smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc(Cn2cncn2)o1)N1CC[C@@H](Cc2noc(-c3ccncc3)n2)C1 ZINC000581781592 1078746325 /nfs/dbraw/zinc/74/63/25/1078746325.db2.gz CMJNCYKJZSMSRW-AWEZNQCLSA-N 0 0 405.418 2.069 50 0 HEAARN O=C(C[C@H]1CCOC2(CCN(C(=O)c3ccccc3F)CC2)C1)N1CCOCC1 ZINC000581786236 1078766079 /nfs/dbraw/zinc/76/60/79/1078766079.db2.gz QDSGFDZHJYKLQL-QGZVFWFLSA-N 0 0 404.482 2.476 50 0 HEAARN COc1ccc2c(c1)c(CN1CCn3nnc(CCC(=O)N4CCCC4)c3C1)cn2C ZINC000581792113 1078774601 /nfs/dbraw/zinc/77/46/01/1078774601.db2.gz AAQRCAIXMBHBMD-UHFFFAOYSA-N 0 0 422.533 2.349 50 0 HEAARN COc1ccccc1CNC(=O)[C@@H]1CCN(c2cnn(Cc3ccccc3)c(=O)c2)C1 ZINC000581792772 1078775725 /nfs/dbraw/zinc/77/57/25/1078775725.db2.gz PJMCLBPPFSMDBB-HXUWFJFHSA-N 0 0 418.497 2.443 50 0 HEAARN COc1ccc(CCC(=O)N2CC(N(C(=O)NC(C)C)C3CCOCC3)C2)cc1 ZINC000581794892 1078777104 /nfs/dbraw/zinc/77/71/04/1078777104.db2.gz WYWAMHQIRLSYSW-UHFFFAOYSA-N 0 0 403.523 2.438 50 0 HEAARN O=C(c1cccnc1)N1CCC[C@H](c2nc(CCOCC3CCOCC3)no2)C1 ZINC000581821170 1078790090 /nfs/dbraw/zinc/79/00/90/1078790090.db2.gz CQKIOSGMHJUVQQ-SFHVURJKSA-N 0 0 400.479 2.470 50 0 HEAARN COCCC1(NC(=O)C2CCOCC2)CCN(C(=O)Cc2cccc(OC)c2)CC1 ZINC000581804824 1078781011 /nfs/dbraw/zinc/78/10/11/1078781011.db2.gz JRXIVBXCAVVMFS-UHFFFAOYSA-N 0 0 418.534 2.178 50 0 HEAARN CCNC(=O)N1CCC(CCOC)(NC(=O)C2(c3ccc(OC)cc3)CC2)CC1 ZINC000581805041 1078781058 /nfs/dbraw/zinc/78/10/58/1078781058.db2.gz QVZKPWQRIUYKGV-UHFFFAOYSA-N 0 0 403.523 2.444 50 0 HEAARN CS(=O)(=O)N1CCC(Cc2ccc(C(=O)NCCc3ccccn3)cc2)CC1 ZINC000581806234 1078782589 /nfs/dbraw/zinc/78/25/89/1078782589.db2.gz WUPVKKYHTWTYNP-UHFFFAOYSA-N 0 0 401.532 2.268 50 0 HEAARN CCn1cc(S(=O)(=O)N2CCC[C@H](n3c(C)cnc3-c3ccncc3)C2)cn1 ZINC000581807521 1078783962 /nfs/dbraw/zinc/78/39/62/1078783962.db2.gz NVGWAKOFSJQOKJ-KRWDZBQOSA-N 0 0 400.508 2.496 50 0 HEAARN CS(=O)(=O)NC1(CC2CC2)CCN(C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000581810930 1078784861 /nfs/dbraw/zinc/78/48/61/1078784861.db2.gz GZWWBKYMSPWYGH-UHFFFAOYSA-N 0 0 409.508 2.174 50 0 HEAARN CCNC(=O)NC1(CC2CC2)CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000581810891 1078784889 /nfs/dbraw/zinc/78/48/89/1078784889.db2.gz FBUWRGMRCGCBRK-UHFFFAOYSA-N 0 0 423.564 2.334 50 0 HEAARN O=C(CCC1CCN(S(=O)(=O)c2ccccc2)CC1)NCCCn1cccn1 ZINC000575312846 1076218287 /nfs/dbraw/zinc/21/82/87/1076218287.db2.gz UWQNZCQHKKGKLE-UHFFFAOYSA-N 0 0 404.536 2.271 50 0 HEAARN Cc1ccc2c(c1)N(CCCC(=O)NCCc1noc(-c3ccncc3)n1)C(=O)CO2 ZINC000575313516 1076219602 /nfs/dbraw/zinc/21/96/02/1076219602.db2.gz LVSSZBFRQRNRDU-UHFFFAOYSA-N 0 0 421.457 2.305 50 0 HEAARN O=C([C@@H]1CCOC1)N1CCC2(CC1)CCc1nn(Cc3ccccc3)c(=O)n1CC2 ZINC000575317547 1076231529 /nfs/dbraw/zinc/23/15/29/1076231529.db2.gz XZBQHYVOMRVGIB-LJQANCHMSA-N 0 0 410.518 2.075 50 0 HEAARN CS(=O)(=O)N1CCC2(CC1)C[C@H](CC(=O)N1CCc3ccccc3C1)CCO2 ZINC000575541938 1076333725 /nfs/dbraw/zinc/33/37/25/1076333725.db2.gz JEZYZJUAWZLYMQ-KRWDZBQOSA-N 0 0 406.548 2.182 50 0 HEAARN COCc1noc(C[C@H]2CCOC3(CCN(C(=O)Cc4cccnc4)CC3)C2)n1 ZINC000575544255 1076335266 /nfs/dbraw/zinc/33/52/66/1076335266.db2.gz DHYBUXIOZODAJQ-MRXNPFEDSA-N 0 0 400.479 2.184 50 0 HEAARN COc1cccc(S(=O)(=O)N2CCC(N3C[C@H](OC)[C@@H]3c3cccnc3)CC2)c1 ZINC000575559288 1076351045 /nfs/dbraw/zinc/35/10/45/1076351045.db2.gz NSIDULGUVRDMCR-SFTDATJTSA-N 0 0 417.531 2.315 50 0 HEAARN Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1 ZINC000000805051 132233279 /nfs/dbraw/zinc/23/32/79/132233279.db2.gz LRUHBAFPXRZITA-UHFFFAOYSA-N 0 0 417.531 2.403 50 0 HEAARN CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 ZINC000002268651 132250989 /nfs/dbraw/zinc/25/09/89/132250989.db2.gz RCKXYWLAHTUGMB-UHFFFAOYSA-N 0 0 412.465 2.435 50 0 HEAARN Cn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2c1nc1ccccn1c2=O ZINC000002916991 132259627 /nfs/dbraw/zinc/25/96/27/132259627.db2.gz MCVVRAWIOJXQES-UHFFFAOYSA-N 0 0 405.433 2.288 50 0 HEAARN O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCc2ccccc21 ZINC000003364049 132265357 /nfs/dbraw/zinc/26/53/57/132265357.db2.gz YDUUUDBYDJQFNA-UHFFFAOYSA-N 0 0 422.890 2.141 50 0 HEAARN CCOC(=O)N1CCN(c2nc(N(C)c3ccccc3)nc(-n3ccnc3)n2)CC1 ZINC000004171627 132272529 /nfs/dbraw/zinc/27/25/29/132272529.db2.gz AJBFJKPHLHWLLP-UHFFFAOYSA-N 0 0 408.466 2.104 50 0 HEAARN COc1ccc(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1 ZINC000004505850 132277933 /nfs/dbraw/zinc/27/79/33/132277933.db2.gz JVDLVNGYSMFGTJ-UHFFFAOYSA-N 0 0 402.422 2.349 50 0 HEAARN O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000004901732 132292382 /nfs/dbraw/zinc/29/23/82/132292382.db2.gz VWRKXDAPBBXNCM-MRXNPFEDSA-N 0 0 423.469 2.286 50 0 HEAARN Cc1ccc(NC(=O)[C@H]2C=C([O-])NC(N3CCN(c4ccccc4F)CC3)=[NH+]2)cc1 ZINC000004914964 132293972 /nfs/dbraw/zinc/29/39/72/132293972.db2.gz BXWRPFRFVGLYGK-GOSISDBHSA-N 0 0 409.465 2.139 50 0 HEAARN O=C(Nc1ccc(Cl)cc1)[C@H]1C=C([O-])NC(N2CCN(c3ccccc3)CC2)=[NH+]1 ZINC000004914819 132294065 /nfs/dbraw/zinc/29/40/65/132294065.db2.gz XZSHKMLFBLCMHD-GOSISDBHSA-N 0 0 411.893 2.345 50 0 HEAARN COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(C)(=O)=O)cc1F ZINC000005099706 132301335 /nfs/dbraw/zinc/30/13/35/132301335.db2.gz LBWTWBLEPKKZLM-UHFFFAOYSA-N 0 0 414.480 2.347 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)C2CCC2)c1 ZINC000005199819 132303891 /nfs/dbraw/zinc/30/38/91/132303891.db2.gz LVFSSENAXVCICE-UHFFFAOYSA-N 0 0 408.568 2.208 50 0 HEAARN O=C(NCc1ccccn1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000006899846 132320120 /nfs/dbraw/zinc/32/01/20/132320120.db2.gz HIRXDBWBTONIOS-UHFFFAOYSA-N 0 0 405.506 2.481 50 0 HEAARN Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)Nc1cccnc1 ZINC000006915376 132320556 /nfs/dbraw/zinc/32/05/56/132320556.db2.gz HLCXNHDNRZVUAM-UHFFFAOYSA-N 0 0 407.478 2.082 50 0 HEAARN COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)NC1CC1 ZINC000007125248 132322582 /nfs/dbraw/zinc/32/25/82/132322582.db2.gz XUVUQQHBJQJAJO-UHFFFAOYSA-N 0 0 415.515 2.098 50 0 HEAARN C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCCc3ccccc32)C1=O ZINC000007115152 132322598 /nfs/dbraw/zinc/32/25/98/132322598.db2.gz SCXSSAVHSDUOTE-HSZRJFAPSA-N 0 0 406.486 2.414 50 0 HEAARN CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3ccccc3N)cc2)CC1 ZINC000007456082 132324454 /nfs/dbraw/zinc/32/44/54/132324454.db2.gz APEYWGKIVKWGDC-UHFFFAOYSA-N 0 0 420.560 2.081 50 0 HEAARN Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1 ZINC000007493839 132324742 /nfs/dbraw/zinc/32/47/42/132324742.db2.gz ILTYRZXRHUBUGY-UHFFFAOYSA-N 0 0 414.481 2.480 50 0 HEAARN O=C(CNC(=O)c1sc2ccccc2c1Cl)N1CCN(c2ncccn2)CC1 ZINC000008112794 132327502 /nfs/dbraw/zinc/32/75/02/132327502.db2.gz WQHQMBGPTHTFNB-UHFFFAOYSA-N 0 0 415.906 2.423 50 0 HEAARN CN(Cc1ccccc1N1CCOCC1)C(=O)CCn1ncc(=O)c2ccccc21 ZINC000008131993 132327723 /nfs/dbraw/zinc/32/77/23/132327723.db2.gz NSTUTGDVJFWXEQ-UHFFFAOYSA-N 0 0 406.486 2.282 50 0 HEAARN CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O ZINC000008165153 132328159 /nfs/dbraw/zinc/32/81/59/132328159.db2.gz MQQCGEPKWWXDCD-UHFFFAOYSA-N 0 0 402.495 2.353 50 0 HEAARN Cc1cn2c(nc(C)c(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)c2=O)s1 ZINC000008589464 132330619 /nfs/dbraw/zinc/33/06/19/132330619.db2.gz DLVZRQQIQGNYON-UHFFFAOYSA-N 0 0 420.516 2.010 50 0 HEAARN O=C(Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O)NCc1ccccc1F ZINC000008599249 132331153 /nfs/dbraw/zinc/33/11/53/132331153.db2.gz WPFXUSWAECBMGU-UHFFFAOYSA-N 0 0 421.476 2.025 50 0 HEAARN COC(=O)CC1(CC(=O)OC)C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O ZINC000008926143 132334172 /nfs/dbraw/zinc/33/41/72/132334172.db2.gz BIKFJGWGWAXRHF-UHFFFAOYSA-N 0 0 424.409 2.299 50 0 HEAARN CCOC(=O)C1CCN(C(=O)C2CCN(c3nc(Cl)nc4nc[nH]c43)CC2)CC1 ZINC000008992878 132334605 /nfs/dbraw/zinc/33/46/05/132334605.db2.gz LPOROWFQYOOQEC-UHFFFAOYSA-N 0 0 420.901 2.024 50 0 HEAARN O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCN(c2ccc(F)cc2)CC1 ZINC000009161005 132336789 /nfs/dbraw/zinc/33/67/89/132336789.db2.gz UEKGLJJRSOWXDA-UHFFFAOYSA-N 0 0 400.845 2.481 50 0 HEAARN O=C(c1cccs1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 ZINC000010256385 132345496 /nfs/dbraw/zinc/34/54/96/132345496.db2.gz DCDULBKXDKHEFN-UHFFFAOYSA-N 0 0 409.450 2.374 50 0 HEAARN COc1ccccc1N1CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)CC1 ZINC000010178098 132345501 /nfs/dbraw/zinc/34/55/01/132345501.db2.gz YVLNUAKGZAXJSL-UHFFFAOYSA-N 0 0 408.546 2.162 50 0 HEAARN COC(=O)c1ccccc1NC(=O)CSc1nc(C)cc(N2CCOCC2)n1 ZINC000010383753 132345933 /nfs/dbraw/zinc/34/59/33/132345933.db2.gz GSELDSXYTMCZEN-UHFFFAOYSA-N 0 0 402.476 2.139 50 0 HEAARN O=C(NCc1ccc(N2CCOCC2)nc1)C1CCN(C(=O)c2cccs2)CC1 ZINC000010719620 132346455 /nfs/dbraw/zinc/34/64/55/132346455.db2.gz XMGTUXYJQCLWCS-UHFFFAOYSA-N 0 0 414.531 2.148 50 0 HEAARN C[C@@H]1CN(C(=O)c2coc(CN3CCN(c4ccccc4F)CC3)n2)C[C@H](C)O1 ZINC000011874363 132351639 /nfs/dbraw/zinc/35/16/39/132351639.db2.gz PKHNTCQVHSZZLE-IYBDPMFKSA-N 0 0 402.470 2.385 50 0 HEAARN O=C(c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1)N1CCCc2ccccc21 ZINC000012030518 132353247 /nfs/dbraw/zinc/35/32/47/132353247.db2.gz VHSRGSIHRZQLSV-SFHVURJKSA-N 0 0 419.524 2.240 50 0 HEAARN COc1ccc(OCCNC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1 ZINC000012194442 132356356 /nfs/dbraw/zinc/35/63/56/132356356.db2.gz ZWRIJFOYHYQNFL-UHFFFAOYSA-N 0 0 404.488 2.434 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC(=O)Nc2ccccc21 ZINC000012234853 132357327 /nfs/dbraw/zinc/35/73/27/132357327.db2.gz DBSSCQYBFCLQJX-UHFFFAOYSA-N 0 0 417.462 2.212 50 0 HEAARN CC(=O)Nc1ncc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)s1 ZINC000012379789 132359262 /nfs/dbraw/zinc/35/92/62/132359262.db2.gz IZUCZWCDXSPGDD-UHFFFAOYSA-N 0 0 400.913 2.266 50 0 HEAARN O=S(=O)(CCCOc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 ZINC000012440634 132360258 /nfs/dbraw/zinc/36/02/58/132360258.db2.gz VAXLTXYGKHEUDN-UHFFFAOYSA-N 0 0 404.488 2.336 50 0 HEAARN C[C@@H]1CN(c2nc3ccccc3nc2SCC(=O)N2CCOCC2)C[C@H](C)O1 ZINC000013361922 132455254 /nfs/dbraw/zinc/45/52/54/132455254.db2.gz XHGHTRYTAGNSTC-GASCZTMLSA-N 0 0 402.520 2.194 50 0 HEAARN CCN1C[C@@H](CN(C)CC(=O)Nc2ccc(S(C)(=O)=O)cc2)Oc2ccccc21 ZINC000014704988 132460367 /nfs/dbraw/zinc/46/03/67/132460367.db2.gz PHRLBYSWSKXIAY-QGZVFWFLSA-N 0 0 417.531 2.248 50 0 HEAARN COc1ccc(CCN2C(=O)C[C@@H](N3CCN(c4ccccc4)CC3)C2=O)cc1OC ZINC000019560605 132467980 /nfs/dbraw/zinc/46/79/80/132467980.db2.gz NNPBGOFBGXVKJE-HXUWFJFHSA-N 0 0 423.513 2.196 50 0 HEAARN C1CCc2c(c3c(nc2N2CCOCC2)sc2c3nnnc2N2CCOCC2)C1 ZINC000020813921 132471256 /nfs/dbraw/zinc/47/12/56/132471256.db2.gz IFWDNYRUHNWVFZ-UHFFFAOYSA-N 0 0 412.519 2.187 50 0 HEAARN Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc(C)n2)n1 ZINC000023144472 132478652 /nfs/dbraw/zinc/47/86/52/132478652.db2.gz GRDHXULJNRBXIW-UHFFFAOYSA-N 0 0 418.548 2.160 50 0 HEAARN COc1cccc(OCCOC[C@H](O)CN2CCN(c3ccccc3F)CC2)c1 ZINC000023224728 132479458 /nfs/dbraw/zinc/47/94/58/132479458.db2.gz BFWSUMOFDJVYAD-GOSISDBHSA-N 0 0 404.482 2.413 50 0 HEAARN COc1cccc(N2CCN(C(=O)[C@H]3CC(=O)N(CCc4ccccc4)C3)CC2)c1 ZINC000031358231 132498379 /nfs/dbraw/zinc/49/83/79/132498379.db2.gz STQUPRLIIHOBSH-FQEVSTJZSA-N 0 0 407.514 2.435 50 0 HEAARN COc1cccc(CNC(=O)NC2CCN(c3nc4ccccc4n(C)c3=O)CC2)c1 ZINC000033169687 132778091 /nfs/dbraw/zinc/77/80/91/132778091.db2.gz LFSCKFQFHZCTRM-UHFFFAOYSA-N 0 0 421.501 2.410 50 0 HEAARN Cc1c(S(=O)(=O)N2CCc3nc(N4CCCCC4)ncc3C2)cnn1C(F)F ZINC000035484021 132802244 /nfs/dbraw/zinc/80/22/44/132802244.db2.gz BMVILGXOTJVITG-UHFFFAOYSA-N 0 0 412.466 2.114 50 0 HEAARN Cc1cc(NC(=O)CN2c3cc(C(=O)N(C)C)ccc3N3CCCC[C@@H]3C2=O)no1 ZINC000035508630 132802303 /nfs/dbraw/zinc/80/23/03/132802303.db2.gz DCVFWZAGAKAVLI-MRXNPFEDSA-N 0 0 411.462 2.029 50 0 HEAARN CC(=O)c1cccc(NC(=O)COc2coc(CN3CCSCC3)cc2=O)c1 ZINC000044901599 518429267 /nfs/dbraw/zinc/42/92/67/518429267.db2.gz XBROJHPYMLVNDW-UHFFFAOYSA-N 0 0 402.472 2.409 50 0 HEAARN CC(=O)c1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)c1 ZINC000040478217 518432633 /nfs/dbraw/zinc/43/26/33/518432633.db2.gz CSIKCLBVBAOQLY-UHFFFAOYSA-N 0 0 420.404 2.017 50 0 HEAARN CC(=O)c1ccccc1OCCN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000032805937 518476310 /nfs/dbraw/zinc/47/63/10/518476310.db2.gz HUEPJPGDAILEGQ-QFIPXVFZSA-N 0 0 410.470 2.394 50 0 HEAARN CC(C)(C)OC(=O)N1CCN(CCNS(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000044227260 518810022 /nfs/dbraw/zinc/81/00/22/518810022.db2.gz YEEQTGYIEOQLMH-UHFFFAOYSA-N 0 0 403.932 2.171 50 0 HEAARN CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(=O)n2cc(C)ccc2n1 ZINC000032666582 519699077 /nfs/dbraw/zinc/69/90/77/519699077.db2.gz HZUNWMCOWLFYIH-HXUWFJFHSA-N 0 0 418.453 2.275 50 0 HEAARN CC(C)NC(=O)CN1c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2C(C)(C)C1=O ZINC000045913384 519707041 /nfs/dbraw/zinc/70/70/41/519707041.db2.gz CTAZMVQTYDGPFP-HNNXBMFYSA-N 0 0 421.563 2.256 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CC(C)C)c2=O)cc1 ZINC000040478626 519723209 /nfs/dbraw/zinc/72/32/09/519723209.db2.gz RBZDKSBAVDMECH-UHFFFAOYSA-N 0 0 408.458 2.416 50 0 HEAARN CC(C)n1ncc2cc(C(=O)O[C@@H](C)C(=O)Nc3sccc3C(N)=O)cnc21 ZINC000032866038 520081366 /nfs/dbraw/zinc/08/13/66/520081366.db2.gz LOGNWFIPAZQLPX-JTQLQIEISA-N 0 0 401.448 2.357 50 0 HEAARN CCNc1nc(N(C)C)nc(-n2cnc(SCCOc3ccc(C)cc3)n2)n1 ZINC000025496455 520357844 /nfs/dbraw/zinc/35/78/44/520357844.db2.gz GRMFTAZDTPFISM-UHFFFAOYSA-N 0 0 400.512 2.430 50 0 HEAARN CCCCN(C)C(=O)Cn1c(=O)c2c(C)cc(C)nc2n(-c2ccccc2OC)c1=O ZINC000020582729 520383380 /nfs/dbraw/zinc/38/33/80/520383380.db2.gz GPKJIVGNTMCBTJ-UHFFFAOYSA-N 0 0 424.501 2.431 50 0 HEAARN CC1(C)CS(=O)(=O)N(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)C1=O ZINC000019797415 520512846 /nfs/dbraw/zinc/51/28/46/520512846.db2.gz ILUFTQFMEFEEAS-UHFFFAOYSA-N 0 0 416.455 2.048 50 0 HEAARN CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NCc1ccccn1)C(=O)CS2 ZINC000045960759 520556319 /nfs/dbraw/zinc/55/63/19/520556319.db2.gz XIHPTMKITUPDGO-UHFFFAOYSA-N 0 0 412.515 2.319 50 0 HEAARN CCOC(=O)Cc1csc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)n1 ZINC000032101872 520908835 /nfs/dbraw/zinc/90/88/35/520908835.db2.gz LTSCUEPOWQSRRK-AWEZNQCLSA-N 0 0 416.459 2.368 50 0 HEAARN CCN(CC)c1nc2ncn(CC(=O)NCc3cccc(OC)c3)c(=O)c2s1 ZINC000045970346 520930122 /nfs/dbraw/zinc/93/01/22/520930122.db2.gz LSCSJHLAXUNCHO-UHFFFAOYSA-N 0 0 401.492 2.024 50 0 HEAARN CCCC[C@H](NC(=O)CN1CSCC1=O)C(=O)Nc1cccc(N2CCCC2)c1 ZINC000072280576 521218151 /nfs/dbraw/zinc/21/81/51/521218151.db2.gz RSOLSQSTBPGUMO-SFHVURJKSA-N 0 0 418.563 2.433 50 0 HEAARN CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCN3CCOCC3)c12 ZINC000020546980 521260856 /nfs/dbraw/zinc/26/08/56/521260856.db2.gz HTFKSLUNDSZHDO-UHFFFAOYSA-N 0 0 402.491 2.271 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(c3ccc4nnc(C)n4n3)C2)cc1 ZINC000032102668 521509050 /nfs/dbraw/zinc/50/90/50/521509050.db2.gz JJTOFHPOZWWEJV-MRXNPFEDSA-N 0 0 408.462 2.465 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C)cc1 ZINC000040313022 521509552 /nfs/dbraw/zinc/50/95/52/521509552.db2.gz KKDLGDWNMLSXKK-JOCHJYFZSA-N 0 0 407.426 2.411 50 0 biogenic HEAARN CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccnc2-n2ccnc2)c1 ZINC000032778080 521982480 /nfs/dbraw/zinc/98/24/80/521982480.db2.gz DAXUJVLGEVKYME-UHFFFAOYSA-N 0 0 419.894 2.101 50 0 HEAARN CC[C@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000245285225 522084249 /nfs/dbraw/zinc/08/42/49/522084249.db2.gz WMEORZGEPKWLMZ-RFBLXINOSA-N 0 0 416.478 2.064 50 0 HEAARN COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1C ZINC000020567843 522223821 /nfs/dbraw/zinc/22/38/21/522223821.db2.gz UURKOEGBSXOTPM-UHFFFAOYSA-N 0 0 405.476 2.033 50 0 HEAARN COc1cc(CNC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccn1 ZINC000032795063 522420769 /nfs/dbraw/zinc/42/07/69/522420769.db2.gz FVQMCEQVMVOWJB-UHFFFAOYSA-N 0 0 418.519 2.264 50 0 HEAARN COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc(OC)c1 ZINC000020181813 522650215 /nfs/dbraw/zinc/65/02/15/522650215.db2.gz SNMOCSPPIQVNCE-UHFFFAOYSA-N 0 0 405.476 2.138 50 0 HEAARN COc1cc2ncn(CCC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)c2cc1OC ZINC000032101643 523069993 /nfs/dbraw/zinc/06/99/93/523069993.db2.gz BFVKIAHRQGBVMG-UHFFFAOYSA-N 0 0 410.430 2.401 50 0 HEAARN COCc1nnc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C(C)C)s1 ZINC000040284399 523251919 /nfs/dbraw/zinc/25/19/19/523251919.db2.gz OVLFRUWOOTXWAU-LJQANCHMSA-N 0 0 415.475 2.011 50 0 HEAARN COc1ccc(-n2nnc3c2ncn(Cc2nc(-c4cccs4)no2)c3=O)cc1 ZINC000044166594 523355208 /nfs/dbraw/zinc/35/52/08/523355208.db2.gz JMVVDQRQNJCQSG-UHFFFAOYSA-N 0 0 407.415 2.146 50 0 HEAARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)C1=O ZINC000245285410 523630723 /nfs/dbraw/zinc/63/07/23/523630723.db2.gz XCJRWTMIKVSWIS-ZDPZECHZSA-N 0 0 415.490 2.082 50 0 HEAARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(C3CC3)C2)c1 ZINC000032727178 523650567 /nfs/dbraw/zinc/65/05/67/523650567.db2.gz KWBDRKSRDDHHIT-OAHLLOKOSA-N 0 0 413.499 2.461 50 0 HEAARN CN1C(=O)Cc2cc(S(=O)(=O)NCCc3csc(-c4cccnc4)n3)ccc21 ZINC000019942471 523712808 /nfs/dbraw/zinc/71/28/08/523712808.db2.gz HDPDGGPQBYIZQN-UHFFFAOYSA-N 0 0 414.512 2.245 50 0 HEAARN COc1ccc(C)cc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O ZINC000000893787 523817314 /nfs/dbraw/zinc/81/73/14/523817314.db2.gz KCFUTBHHQABEGM-UHFFFAOYSA-N 0 0 417.531 2.118 50 0 HEAARN COc1ccc(CCNC(=O)Cn2nc(-c3ccc(F)cc3OC)ccc2=O)cc1 ZINC000044920120 523961617 /nfs/dbraw/zinc/96/16/17/523961617.db2.gz HYPABJBJLKJQFU-UHFFFAOYSA-N 0 0 411.433 2.426 50 0 HEAARN CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C)O3)CC1 ZINC000032958861 523964180 /nfs/dbraw/zinc/96/41/80/523964180.db2.gz LHVXFTUQSWJLTI-UONOGXRCSA-N 0 0 423.535 2.030 50 0 HEAARN COc1ccc(CCNC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC ZINC000043382579 523965588 /nfs/dbraw/zinc/96/55/88/523965588.db2.gz YTAXIGZCVXNILC-UHFFFAOYSA-N 0 0 407.492 2.318 50 0 HEAARN COc1ccc(CCNC(=O)c2sccc2S(=O)(=O)NC2CC2)cc1OC ZINC000032855922 523973822 /nfs/dbraw/zinc/97/38/22/523973822.db2.gz ZNOYBHLAFBUUJC-UHFFFAOYSA-N 0 0 410.517 2.179 50 0 HEAARN CN(C)C(=O)Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1 ZINC000045961336 523998228 /nfs/dbraw/zinc/99/82/28/523998228.db2.gz KDEWWFJUBYSQDW-OAHLLOKOSA-N 0 0 409.442 2.038 50 0 HEAARN CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)COc1cccc2c1ccn2CCOC ZINC000263585373 524089251 /nfs/dbraw/zinc/08/92/51/524089251.db2.gz HXBSVYLNFFYNOE-NRFANRHFSA-N 0 0 421.497 2.366 50 0 biogenic HEAARN Cc1cccc(-c2nnc(SCC(=O)NCCc3cccs3)n2CC(N)=O)c1 ZINC000032741953 524125580 /nfs/dbraw/zinc/12/55/80/524125580.db2.gz ZZDDNOLNIZFFNN-UHFFFAOYSA-N 0 0 415.544 2.251 50 0 HEAARN Cc1ccc(C)c([C@H](C)NC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)c1 ZINC000032731517 524211437 /nfs/dbraw/zinc/21/14/37/524211437.db2.gz YEVCCADMITZXKX-INIZCTEOSA-N 0 0 417.531 2.278 50 0 HEAARN C[C@H](CNC(=O)/C=C/c1ccc2c(c1)OCO2)NC(=O)/C=C\c1ccc2c(c1)OCO2 ZINC000044790601 524366886 /nfs/dbraw/zinc/36/68/86/524366886.db2.gz DLAHVXNNXYACGF-VHWWTAKWSA-N 0 0 422.437 2.492 50 0 HEAARN COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3cc(Cl)ccc3OC)C2=O)cc1 ZINC000032736632 524384596 /nfs/dbraw/zinc/38/45/96/524384596.db2.gz WLZAAMPOEPJJJA-UHFFFAOYSA-N 0 0 417.805 2.291 50 0 HEAARN COc1ccc(NC(=O)Cn2cnc3nc(N4CCSCC4)sc3c2=O)cc1 ZINC000045970665 524532750 /nfs/dbraw/zinc/53/27/50/524532750.db2.gz BINRLUSXRRPBOW-UHFFFAOYSA-N 0 0 417.516 2.054 50 0 HEAARN C[C@H]1C[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C(=O)O1 ZINC000032736157 524821926 /nfs/dbraw/zinc/82/19/26/524821926.db2.gz CLSUNONXPIIRTD-SCLBCKFNSA-N 0 0 401.440 2.299 50 0 HEAARN C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000072404508 525031326 /nfs/dbraw/zinc/03/13/26/525031326.db2.gz FIXMVGNGGXVVSL-LBPRGKRZSA-N 0 0 406.849 2.128 50 0 HEAARN Cc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3C)c2=O)cc1F ZINC000040477206 525106080 /nfs/dbraw/zinc/10/60/80/525106080.db2.gz WYPGYECNAIJAOF-UHFFFAOYSA-N 0 0 406.421 2.431 50 0 HEAARN Cc1cc(NC(=O)[C@@H](C)OC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)no1 ZINC000032869296 525209952 /nfs/dbraw/zinc/20/99/52/525209952.db2.gz ONIRDUGDLGFFRX-SNVBAGLBSA-N 0 0 407.345 2.264 50 0 HEAARN C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000032801557 525344759 /nfs/dbraw/zinc/34/47/59/525344759.db2.gz PWQWXAQXNJDADM-JOCHJYFZSA-N 0 0 419.441 2.184 50 0 HEAARN Cc1ccccc1[C@H](CC(=O)NCCNC(=O)c1ccc(Cl)cc1)NC(N)=O ZINC000032796286 525421516 /nfs/dbraw/zinc/42/15/16/525421516.db2.gz BLCGEXZIFSLBNR-KRWDZBQOSA-N 0 0 402.882 2.294 50 0 HEAARN COc1cccc(-c2ccc(=O)n(CC(=O)Nc3nnc([C@H]4CCCO4)s3)n2)c1 ZINC000044890011 525711621 /nfs/dbraw/zinc/71/16/21/525711621.db2.gz YZIFNGUZWPRPEG-OAHLLOKOSA-N 0 0 413.459 2.261 50 0 HEAARN Cc1ccc(-c2csc3ncn(NC(=O)CCN4C(=O)CCC4=O)c(=O)c23)cc1 ZINC000032819942 525788312 /nfs/dbraw/zinc/78/83/12/525788312.db2.gz OZTMVFRREZCGSV-UHFFFAOYSA-N 0 0 410.455 2.043 50 0 HEAARN Cc1ccc(-c2nnn(CC(=O)N3CCC[C@H](c4nnc5ccccn54)C3)n2)cc1 ZINC000032904419 525868197 /nfs/dbraw/zinc/86/81/97/525868197.db2.gz GZHZFXKCGIFNRN-KRWDZBQOSA-N 0 0 402.462 2.097 50 0 HEAARN C[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)NC(=O)NC1CCCCC1 ZINC000032950249 526008191 /nfs/dbraw/zinc/00/81/91/526008191.db2.gz VONQKYAAHBIANA-LLVKDONJSA-N 0 0 406.487 2.437 50 0 HEAARN C[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)NC1CCCCCC1 ZINC000032776460 526013505 /nfs/dbraw/zinc/01/35/05/526013505.db2.gz GGGLLCRAYZEHOK-ZIAGYGMSSA-N 0 0 414.597 2.112 50 0 HEAARN Cc1ccc(C(=O)C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1 ZINC000024749785 526019904 /nfs/dbraw/zinc/01/99/04/526019904.db2.gz CLDQLUHWBNRHKD-UHFFFAOYSA-N 0 0 409.486 2.490 50 0 HEAARN COc1cccc(Cn2nnc3c2ncn(CC(=O)Nc2ccc(C)cc2C)c3=O)c1 ZINC000040478135 526113039 /nfs/dbraw/zinc/11/30/39/526113039.db2.gz BSPIOMDWDBZDPS-UHFFFAOYSA-N 0 0 418.457 2.300 50 0 HEAARN COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2nc[nH]n2)c1 ZINC000032776418 526181040 /nfs/dbraw/zinc/18/10/40/526181040.db2.gz GSLUWECENIDCAR-UHFFFAOYSA-N 0 0 408.443 2.243 50 0 HEAARN COc1cccc(NC(=O)c2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1 ZINC000032089690 526202370 /nfs/dbraw/zinc/20/23/70/526202370.db2.gz MLUGIISSBFEKTF-INIZCTEOSA-N 0 0 403.460 2.256 50 0 HEAARN O=C(NCCN1CCOCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000020568033 526319854 /nfs/dbraw/zinc/31/98/54/526319854.db2.gz PHWIJVQDQVTIRJ-OAQYLSRUSA-N 0 0 415.515 2.116 50 0 HEAARN O=C(NCCc1ccccn1)c1coc(CN2CCN(Cc3ccccc3)CC2)n1 ZINC000020535175 526435557 /nfs/dbraw/zinc/43/55/57/526435557.db2.gz DYGURCZQSKEDMY-UHFFFAOYSA-N 0 0 405.502 2.360 50 0 HEAARN O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 ZINC000045911610 526558948 /nfs/dbraw/zinc/55/89/48/526558948.db2.gz QCJMQALNDNSKSI-MRXNPFEDSA-N 0 0 412.471 2.282 50 0 HEAARN O=C(c1ccc(C(F)(F)F)cn1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000032903057 526665468 /nfs/dbraw/zinc/66/54/68/526665468.db2.gz ZWOSQAMYJNNERQ-UHFFFAOYSA-N 0 0 413.421 2.388 50 0 HEAARN O=C(CNC(=O)c1cccc(Cl)c1)NC[C@@H](c1cccs1)N1CCOCC1 ZINC000032721177 526859490 /nfs/dbraw/zinc/85/94/90/526859490.db2.gz LWVNTOHVMSVCIV-INIZCTEOSA-N 0 0 407.923 2.321 50 0 HEAARN NC(=O)CN1c2ccccc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(F)cc2F)C1=O ZINC000032104834 526881764 /nfs/dbraw/zinc/88/17/64/526881764.db2.gz JCJZIIFSAZXJDC-OAQYLSRUSA-N 0 0 423.379 2.260 50 0 HEAARN O=C(COCc1nc2ccccc2s1)NC[C@]1(N2CCOCC2)CCSC1 ZINC000031939844 526942075 /nfs/dbraw/zinc/94/20/75/526942075.db2.gz NBXREIBYQRJIIM-LJQANCHMSA-N 0 0 407.561 2.137 50 0 HEAARN 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O=C(NCc1nc(-c2cccnc2)no1)[C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1 ZINC000012584198 558433647 /nfs/dbraw/zinc/43/36/47/558433647.db2.gz AKZUHLVUUYXSDD-MRXNPFEDSA-N 0 0 409.421 2.326 50 0 HEAARN O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)Nc1ccc2c(c1)OCO2 ZINC000004354166 558439839 /nfs/dbraw/zinc/43/98/39/558439839.db2.gz ZLWZLLQPIXZDGK-UHFFFAOYSA-N 0 0 412.427 2.459 50 0 HEAARN CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1O ZINC000012629641 558441349 /nfs/dbraw/zinc/44/13/49/558441349.db2.gz TVOODOLXUUWCCS-UXBLZVDNSA-N 0 0 402.188 2.308 50 0 HEAARN CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O ZINC000021741101 558447574 /nfs/dbraw/zinc/44/75/74/558447574.db2.gz AYPFARCHGAECJJ-SFHVURJKSA-N 0 0 420.878 2.296 50 0 HEAARN O=C(NC[C@@H]1COCCO1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 ZINC000012707091 558450343 /nfs/dbraw/zinc/45/03/43/558450343.db2.gz VADKEJGCXLIJLV-LJQANCHMSA-N 0 0 422.529 2.380 50 0 HEAARN CC1CCN(Cc2nnnn2CC(=O)NCc2csc(-c3ccccc3)n2)CC1 ZINC000012710982 558452354 /nfs/dbraw/zinc/45/23/54/558452354.db2.gz RPCAUSVGOPAKBT-UHFFFAOYSA-N 0 0 411.535 2.345 50 0 HEAARN NS(=O)(=O)c1cnc(N2CCO[C@@H](c3ccc(Br)cc3)C2)s1 ZINC000072073070 558455067 /nfs/dbraw/zinc/45/50/67/558455067.db2.gz SAPJAMHKEPUURL-LLVKDONJSA-N 0 0 404.311 2.131 50 0 HEAARN CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(=O)[nH]c2ccccc21 ZINC000021972651 558456893 /nfs/dbraw/zinc/45/68/93/558456893.db2.gz STZNOMKXRBCZIG-UHFFFAOYSA-N 0 0 413.499 2.286 50 0 HEAARN CC[C@@H]1C(=O)NCCN1C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1 ZINC000012758422 558460376 /nfs/dbraw/zinc/46/03/76/558460376.db2.gz XBBVEDLQZNELFD-CQSZACIVSA-N 0 0 410.396 2.349 50 0 HEAARN COc1cccc(-c2noc(CN3c4ccc(S(N)(=O)=O)cc4C[C@H]3C)n2)c1 ZINC000012799215 558471071 /nfs/dbraw/zinc/47/10/71/558471071.db2.gz DQUOZQZMFQLFQZ-GFCCVEGCSA-N 0 0 400.460 2.344 50 0 HEAARN C[C@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000012803222 558472595 /nfs/dbraw/zinc/47/25/95/558472595.db2.gz WFZRPIZBTKZHJR-CQSZACIVSA-N 0 0 415.506 2.109 50 0 HEAARN O=C(CN1CCOCC1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000022327407 558478587 /nfs/dbraw/zinc/47/85/87/558478587.db2.gz UJBIDEIPHOUWAS-UHFFFAOYSA-N 0 0 401.294 2.002 50 0 HEAARN Cc1cn2c(nc3c2c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n1-c1ccccc1F ZINC000004370448 558479404 /nfs/dbraw/zinc/47/94/04/558479404.db2.gz NOHQSQYIBHMPRW-UHFFFAOYSA-N 0 0 411.437 2.201 50 0 HEAARN CCOCCCn1c(C)cn2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C ZINC000004370726 558479864 /nfs/dbraw/zinc/47/98/64/558479864.db2.gz BRGJWQSHCMWWSB-UHFFFAOYSA-N 0 0 409.490 2.241 50 0 HEAARN CCOCCCn1c(C)c(C)n2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C ZINC000004370734 558479876 /nfs/dbraw/zinc/47/98/76/558479876.db2.gz IFVFKVLOXNALRU-UHFFFAOYSA-N 0 0 409.490 2.241 50 0 HEAARN Cc1nc(-c2cccc(NC(=O)CN3CCN(CC(=O)NC(C)C)CC3)c2)cs1 ZINC000022356574 558482726 /nfs/dbraw/zinc/48/27/26/558482726.db2.gz FIYWTESDAOIUPC-UHFFFAOYSA-N 0 0 415.563 2.199 50 0 HEAARN Cc1c(C)n2c(nc3c2c(=O)n(CCc2ccccc2)c(=O)n3C)n1C[C@H]1CCCO1 ZINC000004386528 558487518 /nfs/dbraw/zinc/48/75/18/558487518.db2.gz RGAGWBGFIIRIDI-GOSISDBHSA-N 0 0 421.501 2.188 50 0 HEAARN COC(=O)CC[C@@H](NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C)C(=O)OC ZINC000004388502 558488439 /nfs/dbraw/zinc/48/84/39/558488439.db2.gz XSKYFPLGUZZMGD-OAHLLOKOSA-N 0 0 417.414 2.251 50 0 HEAARN COc1ccc(-c2nc(CN3CCN(C(=O)c4nccnc4N)CC3)cs2)cc1 ZINC000012972630 558489564 /nfs/dbraw/zinc/48/95/64/558489564.db2.gz RGPPTIDEIXVVAT-UHFFFAOYSA-N 0 0 410.503 2.149 50 0 HEAARN CC(C)N(Cc1ccccc1)C(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12 ZINC000022498018 558492327 /nfs/dbraw/zinc/49/23/27/558492327.db2.gz XDPLCGSGZRXCKL-UHFFFAOYSA-N 0 0 407.470 2.456 50 0 HEAARN C[C@H](CNC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccccc1 ZINC000012980309 558493171 /nfs/dbraw/zinc/49/31/71/558493171.db2.gz MFQFGIWAJXDYDD-CQSZACIVSA-N 0 0 410.503 2.474 50 0 HEAARN CN(Cc1nc(N)nc(Nc2ccc(F)cc2)n1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000012983048 558494086 /nfs/dbraw/zinc/49/40/86/558494086.db2.gz DDLPXTPBUYGSAL-UHFFFAOYSA-N 0 0 406.425 2.205 50 0 HEAARN CN(C)C(=O)c1ccc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1 ZINC000012993605 558497660 /nfs/dbraw/zinc/49/76/60/558497660.db2.gz HFQHMGGZBRJVKQ-UHFFFAOYSA-N 0 0 406.442 2.276 50 0 HEAARN Cc1nn(C[C@@H](O)CN2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)c(C)c1Br ZINC000005677849 558499237 /nfs/dbraw/zinc/49/92/37/558499237.db2.gz LXZQHMKELBXEKD-JCGVRSQUSA-N 0 0 412.328 2.435 50 0 HEAARN COc1ccc([C@H](CNC(=O)c2ccc3c(c2)CCN3C(C)=O)N2CCOCC2)cc1 ZINC000022686793 558504663 /nfs/dbraw/zinc/50/46/63/558504663.db2.gz OOCYKUIXXSKNNH-QHCPKHFHSA-N 0 0 423.513 2.408 50 0 HEAARN Cc1cc(=O)oc2cc(OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)ccc12 ZINC000013039641 558506325 /nfs/dbraw/zinc/50/63/25/558506325.db2.gz HHMHIDMZQRTDQV-OAHLLOKOSA-N 0 0 407.488 2.152 50 0 biogenic HEAARN COc1ccccc1-c1noc(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)n1 ZINC000022715362 558506368 /nfs/dbraw/zinc/50/63/68/558506368.db2.gz HPMZHZOVCFZUDC-NRFANRHFSA-N 0 0 422.397 2.441 50 0 HEAARN Cc1cc(Cl)ccc1OCC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000013041922 558507712 /nfs/dbraw/zinc/50/77/12/558507712.db2.gz KRLCTYVRNBBDFV-HOTGVXAUSA-N 0 0 401.912 2.222 50 0 HEAARN Cc1cc(OCC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)ccc1Cl ZINC000013042219 558507891 /nfs/dbraw/zinc/50/78/91/558507891.db2.gz QQWVFEHWLHOTAM-HOCLYGCPSA-N 0 0 401.912 2.222 50 0 HEAARN CC(C)N(C(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 ZINC000013042238 558507966 /nfs/dbraw/zinc/50/79/66/558507966.db2.gz BKBIWWMPXMBJPK-UHFFFAOYSA-N 0 0 407.561 2.496 50 0 HEAARN CCCN(C(=O)COC(=O)c1oc2ccccc2c1COC)[C@@H]1CCS(=O)(=O)C1 ZINC000013055770 558508336 /nfs/dbraw/zinc/50/83/36/558508336.db2.gz AXGDFLFQIDZIBR-CQSZACIVSA-N 0 0 423.487 2.162 50 0 HEAARN Cc1ccc(CN(C)C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000022784280 558510571 /nfs/dbraw/zinc/51/05/71/558510571.db2.gz XWHGUGUKUTZLFR-UHFFFAOYSA-N 0 0 412.509 2.349 50 0 HEAARN CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1 ZINC000013096294 558512971 /nfs/dbraw/zinc/51/29/71/558512971.db2.gz BNHYFXBPUXRQJY-UHFFFAOYSA-N 0 0 405.495 2.475 50 0 HEAARN O=C(CN1CCN(c2nc(-c3ccsc3)nc3ccccc32)CC1)N1CCOCC1 ZINC000022814223 558514236 /nfs/dbraw/zinc/51/42/36/558514236.db2.gz MDPKINQXANATIK-UHFFFAOYSA-N 0 0 423.542 2.339 50 0 HEAARN COc1ccc(-c2nc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)co2)cc1 ZINC000022842288 558516349 /nfs/dbraw/zinc/51/63/49/558516349.db2.gz GPQLUUIMDHGTBV-UHFFFAOYSA-N 0 0 415.471 2.345 50 0 HEAARN COCCN1CCN(CC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)CC1 ZINC000022931825 558524451 /nfs/dbraw/zinc/52/44/51/558524451.db2.gz KKPJLXBRVFTMIN-UHFFFAOYSA-N 0 0 410.518 2.450 50 0 HEAARN Cc1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)on1 ZINC000013163527 558524764 /nfs/dbraw/zinc/52/47/64/558524764.db2.gz IPVHMCYDUKWCMN-UHFFFAOYSA-N 0 0 422.488 2.346 50 0 HEAARN CN(C)C(=O)[C@@H](c1ccccc1)N1CCN([C@H](C(=O)N(C)C)c2ccccc2)CC1 ZINC000022934609 558525843 /nfs/dbraw/zinc/52/58/43/558525843.db2.gz HHIPJPORNXPWDN-SZPZYZBQSA-N 0 0 408.546 2.263 50 0 HEAARN CCOc1ccc(NC(=O)CN(C)C(=O)Cc2c(C)nn(C)c2C)cc1OCC ZINC000022968523 558528279 /nfs/dbraw/zinc/52/82/79/558528279.db2.gz DHDLFHPPIXGACQ-UHFFFAOYSA-N 0 0 402.495 2.474 50 0 HEAARN O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccc2c(c1)OCO2 ZINC000013465350 558533301 /nfs/dbraw/zinc/53/33/01/558533301.db2.gz GBISTPWCQUDRLG-UHFFFAOYSA-N 0 0 422.407 2.268 50 0 HEAARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccnc2)c2c(=O)n(C)c(=O)n(C)c2N1 ZINC000013479236 558534234 /nfs/dbraw/zinc/53/42/34/558534234.db2.gz HDKTUSOSDNCLTA-SFHVURJKSA-N 0 0 418.453 2.054 50 0 HEAARN COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2=O)c1 ZINC000023110916 558534506 /nfs/dbraw/zinc/53/45/06/558534506.db2.gz MUKWCCKXWPRWBR-GFCCVEGCSA-N 0 0 411.414 2.026 50 0 HEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C)CCOc1ccccc1 ZINC000023112776 558534772 /nfs/dbraw/zinc/53/47/72/558534772.db2.gz AMHIUTTUVRIBTN-HXUWFJFHSA-N 0 0 402.516 2.300 50 0 HEAARN COc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(CCO)CC1 ZINC000023119771 558535314 /nfs/dbraw/zinc/53/53/14/558535314.db2.gz BXLJUZYSORRCLU-LADGPHEKSA-N 0 0 423.513 2.071 50 0 HEAARN C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(CN3CCCC3=O)c1)C2=O ZINC000023151818 558539020 /nfs/dbraw/zinc/53/90/20/558539020.db2.gz ZBOCUXNLYVQLNH-QRQCRPRQSA-N 0 0 412.490 2.248 50 0 HEAARN COC(=O)C1=C(CN2CCC[C@H](C)C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000013566283 558541268 /nfs/dbraw/zinc/54/12/68/558541268.db2.gz KSWFRTPPWGGEKZ-ORAYPTAESA-N 0 0 403.479 2.217 50 0 HEAARN CC(=O)N(c1nc(CN2CCN(CC(=O)NC3CC3)CC2)cs1)c1ccccc1 ZINC000023248506 558545589 /nfs/dbraw/zinc/54/55/89/558545589.db2.gz IFTPNHDBZPMBSF-UHFFFAOYSA-N 0 0 413.547 2.224 50 0 HEAARN O=C(CN1CCN(C[C@H](O)COc2ccc(F)cc2)CC1)Nc1ccccc1Cl ZINC000023248481 558545640 /nfs/dbraw/zinc/54/56/40/558545640.db2.gz VQLYRSMBEUWROO-KRWDZBQOSA-N 0 0 421.900 2.475 50 0 HEAARN Cn1c2nc3n(cc(-c4ccccc4)n3-c3ccncc3Cl)c2c(=O)n(C)c1=O ZINC000013618170 558549832 /nfs/dbraw/zinc/54/98/32/558549832.db2.gz GIAGMQIZKHVVJK-UHFFFAOYSA-N 0 0 406.833 2.391 50 0 HEAARN O=C(Cc1ccc2c(c1)OCO2)N1CCOc2ccc(CN3CCOCC3)cc2C1 ZINC000023337900 558550001 /nfs/dbraw/zinc/55/00/01/558550001.db2.gz ZTNKJOIYFVDEAK-UHFFFAOYSA-N 0 0 410.470 2.211 50 0 HEAARN CCN1c2ccc(Br)cc2[C@@H](NC(=O)C(=O)NCc2ccccc2)C1=O ZINC000013626840 558551237 /nfs/dbraw/zinc/55/12/37/558551237.db2.gz GZUYWNPACDHKDU-MRXNPFEDSA-N 0 0 416.275 2.289 50 0 HEAARN COc1ccc(C(=O)NCC(=O)N2CCC([C@@H](O)c3ccccc3)CC2)cc1OC ZINC000023384985 558556261 /nfs/dbraw/zinc/55/62/61/558556261.db2.gz FYHIRUZSYWUKSK-QFIPXVFZSA-N 0 0 412.486 2.406 50 0 HEAARN CCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc21 ZINC000004434552 558556652 /nfs/dbraw/zinc/55/66/52/558556652.db2.gz MTMNZHDVMGCZCU-HNNXBMFYSA-N 0 0 404.517 2.107 50 0 HEAARN COc1ccccc1CCNC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O ZINC000023443199 558558449 /nfs/dbraw/zinc/55/84/49/558558449.db2.gz PIZBWRLYMTXXSO-OYHNWAKOSA-N 0 0 401.507 2.491 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccc(C)cc2)C1 ZINC000004435748 558559253 /nfs/dbraw/zinc/55/92/53/558559253.db2.gz XHPXJOKEXAFUGX-SFHVURJKSA-N 0 0 405.520 2.359 50 0 HEAARN O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000004436561 558559520 /nfs/dbraw/zinc/55/95/20/558559520.db2.gz XYMSSUWJVWXOPR-UHFFFAOYSA-N 0 0 422.557 2.470 50 0 HEAARN COc1ccc(NC(=O)[C@@H](C)OC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 ZINC000023653558 558565412 /nfs/dbraw/zinc/56/54/12/558565412.db2.gz FJRBMXPRHPHNFX-YZGUTLMUSA-N 0 0 417.462 2.066 50 0 HEAARN Cc1ccc(C)c(N([C@H](C)C(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)c1 ZINC000013681643 558566847 /nfs/dbraw/zinc/56/68/47/558566847.db2.gz NZXFBKYAGWPNEU-OAHLLOKOSA-N 0 0 401.488 2.443 50 0 HEAARN O=C(CNC(=O)c1ccccc1)N1CCC[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C1 ZINC000013685845 558569775 /nfs/dbraw/zinc/56/97/75/558569775.db2.gz XECGWESTPISHSX-KRWDZBQOSA-N 0 0 423.469 2.065 50 0 HEAARN O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000023736133 558572186 /nfs/dbraw/zinc/57/21/86/558572186.db2.gz LGSVQYCQFZAERH-UHFFFAOYSA-N 0 0 416.490 2.448 50 0 HEAARN CC[C@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)OC ZINC000013690858 558572725 /nfs/dbraw/zinc/57/27/25/558572725.db2.gz YSYRIPZQPKTNRF-KSSFIOAISA-N 0 0 400.479 2.223 50 0 HEAARN CCn1nc(C(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccccc2c1=O ZINC000023805100 558576371 /nfs/dbraw/zinc/57/63/71/558576371.db2.gz XAVYDIREZHNPSI-UHFFFAOYSA-N 0 0 406.486 2.179 50 0 HEAARN O=C(Cn1c(CN2CCOCC2)nc2ccccc2c1=O)N1CCCc2ccccc21 ZINC000023820000 558577079 /nfs/dbraw/zinc/57/70/79/558577079.db2.gz GSMFDKPHXXQWQA-UHFFFAOYSA-N 0 0 418.497 2.208 50 0 HEAARN COc1cc2cc(C(=O)N[C@@H](C)C(=O)NCc3ccco3)n(C)c2c(OC)c1OC ZINC000013720421 558581487 /nfs/dbraw/zinc/58/14/87/558581487.db2.gz RJUHQUFTSJOWJT-LBPRGKRZSA-N 0 0 415.446 2.232 50 0 HEAARN Cc1nnsc1C(=O)Nc1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1 ZINC000013720652 558581580 /nfs/dbraw/zinc/58/15/80/558581580.db2.gz OJETVYDZOIIELT-CYBMUJFWSA-N 0 0 403.489 2.322 50 0 HEAARN COc1cccc([C@H](NC(=O)CCn2cnc3sccc3c2=O)c2nccn2C)c1 ZINC000024021079 558584782 /nfs/dbraw/zinc/58/47/82/558584782.db2.gz LMPKMFOJRHRABD-SFHVURJKSA-N 0 0 423.498 2.496 50 0 HEAARN C[C@H](NS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1)c1ccccc1 ZINC000013728555 558585661 /nfs/dbraw/zinc/58/56/61/558585661.db2.gz NVMRJTUQPRWTMS-AWEZNQCLSA-N 0 0 422.528 2.429 50 0 HEAARN COC(=O)c1ccccc1NC(=O)c1nn([C@@H]2CCS(=O)(=O)C2)c2c1CCCC2 ZINC000013735152 558588210 /nfs/dbraw/zinc/58/82/10/558588210.db2.gz LOHCDHYLGYWSIM-CYBMUJFWSA-N 0 0 417.487 2.160 50 0 HEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000013739352 558588999 /nfs/dbraw/zinc/58/89/99/558588999.db2.gz ZRDPWRRRZUNYOL-ITICKHJUSA-N 0 0 420.490 2.417 50 0 HEAARN COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(c2ccccn2)CC1 ZINC000013758119 558590756 /nfs/dbraw/zinc/59/07/56/558590756.db2.gz HVIXPXVHNXOPOK-UHFFFAOYSA-N 0 0 407.474 2.419 50 0 HEAARN CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O ZINC000024227169 558592854 /nfs/dbraw/zinc/59/28/54/558592854.db2.gz MEVLIGKUTODYMP-UHFFFAOYSA-N 0 0 423.517 2.487 50 0 HEAARN CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1 ZINC000013839890 558597107 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C[C@H](NC(=O)Nc1ccc(-n2cncn2)cc1C(F)(F)F)C(=O)NCC(F)(F)F ZINC000058159998 558904875 /nfs/dbraw/zinc/90/48/75/558904875.db2.gz VKIBGKARAPJLQL-QMMMGPOBSA-N 0 0 424.305 2.475 50 0 HEAARN Cc1nc(CN2CCN(CC(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)cs1 ZINC000058166166 558906975 /nfs/dbraw/zinc/90/69/75/558906975.db2.gz RZPZXBJKWSKLGM-UHFFFAOYSA-N 0 0 413.547 2.100 50 0 HEAARN COc1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1OC(F)F ZINC000058169192 558907645 /nfs/dbraw/zinc/90/76/45/558907645.db2.gz YHPUUUHXINOOSD-UHFFFAOYSA-N 0 0 411.449 2.067 50 0 HEAARN O=C1c2ccccc2C(=O)N1C[C@H](O)CSc1nnc(NCC(F)(F)F)s1 ZINC000058182978 558910466 /nfs/dbraw/zinc/91/04/66/558910466.db2.gz CAMMVGIEOYBMAP-QMMMGPOBSA-N 0 0 418.422 2.262 50 0 HEAARN O=C(OCC(COC(=O)c1cccnc1)OC(=O)c1cccnc1)c1cccnc1 ZINC000071769368 558911119 /nfs/dbraw/zinc/91/11/19/558911119.db2.gz WPKGDZBZTWXZSG-UHFFFAOYSA-N 0 0 407.382 2.111 50 0 HEAARN O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(Cc2ccccn2)CC1 ZINC000033237546 558914346 /nfs/dbraw/zinc/91/43/46/558914346.db2.gz DYWMNXJXGIZQIL-UHFFFAOYSA-N 0 0 410.562 2.449 50 0 HEAARN COc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC ZINC000019549868 558914593 /nfs/dbraw/zinc/91/45/93/558914593.db2.gz GDIGEKKQCIDEQS-UHFFFAOYSA-N 0 0 406.504 2.219 50 0 HEAARN Cc1cc(NC(=O)[C@H](C)SCC(=O)N2CCC(c3nnc(C4CC4)[nH]3)CC2)no1 ZINC000058251279 558915185 /nfs/dbraw/zinc/91/51/85/558915185.db2.gz GLWRNHIIBPKNJS-LBPRGKRZSA-N 0 0 418.523 2.445 50 0 HEAARN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N1Cc2ccccc2C1=O ZINC000205692774 558920473 /nfs/dbraw/zinc/92/04/73/558920473.db2.gz SHSRDVAAMUKXAD-JLTOFOAXSA-N 0 0 405.454 2.413 50 0 HEAARN Cc1ccc(S(=O)(=O)N[C@H](C)c2nc(-c3ccc4c(c3)[nH]c(=O)n4C)no2)cc1 ZINC000033257609 558924456 /nfs/dbraw/zinc/92/44/56/558924456.db2.gz GFXZUNLTSHZTAV-GFCCVEGCSA-N 0 0 413.459 2.265 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2F)CC1 ZINC000058470140 558928154 /nfs/dbraw/zinc/92/81/54/558928154.db2.gz WRGAJIWVICYGTE-HZPDHXFCSA-N 0 0 407.467 2.067 50 0 HEAARN O=C(Cn1nc2ccc(Sc3ccccc3)nn2c1=O)Nc1ccc2c(c1)OCO2 ZINC000033261745 558929998 /nfs/dbraw/zinc/92/99/98/558929998.db2.gz RJHVNKBBSZWEHO-UHFFFAOYSA-N 0 0 421.438 2.410 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2cccc3c2OCCO3)c1 ZINC000060161848 558941472 /nfs/dbraw/zinc/94/14/72/558941472.db2.gz WCEBNWBJBUBXDH-UHFFFAOYSA-N 0 0 406.460 2.446 50 0 HEAARN COc1cc(NC(=O)Cn2nc(N3CCC(C)CC3)ccc2=O)cc(OC)c1OC ZINC000061719560 558946473 /nfs/dbraw/zinc/94/64/73/558946473.db2.gz CDXPJMBIHHFTDH-UHFFFAOYSA-N 0 0 416.478 2.144 50 0 HEAARN CCCOc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Br ZINC000019619470 558947087 /nfs/dbraw/zinc/94/70/87/558947087.db2.gz LRMPUTXPISZDNI-UHFFFAOYSA-N 0 0 421.357 2.239 50 0 HEAARN O=C1NC2(CCCC2)C(=O)N1CCCNS(=O)(=O)c1ccc2ccccc2c1 ZINC000019684679 558957178 /nfs/dbraw/zinc/95/71/78/558957178.db2.gz BCVBTCLKXSCFDO-UHFFFAOYSA-N 0 0 401.488 2.373 50 0 HEAARN C[C@H](NC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCC1)N(C)C2=O)c1ccccc1 ZINC000021874205 558961403 /nfs/dbraw/zinc/96/14/03/558961403.db2.gz UGTGLAZUIZENIY-NPMXOYFQSA-N 0 0 423.517 2.277 50 0 HEAARN COc1ccc(NC(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)c(OC)c1 ZINC000064893534 558966909 /nfs/dbraw/zinc/96/69/09/558966909.db2.gz VKHKCFRMWMNFQA-UHFFFAOYSA-N 0 0 413.478 2.264 50 0 HEAARN Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)NCCCN1CCOCC1 ZINC000021917211 558972316 /nfs/dbraw/zinc/97/23/16/558972316.db2.gz NTRALWMUZXYZDM-UHFFFAOYSA-N 0 0 420.513 2.205 50 0 HEAARN CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCCC2)C1 ZINC000065362157 558972770 /nfs/dbraw/zinc/97/27/70/558972770.db2.gz KHQDGIINTHIIET-MRXNPFEDSA-N 0 0 407.536 2.313 50 0 HEAARN CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000065362599 558973487 /nfs/dbraw/zinc/97/34/87/558973487.db2.gz IYWPJBNOKHGASM-ZDUSSCGKSA-N 0 0 412.899 2.020 50 0 HEAARN COc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCOCC3)nn2)c1 ZINC000065362761 558973704 /nfs/dbraw/zinc/97/37/04/558973704.db2.gz FGHFXIAWOMFPET-KRWDZBQOSA-N 0 0 420.473 2.290 50 0 HEAARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)ncn2)n1 ZINC000065363371 558974371 /nfs/dbraw/zinc/97/43/71/558974371.db2.gz MEZLQLJFKBBUCV-UHFFFAOYSA-N 0 0 421.461 2.362 50 0 HEAARN COc1cc(NC(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc(OC)c1 ZINC000065364256 558975380 /nfs/dbraw/zinc/97/53/80/558975380.db2.gz CEOQNGOQSZRQKS-UHFFFAOYSA-N 0 0 423.477 2.342 50 0 HEAARN O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1 ZINC000072437788 558981196 /nfs/dbraw/zinc/98/11/96/558981196.db2.gz ZCCSLSZWPZGODR-UHFFFAOYSA-N 0 0 405.458 2.146 50 0 HEAARN O=C(Nc1cccc(Cl)c1)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 ZINC000072437798 558981214 /nfs/dbraw/zinc/98/12/14/558981214.db2.gz SBULAARJBLSAKG-UHFFFAOYSA-N 0 0 402.886 2.321 50 0 HEAARN COCCN(Cc1cc(OC)c(OC)c(OC)c1)Cc1cc(=O)n2ccsc2n1 ZINC000033069003 558982263 /nfs/dbraw/zinc/98/22/63/558982263.db2.gz YNYQPDAOHRIZIX-UHFFFAOYSA-N 0 0 419.503 2.430 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccccc1O)n2C ZINC000022024287 558984747 /nfs/dbraw/zinc/98/47/47/558984747.db2.gz ZZGQEBMYDVYGNV-UHFFFAOYSA-N 0 0 402.476 2.101 50 0 HEAARN Cc1c(O)ccc2c(COC(=O)CCN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc(=O)oc12 ZINC000096797761 558985295 /nfs/dbraw/zinc/98/52/95/558985295.db2.gz OSCCBKSNYZMFHW-IYBDPMFKSA-N 0 0 411.410 2.192 50 0 HEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NCCc1c[nH]c2ccccc12 ZINC000072406010 558985466 /nfs/dbraw/zinc/98/54/66/558985466.db2.gz IZYPPRKHDCCSCC-INIZCTEOSA-N 0 0 400.504 2.313 50 0 HEAARN CCN(Cc1nc(-c2cccs2)no1)C(=O)C1CCN(S(=O)(=O)CC)CC1 ZINC000067602102 558987789 /nfs/dbraw/zinc/98/77/89/558987789.db2.gz LNIPDNWSGRPSPY-UHFFFAOYSA-N 0 0 412.537 2.208 50 0 HEAARN Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cc4ccccc4oc3=O)nn2)n1 ZINC000067604362 558988367 /nfs/dbraw/zinc/98/83/67/558988367.db2.gz VNOYVTHLRCQOMQ-UHFFFAOYSA-N 0 0 404.430 2.227 50 0 HEAARN CC(C)CNC(=O)c1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1N ZINC000011239750 558989333 /nfs/dbraw/zinc/98/93/33/558989333.db2.gz QAUQPDULKGJEBE-UHFFFAOYSA-N 0 0 416.429 2.127 50 0 HEAARN CN(CCC(N)=O)C(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000067725273 558991809 /nfs/dbraw/zinc/99/18/09/558991809.db2.gz MWZUPRCXCVFAGY-KRWDZBQOSA-N 0 0 407.518 2.183 50 0 HEAARN O=C(OCc1ccccc1)[C@@H]1CSCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000097125268 558995907 /nfs/dbraw/zinc/99/59/07/558995907.db2.gz ICPCNCHWBPORCU-INIZCTEOSA-N 0 0 421.496 2.265 50 0 HEAARN COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2C[C@@H]1[C@@H](NC(=O)c1cccs1)C2 ZINC000097137338 558996431 /nfs/dbraw/zinc/99/64/31/558996431.db2.gz OQNOASGPPGAFTO-KWCYVHTRSA-N 0 0 410.492 2.477 50 0 HEAARN Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3CO2)cc1 ZINC000097151794 558997450 /nfs/dbraw/zinc/99/74/50/558997450.db2.gz IKXLOQQHTXILQJ-IBGZPJMESA-N 0 0 421.457 2.049 50 0 HEAARN C[C@H](OC(=O)CCCNS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCC(C)CC1 ZINC000023078651 558999340 /nfs/dbraw/zinc/99/93/40/558999340.db2.gz QEMCYUWAXSAWGN-HNNXBMFYSA-N 0 0 414.499 2.074 50 0 HEAARN COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)Cc3ccccn3)[C@@H]4C2=O)c1 ZINC000077287654 559000560 /nfs/dbraw/zinc/00/05/60/559000560.db2.gz YMFZYARBUMLXPD-BLRYILKCSA-N 0 0 419.481 2.031 50 0 HEAARN Cc1cccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CCc5ncccc5C3)[C@H]4C2=O)c1 ZINC000077300761 559000862 /nfs/dbraw/zinc/00/08/62/559000862.db2.gz JMJKNIADTDVOFD-UEOMBKFZSA-N 0 0 415.493 2.257 50 0 HEAARN O=C([C@H]1CCCO1)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc2C1 ZINC000077378554 559002814 /nfs/dbraw/zinc/00/28/14/559002814.db2.gz BFZCKUCDOOTOGI-GOSISDBHSA-N 0 0 406.529 2.290 50 0 HEAARN COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N(C)Cc3cccnc3)[C@H]4C2=O)c1 ZINC000077378263 559002842 /nfs/dbraw/zinc/00/28/42/559002842.db2.gz GOBYGQWYZAPBOM-CIEVZJJWSA-N 0 0 419.481 2.031 50 0 HEAARN O=C([C@@H]1CCCO1)N1CCc2ccc(S(=O)(=O)NCc3cccs3)cc2C1 ZINC000077419447 559004483 /nfs/dbraw/zinc/00/44/83/559004483.db2.gz RLKXLRIZOGBJEJ-SFHVURJKSA-N 0 0 406.529 2.290 50 0 HEAARN CCN(CCn1cccn1)C(=O)[C@@H]1[C@H]2C(=O)N(C3CCCCCC3)C[C@@]23C=C[C@@H]1O3 ZINC000077439396 559005384 /nfs/dbraw/zinc/00/53/84/559005384.db2.gz QWDOYZFDCMGUJD-MXBUBSDBSA-N 0 0 412.534 2.236 50 0 HEAARN CCN(CCn1cccn1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(C4CCCCCC4)C(=O)[C@@H]13)O2 ZINC000077439399 559005433 /nfs/dbraw/zinc/00/54/33/559005433.db2.gz QWDOYZFDCMGUJD-VAWZGJIGSA-N 0 0 412.534 2.236 50 0 HEAARN CC(=O)N1CCc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2C1 ZINC000077457903 559005927 /nfs/dbraw/zinc/00/59/27/559005927.db2.gz VXEKCNLGWQOZQS-UHFFFAOYSA-N 0 0 413.543 2.098 50 0 HEAARN CCCCNC(=O)N1CCc2ccc(S(=O)(=O)N3CCC[C@H]3COC)cc2C1 ZINC000077470469 559006457 /nfs/dbraw/zinc/00/64/57/559006457.db2.gz CKBPIJOGSRKVPC-SFHVURJKSA-N 0 0 409.552 2.354 50 0 HEAARN CCCCN1CCN([C@H](C(=O)NCc2nc(C)cs2)c2ccccc2)C(=O)C1=O ZINC000077518861 559007995 /nfs/dbraw/zinc/00/79/95/559007995.db2.gz ISCSTHAQWKRXRH-SFHVURJKSA-N 0 0 414.531 2.280 50 0 HEAARN Cn1cc(CCC(=O)N2CCC3(CN(CCOc4ccccc4)C(=O)O3)CC2)cn1 ZINC000077520891 559008253 /nfs/dbraw/zinc/00/82/53/559008253.db2.gz OQULSLXJPXXBAE-UHFFFAOYSA-N 0 0 412.490 2.245 50 0 HEAARN COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)N2CCOCC2)cc1 ZINC000023107460 559010652 /nfs/dbraw/zinc/01/06/52/559010652.db2.gz WLGGSBCGHSCYKA-IBGZPJMESA-N 0 0 419.428 2.102 50 0 HEAARN COc1cccc([C@H](CNS(=O)(=O)c2ccc(F)cc2F)N2CCOCC2)c1 ZINC000023108043 559010836 /nfs/dbraw/zinc/01/08/36/559010836.db2.gz AFWKDLQHJRNAPI-SFHVURJKSA-N 0 0 412.458 2.325 50 0 HEAARN COc1cccc([C@H](CNS(=O)(=O)c2ccc(F)cc2C)N2CCOCC2)c1 ZINC000023108036 559010880 /nfs/dbraw/zinc/01/08/80/559010880.db2.gz YZHJYSMJKMHEKL-IBGZPJMESA-N 0 0 408.495 2.495 50 0 HEAARN O=C(c1ccc(F)c(F)c1)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1 ZINC000023134402 559018030 /nfs/dbraw/zinc/01/80/30/559018030.db2.gz KFXMUHVMUGMFLB-UHFFFAOYSA-N 0 0 402.380 2.038 50 0 HEAARN CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccn(C)c1=O ZINC000023136263 559018716 /nfs/dbraw/zinc/01/87/16/559018716.db2.gz MITXCCAUKNHRFB-UHFFFAOYSA-N 0 0 413.459 2.123 50 0 HEAARN CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OC ZINC000033271303 559032828 /nfs/dbraw/zinc/03/28/28/559032828.db2.gz QSUJLQYSCIKTOH-CQSZACIVSA-N 0 0 419.445 2.500 50 0 HEAARN COc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)c(OC)c1 ZINC000033271335 559032916 /nfs/dbraw/zinc/03/29/16/559032916.db2.gz IGQVGYUWGFFCEX-CQSZACIVSA-N 0 0 405.418 2.110 50 0 HEAARN CCCCC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCOCC3)cc2)n1 ZINC000033273677 559034242 /nfs/dbraw/zinc/03/42/42/559034242.db2.gz XNQOAINFMYFJFI-UHFFFAOYSA-N 0 0 400.479 2.400 50 0 HEAARN CC[C@@H](C)NC(=O)N1CCN(Cc2nc3cc(C(=O)N(C)C)ccc3n2CC)CC1 ZINC000033275718 559035761 /nfs/dbraw/zinc/03/57/61/559035761.db2.gz AVKMEHYGQURIAZ-MRXNPFEDSA-N 0 0 414.554 2.384 50 0 HEAARN Cc1cccc(S(=O)(=O)N(C)Cc2nc3cc(C(=O)N(C)C)ccc3n2C)c1 ZINC000033275907 559035862 /nfs/dbraw/zinc/03/58/62/559035862.db2.gz ZAKWJBOCQQAOSO-UHFFFAOYSA-N 0 0 400.504 2.404 50 0 HEAARN O=C(c1cccc2ccccc21)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 ZINC000082230358 559042602 /nfs/dbraw/zinc/04/26/02/559042602.db2.gz LYVXENQRJFWOKN-UHFFFAOYSA-N 0 0 403.486 2.429 50 0 HEAARN 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COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3nc(C)cs3)C2=O)cc1 ZINC000096231908 568707622 /nfs/dbraw/zinc/70/76/22/568707622.db2.gz JEYXFWOJNXWLDU-HNNXBMFYSA-N 0 0 402.476 2.342 50 0 HEAARN COC(=O)c1nc(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)sc1CC(C)C ZINC000096232493 568708243 /nfs/dbraw/zinc/70/82/43/568708243.db2.gz GQTZELCSVQXJFK-UHFFFAOYSA-N 0 0 407.492 2.386 50 0 HEAARN C[C@H](CNC(=O)c1ccc(CN2CC(=O)N3CSC[C@H]3C2=O)cc1)c1ccccc1 ZINC000021530089 568710401 /nfs/dbraw/zinc/71/04/01/568710401.db2.gz XUIPJGIADHFSSU-UZLBHIALSA-N 0 0 423.538 2.464 50 0 HEAARN C[C@H](CNC(=O)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1)c1ccccc1 ZINC000021530086 568710416 /nfs/dbraw/zinc/71/04/16/568710416.db2.gz XUIPJGIADHFSSU-OXQOHEQNSA-N 0 0 423.538 2.464 50 0 HEAARN CCOc1ccc(NC(=O)[C@@H](C)N2CCC[C@@H](CNS(=O)(=O)C(C)C)C2)cc1 ZINC000229737758 568715064 /nfs/dbraw/zinc/71/50/64/568715064.db2.gz OFKKOKQYENZXKQ-SJORKVTESA-N 0 0 411.568 2.452 50 0 HEAARN C[C@@H]1CN(C(C)(C)CNC(=O)[C@H](c2ccccc2F)N2CCOCC2)C[C@H](C)O1 ZINC000229926171 568716003 /nfs/dbraw/zinc/71/60/03/568716003.db2.gz SQZFARPLNGKJDY-QKLQHJQFSA-N 0 0 407.530 2.203 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)cc1 ZINC000012441022 568723853 /nfs/dbraw/zinc/72/38/53/568723853.db2.gz NPQXRZQPEJOJLT-UHFFFAOYSA-N 0 0 406.442 2.437 50 0 HEAARN CCc1ccc(CN2CCc3c(C(=O)NCCS(C)(=O)=O)csc3C2)nc1 ZINC000426641586 568724019 /nfs/dbraw/zinc/72/40/19/568724019.db2.gz UACQHEHXMBWDIB-UHFFFAOYSA-N 0 0 407.561 2.038 50 0 HEAARN O=C(CN1C(=O)COc2ccc(C(=O)N3CCCC3)cc21)NCc1ccc(F)cc1 ZINC000021634801 568725149 /nfs/dbraw/zinc/72/51/49/568725149.db2.gz PQUAJFONVKZCMD-UHFFFAOYSA-N 0 0 411.433 2.104 50 0 HEAARN Cn1c2nc3n(cc(-c4ccccc4)n3-c3ccc4c(c3)OCO4)c2c(=O)n(C)c1=O ZINC000000870328 568726431 /nfs/dbraw/zinc/72/64/31/568726431.db2.gz YDTDFULCIUAZRD-UHFFFAOYSA-N 0 0 415.409 2.071 50 0 biogenic HEAARN Cc1ccc2c(c1)c(=O)n(-c1cccc(F)c1)c(=O)n2CC(=O)NCc1ccccn1 ZINC000096318090 568727015 /nfs/dbraw/zinc/72/70/15/568727015.db2.gz HYELMHNQWKQMGL-UHFFFAOYSA-N 0 0 418.428 2.311 50 0 HEAARN O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCc1ccccc1F ZINC000096319187 568727493 /nfs/dbraw/zinc/72/74/93/568727493.db2.gz JTLLAVDMJUJUCF-UHFFFAOYSA-N 0 0 418.900 2.352 50 0 HEAARN CC(=O)c1ccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1 ZINC000096320007 568728302 /nfs/dbraw/zinc/72/83/02/568728302.db2.gz BHXTZSHQVFWSRE-UHFFFAOYSA-N 0 0 405.476 2.107 50 0 HEAARN CCn1c2ccc(-c3noc([C@H](NC(=O)c4ccco4)C(C)C)n3)cc2[nH]c(=O)c1=O ZINC000096320604 568728533 /nfs/dbraw/zinc/72/85/33/568728533.db2.gz XCRJAQLCWQZXLY-MRXNPFEDSA-N 0 0 423.429 2.480 50 0 HEAARN O=C(CCc1nc(CS(=O)(=O)c2ccccc2)no1)NCCc1ccsc1 ZINC000021649404 568728742 /nfs/dbraw/zinc/72/87/42/568728742.db2.gz ILRQFJXPTYPGHI-UHFFFAOYSA-N 0 0 405.501 2.397 50 0 HEAARN CCc1nc(Cn2c3ccc(S(=O)(=O)NCc4ccccc4)cc3oc2=O)no1 ZINC000096322131 568729705 /nfs/dbraw/zinc/72/97/05/568729705.db2.gz XFTBWOGCOYTUQL-UHFFFAOYSA-N 0 0 414.443 2.067 50 0 HEAARN Cc1nc(Cn2c3ccc(S(=O)(=O)NCc4ccc(C)cc4)cc3oc2=O)no1 ZINC000096322068 568729774 /nfs/dbraw/zinc/72/97/74/568729774.db2.gz SMGROZYDNHDLAG-UHFFFAOYSA-N 0 0 414.443 2.121 50 0 HEAARN O=C(Cn1nc2c3cc(-c4ccc(F)cc4)nn3ccn2c1=O)NCc1ccccc1 ZINC000096322511 568730476 /nfs/dbraw/zinc/73/04/76/568730476.db2.gz ILGQVMJPARWPGO-UHFFFAOYSA-N 0 0 416.416 2.266 50 0 HEAARN CC1(C)CC(=O)c2cnc3c(C(=O)N4CCN(C(=O)c5ccco5)CC4)cnn3c2C1 ZINC000021653396 568730505 /nfs/dbraw/zinc/73/05/05/568730505.db2.gz BWEYFHDALIJMFI-UHFFFAOYSA-N 0 0 421.457 2.076 50 0 HEAARN C[C@@H]1CC[S@](=O)CCN1C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000241644508 568731575 /nfs/dbraw/zinc/73/15/75/568731575.db2.gz PRJRZJRFRBYXHS-JWIGPWBQSA-N 0 0 420.556 2.148 50 0 HEAARN CC(C)NS(=O)(=O)N[C@H](C)C(=O)Nc1ccc(CN2CCc3ccccc32)cc1 ZINC000241720772 568731749 /nfs/dbraw/zinc/73/17/49/568731749.db2.gz QSBWFKMSOPMPBF-MRXNPFEDSA-N 0 0 416.547 2.409 50 0 HEAARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccccc2C)CC1 ZINC000096323424 568731961 /nfs/dbraw/zinc/73/19/61/568731961.db2.gz LOKBKTSMZKKNKK-UHFFFAOYSA-N 0 0 418.563 2.465 50 0 HEAARN Cc1cc(NC(=O)CSCC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)no1 ZINC000005786640 568733439 /nfs/dbraw/zinc/73/34/39/568733439.db2.gz MYUNJTNOWGNEGW-INIZCTEOSA-N 0 0 417.487 2.392 50 0 HEAARN Cc1ccc(CNC(=O)NC2CCN(c3nc4cccnc4n(C)c3=O)CC2)cc1 ZINC000096333214 568736648 /nfs/dbraw/zinc/73/66/48/568736648.db2.gz YVADZXDEZFVMSA-UHFFFAOYSA-N 0 0 406.490 2.105 50 0 HEAARN COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 ZINC000015014069 568737892 /nfs/dbraw/zinc/73/78/92/568737892.db2.gz NAOABEWRPWYRCA-UHFFFAOYSA-N 0 0 424.906 2.300 50 0 HEAARN CN1CCc2cc([C@@H](O)CNC(=O)C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21 ZINC000096363001 568739336 /nfs/dbraw/zinc/73/93/36/568739336.db2.gz QTPLZSARVOYHDD-KRWDZBQOSA-N 0 0 423.391 2.366 50 0 HEAARN COc1cccc(S(=O)(=O)N2CCC[C@@H](c3nc(CNC(C)=O)cs3)C2)c1 ZINC000096372830 568740194 /nfs/dbraw/zinc/74/01/94/568740194.db2.gz BGHBXTLBONUCEK-CQSZACIVSA-N 0 0 409.533 2.356 50 0 HEAARN COc1ccc(N2C(=O)N[C@H](CC(=O)N3CCO[C@H](c4ccccc4)C3)C2=O)cc1 ZINC000248138518 568747647 /nfs/dbraw/zinc/74/76/47/568747647.db2.gz OPLQVKOYFYNFFL-MOPGFXCFSA-N 0 0 409.442 2.110 50 0 HEAARN O=C(C[S@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)NC[C@H]1CCCO1 ZINC000021715916 568749852 /nfs/dbraw/zinc/74/98/52/568749852.db2.gz CLYKSJHFMZPULP-XBBWARJSSA-N 0 0 412.515 2.207 50 0 HEAARN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)NCC(=O)Nc1ccccc1CC ZINC000021717608 568750198 /nfs/dbraw/zinc/75/01/98/568750198.db2.gz AYZNKPQELNSENM-UHFFFAOYSA-N 0 0 421.519 2.298 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000000931247 568751308 /nfs/dbraw/zinc/75/13/08/568751308.db2.gz JAYHLRVQPYOIDC-UHFFFAOYSA-N 0 0 408.545 2.464 50 0 HEAARN CCOC(=O)N1[C@H]2C=C(C)[C@@H]([C@@H]3[C@@H](C)C(=O)N31)N(C(=O)OCc1ccccc1)O2 ZINC000252496550 568752106 /nfs/dbraw/zinc/75/21/06/568752106.db2.gz PLAFHXHNOWNZAF-SIXLDLHFSA-N 0 0 401.419 2.445 50 0 HEAARN CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021881132 568757308 /nfs/dbraw/zinc/75/73/08/568757308.db2.gz JVHPOJOCJNPLLG-CQSZACIVSA-N 0 0 407.536 2.277 50 0 HEAARN O=C(Cn1cnc2c(F)cc(Br)cc2c1=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000079072924 568758900 /nfs/dbraw/zinc/75/89/00/568758900.db2.gz BXGHUABYEXTOGP-LSDHHAIUSA-N 0 0 424.270 2.468 50 0 HEAARN CCCCNC(=O)c1ncn2c1C(=O)N(CCC)[C@](C)(C(=O)NCCC(C)C)C2 ZINC000021919290 568760477 /nfs/dbraw/zinc/76/04/77/568760477.db2.gz FTHXPCQVEZRMLR-NRFANRHFSA-N 0 0 405.543 2.200 50 0 HEAARN O=C(NCCN1CCOCC1)c1cnn2c1nc(-c1ccccc1)cc2C(F)(F)F ZINC000021922913 568761017 /nfs/dbraw/zinc/76/10/17/568761017.db2.gz AUQLRIBJOAUXAW-UHFFFAOYSA-N 0 0 419.407 2.477 50 0 HEAARN CC(C)NC(=O)CN1CCN(C(=O)c2sc3ncccc3c2-n2cccc2)CC1 ZINC000096915604 568765284 /nfs/dbraw/zinc/76/52/84/568765284.db2.gz IROKULVVHHHJTA-UHFFFAOYSA-N 0 0 411.531 2.369 50 0 HEAARN COc1ccccc1-n1c(-c2ccc(F)cc2)cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000001074396 568767016 /nfs/dbraw/zinc/76/70/16/568767016.db2.gz LSWMSLCFZSQHRP-UHFFFAOYSA-N 0 0 419.416 2.490 50 0 HEAARN COCCN1CC[C@H](N2CCCN(C(=O)c3cc4c(s3)CCCC4)CC2)C1=O ZINC000097077668 568767304 /nfs/dbraw/zinc/76/73/04/568767304.db2.gz LNAZXQSEKCYUFB-KRWDZBQOSA-N 0 0 405.564 2.022 50 0 HEAARN CC(C)NC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000097058972 568767309 /nfs/dbraw/zinc/76/73/09/568767309.db2.gz ILWLXTKQUOMNRQ-ZDUSSCGKSA-N 0 0 401.338 2.463 50 0 HEAARN COc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)c1 ZINC000097165236 568769598 /nfs/dbraw/zinc/76/95/98/568769598.db2.gz DOUHWSNNRPMZEG-SFHVURJKSA-N 0 0 423.516 2.177 50 0 HEAARN O=C(CNC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)NCc1ccco1 ZINC000052568557 568770410 /nfs/dbraw/zinc/77/04/10/568770410.db2.gz VIDCFIVIDIZGPP-OALUTQOASA-N 0 0 409.486 2.408 50 0 HEAARN COc1ncccc1C(=O)N1CCC(c2cc(C(=O)NCC(F)(F)F)[nH]n2)CC1 ZINC000225563447 568773956 /nfs/dbraw/zinc/77/39/56/568773956.db2.gz OCMKXFSUXSDOOF-UHFFFAOYSA-N 0 0 411.384 2.125 50 0 HEAARN COc1ccccc1OCC(=O)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 ZINC000028228657 568782887 /nfs/dbraw/zinc/78/28/87/568782887.db2.gz UTZVUSAKCSIIEP-KRWDZBQOSA-N 0 0 407.463 2.429 50 0 HEAARN C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 ZINC000056017851 568784886 /nfs/dbraw/zinc/78/48/86/568784886.db2.gz YWHKJKJSKUDYBV-YJBOKZPZSA-N 0 0 400.500 2.387 50 0 HEAARN Nc1c(C(=O)c2ccc(Cl)s2)sc2c1c(=O)[nH]c(=O)n2C[C@@H]1CCCO1 ZINC000002624825 568788875 /nfs/dbraw/zinc/78/88/75/568788875.db2.gz GKJMDIWSMQXMGB-ZETCQYMHSA-N 0 0 411.892 2.458 50 0 HEAARN O=C(NCCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000002628864 568790029 /nfs/dbraw/zinc/79/00/29/568790029.db2.gz WQVZFJZUEKAMDT-UHFFFAOYSA-N 0 0 408.907 2.333 50 0 HEAARN C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1cccc(Br)c1)CS2 ZINC000002725922 568803868 /nfs/dbraw/zinc/80/38/68/568803868.db2.gz RIJWLHBSAFZPOI-MLGOLLRUSA-N 0 0 413.293 2.385 50 0 HEAARN Cc1c(Cl)cnn1[C@@H](C)C(=O)Nc1cnn(C)c1C(=O)Nc1cnn(C)c1C ZINC000002800667 568810983 /nfs/dbraw/zinc/81/09/83/568810983.db2.gz QPDWDBPLPDPQOO-NSHDSACASA-N 0 0 404.862 2.072 50 0 HEAARN CCCc1noc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1 ZINC000028996999 568814384 /nfs/dbraw/zinc/81/43/84/568814384.db2.gz YTRJGPHUCNWPIV-UHFFFAOYSA-N 0 0 420.535 2.105 50 0 HEAARN O=C(c1c[nH]nc1-c1ccccc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000029050286 568816372 /nfs/dbraw/zinc/81/63/72/568816372.db2.gz YANNJQXKGIJFNO-UHFFFAOYSA-N 0 0 420.498 2.104 50 0 HEAARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C ZINC000257357236 568818067 /nfs/dbraw/zinc/81/80/67/568818067.db2.gz MULICLCRGFYQJF-OTCDBKAHSA-N 0 0 406.519 2.432 50 0 HEAARN C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)NC1CCCC1 ZINC000002929430 568818149 /nfs/dbraw/zinc/81/81/49/568818149.db2.gz JJSKCGGIGJYUOA-AWEZNQCLSA-N 0 0 421.519 2.216 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@H](CC(=O)NCc2ccco2)C(C)C)cc1 ZINC000002938952 568818970 /nfs/dbraw/zinc/81/89/70/568818970.db2.gz UHKGRWBJOCAKBQ-GOSISDBHSA-N 0 0 407.492 2.247 50 0 HEAARN COc1cc2c(cc1OC)n(CC(=O)NCCc1ccccc1)n1c2nc(=O)cc1C ZINC000002948059 568820086 /nfs/dbraw/zinc/82/00/86/568820086.db2.gz QQWCEXMFNFMGDN-UHFFFAOYSA-N 0 0 420.469 2.334 50 0 HEAARN C[C@@H](NC(=O)C(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000056997950 568822926 /nfs/dbraw/zinc/82/29/26/568822926.db2.gz GIOUHOBZHDCVIJ-QGZVFWFLSA-N 0 0 414.937 2.456 50 0 HEAARN COc1ccc(N2C(=O)CN(CCCc3ccccc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000056998085 568823154 /nfs/dbraw/zinc/82/31/54/568823154.db2.gz XTGTUNYXCOESGO-SFTDATJTSA-N 0 0 414.527 2.142 50 0 HEAARN COc1cccc(N2CCN(Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)CC2)c1 ZINC000057338592 568827331 /nfs/dbraw/zinc/82/73/31/568827331.db2.gz WXTIDFGNUDWIDR-UHFFFAOYSA-N 0 0 410.474 2.271 50 0 HEAARN CCOC(=O)C1=C(CN2CCSCC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000057415510 568834116 /nfs/dbraw/zinc/83/41/16/568834116.db2.gz DVQGQJWUVQIRTG-GOSISDBHSA-N 0 0 405.520 2.305 50 0 HEAARN O=C(Cn1c2ccsc2c(=O)n(Cc2ccccc2F)c1=O)NCc1ccco1 ZINC000057426709 568835454 /nfs/dbraw/zinc/83/54/54/568835454.db2.gz HGXFZYPEGZUKAY-UHFFFAOYSA-N 0 0 413.430 2.322 50 0 HEAARN C[C@H](C(=O)Nc1ccccc1-c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C ZINC000006033792 568836035 /nfs/dbraw/zinc/83/60/35/568836035.db2.gz NHZIVUHIWRQRSQ-CQSZACIVSA-N 0 0 403.442 2.300 50 0 HEAARN Cc1cc(NC(=O)Cn2c3ccccc3c(=O)n(CCc3cccs3)c2=O)n[nH]1 ZINC000057473359 568839338 /nfs/dbraw/zinc/83/93/38/568839338.db2.gz NTEIXUBIVAJUTQ-UHFFFAOYSA-N 0 0 409.471 2.138 50 0 HEAARN COc1ccccc1CNC(=O)CCNC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000003021699 568840338 /nfs/dbraw/zinc/84/03/38/568840338.db2.gz IQGFQCYALNLLLQ-UHFFFAOYSA-N 0 0 402.447 2.157 50 0 biogenic HEAARN Cc1ccc2c(c1)N(C(=O)Cn1cnc3c(cnn3-c3ccc(F)cc3)c1=O)CCO2 ZINC000057486549 568842289 /nfs/dbraw/zinc/84/22/89/568842289.db2.gz NAKGZOXSCWTDOW-UHFFFAOYSA-N 0 0 419.416 2.455 50 0 HEAARN Cc1sc2ncn(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)c(=O)c2c1C ZINC000012525824 568842894 /nfs/dbraw/zinc/84/28/94/568842894.db2.gz FRHOESFBOCUKMJ-UHFFFAOYSA-N 0 0 406.489 2.139 50 0 HEAARN COc1ccc(-c2nnc(CN3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)o2)cc1 ZINC000012533960 568844729 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O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012754727 568942527 /nfs/dbraw/zinc/94/25/27/568942527.db2.gz GKXQTJXHWZTIBA-FQEVSTJZSA-N 0 0 417.506 2.152 50 0 HEAARN C[C@@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c(=O)c2S1 ZINC000004100179 568942610 /nfs/dbraw/zinc/94/26/10/568942610.db2.gz TULMGZHFDPHPQU-SNVBAGLBSA-N 0 0 405.501 2.319 50 0 HEAARN CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc21 ZINC000004111261 568944185 /nfs/dbraw/zinc/94/41/85/568944185.db2.gz UQRCCFNOJPLRFM-CZUORRHYSA-N 0 0 418.544 2.496 50 0 HEAARN COC(=O)[C@H](CC(C)C)NC(=O)CSc1nnc2c3ccccc3n(C)c2n1 ZINC000004117291 568944259 /nfs/dbraw/zinc/94/42/59/568944259.db2.gz LDAKBOGAUUIQTO-ZDUSSCGKSA-N 0 0 401.492 2.313 50 0 biogenic HEAARN COc1cccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1OC ZINC000012761367 568945788 /nfs/dbraw/zinc/94/57/88/568945788.db2.gz NSWNSQOARVAYHZ-UHFFFAOYSA-N 0 0 410.517 2.348 50 0 HEAARN Cn1ncc2c1CCC[C@@H]2NC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 ZINC000084310525 568945982 /nfs/dbraw/zinc/94/59/82/568945982.db2.gz AHFVLDOMADJUDO-FQEVSTJZSA-N 0 0 420.517 2.375 50 0 HEAARN Cc1cc(CNC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)ccc1F ZINC000012763251 568946759 /nfs/dbraw/zinc/94/67/59/568946759.db2.gz HGDBWDMFIXDCHB-UHFFFAOYSA-N 0 0 421.494 2.154 50 0 HEAARN CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1 ZINC000004165207 568947935 /nfs/dbraw/zinc/94/79/35/568947935.db2.gz IRCYAOWROPANME-UHFFFAOYSA-N 0 0 416.459 2.423 50 0 HEAARN COc1nc(N(C)C)nc(N2C(=N)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2C)n1 ZINC000004174707 568948530 /nfs/dbraw/zinc/94/85/30/568948530.db2.gz MPNWZACENILQJQ-MRVPVSSYSA-N 0 0 410.265 2.429 50 0 HEAARN COc1cc2c(C(=O)N3CCC(C(N)=O)CC3)cn(CC(C)C)c(=O)c2cc1OC ZINC000004176457 568948769 /nfs/dbraw/zinc/94/87/69/568948769.db2.gz SDEGDWJUDOAHHO-UHFFFAOYSA-N 0 0 415.490 2.012 50 0 HEAARN O=C(Cc1ccccc1)N1CCC[C@@H]1C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000084525647 568950374 /nfs/dbraw/zinc/95/03/74/568950374.db2.gz MRERXEOZXHUYKA-DHIUTWEWSA-N 0 0 421.541 2.237 50 0 HEAARN CC(C)CNC(=O)NC(=O)[C@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012774070 568953280 /nfs/dbraw/zinc/95/32/80/568953280.db2.gz AUGIZPYZGKYXKE-HNNXBMFYSA-N 0 0 417.506 2.223 50 0 HEAARN O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCc1ccc(OC(F)(F)F)cc1 ZINC000012774718 568953803 /nfs/dbraw/zinc/95/38/03/568953803.db2.gz UUFAVGSMZCGJIR-UHFFFAOYSA-N 0 0 407.348 2.295 50 0 HEAARN CC[C@@H]1CCCCN1C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000004272233 568957155 /nfs/dbraw/zinc/95/71/55/568957155.db2.gz BNMSWOKRJIGYDH-QGZVFWFLSA-N 0 0 411.502 2.474 50 0 HEAARN Nc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1 ZINC000004271817 568957161 /nfs/dbraw/zinc/95/71/61/568957161.db2.gz GJZWZGAZKJGILD-UHFFFAOYSA-N 0 0 421.526 2.256 50 0 HEAARN COc1cc(OC)cc(C2=NN3C(=NC(C)=C(C(N)=O)[C@H]3c3ccc(F)cc3)N2)c1 ZINC000004279800 568958514 /nfs/dbraw/zinc/95/85/14/568958514.db2.gz KXJPWOAUGYPXND-GOSISDBHSA-N 0 0 409.421 2.280 50 0 HEAARN CCN(CCNC(=O)[C@@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1ccccc1C ZINC000084774754 568959313 /nfs/dbraw/zinc/95/93/13/568959313.db2.gz RWTKFPXJRGNPGQ-MRXNPFEDSA-N 0 0 406.527 2.096 50 0 HEAARN COC(=O)C1=C(OC(=O)c2ccccn2)c2ccccc2S(=O)(=O)N1C(C)C ZINC000015669532 568961172 /nfs/dbraw/zinc/96/11/72/568961172.db2.gz WGAAADMRFXNESO-UHFFFAOYSA-N 0 0 402.428 2.193 50 0 HEAARN CCCNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N ZINC000004313922 568961356 /nfs/dbraw/zinc/96/13/56/568961356.db2.gz CGGMOMWYVONHKH-UHFFFAOYSA-N 0 0 403.295 2.294 50 0 HEAARN C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccccc1F ZINC000007977924 568963203 /nfs/dbraw/zinc/96/32/03/568963203.db2.gz VWBNJQSLICWUHN-VIFPVBQESA-N 0 0 400.815 2.311 50 0 HEAARN CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cc(Cl)ccn2)c(=O)[nH]c1=O ZINC000007989262 568966286 /nfs/dbraw/zinc/96/62/86/568966286.db2.gz PCCAVIDREDKNBZ-UHFFFAOYSA-N 0 0 417.853 2.407 50 0 HEAARN CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2[nH]c(=O)ccc2c1 ZINC000015678640 568966458 /nfs/dbraw/zinc/96/64/58/568966458.db2.gz PRUVGOCKZGZPJK-UHFFFAOYSA-N 0 0 415.471 2.186 50 0 HEAARN O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000008026860 568969261 /nfs/dbraw/zinc/96/92/61/568969261.db2.gz KIIBVMBEGUZJAV-UHFFFAOYSA-N 0 0 414.462 2.158 50 0 HEAARN O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000008034019 568969565 /nfs/dbraw/zinc/96/95/65/568969565.db2.gz QODJQPHYLKRIPZ-UHFFFAOYSA-N 0 0 415.393 2.127 50 0 HEAARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)C1=O ZINC000008039142 568970082 /nfs/dbraw/zinc/97/00/82/568970082.db2.gz XCJRWTMIKVSWIS-GIMINZRKSA-N 0 0 415.490 2.082 50 0 HEAARN CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@]3(CCCC[C@H]3C)C1=O)OCO2 ZINC000004308998 568977986 /nfs/dbraw/zinc/97/79/86/568977986.db2.gz NNGKNPHBKMCQBU-GIPWTMENSA-N 0 0 401.419 2.057 50 0 HEAARN O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)NCc2ccco2)c1 ZINC000008156965 568978424 /nfs/dbraw/zinc/97/84/24/568978424.db2.gz GJWDVNWUVAQVAM-UHFFFAOYSA-N 0 0 414.439 2.417 50 0 HEAARN Cc1nc(-c2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)s2)no1 ZINC000015729593 568980309 /nfs/dbraw/zinc/98/03/09/568980309.db2.gz ILDPLKXUVCOOOL-UHFFFAOYSA-N 0 0 422.488 2.155 50 0 HEAARN CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccccc1N1CCOCC1 ZINC000008187070 568980706 /nfs/dbraw/zinc/98/07/06/568980706.db2.gz GXPQZCSUGVNWJH-UHFFFAOYSA-N 0 0 422.529 2.486 50 0 HEAARN CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)CS3)CC1 ZINC000015730664 568981313 /nfs/dbraw/zinc/98/13/13/568981313.db2.gz WAXIGYJYWRGLNM-LBPRGKRZSA-N 0 0 412.533 2.331 50 0 HEAARN CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc1 ZINC000015731652 568981697 /nfs/dbraw/zinc/98/16/97/568981697.db2.gz XFAKPLARFKORGV-UHFFFAOYSA-N 0 0 402.472 2.407 50 0 HEAARN CC[C@@H](CN1CCOCC1)NS(=O)(=O)c1cc(-c2onc(C)c2C)ccc1OC ZINC000015731258 568981851 /nfs/dbraw/zinc/98/18/51/568981851.db2.gz RGUULDHIWPKPAA-KRWDZBQOSA-N 0 0 423.535 2.356 50 0 HEAARN COc1ccc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F ZINC000008197961 568982371 /nfs/dbraw/zinc/98/23/71/568982371.db2.gz WKVCQFDJAWPYMN-UHFFFAOYSA-N 0 0 409.435 2.117 50 0 HEAARN CCOCCc1nn2c(nc(COC(=O)COc3ccc(C)cc3)cc2=O)s1 ZINC000015734320 568983651 /nfs/dbraw/zinc/98/36/51/568983651.db2.gz YQNXPLUUAHEUAL-UHFFFAOYSA-N 0 0 403.460 2.161 50 0 HEAARN CN1CC(=O)N(CCCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)C1=O ZINC000008245501 568985103 /nfs/dbraw/zinc/98/51/03/568985103.db2.gz ULDMJRXFFSKLHH-UHFFFAOYSA-N 0 0 410.478 2.284 50 0 HEAARN C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N(C)Cc1cnn(Cc3ccccc3)c1)C2=O ZINC000008265580 568985798 /nfs/dbraw/zinc/98/57/98/568985798.db2.gz GQCXVEVGWZUIBN-HXOBKFHXSA-N 0 0 423.517 2.391 50 0 HEAARN C[C@@H]1C[C@H](C)CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1 ZINC000012814473 568989149 /nfs/dbraw/zinc/98/91/49/568989149.db2.gz XPLFVZHJZJSCER-IYBDPMFKSA-N 0 0 422.547 2.363 50 0 HEAARN Cc1cc(NC(=O)[C@@H](C)SCC(=O)N(C)CC(=O)Nc2cccc(F)c2)no1 ZINC000008313922 568989605 /nfs/dbraw/zinc/98/96/05/568989605.db2.gz XOVAYVCZBIHGGQ-GFCCVEGCSA-N 0 0 408.455 2.279 50 0 HEAARN CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnnn1Cc1cccs1 ZINC000008314738 568989827 /nfs/dbraw/zinc/98/98/27/568989827.db2.gz KJIYUNLHEFZAST-UHFFFAOYSA-N 0 0 417.516 2.305 50 0 HEAARN Cc1cc(NC(=O)CSc2nnnn2C[C@H]2CCCO2)n(-c2ccc(C)cc2)n1 ZINC000008324903 568991364 /nfs/dbraw/zinc/99/13/64/568991364.db2.gz RSUOIKPJIIUUDN-MRXNPFEDSA-N 0 0 413.507 2.385 50 0 HEAARN CC(C)C[C@H]1NC(=O)N(CC(=O)Nc2cccc(I)c2)C1=O ZINC000006077339 568993031 /nfs/dbraw/zinc/99/30/31/568993031.db2.gz DEQGYTHBEHTUCO-GFCCVEGCSA-N 0 0 415.231 2.196 50 0 HEAARN O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)N[C@@H]1CCCc2ccccc21 ZINC000015766770 568993289 /nfs/dbraw/zinc/99/32/89/568993289.db2.gz DQTYQBMKWIRERR-GOSISDBHSA-N 0 0 402.520 2.252 50 0 HEAARN CC[C@@H](C)[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)C(=O)OC ZINC000008345801 568994690 /nfs/dbraw/zinc/99/46/90/568994690.db2.gz SCDGHYKVARRGTI-DYVFJYSZSA-N 0 0 416.565 2.169 50 0 HEAARN O=C(CSc1nnc(NC[C@H]2CCCO2)s1)c1ccc2c(c1)NC(=O)CO2 ZINC000008356420 568995120 /nfs/dbraw/zinc/99/51/20/568995120.db2.gz OZXWXIRBRIGGLA-LLVKDONJSA-N 0 0 406.489 2.435 50 0 HEAARN COc1ccc(CC(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)cc1 ZINC000013009110 568995385 /nfs/dbraw/zinc/99/53/85/568995385.db2.gz CMGWPFACXODQKM-UHFFFAOYSA-N 0 0 406.490 2.179 50 0 HEAARN O=C(c1ccc(SC(F)(F)F)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000038437545 568996215 /nfs/dbraw/zinc/99/62/15/568996215.db2.gz FFELCRRDTCJLJT-ZDUSSCGKSA-N 0 0 408.467 2.243 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1cccnc1Cl ZINC000038443444 568996267 /nfs/dbraw/zinc/99/62/67/568996267.db2.gz KFSNXMRUGUZQBS-RIYZIHGNSA-N 0 0 420.922 2.292 50 0 HEAARN Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Cl)n(C)c(=O)c(=O)n3C)c(C)c1 ZINC000015768045 568996728 /nfs/dbraw/zinc/99/67/28/568996728.db2.gz GVWIMANPLFDECV-UHFFFAOYSA-N 0 0 407.879 2.308 50 0 HEAARN O=C(NCCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cnn(-c2ccccc2)n1 ZINC000038488118 568997561 /nfs/dbraw/zinc/99/75/61/568997561.db2.gz KPFQVCHEXQOKFB-UHFFFAOYSA-N 0 0 418.432 2.450 50 0 HEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1cc2ccccc2oc1=O ZINC000038531243 568998183 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CCCNC(=O)[C@@H](C)NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000007227555 569229575 /nfs/dbraw/zinc/22/95/75/569229575.db2.gz KZXIRPQQBKUVSW-OAHLLOKOSA-N 0 0 403.504 2.440 50 0 HEAARN O=S(=O)(c1ccc(Cl)cc1F)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000007248015 569230310 /nfs/dbraw/zinc/23/03/10/569230310.db2.gz YWJYMLHMYFXQLU-LBPRGKRZSA-N 0 0 407.872 2.450 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)c2nc(OCC)ccc2Cl)C1 ZINC000065475118 569231432 /nfs/dbraw/zinc/23/14/32/569231432.db2.gz BDFRNEDSWZWYGW-ZDUSSCGKSA-N 0 0 411.886 2.007 50 0 HEAARN C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C1CCCCC1 ZINC000007340379 569234061 /nfs/dbraw/zinc/23/40/61/569234061.db2.gz CHBHHTJSFKGNDP-UHFFFAOYSA-N 0 0 413.971 2.437 50 0 HEAARN CCOC(=O)c1cnn(-c2cccc(NC(=O)N[C@H](C)CN3CCCC3=O)c2)c1C ZINC000065565404 569234314 /nfs/dbraw/zinc/23/43/14/569234314.db2.gz JPULASDREPKGAT-CQSZACIVSA-N 0 0 413.478 2.490 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc1 ZINC000007356848 569234890 /nfs/dbraw/zinc/23/48/90/569234890.db2.gz RLINEHGPIOAOCK-GOSISDBHSA-N 0 0 421.544 2.024 50 0 HEAARN CCOC(=O)c1cnc(SCC(=O)c2ccc(N3CCCC3=O)cc2)nc1N ZINC000007371357 569235735 /nfs/dbraw/zinc/23/57/35/569235735.db2.gz YKMAVIFAVSFXLZ-UHFFFAOYSA-N 0 0 400.460 2.337 50 0 HEAARN CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C=Cc2ccc(OC)c(OC)c2)n1 ZINC000007419661 569237335 /nfs/dbraw/zinc/23/73/35/569237335.db2.gz ARSDYGGRMKXQSS-VQHVLOKHSA-N 0 0 409.446 2.496 50 0 HEAARN Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)NCc4ccncc4)CC3)CC2=O)cc1 ZINC000007452076 569239530 /nfs/dbraw/zinc/23/95/30/569239530.db2.gz QZYDDMFFPONYLS-HXUWFJFHSA-N 0 0 420.513 2.298 50 0 HEAARN COc1cccc(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c1 ZINC000007458146 569239625 /nfs/dbraw/zinc/23/96/25/569239625.db2.gz DMSMIUUJQREXGW-HNNXBMFYSA-N 0 0 410.474 2.329 50 0 HEAARN O=C(NC[C@H](CCO)c1ccccc1)C1(C(=O)NC[C@H](CCO)c2ccccc2)CC1 ZINC000170593631 569241207 /nfs/dbraw/zinc/24/12/07/569241207.db2.gz GKWCBVPKNUGOJC-VXKWHMMOSA-N 0 0 424.541 2.331 50 0 HEAARN CCc1nnsc1C(=O)N1CCC[C@H](S(=O)(=O)N2CCc3ccccc32)C1 ZINC000170593281 569241248 /nfs/dbraw/zinc/24/12/48/569241248.db2.gz SOVXBZZHIPUVJY-AWEZNQCLSA-N 0 0 406.533 2.098 50 0 HEAARN CC(=O)c1ccc(NC(=O)Cn2ccn(S(=O)(=O)c3ccc(C)cc3)c2=O)cc1 ZINC000007494876 569242111 /nfs/dbraw/zinc/24/21/11/569242111.db2.gz VQNMNVUBFYAFIA-UHFFFAOYSA-N 0 0 413.455 2.037 50 0 HEAARN CNS(=O)(=O)c1cc(C(=O)N[C@@H](c2cccc(OC)c2)c2ccccn2)co1 ZINC000170598383 569242389 /nfs/dbraw/zinc/24/23/89/569242389.db2.gz MVOGWBOGUJXYOP-SFHVURJKSA-N 0 0 401.444 2.111 50 0 HEAARN CCOC(=O)CN(C)C1CN(C(=O)Cc2csc(COc3ccc(C)cc3)n2)C1 ZINC000170600623 569243100 /nfs/dbraw/zinc/24/31/00/569243100.db2.gz VJEBUPHLPOKTGW-UHFFFAOYSA-N 0 0 417.531 2.279 50 0 HEAARN Cn1cc([C@@H]2C[S@](=O)CCN2C(=O)COc2ccc(C(F)(F)F)cc2)cn1 ZINC000170614411 569247049 /nfs/dbraw/zinc/24/70/49/569247049.db2.gz QIAGVYANHUXZFF-KUNJGFBQSA-N 0 0 401.410 2.150 50 0 HEAARN CCN(CC)C(=O)[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1 ZINC000007540522 569247228 /nfs/dbraw/zinc/24/72/28/569247228.db2.gz HAARINYIIRXGGJ-KRWDZBQOSA-N 0 0 408.451 2.240 50 0 HEAARN O=C(NCCS(=O)(=O)N1CCc2ccccc21)Nc1nccn1-c1ccccc1 ZINC000170616928 569247546 /nfs/dbraw/zinc/24/75/46/569247546.db2.gz PQDIKAQCRSHIJB-UHFFFAOYSA-N 0 0 411.487 2.386 50 0 HEAARN COc1ccccc1NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1cc(C)ccc1C ZINC000007558290 569248996 /nfs/dbraw/zinc/24/89/96/569248996.db2.gz KUKQMAQVWNMZNQ-HNNXBMFYSA-N 0 0 420.487 2.161 50 0 HEAARN C[C@@H]1CCC[C@H](NC(=O)CN2C(=O)N[C@](C)(Cc3ccc4c(c3)OCO4)C2=O)[C@@H]1C ZINC000007560371 569249360 /nfs/dbraw/zinc/24/93/60/569249360.db2.gz FPCAZUQSPQLMOS-RUEUISIXSA-N 0 0 415.490 2.209 50 0 HEAARN CC1CCC(N(C)C(=O)CN2C(=O)N[C@](C)(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000007561174 569250386 /nfs/dbraw/zinc/25/03/86/569250386.db2.gz GSZPSLWGCQQICP-SDDNFHFQSA-N 0 0 415.490 2.305 50 0 HEAARN COC(=O)c1sccc1N1C(=O)C/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C1=O ZINC000071283640 569251984 /nfs/dbraw/zinc/25/19/84/569251984.db2.gz NGKJWFCRRUTPKA-XYOKQWHBSA-N 0 0 411.439 2.072 50 0 HEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c2c1[C@@H](c1ccc(S(C)(=O)=O)cc1)CC(=O)N2 ZINC000071282633 569252478 /nfs/dbraw/zinc/25/24/78/569252478.db2.gz OYBHZQWZSSOMRJ-DZGCQCFKSA-N 0 0 423.516 2.078 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCc3nc(NC(=O)c4ccnn4C)sc3C2)cc1 ZINC000013360373 569255342 /nfs/dbraw/zinc/25/53/42/569255342.db2.gz CHVYXCFAWVMGMC-UHFFFAOYSA-N 0 0 417.516 2.184 50 0 HEAARN O=C(CSC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1nccs1 ZINC000013573077 569256073 /nfs/dbraw/zinc/25/60/73/569256073.db2.gz OHXGQMSFNNMJHJ-NEPJUHHUSA-N 0 0 406.558 2.381 50 0 HEAARN COC(=O)C1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)CC1 ZINC000013692229 569257277 /nfs/dbraw/zinc/25/72/77/569257277.db2.gz JDSSGIQHSJXQGQ-UHFFFAOYSA-N 0 0 422.547 2.183 50 0 HEAARN Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)C(=O)[C@@H]2C)cc1 ZINC000014163909 569258758 /nfs/dbraw/zinc/25/87/58/569258758.db2.gz PIGMISXPDYIBCD-HNNXBMFYSA-N 0 0 408.458 2.493 50 0 HEAARN CNS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 ZINC000014482125 569260151 /nfs/dbraw/zinc/26/01/51/569260151.db2.gz PUXDONXAQGYRIJ-UHFFFAOYSA-N 0 0 401.488 2.058 50 0 HEAARN Cc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1 ZINC000089623681 569261306 /nfs/dbraw/zinc/26/13/06/569261306.db2.gz GBEDYLSVDVYAIJ-UHFFFAOYSA-N 0 0 406.479 2.354 50 0 HEAARN Cc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)c1 ZINC000089669369 569262198 /nfs/dbraw/zinc/26/21/98/569262198.db2.gz MKQBCZVYIRUXFZ-SFHVURJKSA-N 0 0 407.517 2.477 50 0 HEAARN Cc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)c1 ZINC000089669371 569262242 /nfs/dbraw/zinc/26/22/42/569262242.db2.gz MKQBCZVYIRUXFZ-GOSISDBHSA-N 0 0 407.517 2.477 50 0 HEAARN O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1nc(-c2ccc3c(c2)OCO3)no1 ZINC000016844801 569265037 /nfs/dbraw/zinc/26/50/37/569265037.db2.gz PFCHGWCLKFUQDM-UHFFFAOYSA-N 0 0 418.365 2.466 50 0 HEAARN O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCO[C@@H](c2ccccc2)C1 ZINC000016847434 569265209 /nfs/dbraw/zinc/26/52/09/569265209.db2.gz DRRYXOJPMRDMIN-QGZVFWFLSA-N 0 0 412.870 2.358 50 0 HEAARN CCOc1ccc(S(=O)(=O)NCC(=O)N2CCO[C@H](c3ccccc3)C2)cc1C ZINC000016847554 569265280 /nfs/dbraw/zinc/26/52/80/569265280.db2.gz FZXHUTRFJDSRQD-FQEVSTJZSA-N 0 0 418.515 2.272 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)c1 ZINC000016849720 569265660 /nfs/dbraw/zinc/26/56/60/569265660.db2.gz BBOKYJSYMRMYBD-UHFFFAOYSA-N 0 0 408.462 2.411 50 0 HEAARN COc1ccc(OC)c(Nc2nc(CC(=O)N3CCC(C(N)=O)CC3)cs2)c1 ZINC000016850266 569265804 /nfs/dbraw/zinc/26/58/04/569265804.db2.gz MBRMWMAWKWEBBM-UHFFFAOYSA-N 0 0 404.492 2.170 50 0 HEAARN CCC(CC)C(=O)NCCN1CCn2cc(OCc3ccccc3)c(=O)cc2C1=O ZINC000016850531 569265905 /nfs/dbraw/zinc/26/59/05/569265905.db2.gz NFYLJIRVBSDNMJ-UHFFFAOYSA-N 0 0 411.502 2.436 50 0 HEAARN COC(=O)Cn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)COc1ccccc1 ZINC000016890504 569266877 /nfs/dbraw/zinc/26/68/77/569266877.db2.gz ZTKCHKWTHQBJMR-XDOYNYLZSA-N 0 0 413.455 2.341 50 0 HEAARN O=C(COc1ccccc1)NCC(=O)N1CCC[C@@H]1c1nnc(-c2ccccc2)[nH]1 ZINC000089851298 569267281 /nfs/dbraw/zinc/26/72/81/569267281.db2.gz CLJAIHWMUUQIMM-GOSISDBHSA-N 0 0 405.458 2.330 50 0 HEAARN COc1ccc(SCC(=O)NN2C(=O)N[C@@](C)(c3cccc(OC)c3)C2=O)cc1 ZINC000089917228 569268585 /nfs/dbraw/zinc/26/85/85/569268585.db2.gz GAPIHNNEGBGYRD-FQEVSTJZSA-N 0 0 415.471 2.294 50 0 HEAARN COc1cccc(N2CCN(CC(=O)NC(=O)NCc3cccs3)C[C@@H]2C)c1 ZINC000089939393 569269260 /nfs/dbraw/zinc/26/92/60/569269260.db2.gz YTMOAZSOHBLVCN-HNNXBMFYSA-N 0 0 402.520 2.293 50 0 HEAARN O=C(NCC1(c2ccc(F)cc2)CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000016976514 569269981 /nfs/dbraw/zinc/26/99/81/569269981.db2.gz OMQBCJKCLCWUGV-UHFFFAOYSA-N 0 0 414.433 2.400 50 0 HEAARN O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(c2ccccc2F)CC1 ZINC000017177852 569276209 /nfs/dbraw/zinc/27/62/09/569276209.db2.gz KLEPQLVTYKDEDM-AWEZNQCLSA-N 0 0 414.506 2.257 50 0 HEAARN O=C(NCCCN1CCO[C@H](c2ccccc2)C1)C(=O)Nc1cc(F)ccc1F ZINC000017178507 569276267 /nfs/dbraw/zinc/27/62/67/569276267.db2.gz QSRXFSSKEIZYGD-IBGZPJMESA-N 0 0 403.429 2.483 50 0 HEAARN O=C(NCCN1CCO[C@H](c2ccccc2)C1)C(=O)NCc1ccccc1Cl ZINC000017178617 569276307 /nfs/dbraw/zinc/27/63/07/569276307.db2.gz WSPILVDEBJPBKI-IBGZPJMESA-N 0 0 401.894 2.146 50 0 HEAARN O=C(Cn1c2cccnc2c(=O)n(Cc2ccccc2)c1=O)N1CCc2ccccc21 ZINC000017189717 569276489 /nfs/dbraw/zinc/27/64/89/569276489.db2.gz DRFKLCIKLWGGGH-UHFFFAOYSA-N 0 0 412.449 2.196 50 0 HEAARN O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCOCC1 ZINC000002876819 569278441 /nfs/dbraw/zinc/27/84/41/569278441.db2.gz SLPCNBRAXQYXGM-UHFFFAOYSA-N 0 0 410.879 2.378 50 0 HEAARN O=C(NCCCN1CCOCC1)c1ccc2c(c1)CC(=O)N2Cc1cccc(F)c1 ZINC000096386271 569279466 /nfs/dbraw/zinc/27/94/66/569279466.db2.gz KNJLNEWDIWODLI-UHFFFAOYSA-N 0 0 411.477 2.367 50 0 HEAARN O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1cccnc1 ZINC000006296405 569279724 /nfs/dbraw/zinc/27/97/24/569279724.db2.gz DWRHEZOPTOQLTM-UHFFFAOYSA-N 0 0 409.895 2.215 50 0 HEAARN COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCCC[C@H]1CCO ZINC000002106966 569283103 /nfs/dbraw/zinc/28/31/03/569283103.db2.gz PFFAEGXDXRLPED-ZDUSSCGKSA-N 0 0 419.478 2.147 50 0 biogenic HEAARN COc1cc(C(C)=O)ccc1OC[C@@H](O)CN(C)C[C@H]1COc2ccccc2O1 ZINC000252458609 569286592 /nfs/dbraw/zinc/28/65/92/569286592.db2.gz WRNATTFOYCJVFZ-ROUUACIJSA-N 0 0 401.459 2.409 50 0 HEAARN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN(C)[C@H]2CCc3ccccc32)C1=O ZINC000252457237 569286599 /nfs/dbraw/zinc/28/65/99/569286599.db2.gz PTSSSUCMKKAMLV-WMZHIEFXSA-N 0 0 406.486 2.494 50 0 HEAARN O=C(C=Cc1ccc2c(c1)OCO2)NC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000002145569 569289502 /nfs/dbraw/zinc/28/95/02/569289502.db2.gz BKDMEXMJGFNXGE-HRNFOAQLSA-N 0 0 423.494 2.111 50 0 biogenic HEAARN O=C(C[C@H]1NC(=O)N(Cc2ccco2)C1=O)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000252536226 569292786 /nfs/dbraw/zinc/29/27/86/569292786.db2.gz HXEAZAQQWITZGS-BTZGUFSASA-N 0 0 422.485 2.152 50 0 HEAARN COC(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1 ZINC000027315920 569293417 /nfs/dbraw/zinc/29/34/17/569293417.db2.gz JDQBZEGNQDMCOJ-UHFFFAOYSA-N 0 0 403.431 2.237 50 0 HEAARN COC(=O)C1CCN(C(=O)COC(=O)c2cc(C)n(Cc3ccco3)c2C)CC1 ZINC000007625883 569297542 /nfs/dbraw/zinc/29/75/42/569297542.db2.gz ZGGHHPXNGOLAKH-UHFFFAOYSA-N 0 0 402.447 2.315 50 0 HEAARN O=C(Nc1nccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000240818525 569298923 /nfs/dbraw/zinc/29/89/23/569298923.db2.gz BCPJKFQVJYHRNK-UHFFFAOYSA-N 0 0 402.885 2.461 50 0 HEAARN C[C@@H](C(=O)N(C)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000037467020 569300395 /nfs/dbraw/zinc/30/03/95/569300395.db2.gz ZUGZMVDLTHVFJS-SFHVURJKSA-N 0 0 401.532 2.186 50 0 HEAARN Cc1ccc(NC(=O)CN2CCN(C(=O)C[C@@H](C)NC(=O)c3ccccc3)CC2)cc1 ZINC000037471598 569300437 /nfs/dbraw/zinc/30/04/37/569300437.db2.gz RCDFSIDHTCAWHY-LJQANCHMSA-N 0 0 422.529 2.286 50 0 HEAARN C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCN1C(=O)c2ccccc2C1=O ZINC000007706228 569301482 /nfs/dbraw/zinc/30/14/82/569301482.db2.gz CUGUOMWBPCPSDV-OAHLLOKOSA-N 0 0 403.442 2.473 50 0 HEAARN Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1 ZINC000007728443 569303640 /nfs/dbraw/zinc/30/36/40/569303640.db2.gz CQQOLJOKPLXVCA-LBPRGKRZSA-N 0 0 412.414 2.122 50 0 HEAARN COCCCNC(=O)c1cnc(N2CCN(c3cccc(Cl)c3)CC2)nc1OC ZINC000037523874 569303759 /nfs/dbraw/zinc/30/37/59/569303759.db2.gz CPOBHEOCNGATSV-UHFFFAOYSA-N 0 0 419.913 2.232 50 0 HEAARN Cc1ccccc1CN1CCN(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)CC1 ZINC000007731111 569304433 /nfs/dbraw/zinc/30/44/33/569304433.db2.gz ULKDOWBJUAAXIX-UHFFFAOYSA-N 0 0 412.509 2.349 50 0 HEAARN CN(CC(=O)Nc1cccc(F)c1)CC(=O)N1CCN(Cc2ccccc2F)CC1 ZINC000007731174 569304442 /nfs/dbraw/zinc/30/44/42/569304442.db2.gz PUQLVPFBHOHVIW-UHFFFAOYSA-N 0 0 416.472 2.180 50 0 HEAARN COc1ccccc1CCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000007758893 569307431 /nfs/dbraw/zinc/30/74/31/569307431.db2.gz XLAKSCDOQBHUCK-UHFFFAOYSA-N 0 0 404.488 2.287 50 0 HEAARN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000007785359 569310317 /nfs/dbraw/zinc/31/03/17/569310317.db2.gz VOQKQOBTLBGGIH-UHFFFAOYSA-N 0 0 402.432 2.288 50 0 HEAARN CC[C@H](C)N(C(=O)CSc1nnc(C2CC2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000007904079 569320513 /nfs/dbraw/zinc/32/05/13/569320513.db2.gz SMCJTQDMDOZCSM-WFASDCNBSA-N 0 0 412.581 2.397 50 0 HEAARN COc1cccc(CN(C)CC(=O)Nc2ccccc2SCC(N)=O)c1OC ZINC000007917670 569321841 /nfs/dbraw/zinc/32/18/41/569321841.db2.gz CZZCPLZFNAGIGZ-UHFFFAOYSA-N 0 0 403.504 2.352 50 0 HEAARN CCNc1nc(NC(C)C)nc(OCCNS(=O)(=O)c2cc(C)ccc2C)n1 ZINC000002269955 569326635 /nfs/dbraw/zinc/32/66/35/569326635.db2.gz PDJYIGXKUZPGCO-UHFFFAOYSA-N 0 0 408.528 2.098 50 0 HEAARN CCOC(=O)Cc1nnc2c(Nc3ccc(Br)cc3)nc3nonc3n12 ZINC000034132730 569351493 /nfs/dbraw/zinc/35/14/93/569351493.db2.gz NTKIURMQYZYMKH-UHFFFAOYSA-N 0 0 418.211 2.272 50 0 HEAARN COc1ccc([C@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)c(OC)c1 ZINC000253403914 569365860 /nfs/dbraw/zinc/36/58/60/569365860.db2.gz HOGZIOVYJSHYEI-KRWDZBQOSA-N 0 0 416.474 2.356 50 0 biogenic HEAARN COc1ccc2c(ccn2CCCNC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)c1 ZINC000253414339 569366936 /nfs/dbraw/zinc/36/69/36/569366936.db2.gz XECBOVWRNYYWKW-IBGZPJMESA-N 0 0 420.469 2.297 50 0 biogenic HEAARN CCCn1nc(C)c(NC(=O)CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)c1C ZINC000253414164 569366984 /nfs/dbraw/zinc/36/69/84/569366984.db2.gz WQNRNDXZOMVEJQ-SFHVURJKSA-N 0 0 409.490 2.500 50 0 biogenic HEAARN CCOC(=O)CNC(=O)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1 ZINC000027532559 569367693 /nfs/dbraw/zinc/36/76/93/569367693.db2.gz CPMHFVXMPMLZFZ-UVTDQMKNSA-N 0 0 421.247 2.492 50 0 HEAARN CCOC(=O)c1cnn(-c2cccc(NC(=O)c3cn(C)nn3)c2)c1C(F)(F)F ZINC000253427581 569368440 /nfs/dbraw/zinc/36/84/40/569368440.db2.gz WLHJQOAKVSLNSW-UHFFFAOYSA-N 0 0 408.340 2.449 50 0 HEAARN COc1cc(Br)c(CN[C@H]2CCCN(c3nccn(C)c3=O)C2)cc1O ZINC000253429908 569368638 /nfs/dbraw/zinc/36/86/38/569368638.db2.gz HCSKCALYXBJPSB-ZDUSSCGKSA-N 0 0 423.311 2.016 50 0 HEAARN COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCC2(CC1)OCCO2 ZINC000002305133 569372398 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COc1ccc(C=CC(=O)NC2=NN3C(=NC(=O)C[C@@H]3c3ccccc3)N2)cc1OC ZINC000002416906 569397470 /nfs/dbraw/zinc/39/74/70/569397470.db2.gz YOUKYWBKIJXVEI-PXUDHTSWSA-N 0 0 419.441 2.037 50 0 HEAARN O=C(COc1nsnc1N1CCOCC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000002439099 569400175 /nfs/dbraw/zinc/40/01/75/569400175.db2.gz LVUJLCAVEBCTSP-UHFFFAOYSA-N 0 0 404.370 2.291 50 0 HEAARN NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 ZINC000012769609 569403330 /nfs/dbraw/zinc/40/33/30/569403330.db2.gz KCYPTVDIQVQITB-JIIJFUIFSA-N 0 0 413.499 2.225 50 0 HEAARN CCCn1c(SCC(=O)N2CCN(C(C)=O)CC2)nnc1-c1cccc(C)c1 ZINC000012867950 569404286 /nfs/dbraw/zinc/40/42/86/569404286.db2.gz XWYCCJFXZKIZGZ-UHFFFAOYSA-N 0 0 401.536 2.446 50 0 HEAARN C[C@@H]1CN(c2ncnc3c2cnn3CCNC(=O)CCc2ccccc2)C[C@H](C)O1 ZINC000013037077 569407627 /nfs/dbraw/zinc/40/76/27/569407627.db2.gz WCSWSNAJLJZGCQ-CALCHBBNSA-N 0 0 408.506 2.189 50 0 HEAARN CCCCn1c(N)c(N(CCOC)C(=O)Cc2cccc3ccccc32)c(=O)[nH]c1=O ZINC000013041227 569407970 /nfs/dbraw/zinc/40/79/70/569407970.db2.gz CPHNRZOLVWTCKL-UHFFFAOYSA-N 0 0 424.501 2.294 50 0 HEAARN O=S(=O)(c1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1NCCc1ccc(Cl)cc1 ZINC000013371284 569412947 /nfs/dbraw/zinc/41/29/47/569412947.db2.gz WWKAIHYMJOGGKI-ROUUACIJSA-N 0 0 413.948 2.112 50 0 HEAARN O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000007960136 569419881 /nfs/dbraw/zinc/41/98/81/569419881.db2.gz JLFRCDRURSVTKA-INIZCTEOSA-N 0 0 420.918 2.424 50 0 HEAARN C[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(Cc2noc(C(C)(C)C)n2)CC1 ZINC000078822189 569420666 /nfs/dbraw/zinc/42/06/66/569420666.db2.gz BJRRPBHDWGNVQX-HNNXBMFYSA-N 0 0 420.558 2.032 50 0 HEAARN Cc1ccc(-n2c(SCC(=O)N[C@H]3CCSC3=O)nnc2N2CCCC2)cc1 ZINC000078879623 569421425 /nfs/dbraw/zinc/42/14/25/569421425.db2.gz NULRWMAJRDIFBS-HNNXBMFYSA-N 0 0 417.560 2.416 50 0 HEAARN CN(CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)[C@@H](CCO)c1ccccc1 ZINC000078947736 569421848 /nfs/dbraw/zinc/42/18/48/569421848.db2.gz IUALBJSYERBZKF-RTWAWAEBSA-N 0 0 416.543 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/nfs/dbraw/zinc/42/97/81/569429781.db2.gz ZAFDPXPGYCCVNA-UHFFFAOYSA-N 0 0 401.463 2.332 50 0 HEAARN O=C(CCNC(=O)c1cnccn1)NCCn1ccc2cc(Br)ccc21 ZINC000079476471 569431522 /nfs/dbraw/zinc/43/15/22/569431522.db2.gz NZNRRJYEAAHDSS-UHFFFAOYSA-N 0 0 416.279 2.130 50 0 HEAARN O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)NCCCc1nnc2ccccn21 ZINC000079480270 569431759 /nfs/dbraw/zinc/43/17/59/569431759.db2.gz WOJDOHZPNZXBMM-UHFFFAOYSA-N 0 0 422.876 2.355 50 0 HEAARN C[C@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000079492753 569432500 /nfs/dbraw/zinc/43/25/00/569432500.db2.gz ITSZOWJGWMHTQD-INIZCTEOSA-N 0 0 410.474 2.270 50 0 HEAARN COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)c(=O)n2N)cc1 ZINC000001432473 571044446 /nfs/dbraw/zinc/04/44/46/571044446.db2.gz GOZJGWZSVVRHBC-UHFFFAOYSA-N 0 0 417.878 2.412 50 0 HEAARN CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(F)cc1F ZINC000012756516 571044717 /nfs/dbraw/zinc/04/47/17/571044717.db2.gz NSSRXVJXMLNJEG-LRDDRELGSA-N 0 0 414.430 2.055 50 0 HEAARN CCOC(CNC(=O)c1sc2nc(C)nc(N3CCOCC3)c2c1C)OCC ZINC000027534424 571049457 /nfs/dbraw/zinc/04/94/57/571049457.db2.gz LCANCTAMQJNZAV-UHFFFAOYSA-N 0 0 408.524 2.274 50 0 HEAARN CCC[N@@H+]1CCc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[n-]c(=O)c2C1 ZINC000067291862 571068204 /nfs/dbraw/zinc/06/82/04/571068204.db2.gz ZQBIUALBRPUWFG-UHFFFAOYSA-N 0 0 416.503 2.452 50 0 HEAARN COc1ccc(NC(=O)C2=NN(CC(=O)Nc3cccc(OC)c3)C(=O)CC2)cc1 ZINC000067336722 571080024 /nfs/dbraw/zinc/08/00/24/571080024.db2.gz XWAKQYQKLZBDGX-UHFFFAOYSA-N 0 0 410.430 2.259 50 0 HEAARN CCOC(=O)C1CCN(c2ncc(C(=O)Nc3ccc(OCC)cc3)c(N)n2)CC1 ZINC000067336499 571080148 /nfs/dbraw/zinc/08/01/48/571080148.db2.gz FEIPJPOUFPITAO-UHFFFAOYSA-N 0 0 413.478 2.489 50 0 HEAARN Cn1c2cn(C(C)(C)CO)c(-c3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000008557591 571080413 /nfs/dbraw/zinc/08/04/13/571080413.db2.gz ACYDGTBPIGDVIV-UHFFFAOYSA-N 0 0 406.280 2.196 50 0 HEAARN COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2N)cc1OC ZINC000008583790 571082755 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CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 ZINC000008647537 571098185 /nfs/dbraw/zinc/09/81/85/571098185.db2.gz HPHPOPWSXUAJHT-CYBMUJFWSA-N 0 0 423.425 2.202 50 0 HEAARN COCCn1c2ccccc2nc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000008671916 571100339 /nfs/dbraw/zinc/10/03/39/571100339.db2.gz NPUTXGJSZLXOLK-UHFFFAOYSA-N 0 0 420.516 2.061 50 0 HEAARN CCN1N=C(C)[C@@H](C)n2c3c(nc21)n(C)c(=O)n(Cc1cccc(Cl)c1)c3=O ZINC000008704216 571102907 /nfs/dbraw/zinc/10/29/07/571102907.db2.gz MSJXXKORSFYORJ-GFCCVEGCSA-N 0 0 400.870 2.375 50 0 HEAARN O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)NCc1ccc2c(c1)OCO2 ZINC000008719645 571106413 /nfs/dbraw/zinc/10/64/13/571106413.db2.gz SCVJBZSSPVLUKZ-HSZRJFAPSA-N 0 0 421.453 2.205 50 0 HEAARN CCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc3ccccc32)c(=O)n1C ZINC000008724574 571107739 /nfs/dbraw/zinc/10/77/39/571107739.db2.gz SVEYAYJKYFAWEE-UHFFFAOYSA-N 0 0 402.458 2.314 50 0 HEAARN CCOCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2cccc(C)c2)c(=O)n1C ZINC000008724921 571107873 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COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(F)cc(F)c2)c1=O ZINC000044841199 523496632 /nfs/dbraw/zinc/49/66/32/523496632.db2.gz YDZDSIPVLBPVQE-UHFFFAOYSA-N 0 0 403.385 2.117 50 0 HEAARN CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCNS(=O)(=O)c1cccs1 ZINC000032778064 523507431 /nfs/dbraw/zinc/50/74/31/523507431.db2.gz LCNVXPRSJGMKDY-UHFFFAOYSA-N 0 0 404.517 2.261 50 0 HEAARN COCCNC(=O)[C@H]1CN(C(=O)c2ccc(OC)cc2)C[C@@H]1c1ccc(OC)cc1 ZINC000040400123 523920351 /nfs/dbraw/zinc/92/03/51/523920351.db2.gz ZMIXQIYQQHWZLB-RTWAWAEBSA-N 0 0 412.486 2.322 50 0 HEAARN COc1ccc(CCNC(=O)C(=O)Nc2ccc(-c3nnc(C)o3)cc2)cc1OC ZINC000044893692 523954332 /nfs/dbraw/zinc/95/43/32/523954332.db2.gz DNVZXBOELMYWHI-UHFFFAOYSA-N 0 0 410.430 2.360 50 0 HEAARN COc1ccc(CCNC(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C[C@@]34C=C[C@@H]2O4)cc1 ZINC000042712292 523968562 /nfs/dbraw/zinc/96/85/62/523968562.db2.gz GJVZWJXNHADXCC-XARGGIHNSA-N 0 0 404.466 2.341 50 0 HEAARN COc1ccc(CNC(=O)c2cc(-n3cnnn3)ccc2Br)cc1OC ZINC000032091742 524065678 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COc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CC(C)C)c2=O)cc1OC ZINC000040478602 524529870 /nfs/dbraw/zinc/52/98/70/524529870.db2.gz YBJKQJJPHIALJK-UHFFFAOYSA-N 0 0 411.458 2.475 50 0 HEAARN COc1ccccc1N1CCN(C(=O)Cn2nc(-c3ccccc3)ccc2=O)CC1 ZINC000040267976 524547791 /nfs/dbraw/zinc/54/77/91/524547791.db2.gz OXSHYCJAYMHUQJ-UHFFFAOYSA-N 0 0 404.470 2.268 50 0 HEAARN COc1ccccc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)CC1=O ZINC000032957596 524581499 /nfs/dbraw/zinc/58/14/99/524581499.db2.gz YCUKUELSMGDICU-HUUCEWRRSA-N 0 0 414.462 2.396 50 0 HEAARN C[C@H]1Cc2cc(C(=O)OCC(=O)N(C)Cc3ccsc3)ccc2N1S(C)(=O)=O ZINC000024760778 524978912 /nfs/dbraw/zinc/97/89/12/524978912.db2.gz IBGACQDFLUSDHL-ZDUSSCGKSA-N 0 0 422.528 2.274 50 0 HEAARN Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(NS(N)(=O)=O)c1 ZINC000032754172 525059383 /nfs/dbraw/zinc/05/93/83/525059383.db2.gz WKQLHFOYXVHMFJ-SFHVURJKSA-N 0 0 418.519 2.394 50 0 HEAARN CS(=O)(=O)N1CCCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000030701845 525163671 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CCOc1ccc2[nH]c(SCC(=O)N3C[C@H](C(N)=O)Oc4ccccc43)nc2c1 ZINC000009654508 535444896 /nfs/dbraw/zinc/44/48/96/535444896.db2.gz XUULAHSPGDJDHZ-QGZVFWFLSA-N 0 0 412.471 2.333 50 0 HEAARN CCN(CC)c1ccc2nnc(CCC(=O)N3CCN(c4ccccc4)CC3)n2n1 ZINC000015678794 535689811 /nfs/dbraw/zinc/68/98/11/535689811.db2.gz ZJDMGOUZXLHJQG-UHFFFAOYSA-N 0 0 407.522 2.252 50 0 HEAARN CNC(=O)[C@H]1CN(C(=O)COc2cccc(Br)c2)c2ccccc2O1 ZINC000009653621 536396219 /nfs/dbraw/zinc/39/62/19/536396219.db2.gz BERHLSSDDZDDCS-MRXNPFEDSA-N 0 0 405.248 2.368 50 0 HEAARN CNC(=O)[C@H]1CN(CC(=O)Nc2ccccc2Br)c2ccccc2O1 ZINC000007253321 536399753 /nfs/dbraw/zinc/39/97/53/536399753.db2.gz BWOAFQGLSDZKLB-MRXNPFEDSA-N 0 0 404.264 2.401 50 0 HEAARN COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)N1CCCc2ccccc21 ZINC000012201077 536659133 /nfs/dbraw/zinc/65/91/33/536659133.db2.gz DUHLLEGYDCVLIO-UHFFFAOYSA-N 0 0 400.456 2.490 50 0 HEAARN COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCc2ccccc21 ZINC000012016154 536669502 /nfs/dbraw/zinc/66/95/02/536669502.db2.gz MRJIEKHPDQJJAR-UHFFFAOYSA-N 0 0 422.528 2.377 50 0 HEAARN COCC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2CC(C)C)CCCC4)CC1 ZINC000012390244 536767997 /nfs/dbraw/zinc/76/79/97/536767997.db2.gz DLVHCLAYPNIVGE-UHFFFAOYSA-N 0 0 418.563 2.288 50 0 HEAARN COc1ccccc1N1CCN(C(=O)Cc2c(C)c3c(O)cc(O)cc3oc2=O)CC1 ZINC000009306517 537065179 /nfs/dbraw/zinc/06/51/79/537065179.db2.gz XEWOMXOIRZVUNS-UHFFFAOYSA-N 0 0 424.453 2.413 50 0 HEAARN COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)CC2)c1 ZINC000020939890 537124255 /nfs/dbraw/zinc/12/42/55/537124255.db2.gz MKRXIYSUGUOKQP-UHFFFAOYSA-N 0 0 415.515 2.436 50 0 HEAARN Cc1ccc(Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000626033 557022544 /nfs/dbraw/zinc/02/25/44/557022544.db2.gz GJVQICAYTNRHPR-UHFFFAOYSA-N 0 0 403.486 2.445 50 0 HEAARN COc1cc(-c2ccc(NS(C)(=O)=O)c(OC)c2)ccc1NS(C)(=O)=O ZINC000000662768 557044169 /nfs/dbraw/zinc/04/41/69/557044169.db2.gz ZHXYIDBPLDDPQM-UHFFFAOYSA-N 0 0 400.478 2.114 50 0 HEAARN 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CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NC3CCCC3)cc1O2 ZINC000020728671 558405688 /nfs/dbraw/zinc/40/56/88/558405688.db2.gz BERBSWKBMICLQJ-UHFFFAOYSA-N 0 0 400.475 2.471 50 0 HEAARN O=C(NCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)c1c[nH]c2ccccc12 ZINC000020730673 558406339 /nfs/dbraw/zinc/40/63/39/558406339.db2.gz HFVJFPTZUAWXMS-AWEZNQCLSA-N 0 0 408.433 2.206 50 0 HEAARN NC(=O)Cc1ccc(OCc2noc(C(=O)NCc3ccc(Cl)cc3)n2)cc1 ZINC000020731968 558406819 /nfs/dbraw/zinc/40/68/19/558406819.db2.gz SPYIJNGOVROWED-UHFFFAOYSA-N 0 0 400.822 2.260 50 0 HEAARN COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3ccc4cc[nH]c4c3)CC2=O)c1 ZINC000020744851 558409720 /nfs/dbraw/zinc/40/97/20/558409720.db2.gz PWSILWCDUOOEHA-QGZVFWFLSA-N 0 0 420.469 2.076 50 0 HEAARN CCn1ccnc1CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 ZINC000012446192 558414037 /nfs/dbraw/zinc/41/40/37/558414037.db2.gz IVTQUQVWXONNTQ-SFHVURJKSA-N 0 0 421.567 2.094 50 0 HEAARN O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCc1ccc(F)cc1 ZINC000020803993 558416292 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/nfs/dbraw/zinc/76/90/95/558769095.db2.gz WTOKRPZHAJEDNN-UONOGXRCSA-N 0 0 415.519 2.228 50 0 HEAARN O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 ZINC000016044243 558770173 /nfs/dbraw/zinc/77/01/73/558770173.db2.gz KRWHAXWZARLQDS-WMZOPIPTSA-N 0 0 416.499 2.186 50 0 HEAARN O=C(NCc1ccccc1Cl)[C@H]1[C@H]2C(=O)N(Cc3cccnc3)C[C@@]23C=C[C@@H]1O3 ZINC000097914485 558772752 /nfs/dbraw/zinc/77/27/52/558772752.db2.gz VLCDRQMDUDUBPJ-WEMPKCCASA-N 0 0 409.873 2.333 50 0 biogenic HEAARN CS(=O)(=O)N(CC(=O)Nc1ccccc1C(N)=O)c1cccc(C(F)(F)F)c1 ZINC000002814565 558776500 /nfs/dbraw/zinc/77/65/00/558776500.db2.gz FOSWCIVSKPEETL-UHFFFAOYSA-N 0 0 415.393 2.209 50 0 HEAARN CN1N=C(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CCC1=O ZINC000016203286 558778397 /nfs/dbraw/zinc/77/83/97/558778397.db2.gz LRWUNIHQYRPYSC-UHFFFAOYSA-N 0 0 403.792 2.011 50 0 HEAARN Cc1nc2c(c(=O)[nH]n2C)c(C)c1CNC(=O)c1ccccc1OC[C@H]1CCCO1 ZINC000072309928 558778625 /nfs/dbraw/zinc/77/86/25/558778625.db2.gz NDLRHVWHQDQPBD-OAHLLOKOSA-N 0 0 410.474 2.366 50 0 HEAARN COC[C@@H](C)NC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC ZINC000016268715 558782711 /nfs/dbraw/zinc/78/27/11/558782711.db2.gz VMVTVDDYXJXYFS-CYBMUJFWSA-N 0 0 401.554 2.191 50 0 HEAARN C[C@@H](NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000034859847 558785671 /nfs/dbraw/zinc/78/56/71/558785671.db2.gz UJKQOHXPEBPBLR-SJORKVTESA-N 0 0 419.522 2.398 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)cc1 ZINC000034896580 558787149 /nfs/dbraw/zinc/78/71/49/558787149.db2.gz RHMRIPGSLYDLDR-UHFFFAOYSA-N 0 0 413.543 2.429 50 0 HEAARN C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1 ZINC000016396504 558789492 /nfs/dbraw/zinc/78/94/92/558789492.db2.gz IYOCMDOYKLQATE-PXNSSMCTSA-N 0 0 414.550 2.419 50 0 HEAARN CCOC(=O)c1cc(C)sc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 ZINC000035800970 558795271 /nfs/dbraw/zinc/79/52/71/558795271.db2.gz FGEPGWHKVIRGDP-UHFFFAOYSA-N 0 0 405.476 2.223 50 0 HEAARN CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 ZINC000035877342 558795595 /nfs/dbraw/zinc/79/55/95/558795595.db2.gz RFSKNZPNPOFNLC-UHFFFAOYSA-N 0 0 417.531 2.203 50 0 HEAARN Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1 ZINC000035877341 558795624 /nfs/dbraw/zinc/79/56/24/558795624.db2.gz ZOBCTLDULLMEQN-UHFFFAOYSA-N 0 0 417.531 2.257 50 0 HEAARN CCN1C2=C(C(=O)N(CCC(=O)NC)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035967597 558796240 /nfs/dbraw/zinc/79/62/40/558796240.db2.gz NSECEEVUZGJAAW-MRXNPFEDSA-N 0 0 410.396 2.024 50 0 HEAARN CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)NC(=O)CO3)C1=O ZINC000016619010 558796715 /nfs/dbraw/zinc/79/67/15/558796715.db2.gz QVULMZQTELYBGK-OAQYLSRUSA-N 0 0 411.389 2.197 50 0 HEAARN O=C(NCc1ccccn1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000016649962 558797926 /nfs/dbraw/zinc/79/79/26/558797926.db2.gz BTHLWMMHQUOKAY-OAQYLSRUSA-N 0 0 423.494 2.495 50 0 HEAARN COc1ccc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1S(N)(=O)=O ZINC000011106419 558800057 /nfs/dbraw/zinc/80/00/57/558800057.db2.gz BILMLWSHXOWXPN-UHFFFAOYSA-N 0 0 411.304 2.395 50 0 HEAARN Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c3nc(-c4n[nH]cc4Cl)nn3cnc1O2 ZINC000017088106 558817037 /nfs/dbraw/zinc/81/70/37/558817037.db2.gz CXHIHWLCAYRXER-LLVKDONJSA-N 0 0 408.813 2.219 50 0 HEAARN COCCNC(=O)c1ccc(OC2CCN(C(=O)CSC)CC2)c(Cl)c1 ZINC000039360201 558820401 /nfs/dbraw/zinc/82/04/01/558820401.db2.gz QRIUIVXGBXLBNY-UHFFFAOYSA-N 0 0 400.928 2.449 50 0 HEAARN O=C(c1ccc2c(c1)OCCO2)N1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000017093862 558822225 /nfs/dbraw/zinc/82/22/25/558822225.db2.gz GLQPRMAKBOTSTI-UHFFFAOYSA-N 0 0 424.453 2.217 50 0 HEAARN Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)NC(=O)NC(C)C)n2N)c1 ZINC000017150346 558824250 /nfs/dbraw/zinc/82/42/50/558824250.db2.gz WGMWIYYQDPAGKO-UHFFFAOYSA-N 0 0 420.539 2.329 50 0 HEAARN CC(=O)Nc1ccc(C)n(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1=O ZINC000097938180 558824360 /nfs/dbraw/zinc/82/43/60/558824360.db2.gz ZDXVREMNYMIWLE-UHFFFAOYSA-N 0 0 402.882 2.117 50 0 HEAARN Cc1c(N2CCC(C(=O)NCCC(C)C)CC2)c(=O)n(C)c(=O)n1-c1ccccc1 ZINC000032999338 558826176 /nfs/dbraw/zinc/82/61/76/558826176.db2.gz JRTJYBJHFIUUEX-UHFFFAOYSA-N 0 0 412.534 2.223 50 0 HEAARN COc1ccc(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1 ZINC000032999945 558826353 /nfs/dbraw/zinc/82/63/53/558826353.db2.gz LMIWPNJCFNFPOW-SFHVURJKSA-N 0 0 406.479 2.346 50 0 HEAARN Cn1c(=O)c(SCC(=O)NCc2cccc(Br)c2)nc2cccnc21 ZINC000033006266 558827745 /nfs/dbraw/zinc/82/77/45/558827745.db2.gz QAXHDSQYINOICU-UHFFFAOYSA-N 0 0 419.304 2.500 50 0 HEAARN CC[C@](C)(NC(=O)CCc1nc(C2(NC(C)=O)CCCCCC2)no1)C(=O)OC ZINC000060308314 558830023 /nfs/dbraw/zinc/83/00/23/558830023.db2.gz LUNBFFLGCSZJNP-IBGZPJMESA-N 0 0 408.499 2.146 50 0 HEAARN COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000018324952 558835622 /nfs/dbraw/zinc/83/56/22/558835622.db2.gz AYDDVKKLVYCKHL-LJQANCHMSA-N 0 0 411.433 2.066 50 0 HEAARN COc1cc2c(cc1OC)S(=O)(=O)N(Cc1ccn(-c3cccc(F)c3)n1)C2=O ZINC000071853630 558835743 /nfs/dbraw/zinc/83/57/43/558835743.db2.gz QVUZUMICFDWYRN-UHFFFAOYSA-N 0 0 417.418 2.373 50 0 HEAARN Cc1ccc(NC(=O)COC(=O)c2ccc([C@@]3(C)NC(=O)NC3=O)cc2)cc1Cl ZINC000072312588 558837899 /nfs/dbraw/zinc/83/78/99/558837899.db2.gz GAIFSYWCYJOXOU-HXUWFJFHSA-N 0 0 415.833 2.499 50 0 HEAARN O=C(COC(=O)c1ccc(Cl)cc1O)NCc1ccccc1CN1CCOCC1 ZINC000022988109 558839527 /nfs/dbraw/zinc/83/95/27/558839527.db2.gz LXLPBEUTEDYVSK-UHFFFAOYSA-N 0 0 418.877 2.351 50 0 HEAARN C[C@@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccs1)c1ccccc1 ZINC000046140944 558839688 /nfs/dbraw/zinc/83/96/88/558839688.db2.gz CMHAINVAKUFNDR-KRWDZBQOSA-N 0 0 421.588 2.229 50 0 HEAARN Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cccc1C(N)=O ZINC000046709443 558841035 /nfs/dbraw/zinc/84/10/35/558841035.db2.gz KUMSLBKRHKXKML-ZDUSSCGKSA-N 0 0 407.517 2.195 50 0 HEAARN NC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC1 ZINC000033028049 558851709 /nfs/dbraw/zinc/85/17/09/558851709.db2.gz RDCZTROKSAWTCP-UHFFFAOYSA-N 0 0 421.906 2.478 50 0 HEAARN COc1ccc(S(N)(=O)=O)cc1C(=O)NCCc1coc(-c2ccc(C)cc2)n1 ZINC000060343872 558857607 /nfs/dbraw/zinc/85/76/07/558857607.db2.gz QOXFBIQTEGFSBG-UHFFFAOYSA-N 0 0 415.471 2.279 50 0 HEAARN O=C([C@H]1COCCN1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 ZINC000067965708 558862220 /nfs/dbraw/zinc/86/22/20/558862220.db2.gz IHERTWLORSKTQB-MRXNPFEDSA-N 0 0 411.483 2.378 50 0 HEAARN O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3)cc1 ZINC000023013501 558862941 /nfs/dbraw/zinc/86/29/41/558862941.db2.gz FBJIWDMGTAAFIX-UHFFFAOYSA-N 0 0 408.458 2.094 50 0 HEAARN CCN(Cc1ccccc1)C(=O)c1coc(CN2CCN(c3ncccn3)CC2)n1 ZINC000055108007 558872851 /nfs/dbraw/zinc/87/28/51/558872851.db2.gz RKWRAAVGLRBSPY-UHFFFAOYSA-N 0 0 406.490 2.449 50 0 HEAARN CN(Cc1ccon1)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 ZINC000055108295 558872866 /nfs/dbraw/zinc/87/28/66/558872866.db2.gz XKEPKMILTPXNCK-MRXNPFEDSA-N 0 0 410.396 2.043 50 0 HEAARN COc1cc(OC)cc(C(=O)NCCC(=O)NCCc2ccc(OC)c(OC)c2)c1 ZINC000004660452 558873629 /nfs/dbraw/zinc/87/36/29/558873629.db2.gz DTVXOHKZIWLYPH-UHFFFAOYSA-N 0 0 416.474 2.200 50 0 biogenic HEAARN COC(CNC(=O)C[S@](=O)Cc1nc(-c2ccc(Cl)cc2)oc1C)OC ZINC000004668379 558878470 /nfs/dbraw/zinc/87/84/70/558878470.db2.gz CGODKSUGWQLIFH-SANMLTNESA-N 0 0 400.884 2.287 50 0 HEAARN O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1F)NCCCc1ccccc1 ZINC000055344189 558879654 /nfs/dbraw/zinc/87/96/54/558879654.db2.gz SJFZOHVPHDCABY-IBGZPJMESA-N 0 0 401.457 2.404 50 0 HEAARN O=C(CCC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1)NC1CCCC1 ZINC000055370112 558880448 /nfs/dbraw/zinc/88/04/48/558880448.db2.gz NMPJDRSJQFJORN-UHFFFAOYSA-N 0 0 405.446 2.045 50 0 HEAARN COc1ccc(NC(=O)CC(=O)N[C@@H](CO)Cc2ccc(Cl)cc2)c(OC)c1 ZINC000055385482 558880858 /nfs/dbraw/zinc/88/08/58/558880858.db2.gz DDGBGCULCSMGLM-OAHLLOKOSA-N 0 0 406.866 2.406 50 0 HEAARN CCOC(=O)C1=C(CN2CCCCC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000055561928 558882523 /nfs/dbraw/zinc/88/25/23/558882523.db2.gz PKVSZAZAERKMLF-LJQANCHMSA-N 0 0 403.479 2.361 50 0 HEAARN CCCc1nc2c(c(C)nn2-c2ccccc2)c(N2CCN(S(C)(=O)=O)CC2)n1 ZINC000035908732 558882759 /nfs/dbraw/zinc/88/27/59/558882759.db2.gz GXTKPFSNHZXZCI-UHFFFAOYSA-N 0 0 414.535 2.158 50 0 HEAARN CCn1nnc2cc(C(=O)OCC(=O)Nc3cc4c(cc3C(C)=O)OCO4)ccc21 ZINC000005805445 558883985 /nfs/dbraw/zinc/88/39/85/558883985.db2.gz UOPGAHVRNKKDPX-UHFFFAOYSA-N 0 0 410.386 2.178 50 0 HEAARN COC(=O)c1cccc2c3c([nH]c21)CCN(C(=O)Cn1cnc2ccccc2c1=O)C3 ZINC000046380866 558886808 /nfs/dbraw/zinc/88/68/08/558886808.db2.gz FRYSXHPRYIQLJG-UHFFFAOYSA-N 0 0 416.437 2.249 50 0 HEAARN O=C(Nc1ccc2nc[nH]c(=O)c2c1)c1sccc1S(=O)(=O)N1CCCCC1 ZINC000058050849 558896932 /nfs/dbraw/zinc/89/69/32/558896932.db2.gz QFBFWNJLHVCGQR-UHFFFAOYSA-N 0 0 418.500 2.412 50 0 HEAARN Cc1ccc(Sc2nccnc2SCC(=O)NCCN2CCOCC2)cc1 ZINC000033168904 558898605 /nfs/dbraw/zinc/89/86/05/558898605.db2.gz BGQXKANJELRDFU-UHFFFAOYSA-N 0 0 404.561 2.477 50 0 HEAARN Cc1nc(COc2cccc(C(=O)N3CCC[C@H](CNS(C)(=O)=O)C3)c2)cs1 ZINC000058106479 558899405 /nfs/dbraw/zinc/89/94/05/558899405.db2.gz UQQLVVONOOJKLE-OAHLLOKOSA-N 0 0 423.560 2.432 50 0 HEAARN Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2ccc(-n3cnnn3)c(C)c2)c1C ZINC000058131889 558900640 /nfs/dbraw/zinc/90/06/40/558900640.db2.gz RJEYVUGELJTSJW-UHFFFAOYSA-N 0 0 414.491 2.090 50 0 HEAARN O=S(=O)(NCc1ccnc(OCc2ccc3c(c2)OCO3)c1)N1CCCCC1 ZINC000058134643 558900734 /nfs/dbraw/zinc/90/07/34/558900734.db2.gz XESUKTGPRXWXAG-UHFFFAOYSA-N 0 0 405.476 2.210 50 0 HEAARN Cc1ccc(CNC(=O)c2nc(Cn3nc(-c4ccc(C)cc4)ccc3=O)no2)o1 ZINC000033170052 558903393 /nfs/dbraw/zinc/90/33/93/558903393.db2.gz HGBMGSICFPKVKX-UHFFFAOYSA-N 0 0 405.414 2.481 50 0 HEAARN O=C(C[C@H]1C(=O)OC[C@@H]2CCCCN21)Nc1ccc(I)cc1 ZINC000058160528 558905142 /nfs/dbraw/zinc/90/51/42/558905142.db2.gz IGNIAFHNLCEPTI-KBPBESRZSA-N 0 0 414.243 2.400 50 0 HEAARN CNC(=O)CN(C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 ZINC000071749389 558909097 /nfs/dbraw/zinc/90/90/97/558909097.db2.gz CTPZHTUYNCABMG-UHFFFAOYSA-N 0 0 407.518 2.135 50 0 HEAARN O=C(CN1CCN(c2cccc(Cl)c2)CC1)NC[C@@H]1COc2ccccc2O1 ZINC000058175377 558909125 /nfs/dbraw/zinc/90/91/25/558909125.db2.gz KFBMSUYKFFYJQX-GOSISDBHSA-N 0 0 401.894 2.418 50 0 HEAARN CCN1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)CC1 ZINC000019527854 558909216 /nfs/dbraw/zinc/90/92/16/558909216.db2.gz HKPCJHUZWBRBCS-UHFFFAOYSA-N 0 0 417.531 2.055 50 0 HEAARN Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC4(CC(=O)N4)CC3)cc2)cc1 ZINC000058215712 558912440 /nfs/dbraw/zinc/91/24/40/558912440.db2.gz IVZYVGGCFPSJIH-UHFFFAOYSA-N 0 0 413.499 2.291 50 0 HEAARN O=C(NCCCn1nc2n(c1=O)CCCC2)Nc1cccc(NC(=O)c2ccco2)c1 ZINC000058281139 558916425 /nfs/dbraw/zinc/91/64/25/558916425.db2.gz SDTJVPIBUIODRO-UHFFFAOYSA-N 0 0 424.461 2.438 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(C)c3C3CC3)CC2)c1 ZINC000058292761 558916858 /nfs/dbraw/zinc/91/68/58/558916858.db2.gz VDMWQGPIZJXEJS-UHFFFAOYSA-N 0 0 402.520 2.061 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(OC)c3OC)CC2)cc1 ZINC000019557120 558919394 /nfs/dbraw/zinc/91/93/94/558919394.db2.gz QFUXLSJXECEKLQ-UHFFFAOYSA-N 0 0 406.504 2.219 50 0 HEAARN CCOc1ccc(CNC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1OC ZINC000033260457 558926301 /nfs/dbraw/zinc/92/63/01/558926301.db2.gz JEYUQEOYJNGOSG-UHFFFAOYSA-N 0 0 410.478 2.064 50 0 HEAARN CC(C)Oc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1 ZINC000072117477 558927599 /nfs/dbraw/zinc/92/75/99/558927599.db2.gz FPBGTFAMTGCNIE-UHFFFAOYSA-N 0 0 411.568 2.041 50 0 HEAARN CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cc[nH]n4)o3)CC2)cc1 ZINC000033262012 558930506 /nfs/dbraw/zinc/93/05/06/558930506.db2.gz MKEPWTFTGNRYQT-UHFFFAOYSA-N 0 0 400.460 2.383 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2ccc(-c3cc[nH]n3)o2)CC1)N1CCCCCC1 ZINC000033262057 558930637 /nfs/dbraw/zinc/93/06/37/558930637.db2.gz VLPHEZFAVAOCAW-UHFFFAOYSA-N 0 0 406.508 2.473 50 0 HEAARN CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)N(C)C)CC2)cc1 ZINC000059759792 558938861 /nfs/dbraw/zinc/93/88/61/558938861.db2.gz AIIIMFIPNBYYME-AWEZNQCLSA-N 0 0 410.540 2.096 50 0 HEAARN CCCNC(=O)Cn1nc(C)c2nn(-c3cccc(F)c3)c(-n3cccc3)c2c1=O ZINC000033058112 558942156 /nfs/dbraw/zinc/94/21/56/558942156.db2.gz SDXCNAOGWYHGBS-UHFFFAOYSA-N 0 0 408.437 2.347 50 0 HEAARN COc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000019594987 558945820 /nfs/dbraw/zinc/94/58/20/558945820.db2.gz SAVFBNMIYPTBHM-UHFFFAOYSA-N 0 0 406.504 2.219 50 0 HEAARN CNS(=O)(=O)c1cc(-c2cc(C(=O)NCc3ccc(C)cc3)[nH]n2)ccc1OC ZINC000021806242 558951921 /nfs/dbraw/zinc/95/19/21/558951921.db2.gz COQHYCLMUATZEU-UHFFFAOYSA-N 0 0 414.487 2.232 50 0 HEAARN CCn1c(SCCC(=O)Nc2ccc(C)cc2C)nc2c1n(C)c(=O)n(C)c2=O ZINC000064762118 558965317 /nfs/dbraw/zinc/96/53/17/558965317.db2.gz XXTJYLFNERWANN-UHFFFAOYSA-N 0 0 415.519 2.191 50 0 HEAARN O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2cc(-n3cccn3)ncn2)CC1 ZINC000065362056 558972816 /nfs/dbraw/zinc/97/28/16/558972816.db2.gz IUFGRJIWTIHVJI-UHFFFAOYSA-N 0 0 420.498 2.326 50 0 HEAARN COc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCOCC2)nn1 ZINC000065362462 558973231 /nfs/dbraw/zinc/97/32/31/558973231.db2.gz CUHDBGPFDPVIBN-MRXNPFEDSA-N 0 0 420.473 2.290 50 0 HEAARN 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ZINC000020723692 568640569 /nfs/dbraw/zinc/64/05/69/568640569.db2.gz ZVIGDHZPRGPKSI-UHFFFAOYSA-N 0 0 420.531 2.155 50 0 HEAARN CNC(=O)C[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000225488731 568642284 /nfs/dbraw/zinc/64/22/84/568642284.db2.gz AUPMPZKHXGQUSD-SUMWQHHRSA-N 0 0 423.922 2.000 50 0 HEAARN CCOc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020767168 568643262 /nfs/dbraw/zinc/64/32/62/568643262.db2.gz ZWLGZXGDVQITBX-UHFFFAOYSA-N 0 0 414.481 2.419 50 0 HEAARN O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2F)CC1)Nc1ccccc1F ZINC000020767039 568643321 /nfs/dbraw/zinc/64/33/21/568643321.db2.gz CAFBDHMKOAVXSA-UHFFFAOYSA-N 0 0 406.408 2.299 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](CC)n2nc(C)n3c4ccoc4cc3c2=O)C1 ZINC000020866636 568646673 /nfs/dbraw/zinc/64/66/73/568646673.db2.gz WWNHNHABEMHJCO-HUUCEWRRSA-N 0 0 414.462 2.303 50 0 HEAARN Cc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCC2)cc1C ZINC000020927892 568651528 /nfs/dbraw/zinc/65/15/28/568651528.db2.gz 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CCn1c(-c2ccncc2)nnc1S(=O)(=O)[C@H](C)C(=O)N[C@H]1CCCC[C@@H]1C ZINC000225684248 568664140 /nfs/dbraw/zinc/66/41/40/568664140.db2.gz RETPCJTXRDXEGH-LZWOXQAQSA-N 0 0 405.524 2.217 50 0 HEAARN CCn1c(-c2ccncc2)nnc1S(=O)(=O)CC(=O)NC1CCCCCCC1 ZINC000225684155 568664202 /nfs/dbraw/zinc/66/42/02/568664202.db2.gz HDMQONOQZMJJTG-UHFFFAOYSA-N 0 0 405.524 2.363 50 0 HEAARN COc1cc(C2=NN(C(C)=O)[C@H](Cn3nnc4ccccc43)O2)cc(OC)c1OC ZINC000021093052 568664454 /nfs/dbraw/zinc/66/44/54/568664454.db2.gz IKZASKLWUARCLZ-SFHVURJKSA-N 0 0 411.418 2.024 50 0 HEAARN CCOC(=O)CCNC(=O)N1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 ZINC000021104076 568666787 /nfs/dbraw/zinc/66/67/87/568666787.db2.gz VGXPKCDRXIOCHJ-UHFFFAOYSA-N 0 0 413.453 2.411 50 0 HEAARN O=S(=O)(CCN1CCN(Cc2ccc(Br)cn2)CC1)c1ccccc1 ZINC000095960371 568669849 /nfs/dbraw/zinc/66/98/49/568669849.db2.gz XYOFHAMEUXKYNI-UHFFFAOYSA-N 0 0 424.364 2.436 50 0 HEAARN C[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C[C@H]1C ZINC000095972917 568671713 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407.469 2.333 50 0 HEAARN COc1cccc(CNC(=O)COc2cc(C)nc(N3CCCCC3)n2)c1OC ZINC000021360391 568689891 /nfs/dbraw/zinc/68/98/91/568689891.db2.gz RXXAZQXRUIYKIG-UHFFFAOYSA-N 0 0 400.479 2.488 50 0 HEAARN CC(C)S(=O)(=O)c1ccc(CC(=O)NCCn2ccc(-c3ccccn3)n2)cc1 ZINC000096098908 568689926 /nfs/dbraw/zinc/68/99/26/568689926.db2.gz PJQYWJGFZSZLBI-UHFFFAOYSA-N 0 0 412.515 2.486 50 0 HEAARN Cc1cc(OCC(=O)NCc2ccco2)nc(N2CCN(c3ccccc3)CC2)n1 ZINC000021361001 568690089 /nfs/dbraw/zinc/69/00/89/568690089.db2.gz ZUGQDDJYYUJACV-UHFFFAOYSA-N 0 0 407.474 2.400 50 0 HEAARN COc1ccc(-c2nn(CCCC(=O)N3C[C@H](C)O[C@@H](C)C3)c(=O)cc2OC)cc1 ZINC000096100922 568691012 /nfs/dbraw/zinc/69/10/12/568691012.db2.gz DADGIAIUOXBWNX-HOTGVXAUSA-N 0 0 415.490 2.344 50 0 HEAARN NS(=O)(=O)c1ccc(CNC(=O)Cc2cnc(-c3ccccc3F)s2)cc1 ZINC000012390448 568694649 /nfs/dbraw/zinc/69/46/49/568694649.db2.gz LIBZHYKDOBXDDP-UHFFFAOYSA-N 0 0 405.476 2.456 50 0 HEAARN NS(=O)(=O)c1ccc(CCNC(=O)C2=C(c3ccccc3)SCCO2)cc1 ZINC000012390501 568694960 /nfs/dbraw/zinc/69/49/60/568694960.db2.gz NMSHNBDMELFCQO-UHFFFAOYSA-N 0 0 404.513 2.125 50 0 HEAARN COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3ccccc3)CC1)C=C2 ZINC000096115887 568695659 /nfs/dbraw/zinc/69/56/59/568695659.db2.gz ISHDCSJUJIHUOH-UHFFFAOYSA-N 0 0 421.497 2.408 50 0 biogenic HEAARN COc1cc2ncn(CC(=O)N3CCc4c5ccccc5[nH]c4C3)c(=O)c2cc1OC ZINC000096116515 568695983 /nfs/dbraw/zinc/69/59/83/568695983.db2.gz CQZFVRSZLDOQOX-UHFFFAOYSA-N 0 0 418.453 2.480 50 0 biogenic HEAARN COc1cc2cc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)n(C)c2cc1OC ZINC000096117821 568697325 /nfs/dbraw/zinc/69/73/25/568697325.db2.gz ILSBTMSSCKSTFA-UHFFFAOYSA-N 0 0 409.368 2.462 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)NCCn1nc(-c2ccccn2)c2c1CCCC2 ZINC000096121515 568699804 /nfs/dbraw/zinc/69/98/04/568699804.db2.gz ASJFEVQSDOTMLU-UHFFFAOYSA-N 0 0 401.492 2.407 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(C)cs3)CC2)cc1 ZINC000021481968 568703876 /nfs/dbraw/zinc/70/38/76/568703876.db2.gz VFNBAACIFMWVLN-UHFFFAOYSA-N 0 0 409.533 2.177 50 0 HEAARN CCNC(=O)N1C[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H](C(=O)N2CCCCC2)C1 ZINC000096211432 568704666 /nfs/dbraw/zinc/70/46/66/568704666.db2.gz FHNFEXMYXUVEOR-DLBZAZTESA-N 0 0 419.522 2.470 50 0 HEAARN COc1ccc2c(ccn2CCNC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)c1 ZINC000096222669 568705780 /nfs/dbraw/zinc/70/57/80/568705780.db2.gz RGEWARIPVHFIPN-IBGZPJMESA-N 0 0 420.469 2.277 50 0 biogenic HEAARN O=C(C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NCCCc1nc2ccccc2[nH]1 ZINC000096231610 568707203 /nfs/dbraw/zinc/70/72/03/568707203.db2.gz XRIZJPJSKSBYTC-SFHVURJKSA-N 0 0 405.458 2.122 50 0 HEAARN COCc1nnc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)s1 ZINC000096231661 568707505 /nfs/dbraw/zinc/70/75/05/568707505.db2.gz KHWUJLOXMCUSCK-LBPRGKRZSA-N 0 0 423.882 2.177 50 0 HEAARN COCCn1cnc2ccc(NC(=O)c3cnc4c(F)cccc4c3O)cc2c1=O ZINC000096232526 568708269 /nfs/dbraw/zinc/70/82/69/568708269.db2.gz YXPIEBICJVNVCG-UHFFFAOYSA-N 0 0 408.389 2.276 50 0 HEAARN CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C)cc3)CC2)c1C ZINC000096236037 568708477 /nfs/dbraw/zinc/70/84/77/568708477.db2.gz GWKVEHGMDIVHHZ-ZHACJKMWSA-N 0 0 416.547 2.375 50 0 HEAARN CCCN1C(=O)c2cc(C(=O)NCCC(C)C)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021531036 568710884 /nfs/dbraw/zinc/71/08/84/568710884.db2.gz FZWDJLKVYZLNKB-QFIPXVFZSA-N 0 0 417.554 2.342 50 0 HEAARN C[C@H]1CCCN(c2nn3c(ncc(C(=O)NCc4cccc(F)c4)c3=O)s2)C1 ZINC000021537773 568712653 /nfs/dbraw/zinc/71/26/53/568712653.db2.gz KSAWWHZYKUCXFW-LBPRGKRZSA-N 0 0 401.467 2.456 50 0 HEAARN C[C@@H]1CCCN(c2nn3c(ncc(C(=O)NCCc4cccs4)c3=O)s2)C1 ZINC000021537740 568712670 /nfs/dbraw/zinc/71/26/70/568712670.db2.gz YIGTZYLRESWMOF-GFCCVEGCSA-N 0 0 403.533 2.421 50 0 HEAARN COCCNC(=O)[C@H]1CN(C(=O)C2CCCC2)C[C@H]1c1ccc(OC)cc1OC ZINC000096279897 568717830 /nfs/dbraw/zinc/71/78/30/568717830.db2.gz APHNCZRSVKBZIQ-OALUTQOASA-N 0 0 404.507 2.199 50 0 HEAARN COc1ccc(CC(=O)N[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)cc1OC ZINC000005221711 568718189 /nfs/dbraw/zinc/71/81/89/568718189.db2.gz YTHNXZCVSJBFFR-OAHLLOKOSA-N 0 0 414.458 2.185 50 0 HEAARN CC[C@@H]1CCCCN1C(=O)Cn1c(=O)c2cccnc2n(-c2ccccc2OC)c1=O ZINC000012419149 568718966 /nfs/dbraw/zinc/71/89/66/568718966.db2.gz ZNZKTLDEQUMKAW-MRXNPFEDSA-N 0 0 422.485 2.347 50 0 HEAARN COc1ccc(CN2CCCN(CC(=O)Nc3cccc(C)c3)S2(=O)=O)cc1 ZINC000021629385 568724994 /nfs/dbraw/zinc/72/49/94/568724994.db2.gz LLKZJMPSLIDKNQ-UHFFFAOYSA-N 0 0 403.504 2.395 50 0 HEAARN CCOc1ccc(NC(=O)N2CCN(c3nc4cccnc4n(C)c3=O)CC2)cc1 ZINC000096321690 568729282 /nfs/dbraw/zinc/72/92/82/568729282.db2.gz SQTOIGHZUCSRNH-UHFFFAOYSA-N 0 0 408.462 2.081 50 0 HEAARN CC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccccc2NC2CCCCC2)CC1 ZINC000239807479 568729977 /nfs/dbraw/zinc/72/99/77/568729977.db2.gz CSGXLCQUWUUBJN-UHFFFAOYSA-N 0 0 400.523 2.240 50 0 HEAARN CCc1ccc(C(=O)N2CCN(C(=O)CN3CCc4ccccc4C3=O)CC2)cc1 ZINC000241846670 568731745 /nfs/dbraw/zinc/73/17/45/568731745.db2.gz SMRWVQBMPDDJNG-UHFFFAOYSA-N 0 0 405.498 2.232 50 0 HEAARN O=C(NCc1cccnc1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000096343952 568737083 /nfs/dbraw/zinc/73/70/83/568737083.db2.gz OXYANONLRVSSMG-GFCCVEGCSA-N 0 0 414.263 2.390 50 0 HEAARN COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3n[nH]c4cccc(F)c43)C2)cc1OC ZINC000096345398 568737479 /nfs/dbraw/zinc/73/74/79/568737479.db2.gz IMUISRSKTGDZAH-ZDUSSCGKSA-N 0 0 412.421 2.389 50 0 HEAARN CC(=O)Nc1ccc(C(=O)NCCNS(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000021682208 568738265 /nfs/dbraw/zinc/73/82/65/568738265.db2.gz SAMKMKGBPPDORQ-UHFFFAOYSA-N 0 0 403.504 2.279 50 0 HEAARN CCn1ccc(C(=O)N2CCN(c3ccc(=O)n(-c4ccc(Cl)cc4)n3)CC2)n1 ZINC000096358588 568738764 /nfs/dbraw/zinc/73/87/64/568738764.db2.gz MVLRLRMHMGPKFJ-UHFFFAOYSA-N 0 0 412.881 2.065 50 0 HEAARN NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000025050973 568739809 /nfs/dbraw/zinc/73/98/09/568739809.db2.gz VWWHXBAIUQBKBC-QGZVFWFLSA-N 0 0 402.472 2.473 50 0 HEAARN O=C(CCc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)no1)N1CCCCC1 ZINC000021702783 568742003 /nfs/dbraw/zinc/74/20/03/568742003.db2.gz FRHYWLIUWCZHKZ-UHFFFAOYSA-N 0 0 418.519 2.466 50 0 HEAARN Cc1nc(N2CCC(NC(=O)c3cnn4c3OCCC4)CC2)cc(C(F)(F)F)n1 ZINC000585149481 568742836 /nfs/dbraw/zinc/74/28/36/568742836.db2.gz XGBQFVGMIMIXQT-UHFFFAOYSA-N 0 0 410.400 2.182 50 0 HEAARN Cc1cc(C)n2nc(C(=O)Nc3c4ccccc4oc3C(=O)N3CCOCC3)nc2n1 ZINC000018948180 568744004 /nfs/dbraw/zinc/74/40/04/568744004.db2.gz CSWNEDPEEHCPSO-UHFFFAOYSA-N 0 0 420.429 2.212 50 0 HEAARN O=C(Nc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1nsc2ccccc21 ZINC000021714473 568748722 /nfs/dbraw/zinc/74/87/22/568748722.db2.gz IHOQRROHYAKYIQ-CQSZACIVSA-N 0 0 415.496 2.466 50 0 HEAARN O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(F)cc1F ZINC000015047805 568748789 /nfs/dbraw/zinc/74/87/89/568748789.db2.gz BBWOJXGRBUNDJP-LJQANCHMSA-N 0 0 417.412 2.030 50 0 HEAARN O=S(=O)(NCc1ccc(CN2CCOCC2)cc1)c1cccc2nsnc21 ZINC000019078982 568751970 /nfs/dbraw/zinc/75/19/70/568751970.db2.gz KZIWBMQWHXOKNT-UHFFFAOYSA-N 0 0 404.517 2.002 50 0 HEAARN CCCNC(=O)NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000021762900 568752345 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HEAARN COC(=O)c1cc(S(=O)(=O)NCCC(=O)Nc2ccc(C)cc2Cl)cn1C ZINC000021882212 568757663 /nfs/dbraw/zinc/75/76/63/568757663.db2.gz ZPYTZNKHIQLYFE-UHFFFAOYSA-N 0 0 413.883 2.081 50 0 HEAARN Cc1nc(-c2cccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)c2)no1 ZINC000021884962 568758256 /nfs/dbraw/zinc/75/82/56/568758256.db2.gz ZXLHHMDWPDUXRV-MRXNPFEDSA-N 0 0 420.425 2.443 50 0 HEAARN CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccc(C)cc1C ZINC000021887699 568758765 /nfs/dbraw/zinc/75/87/65/568758765.db2.gz RZMFLFPYQKKTRP-UHFFFAOYSA-N 0 0 406.504 2.300 50 0 biogenic HEAARN Cc1ccc(-n2ccnc(NCCc3ccc(S(N)(=O)=O)cc3)c2=O)cc1Cl ZINC000021894537 568760040 /nfs/dbraw/zinc/76/00/40/568760040.db2.gz KNBPVMHFLXIRNG-UHFFFAOYSA-N 0 0 418.906 2.496 50 0 HEAARN CCCN1C(=O)c2c(C(=O)NCCC(C)C)ncn2C[C@]1(C)C(=O)NCCC(C)C ZINC000021919175 568760443 /nfs/dbraw/zinc/76/04/43/568760443.db2.gz ONOUWXPURHUDFY-JOCHJYFZSA-N 0 0 419.570 2.446 50 0 HEAARN Cc1ccccc1CNC(=O)CNC(=O)[C@@]1(C)Cn2c(cc3ccccc32)C(=O)N1C ZINC000021919688 568760585 /nfs/dbraw/zinc/76/05/85/568760585.db2.gz YNCZBFYVWPDFCR-XMMPIXPASA-N 0 0 418.497 2.227 50 0 HEAARN CCN1C(=O)c2cc3ccccc3n2C[C@]1(C)C(=O)NCC(=O)NCc1ccc(C)o1 ZINC000021919933 568760616 /nfs/dbraw/zinc/76/06/16/568760616.db2.gz GVXXXFJEQPOJPF-HSZRJFAPSA-N 0 0 422.485 2.210 50 0 HEAARN COc1ccc(NC(=O)CN2CCCN(Cc3cccc(OC)c3)S2(=O)=O)cc1 ZINC000021921876 568760799 /nfs/dbraw/zinc/76/07/99/568760799.db2.gz VEJMTSSNTQZLHQ-UHFFFAOYSA-N 0 0 419.503 2.095 50 0 HEAARN Cc1ccccc1CN1CCCN(CC(=O)Nc2ccc3c(c2)OCO3)S1(=O)=O ZINC000021923411 568760980 /nfs/dbraw/zinc/76/09/80/568760980.db2.gz WMAKOHUEXAWEFR-UHFFFAOYSA-N 0 0 417.487 2.115 50 0 HEAARN O=C(CN1C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCCCC1 ZINC000021928201 568761640 /nfs/dbraw/zinc/76/16/40/568761640.db2.gz KTZYKRKYXJNGGQ-UHFFFAOYSA-N 0 0 419.547 2.153 50 0 HEAARN CN(c1ccc(OCC(=O)Nc2cnn(C)c2)cc1)S(=O)(=O)c1cccs1 ZINC000025307037 568762540 /nfs/dbraw/zinc/76/25/40/568762540.db2.gz KVVVYSNWHRXBHH-UHFFFAOYSA-N 0 0 406.489 2.324 50 0 HEAARN O=C(/C=C\C1=Cc2cc(Cl)ccc2OC1)N1CCN(CC(=O)NC2CC2)CC1 ZINC000096925183 568765292 /nfs/dbraw/zinc/76/52/92/568765292.db2.gz IWUJEZWUVQONIL-BHQIHCQQSA-N 0 0 401.894 2.095 50 0 HEAARN CSc1nc2c(c(=O)[nH]1)C(c1cnn(C)c1C)c1c(=O)[nH]c(SC)nc1N2 ZINC000670416046 568766356 /nfs/dbraw/zinc/76/63/56/568766356.db2.gz BVWQXFCBRGHVLG-UHFFFAOYSA-N 0 0 403.493 2.401 50 0 HEAARN C/C=C/C(=O)N1CCN(c2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc2OC)CC1 ZINC000022340138 568766702 /nfs/dbraw/zinc/76/67/02/568766702.db2.gz DZUXRCUHSIPXIB-UKINESCASA-N 0 0 421.563 2.341 50 0 HEAARN O=S(=O)(NCc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCCCO2 ZINC000022358642 568766809 /nfs/dbraw/zinc/76/68/09/568766809.db2.gz BNQQCQSSRHRLDP-UHFFFAOYSA-N 0 0 418.515 2.159 50 0 HEAARN CN1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccccc2C(F)(F)F)CC(=O)N3)CC1 ZINC000670416079 568767143 /nfs/dbraw/zinc/76/71/43/568767143.db2.gz HWSJIRKWTWYZRN-LBPRGKRZSA-N 0 0 407.396 2.427 50 0 HEAARN CCCCc1noc(CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)n1 ZINC000025454900 568769929 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2.167 50 0 HEAARN O=C1N[C@](NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1Cc1ccccc1 ZINC000002504109 568777472 /nfs/dbraw/zinc/77/74/72/568777472.db2.gz IWAZHSCCNMZPPE-MRXNPFEDSA-N 0 0 413.377 2.180 50 0 HEAARN NC(=O)COc1ccc(S(=O)(=O)NCc2cncc(-c3cccs3)c2)cc1 ZINC000225669550 568778502 /nfs/dbraw/zinc/77/85/02/568778502.db2.gz LZWUZXCNARCVRM-UHFFFAOYSA-N 0 0 403.485 2.153 50 0 HEAARN Cc1nc2ccc(C(=O)N3CCC(S(=O)(=O)c4nccn4C)CC3)cc2s1 ZINC000225676435 568778647 /nfs/dbraw/zinc/77/86/47/568778647.db2.gz WKZBGBQYINSGQQ-UHFFFAOYSA-N 0 0 404.517 2.417 50 0 HEAARN COC(=O)c1sccc1S(=O)(=O)NC[C@]1(O)CCCc2cc(OC)ccc21 ZINC000225712474 568779588 /nfs/dbraw/zinc/77/95/88/568779588.db2.gz XDWWAHKQUOFTFI-GOSISDBHSA-N 0 0 411.501 2.046 50 0 HEAARN O=C(CNC(=O)OCc1ccccc1)NC1CCN(c2ncnc3c2CCCC3)CC1 ZINC000225736281 568780458 /nfs/dbraw/zinc/78/04/58/568780458.db2.gz VDZJKQZVVHTXMI-UHFFFAOYSA-N 0 0 423.517 2.367 50 0 HEAARN O=C(Cn1cnc2ccccc21)N1CCC(n2c(=O)[nH]c3ccc(F)cc3c2=O)CC1 ZINC000225761161 568781145 /nfs/dbraw/zinc/78/11/45/568781145.db2.gz UJFLBTAOHHVGCZ-UHFFFAOYSA-N 0 0 421.432 2.042 50 0 HEAARN C[C@H](NC(=O)[C@H]1Oc2ccccc2O[C@@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000055829696 568784000 /nfs/dbraw/zinc/78/40/00/568784000.db2.gz RPECIVXBHLDMFX-KSMMKXTCSA-N 0 0 404.488 2.343 50 0 HEAARN COC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(O)c(I)c1 ZINC000028296256 568784023 /nfs/dbraw/zinc/78/40/23/568784023.db2.gz CAZVVFGQLGBUTA-GFCCVEGCSA-N 0 0 412.187 2.050 50 0 HEAARN NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 ZINC000002620299 568787447 /nfs/dbraw/zinc/78/74/47/568787447.db2.gz NLKPXXQOJWUVTL-UHFFFAOYSA-N 0 0 401.423 2.272 50 0 HEAARN O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000002620634 568787622 /nfs/dbraw/zinc/78/76/22/568787622.db2.gz LVHJXKAXFUAQFQ-UHFFFAOYSA-N 0 0 411.399 2.366 50 0 HEAARN COc1cc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc(OC)c1 ZINC000002624000 568788689 /nfs/dbraw/zinc/78/86/89/568788689.db2.gz WBCIPPUXHNCASY-QFIPXVFZSA-N 0 0 409.442 2.426 50 0 HEAARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(Cl)cn1 ZINC000002630129 568790414 /nfs/dbraw/zinc/79/04/14/568790414.db2.gz REDKHKTYJYPIHG-UHFFFAOYSA-N 0 0 423.878 2.315 50 0 HEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(OC)c(OC)c1 ZINC000002647408 568795292 /nfs/dbraw/zinc/79/52/92/568795292.db2.gz DVMKOUOHKKLIRR-KRWDZBQOSA-N 0 0 404.488 2.419 50 0 HEAARN O=C(CSc1ncnc2sc3c(c21)CCC3)NCCN1C(=O)CSC1=O ZINC000002653552 568797213 /nfs/dbraw/zinc/79/72/13/568797213.db2.gz WDXAPCAWTMMJDP-UHFFFAOYSA-N 0 0 408.530 2.084 50 0 HEAARN Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc(C)c1C ZINC000002661125 568799130 /nfs/dbraw/zinc/79/91/30/568799130.db2.gz SDYSKUTXXHSUSS-UHFFFAOYSA-N 0 0 420.560 2.027 50 0 HEAARN C[C@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)Nc1ccc2c(c1)CCC2 ZINC000002664275 568799823 /nfs/dbraw/zinc/79/98/23/568799823.db2.gz BTFVEOCLUPZEGQ-NSHDSACASA-N 0 0 402.501 2.486 50 0 HEAARN NS(=O)(=O)c1ccc(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccccc2)cc1 ZINC000002682748 568800753 /nfs/dbraw/zinc/80/07/53/568800753.db2.gz WJLBTZBYMAHIBJ-SFHVURJKSA-N 0 0 415.496 2.446 50 0 HEAARN CC[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)o1)N(C)C ZINC000002726057 568803929 /nfs/dbraw/zinc/80/39/29/568803929.db2.gz PNAQEGTXHKUCQG-JTQLQIEISA-N 0 0 409.537 2.462 50 0 HEAARN CC[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)o1)N(C)C ZINC000002726058 568803946 /nfs/dbraw/zinc/80/39/46/568803946.db2.gz PNAQEGTXHKUCQG-SNVBAGLBSA-N 0 0 409.537 2.462 50 0 HEAARN COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCCN2[C@]32C(=O)Nc3ccc(F)cc32)c1 ZINC000230049393 568804338 /nfs/dbraw/zinc/80/43/38/568804338.db2.gz YGCDOUMFPHRBGL-YWNPBTLJSA-N 0 0 421.428 2.266 50 0 HEAARN COc1ccc(C2(CNC(=O)Cn3ncc4ccccc4c3=O)CCOCC2)cc1 ZINC000056452361 568806966 /nfs/dbraw/zinc/80/69/66/568806966.db2.gz OUXLBQSNEALTEB-UHFFFAOYSA-N 0 0 407.470 2.270 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@H]1c1ccccc1 ZINC000002787680 568808953 /nfs/dbraw/zinc/80/89/53/568808953.db2.gz BMWFTIAKJHWPLY-UMEYKSNOSA-N 0 0 422.510 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Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1C ZINC000003408709 568897701 /nfs/dbraw/zinc/89/77/01/568897701.db2.gz GWGMVPDYMRPTHY-UHFFFAOYSA-N 0 0 415.515 2.442 50 0 HEAARN C[C@@H](NC(=O)NCc1ccc(C(=O)NCC(N)=O)cc1)c1ccc(OC(F)F)cc1 ZINC000058198345 568899136 /nfs/dbraw/zinc/89/91/36/568899136.db2.gz HZXIUZKYGBIQBB-GFCCVEGCSA-N 0 0 420.416 2.064 50 0 HEAARN NC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1 ZINC000003450601 568905512 /nfs/dbraw/zinc/90/55/12/568905512.db2.gz MAJQTJYFGQPTTE-UHFFFAOYSA-N 0 0 417.219 2.305 50 0 HEAARN CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N3C[C@@H](C)O[C@H](C)C3)cc2C1=O ZINC000003471747 568907831 /nfs/dbraw/zinc/90/78/31/568907831.db2.gz MIWCQUVPZAHHGJ-HUUCEWRRSA-N 0 0 416.474 2.121 50 0 HEAARN NS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)ccc1Cl ZINC000003498053 568909802 /nfs/dbraw/zinc/90/98/02/568909802.db2.gz KGDQTZFDJQSDRO-INIZCTEOSA-N 0 0 422.890 2.338 50 0 HEAARN Cc1ccc(CNC(=O)Cn2ccn3nc(-c4ccc(F)cc4)c(CO)c3c2=O)cc1 ZINC000263615057 568909828 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C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCCC3)C2=O ZINC000031635899 568928894 /nfs/dbraw/zinc/92/88/94/568928894.db2.gz FKAZMDFIUSIDHG-PRWKNARSSA-N 0 0 418.519 2.165 50 0 HEAARN NC(=O)C1CCN(C(=O)[C@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@@H]23)CC1 ZINC000003960049 568930502 /nfs/dbraw/zinc/93/05/02/568930502.db2.gz HSCWIFFQRBLLEW-SFTDATJTSA-N 0 0 403.482 2.247 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(C(=O)NCCc2csc(-c3cccnc3)n2)cc1 ZINC000031773216 568930857 /nfs/dbraw/zinc/93/08/57/568930857.db2.gz ZLTHRCFXYFUZBE-UHFFFAOYSA-N 0 0 416.528 2.428 50 0 HEAARN COc1ccc(S(=O)(=O)N(C)[C@H]2CCCC[C@@H]2O)cc1C(=O)N1CCCCC1 ZINC000016649715 568935212 /nfs/dbraw/zinc/93/52/12/568935212.db2.gz BWPJWMNQDSVESY-ROUUACIJSA-N 0 0 410.536 2.245 50 0 HEAARN CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OC)c2N)cc1 ZINC000004035398 568935310 /nfs/dbraw/zinc/93/53/10/568935310.db2.gz XWXQXYFCUGHTIU-UHFFFAOYSA-N 0 0 410.434 2.159 50 0 HEAARN CC(C)Oc1ccc(-c2nc3s/c(=C4/c5ccccc5N(C)C4=O)c(=O)n3n2)cc1 ZINC000016730556 568937390 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HEAARN COc1cc2c(cc1F)ncnc2NCc1cccnc1N1CCC(C(N)=O)CC1 ZINC000170596364 569241923 /nfs/dbraw/zinc/24/19/23/569241923.db2.gz LGWZJMDWDSIHCH-UHFFFAOYSA-N 0 0 410.453 2.486 50 0 HEAARN CC(C)(C)c1nnsc1C(=O)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000170607934 569244669 /nfs/dbraw/zinc/24/46/69/569244669.db2.gz CPJMSRNJFPLJEP-UHFFFAOYSA-N 0 0 419.526 2.443 50 0 HEAARN CN(CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Cc1ccco1 ZINC000007523696 569245814 /nfs/dbraw/zinc/24/58/14/569245814.db2.gz AYKIYLPITNWPAX-UHFFFAOYSA-N 0 0 418.453 2.238 50 0 HEAARN O=C(CCCCN1CCOCC1)Nc1ccc(NC(=O)NC[C@H]2CCCO2)cc1 ZINC000170619857 569248232 /nfs/dbraw/zinc/24/82/32/569248232.db2.gz IKWFVDCDMPGLAC-LJQANCHMSA-N 0 0 404.511 2.428 50 0 HEAARN CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1cccc(-c2ccc3c(c2)OCCO3)n1 ZINC000170623168 569249652 /nfs/dbraw/zinc/24/96/52/569249652.db2.gz DRMYYEAWUBOWHW-INIZCTEOSA-N 0 0 417.487 2.272 50 0 HEAARN CCc1cc(=O)[nH]c(-c2ccc(N3Cc4c(OC)ccc(OC)c4[C@@H](O)C3)nc2)n1 ZINC000170623492 569249772 /nfs/dbraw/zinc/24/97/72/569249772.db2.gz GFCOVBRHMVZTJA-INIZCTEOSA-N 0 0 408.458 2.465 50 0 HEAARN Cc1cc(C)nc(N2CCC[C@H](C(=O)NCCS(=O)(=O)c3ccc(F)cc3)C2)n1 ZINC000170625151 569249982 /nfs/dbraw/zinc/24/99/82/569249982.db2.gz ALTSMGSYORHSKU-INIZCTEOSA-N 0 0 420.510 2.039 50 0 HEAARN O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000071287554 569252367 /nfs/dbraw/zinc/25/23/67/569252367.db2.gz SRDMUZAKJPSCAJ-UHFFFAOYSA-N 0 0 405.882 2.219 50 0 HEAARN COc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 ZINC000010024566 569252825 /nfs/dbraw/zinc/25/28/25/569252825.db2.gz KWQWVULFTCWFEC-NSHDSACASA-N 0 0 422.528 2.393 50 0 HEAARN O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCC[C@@H]1c1nc2ccccc2s1 ZINC000010219388 569253766 /nfs/dbraw/zinc/25/37/66/569253766.db2.gz UOLCLCNGEPJFCB-OAHLLOKOSA-N 0 0 414.512 2.457 50 0 HEAARN CS(=O)(=O)N1CCN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1 ZINC000013323836 569254908 /nfs/dbraw/zinc/25/49/08/569254908.db2.gz MCCBMANVQLIBSY-UHFFFAOYSA-N 0 0 400.715 2.163 50 0 HEAARN COCCNC(=O)Cc1ccc(NC(=O)c2ccc(OC)c(OC)c2OC)cc1 ZINC000013717137 569257533 /nfs/dbraw/zinc/25/75/33/569257533.db2.gz UWCXLXDKLMWSTH-UHFFFAOYSA-N 0 0 402.447 2.270 50 0 HEAARN COc1ccc(-c2cc(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)cn2)cc1 ZINC000013807135 569257923 /nfs/dbraw/zinc/25/79/23/569257923.db2.gz SBNUTZJDCKZKTF-UHFFFAOYSA-N 0 0 404.470 2.268 50 0 HEAARN CCc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(C5CC5)n4n3)CC2)s1 ZINC000013848587 569258120 /nfs/dbraw/zinc/25/81/20/569258120.db2.gz FHGPWVQZIYOGGP-UHFFFAOYSA-N 0 0 418.548 2.137 50 0 HEAARN Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000014237215 569258999 /nfs/dbraw/zinc/25/89/99/569258999.db2.gz UWSOEVRXXBZHQK-NSHDSACASA-N 0 0 418.302 2.211 50 0 HEAARN CN(C(=O)c1cnc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000014583850 569260481 /nfs/dbraw/zinc/26/04/81/569260481.db2.gz JNWYQXOELQBXCL-UHFFFAOYSA-N 0 0 420.256 2.146 50 0 HEAARN Cc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000089636875 569261463 /nfs/dbraw/zinc/26/14/63/569261463.db2.gz HRINQQPEAPLZAQ-MRXNPFEDSA-N 0 0 406.479 2.435 50 0 HEAARN O=C(NCC(=O)N1CCO[C@@H](c2ccccc2)C1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000016847400 569265154 /nfs/dbraw/zinc/26/51/54/569265154.db2.gz GTWQRMVMVLZCSS-QGZVFWFLSA-N 0 0 419.840 2.134 50 0 HEAARN CCOC(=O)c1sc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)nc1-c1ccccc1 ZINC000016847812 569265415 /nfs/dbraw/zinc/26/54/15/569265415.db2.gz UGWNFAOEFOICNJ-ZDUSSCGKSA-N 0 0 423.516 2.349 50 0 HEAARN Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1C ZINC000007575832 569266856 /nfs/dbraw/zinc/26/68/56/569266856.db2.gz SATRZNXBNXDFCG-GBXCKJPGSA-N 0 0 421.497 2.394 50 0 HEAARN CC(C)c1nccc(C2CCN(C(=O)CCCN3C(=O)NC(C)(C)C3=O)CC2)n1 ZINC000089893773 569267930 /nfs/dbraw/zinc/26/79/30/569267930.db2.gz KGZUJNVNDNMYIO-UHFFFAOYSA-N 0 0 401.511 2.417 50 0 HEAARN O=S(=O)(c1cccc(CSc2nnc(NC3CC3)s2)c1)N1CCOCC1 ZINC000007577661 569268058 /nfs/dbraw/zinc/26/80/58/569268058.db2.gz QRBAAERCKRGBOU-UHFFFAOYSA-N 0 0 412.562 2.426 50 0 HEAARN Cc1nn(-c2nc(C)c(C)c(=O)[nH]2)c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2 ZINC000016980764 569270244 /nfs/dbraw/zinc/27/02/44/569270244.db2.gz HSPVRGQFYBRNMA-UHFFFAOYSA-N 0 0 423.473 2.167 50 0 HEAARN CCOc1ccc(-n2c(=O)[nH]c([O-])c([C@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2=O)cc1 ZINC000017015141 569271762 /nfs/dbraw/zinc/27/17/62/569271762.db2.gz NXVINTHIBRDKNQ-HXUWFJFHSA-N 0 0 418.453 2.347 50 0 biogenic HEAARN CCCC1=C(C(=O)OCC)[C@]2(C(=O)N1)c1ccccc1OC(N)=C2C(=O)OC(C)C ZINC000001077973 569277195 /nfs/dbraw/zinc/27/71/95/569277195.db2.gz JZXOVVGWOURNMW-JOCHJYFZSA-N 0 0 414.458 2.186 50 0 HEAARN COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N32)c(OC)c1 ZINC000002096664 569281029 /nfs/dbraw/zinc/28/10/29/569281029.db2.gz LTOKCVCKJPYEAG-AVRDEDQJSA-N 0 0 405.454 2.500 50 0 biogenic HEAARN COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc(OCC(N)=O)cc2)c1C ZINC000007581502 569282092 /nfs/dbraw/zinc/28/20/92/569282092.db2.gz XSXVBKZBSIUJPT-AWEZNQCLSA-N 0 0 402.447 2.216 50 0 HEAARN CCOC(=O)C1CCN(c2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)CC1 ZINC000002111013 569283975 /nfs/dbraw/zinc/28/39/75/569283975.db2.gz VRFFTCJYPRIJKT-UHFFFAOYSA-N 0 0 413.474 2.263 50 0 biogenic HEAARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000002128756 569286294 /nfs/dbraw/zinc/28/62/94/569286294.db2.gz IFHNXCJJQQLXTE-INIZCTEOSA-N 0 0 416.430 2.396 50 0 biogenic HEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000252477079 569288549 /nfs/dbraw/zinc/28/85/49/569288549.db2.gz HVESMRVSHBWITQ-IBGZPJMESA-N 0 0 424.478 2.318 50 0 HEAARN C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](C(C)(C)C)C2)n1C[C@@H]1CCCCO1 ZINC000252479513 569288898 /nfs/dbraw/zinc/28/88/98/569288898.db2.gz BGRGKHFPSGMVHJ-XHSDSOJGSA-N 0 0 413.588 2.330 50 0 HEAARN O=C(NCCN1CCc2sccc2C1)NCCS(=O)(=O)Cc1ccccc1 ZINC000054686724 569293780 /nfs/dbraw/zinc/29/37/80/569293780.db2.gz IPOKBIIYVYQLJF-UHFFFAOYSA-N 0 0 407.561 2.020 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)cc1 ZINC000027340892 569293918 /nfs/dbraw/zinc/29/39/18/569293918.db2.gz GRSWZSPNBZDWNM-UHFFFAOYSA-N 0 0 422.551 2.430 50 0 HEAARN O=C(C[C@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)N1CCO[C@@H](c2ccccc2)C1 ZINC000252550190 569294117 /nfs/dbraw/zinc/29/41/17/569294117.db2.gz SEVJTKUILYBAGS-RTBURBONSA-N 0 0 411.433 2.441 50 0 HEAARN COc1ccc(CCN2C(=O)N[C@@](NC(=O)c3ccco3)(C(F)(F)F)C2=O)cc1 ZINC000002199398 569294769 /nfs/dbraw/zinc/29/47/69/569294769.db2.gz NRFUAYJAIOOSFS-QGZVFWFLSA-N 0 0 411.336 2.276 50 0 HEAARN COc1cccc(CN(C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1OC ZINC000007606074 569295158 /nfs/dbraw/zinc/29/51/58/569295158.db2.gz UCYBHJNPSPWEQA-UHFFFAOYSA-N 0 0 417.531 2.182 50 0 HEAARN O=C(Cc1c[nH]c2ccccc12)N1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1 ZINC000054723197 569298177 /nfs/dbraw/zinc/29/81/77/569298177.db2.gz MFXDAGFPXNSLOB-UHFFFAOYSA-N 0 0 407.499 2.353 50 0 HEAARN O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000007671574 569300207 /nfs/dbraw/zinc/30/02/07/569300207.db2.gz DEBBWTLERCBYFQ-UHFFFAOYSA-N 0 0 420.462 2.134 50 0 HEAARN CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C ZINC000007723167 569302725 /nfs/dbraw/zinc/30/27/25/569302725.db2.gz UNBRLNLTUCXBQD-UHFFFAOYSA-N 0 0 407.467 2.120 50 0 HEAARN CCN(C)C(=O)CN1C(=O)COc2ccc(C(=O)COc3cccc(OC)c3)cc21 ZINC000037519807 569302814 /nfs/dbraw/zinc/30/28/14/569302814.db2.gz OUOSLUVSGKCJIV-UHFFFAOYSA-N 0 0 412.442 2.161 50 0 HEAARN CCN1CCN(C(=O)c2ccccc2N2CCC(NC(=O)c3ccco3)CC2)CC1 ZINC000037525600 569303904 /nfs/dbraw/zinc/30/39/04/569303904.db2.gz XSTALTRQTABUIV-UHFFFAOYSA-N 0 0 410.518 2.456 50 0 HEAARN C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2 ZINC000007768627 569308079 /nfs/dbraw/zinc/30/80/79/569308079.db2.gz ZEEUOZDNIHTQQB-QFBILLFUSA-N 0 0 423.560 2.254 50 0 HEAARN NC(=O)NC(=O)[C@@H](Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1 ZINC000007781075 569309882 /nfs/dbraw/zinc/30/98/82/569309882.db2.gz DMWBAMGIPZCXCK-KRWDZBQOSA-N 0 0 411.487 2.481 50 0 HEAARN COC(=O)c1c2c(sc1NC(=O)CN1C(=O)N[C@@]3(CCCC[C@@H]3C)C1=O)CCC2 ZINC000007780905 569310058 /nfs/dbraw/zinc/31/00/58/569310058.db2.gz ACPQIQFPIFNXEM-PRWKNARSSA-N 0 0 419.503 2.463 50 0 HEAARN COC(=O)c1c2c(sc1NC(=O)CN1C(=O)N[C@]3(CCCC[C@H]3C)C1=O)CCC2 ZINC000007780898 569310104 /nfs/dbraw/zinc/31/01/04/569310104.db2.gz ACPQIQFPIFNXEM-GIPWTMENSA-N 0 0 419.503 2.463 50 0 HEAARN Cc1csc2nc(COC(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCN43)cc(=O)n12 ZINC000007813744 569312310 /nfs/dbraw/zinc/31/23/10/569312310.db2.gz XVDVYVCNUBWWRG-MRXNPFEDSA-N 0 0 410.455 2.342 50 0 HEAARN O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@@H]1Cc2ccccc2C(=O)O1 ZINC000007814691 569312567 /nfs/dbraw/zinc/31/25/67/569312567.db2.gz PEZTZLBZUWPXDV-INIZCTEOSA-N 0 0 410.451 2.460 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Oc3ccc(F)cc3)CC2)cc1 ZINC000007814262 569312697 /nfs/dbraw/zinc/31/26/97/569312697.db2.gz WVJJTTLKHVLWRO-OAHLLOKOSA-N 0 0 422.478 2.135 50 0 HEAARN COc1ccc(OC)c([C@@H]2c3c(C)nn(-c4ccccc4)c(=O)c3Nc3nnnn32)c1 ZINC000066087496 569314318 /nfs/dbraw/zinc/31/43/18/569314318.db2.gz QPSHCHJJJNPRJZ-LJQANCHMSA-N 0 0 417.429 2.239 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 ZINC000001510358 569322073 /nfs/dbraw/zinc/32/20/73/569322073.db2.gz DQCOPDNCUHELGM-UHFFFAOYSA-N 0 0 407.517 2.228 50 0 HEAARN COc1ccc(-n2nc3c(c2NC(=O)COc2ccccc2)CS(=O)(=O)C3)cc1 ZINC000003009432 569322778 /nfs/dbraw/zinc/32/27/78/569322778.db2.gz WUZDMLIXHIFWLR-UHFFFAOYSA-N 0 0 413.455 2.327 50 0 HEAARN CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 ZINC000002266668 569325797 /nfs/dbraw/zinc/32/57/97/569325797.db2.gz CXVOGHIYLRUHFP-UHFFFAOYSA-N 0 0 423.492 2.237 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000043757644 569358237 /nfs/dbraw/zinc/35/82/37/569358237.db2.gz BWCPGWRDUCWIIR-NHTGIDKFSA-N 0 0 406.519 2.432 50 0 HEAARN O=C(NCc1cccnc1N1CCOCC1)c1ccc(OCC2CCOCC2)nc1 ZINC000253403655 569365783 /nfs/dbraw/zinc/36/57/83/569365783.db2.gz QHHYBOVYAQTKMM-UHFFFAOYSA-N 0 0 412.490 2.049 50 0 HEAARN CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CC[C@H]3OCCO[C@H]3C2)cc1 ZINC000253406909 569366113 /nfs/dbraw/zinc/36/61/13/569366113.db2.gz VFYYDYDERGLSIH-QRQLOZEOSA-N 0 0 424.563 2.105 50 0 HEAARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cnc(C2OCCO2)s1 ZINC000253428963 569368633 /nfs/dbraw/zinc/36/86/33/569368633.db2.gz MDITVTUIJLCAQW-UHFFFAOYSA-N 0 0 405.476 2.420 50 0 HEAARN Cc1cc(C)nc(O[C@@H]2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)C2)n1 ZINC000253471817 569381193 /nfs/dbraw/zinc/38/11/93/569381193.db2.gz FVBMPOXGJWKKCW-CYBMUJFWSA-N 0 0 411.430 2.383 50 0 HEAARN Cc1noc(CCCNC(=O)C[C@@H]2NC(=O)N(c3cccc4ccccc43)C2=O)n1 ZINC000252483061 569387542 /nfs/dbraw/zinc/38/75/42/569387542.db2.gz DTMHDAFQMCEYCM-INIZCTEOSA-N 0 0 407.430 2.300 50 0 HEAARN COc1cn(CC(=O)NCCn2c3ccccc3nc2C(F)(F)F)c(C)cc1=O ZINC000253412422 569389060 /nfs/dbraw/zinc/38/90/60/569389060.db2.gz QYVCWHFLBSFSCB-UHFFFAOYSA-N 0 0 408.380 2.350 50 0 HEAARN COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2N)cc1 ZINC000002372209 569389145 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0 417.368 2.142 50 0 HEAARN O=C(Nc1ccc(O)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009135252 571229638 /nfs/dbraw/zinc/22/96/38/571229638.db2.gz BUXWYFUWLKPUCX-GFCCVEGCSA-N 0 0 418.500 2.436 50 0 HEAARN COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000009168888 571233432 /nfs/dbraw/zinc/23/34/32/571233432.db2.gz SJJBYKQDENJZMC-UHFFFAOYSA-N 0 0 424.906 2.300 50 0 HEAARN COC(=O)c1cc2c(cc1NC(=O)Cn1ncc3c4ccccc4[nH]c3c1=O)OCO2 ZINC000009211333 571237026 /nfs/dbraw/zinc/23/70/26/571237026.db2.gz HVDFGHGCCSYPRS-UHFFFAOYSA-N 0 0 420.381 2.032 50 0 HEAARN Cn1c2ncn(CCSc3ncc(C(F)(F)F)cc3Cl)c2c(=O)n(C)c1=O ZINC000009222190 571238459 /nfs/dbraw/zinc/23/84/59/571238459.db2.gz AJWPQFYZCSAIEQ-UHFFFAOYSA-N 0 0 419.816 2.293 50 0 HEAARN COc1ccc(NC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2N)cc1OC ZINC000009226825 571238967 /nfs/dbraw/zinc/23/89/67/571238967.db2.gz BYRLGVXVEKIGML-UHFFFAOYSA-N 0 0 424.461 2.385 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3)C2)cc1 ZINC000009302913 571246089 /nfs/dbraw/zinc/24/60/89/571246089.db2.gz CAAGIBIURSTXMN-GOSISDBHSA-N 0 0 415.515 2.362 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ncc(C)s3)C2)cc1 ZINC000009305635 571246684 /nfs/dbraw/zinc/24/66/84/571246684.db2.gz CBFIRYILGAVUJL-CQSZACIVSA-N 0 0 422.532 2.449 50 0 HEAARN COc1ccc(S(=O)(=O)Cc2nnnn2-c2ccc(Br)cc2)cc1 ZINC000009306466 571246792 /nfs/dbraw/zinc/24/67/92/571246792.db2.gz OFABTRNQUQPBPH-UHFFFAOYSA-N 0 0 409.265 2.407 50 0 HEAARN O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1c[nH]c(C(=O)N2CCCC2)c1 ZINC000009314792 571247228 /nfs/dbraw/zinc/24/72/28/571247228.db2.gz HPIMMDMBZCGBTH-HSZRJFAPSA-N 0 0 420.469 2.217 50 0 HEAARN CCCCn1c2ncn(CCOC)c2c(=O)n(Cc2cc(-c3ccco3)on2)c1=O ZINC000009337412 571249353 /nfs/dbraw/zinc/24/93/53/571249353.db2.gz FKFYRBBLNUSBPH-UHFFFAOYSA-N 0 0 413.434 2.103 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c([O-])[nH]c(=O)n(-c2ccccc2F)c1=O ZINC000009359818 571251457 /nfs/dbraw/zinc/25/14/57/571251457.db2.gz GELXPOOMVRUBOO-LJQANCHMSA-N 0 0 422.416 2.096 50 0 biogenic HEAARN Cc1cc(C)n2c(nnc2SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1 ZINC000009376417 571252750 /nfs/dbraw/zinc/25/27/50/571252750.db2.gz ZBTQHKNDBSEJRO-UHFFFAOYSA-N 0 0 424.408 2.005 50 0 HEAARN COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1 ZINC000009380905 571253632 /nfs/dbraw/zinc/25/36/32/571253632.db2.gz RVOBAJYMPZZARO-SFHVURJKSA-N 0 0 423.516 2.177 50 0 HEAARN COc1ccccc1N1CC[C@H](CNC(=O)[C@@H](C)Sc2nnnn2C2CC2)C1 ZINC000070005317 571253696 /nfs/dbraw/zinc/25/36/96/571253696.db2.gz SNDJVBZAGWYXLP-ZIAGYGMSSA-N 0 0 402.524 2.140 50 0 HEAARN COc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(C)(=O)=O ZINC000009382124 571253981 /nfs/dbraw/zinc/25/39/81/571253981.db2.gz CIMQCBMOIYFNBO-QGZVFWFLSA-N 0 0 423.516 2.177 50 0 HEAARN COc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(C)(=O)=O ZINC000009382232 571253987 /nfs/dbraw/zinc/25/39/87/571253987.db2.gz RAJFCPFAEHZZMW-QGZVFWFLSA-N 0 0 423.516 2.177 50 0 HEAARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O ZINC000009389319 571254297 /nfs/dbraw/zinc/25/42/97/571254297.db2.gz MFPITYPMMJXZMV-UHFFFAOYSA-N 0 0 409.446 2.161 50 0 HEAARN O=C(Cc1ccccc1)N[C@@]1(C(F)(F)F)NC(=O)N(CCc2ccccc2)C1=O ZINC000009420110 571256821 /nfs/dbraw/zinc/25/68/21/571256821.db2.gz XIDHTHPFGTYUOF-LJQANCHMSA-N 0 0 405.376 2.398 50 0 HEAARN CCOC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000009423764 571257591 /nfs/dbraw/zinc/25/75/91/571257591.db2.gz ICMXUVBGJQXXTL-CHWSQXEVSA-N 0 0 422.450 2.343 50 0 HEAARN CC[C@H](C)NS(=O)(=O)c1cccc(C(=O)NCc2ccc(C(=O)OC)cc2)c1 ZINC000009460123 571260457 /nfs/dbraw/zinc/26/04/57/571260457.db2.gz JFRQRYSBNBKHGB-AWEZNQCLSA-N 0 0 404.488 2.480 50 0 HEAARN Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)n1 ZINC000009468875 571261387 /nfs/dbraw/zinc/26/13/87/571261387.db2.gz JWHJWKAUKYUPNN-QFIPXVFZSA-N 0 0 415.457 2.399 50 0 HEAARN NC(=O)C1CCN(C(=O)COc2ccc3c(c2)OC2(CCCCC2)CC3=O)CC1 ZINC000009476883 571261618 /nfs/dbraw/zinc/26/16/18/571261618.db2.gz JHLXTEPJHUNNOD-UHFFFAOYSA-N 0 0 400.475 2.457 50 0 HEAARN COc1ccccc1NC(=O)CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000009483043 571262170 /nfs/dbraw/zinc/26/21/70/571262170.db2.gz KRDXIBAZNNLVCI-HNNXBMFYSA-N 0 0 411.414 2.468 50 0 HEAARN COCCNC(=O)CNC(=O)Cc1c(C)c2c3oc(C)c(C)c3c(C)cc2oc1=O ZINC000009485647 571262262 /nfs/dbraw/zinc/26/22/62/571262262.db2.gz RSNHGIDRRLEULR-UHFFFAOYSA-N 0 0 414.458 2.194 50 0 HEAARN COc1ccc([C@]2(C)NC(=O)N([C@H](C)C(=O)NCc3ccccc3)C2=O)cc1OC ZINC000009515102 571264807 /nfs/dbraw/zinc/26/48/07/571264807.db2.gz ADOCKBIMVPMKLS-PEBXRYMYSA-N 0 0 411.458 2.176 50 0 HEAARN O=C(NCc1ccc(F)cc1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000009529859 571266669 /nfs/dbraw/zinc/26/66/69/571266669.db2.gz GSTYQSOJBQKQQW-DLBZAZTESA-N 0 0 419.503 2.436 50 0 HEAARN CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCn1cnc2ccccc2c1=O ZINC000009584805 571271198 /nfs/dbraw/zinc/27/11/98/571271198.db2.gz UJRYLVDELVCTSI-UHFFFAOYSA-N 0 0 418.375 2.301 50 0 HEAARN COC(=O)[C@H](CCSC)NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC ZINC000070666349 571272193 /nfs/dbraw/zinc/27/21/93/571272193.db2.gz JRYJJDLCKHBXGW-HNNXBMFYSA-N 0 0 407.488 2.454 50 0 biogenic HEAARN Cc1ccc(CNC(=O)c2cn(C)c3c2[nH]c(=O)n(Cc2ccccc2)c3=O)cc1 ZINC000009659684 571276993 /nfs/dbraw/zinc/27/69/93/571276993.db2.gz UEMWMKSWRLRUJZ-UHFFFAOYSA-N 0 0 402.454 2.315 50 0 HEAARN O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccc2c(c1)OCO2 ZINC000009673970 571278834 /nfs/dbraw/zinc/27/88/34/571278834.db2.gz NGKMNAMQKNFPJL-UHFFFAOYSA-N 0 0 402.388 2.052 50 0 HEAARN O=C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCCC1 ZINC000009678419 571279081 /nfs/dbraw/zinc/27/90/81/571279081.db2.gz LMDQOELCBZBHGK-UHFFFAOYSA-N 0 0 421.906 2.493 50 0 HEAARN Cn1nc(CC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c2ccccc2c1=O ZINC000009710351 571281042 /nfs/dbraw/zinc/28/10/42/571281042.db2.gz DSZLCOFNEAYCGN-UHFFFAOYSA-N 0 0 401.430 2.103 50 0 HEAARN CSc1cccc(NC(=O)C(=O)NCC2CCN(C(=O)c3ccncc3)CC2)c1 ZINC000070893525 571281139 /nfs/dbraw/zinc/28/11/39/571281139.db2.gz QUFCTBKMCWUPES-UHFFFAOYSA-N 0 0 412.515 2.411 50 0 HEAARN COc1ccc(F)cc1S(=O)(=O)NCC1CCN(C(=O)c2cccnc2)CC1 ZINC000070921516 571281799 /nfs/dbraw/zinc/28/17/99/571281799.db2.gz BDIOCMKTBNHWOG-UHFFFAOYSA-N 0 0 407.467 2.060 50 0 HEAARN C[C@@H]1Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2NC1=O ZINC000009727829 571282561 /nfs/dbraw/zinc/28/25/61/571282561.db2.gz QCARYYOPDOJBBH-QWHCGFSZSA-N 0 0 423.425 2.169 50 0 HEAARN C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCCSc1ccccc1 ZINC000009738035 571283139 /nfs/dbraw/zinc/28/31/39/571283139.db2.gz RIBNCAZPGNEDHS-AWEZNQCLSA-N 0 0 403.529 2.412 50 0 HEAARN CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1 ZINC000009761800 571284545 /nfs/dbraw/zinc/28/45/45/571284545.db2.gz OTIKVQMIVDHHHK-UHFFFAOYSA-N 0 0 423.425 2.435 50 0 HEAARN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)CSc1n[nH]c(=O)n1C1CC1 ZINC000009779349 571285157 /nfs/dbraw/zinc/28/51/57/571285157.db2.gz AKNDICMFQUATFH-UHFFFAOYSA-N 0 0 424.504 2.386 50 0 HEAARN O=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1ccc(F)cc1F ZINC000009827584 571286552 /nfs/dbraw/zinc/28/65/52/571286552.db2.gz DEEKLTIVCYMFME-UHFFFAOYSA-N 0 0 424.473 2.443 50 0 HEAARN O=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1ccc(F)cc1 ZINC000009827583 571286556 /nfs/dbraw/zinc/28/65/56/571286556.db2.gz GYAABUZMQHWNIA-UHFFFAOYSA-N 0 0 406.483 2.304 50 0 HEAARN CCCNC(=O)[C@H](C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000009834072 571287602 /nfs/dbraw/zinc/28/76/02/571287602.db2.gz JLPWOGNDVMGRAB-ZDUSSCGKSA-N 0 0 415.943 2.159 50 0 HEAARN C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CCOc2ccccc2Cl)C1=O ZINC000009863147 571288850 /nfs/dbraw/zinc/28/88/50/571288850.db2.gz PNSQLXORFZGLHJ-IBGZPJMESA-N 0 0 412.837 2.162 50 0 HEAARN CC(C)[C@@H](NC(=O)Cn1nnn(-c2ccccc2)c1=O)c1ccc2c(c1)OCCCO2 ZINC000009885504 571289586 /nfs/dbraw/zinc/28/95/86/571289586.db2.gz KGHVBSCQNKMBOA-OAQYLSRUSA-N 0 0 423.473 2.104 50 0 HEAARN O=C(NCCc1cccc(F)c1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN21 ZINC000009920388 571290175 /nfs/dbraw/zinc/29/01/75/571290175.db2.gz MLACPYXIYBFQFC-UHFFFAOYSA-N 0 0 405.476 2.410 50 0 HEAARN O=C(Cn1cnc2sccc2c1=O)N1CCC(C(=O)NCc2ccccc2)CC1 ZINC000009979621 571293432 /nfs/dbraw/zinc/29/34/32/571293432.db2.gz WNRWRDAHGLTIBK-UHFFFAOYSA-N 0 0 410.499 2.013 50 0 HEAARN COc1cc(OC)cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)c1 ZINC000009989512 571293838 /nfs/dbraw/zinc/29/38/38/571293838.db2.gz GUBFWNZISYLWMV-UHFFFAOYSA-N 0 0 410.517 2.480 50 0 HEAARN CCOC(=O)C1=C(COC(=O)[C@@H](O)c2ccccc2)NC(=O)N[C@H]1c1ccccc1 ZINC000010031462 571294143 /nfs/dbraw/zinc/29/41/43/571294143.db2.gz XQFODTLCLHKGCA-OALUTQOASA-N 0 0 410.426 2.135 50 0 HEAARN Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCCNc1cccc(Cl)c1 ZINC000010049428 571294417 /nfs/dbraw/zinc/29/44/17/571294417.db2.gz XVJVUIUIUDJQKO-UHFFFAOYSA-N 0 0 400.870 2.448 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1OC ZINC000010131836 571295285 /nfs/dbraw/zinc/29/52/85/571295285.db2.gz RXDLKVDUDULKCI-UHFFFAOYSA-N 0 0 423.425 2.337 50 0 HEAARN 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/nfs/dbraw/zinc/47/71/48/132477148.db2.gz DAZBOTPRQPSGCE-QFIPXVFZSA-N 0 0 405.498 2.381 50 0 HEAARN CC1CCN(c2nc(F)c3c(c2F)S(=O)(=O)CCN3C[C@@H]2CCCO2)CC1 ZINC000024616245 132484084 /nfs/dbraw/zinc/48/40/84/132484084.db2.gz FEIVBKLRKJAGIF-ZDUSSCGKSA-N 0 0 401.479 2.369 50 0 HEAARN CCOCCCNC(=O)NC1CCN(c2nc3ccccc3n(CC)c2=O)CC1 ZINC000033169648 132777968 /nfs/dbraw/zinc/77/79/68/132777968.db2.gz UOWBCNVGNZUJND-UHFFFAOYSA-N 0 0 401.511 2.111 50 0 HEAARN CCNC(=O)N1CCc2nc(N(C)C3CCCCC3)nc(N3CCOCC3)c2C1 ZINC000034679159 132794791 /nfs/dbraw/zinc/79/47/91/132794791.db2.gz RZFCPUDWTRBYPD-UHFFFAOYSA-N 0 0 402.543 2.170 50 0 HEAARN CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CCCN(C(=O)N3CCCC3)C2)cc1 ZINC000032922210 518360847 /nfs/dbraw/zinc/36/08/47/518360847.db2.gz HMKXNLZWCJWOSM-KRWDZBQOSA-N 0 0 401.463 2.299 50 0 HEAARN CC(C)(CNC(=O)NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCOCC1 ZINC000032862845 519251419 /nfs/dbraw/zinc/25/14/19/519251419.db2.gz FSXJSPHGZATFLE-UHFFFAOYSA-N 0 0 402.539 2.223 50 0 HEAARN CC(=O)N1C[C@H](C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc21 ZINC000032808972 519635980 /nfs/dbraw/zinc/63/59/80/519635980.db2.gz RYLZGNHFNNASQB-ORAYPTAESA-N 0 0 402.472 2.081 50 0 HEAARN CC(=O)NC1=NN(C(C)=O)[C@](Cn2c3ccccc3oc2=O)(c2ccccc2)S1 ZINC000040487569 519643593 /nfs/dbraw/zinc/64/35/93/519643593.db2.gz BPMXDAFYGWNSKX-FQEVSTJZSA-N 0 0 410.455 2.450 50 0 HEAARN CC(C)NS(=O)(=O)c1cccc(CNC(=O)NCc2ccc3c(c2)OCO3)c1 ZINC000045137584 519733762 /nfs/dbraw/zinc/73/37/62/519733762.db2.gz VFLLBKFSIDARFU-UHFFFAOYSA-N 0 0 405.476 2.101 50 0 HEAARN CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000032074402 519819428 /nfs/dbraw/zinc/81/94/28/519819428.db2.gz LILMKBYXEXFSKA-KBPBESRZSA-N 0 0 421.441 2.155 50 0 HEAARN CCCNC(=O)[C@H]1CN(C(=O)CCNC(=O)Cc2ccccc2)c2ccccc2O1 ZINC000032879866 519896721 /nfs/dbraw/zinc/89/67/21/519896721.db2.gz MUECRQRPOOOXAH-HXUWFJFHSA-N 0 0 409.486 2.056 50 0 HEAARN CCN(C(=O)[C@@H](C)Nc1c(C)nn(-c2ccccc2)c1C)[C@@H]1CCS(=O)(=O)C1 ZINC000032900818 520015643 /nfs/dbraw/zinc/01/56/43/520015643.db2.gz ZWOOANNUXGAYDJ-CRAIPNDOSA-N 0 0 404.536 2.325 50 0 HEAARN CCNS(=O)(=O)c1ccc(C)c(C(=O)NCc2ccccc2Cn2ccnc2)c1 ZINC000040049218 520050919 /nfs/dbraw/zinc/05/09/19/520050919.db2.gz CTXOPXMCYOREKC-UHFFFAOYSA-N 0 0 412.515 2.468 50 0 HEAARN CCCS(=O)(=O)N1CCC(NC(=O)Cc2ccc(Br)cc2)CC1 ZINC000032925056 520519023 /nfs/dbraw/zinc/51/90/23/520519023.db2.gz SIYNDDWHKAMYOT-UHFFFAOYSA-N 0 0 403.342 2.312 50 0 HEAARN CCOC(=O)C1CCN(C(=O)CNC(=O)N2CCc3c4ccccc4[nH]c3C2)CC1 ZINC000012388981 520560011 /nfs/dbraw/zinc/56/00/11/520560011.db2.gz KIWUMUUOOZGHFY-UHFFFAOYSA-N 0 0 412.490 2.037 50 0 biogenic HEAARN CC1(C)NC(=O)N(CCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)C1=O ZINC000032722123 520600149 /nfs/dbraw/zinc/60/01/49/520600149.db2.gz MUEPBVQWLFJVAS-UHFFFAOYSA-N 0 0 402.432 2.198 50 0 HEAARN CCOc1ccc(S(=O)(=O)NCC(=O)NCc2cccc(OC)c2)cc1OCC ZINC000072296354 521199105 /nfs/dbraw/zinc/19/91/05/521199105.db2.gz AHUDCITWHVRRME-UHFFFAOYSA-N 0 0 422.503 2.087 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NC[C@H]3CCCO3)CC2)c1C ZINC000045973897 521376966 /nfs/dbraw/zinc/37/69/66/521376966.db2.gz OWTFTVFLJFNVBS-QGZVFWFLSA-N 0 0 419.522 2.346 50 0 HEAARN CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5cc(C)on5)C(=O)[C@@H]24)O3)c1 ZINC000042711819 521542282 /nfs/dbraw/zinc/54/22/82/521542282.db2.gz BHVPIWQSEUYNDZ-BREDGVMVSA-N 0 0 423.425 2.085 50 0 HEAARN CCc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cc(OC)cc(OC)c2)c1N ZINC000020575005 521884631 /nfs/dbraw/zinc/88/46/31/521884631.db2.gz FJOVGIVAFNSICL-UHFFFAOYSA-N 0 0 424.461 2.331 50 0 HEAARN COc1cc(C(=O)N2CCC(CC(=O)NC[C@H]3CCCO3)CC2)cc(OC)c1OC ZINC000032974267 522067874 /nfs/dbraw/zinc/06/78/74/522067874.db2.gz IKZQQZXWYDXFDL-QGZVFWFLSA-N 0 0 420.506 2.250 50 0 HEAARN COC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1 ZINC000019930629 522088850 /nfs/dbraw/zinc/08/88/50/522088850.db2.gz KTNWMGYCJINEBD-UHFFFAOYSA-N 0 0 402.472 2.485 50 0 HEAARN COC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc4ccccc4n3C)CC2)cc1 ZINC000042380847 522091352 /nfs/dbraw/zinc/09/13/52/522091352.db2.gz FUMPAPPRPMRTAG-UHFFFAOYSA-N 0 0 421.501 2.116 50 0 HEAARN COC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CC[C@]32C)s1 ZINC000031892825 522091900 /nfs/dbraw/zinc/09/19/00/522091900.db2.gz MOYGSSREXIYAKA-FQEVSTJZSA-N 0 0 413.455 2.472 50 0 HEAARN COC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000022805327 522093335 /nfs/dbraw/zinc/09/33/35/522093335.db2.gz JTFFVPXVQQJLTJ-UHFFFAOYSA-N 0 0 409.486 2.164 50 0 HEAARN COC(CNC(=O)c1ccc(CNS(=O)(=O)c2c(C)cc(C)cc2C)cc1)OC ZINC000020211720 522536680 /nfs/dbraw/zinc/53/66/80/522536680.db2.gz ATIBXBSTVXGEBD-UHFFFAOYSA-N 0 0 420.531 2.439 50 0 HEAARN COc1cc(OC)c(OC)cc1CN1CCN(C(=O)COc2ccccc2)CC1 ZINC000019823798 522820229 /nfs/dbraw/zinc/82/02/29/522820229.db2.gz QPJBJRGTDMVDMD-UHFFFAOYSA-N 0 0 400.475 2.436 50 0 HEAARN COc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)Nc3ccccc3C)C1=O)OCO2 ZINC000020036267 522996845 /nfs/dbraw/zinc/99/68/45/522996845.db2.gz VTSRKDUSVUFKPE-VIZOYTHASA-N 0 0 409.398 2.264 50 0 HEAARN CC[C@H]1CCCCN1C(=O)CCNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O ZINC000020529418 523002666 /nfs/dbraw/zinc/00/26/66/523002666.db2.gz QZRZZZFEFXGMKD-QAPCUYQASA-N 0 0 421.563 2.444 50 0 HEAARN COCc1nn2c(ncc3c2ccn(CCN2CCOCC2)c3=O)c1-c1ccccc1 ZINC000040396528 523245515 /nfs/dbraw/zinc/24/55/15/523245515.db2.gz SMNPGKASHPFUPC-UHFFFAOYSA-N 0 0 419.485 2.190 50 0 HEAARN COCc1nn2c(nnc3c2ccn(CCc2c[nH]cn2)c3=O)c1-c1ccccc1 ZINC000040391254 523249089 /nfs/dbraw/zinc/24/90/89/523249089.db2.gz XPZCZLJGKJCMDB-UHFFFAOYSA-N 0 0 401.430 2.218 50 0 HEAARN CCn1c2ccccc2n(CCC(=O)OCC(=O)N2CCc3sccc3C2)c1=O ZINC000011515784 523282334 /nfs/dbraw/zinc/28/23/34/523282334.db2.gz NABQAEYJNWASRH-UHFFFAOYSA-N 0 0 413.499 2.403 50 0 HEAARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccn(C)c(=O)c2)cc1 ZINC000032764447 523347178 /nfs/dbraw/zinc/34/71/78/523347178.db2.gz QFMXNACBBQELPS-UHFFFAOYSA-N 0 0 411.483 2.458 50 0 HEAARN COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N1CCC(C)CC1 ZINC000042365963 523360154 /nfs/dbraw/zinc/36/01/54/523360154.db2.gz SBBUSHMFDMHZDX-SFHVURJKSA-N 0 0 404.507 2.425 50 0 HEAARN CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000023805749 524078214 /nfs/dbraw/zinc/07/82/14/524078214.db2.gz BEUSHAQNHREWJD-KRWDZBQOSA-N 0 0 421.423 2.419 50 0 HEAARN C[C@@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1 ZINC000032759444 524161132 /nfs/dbraw/zinc/16/11/32/524161132.db2.gz ZTOQXHRRPXIXPS-KRWDZBQOSA-N 0 0 413.543 2.327 50 0 HEAARN COc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c(OC)c1 ZINC000022805583 524495125 /nfs/dbraw/zinc/49/51/25/524495125.db2.gz TXPIANCITPLVEG-UHFFFAOYSA-N 0 0 411.502 2.395 50 0 HEAARN Cc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)c1C ZINC000040478223 524610006 /nfs/dbraw/zinc/61/00/06/524610006.db2.gz HSOWYIBNWWLKHI-UHFFFAOYSA-N 0 0 406.421 2.431 50 0 HEAARN Cc1cc(F)ccc1NC(=O)Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O ZINC000040478234 524989329 /nfs/dbraw/zinc/98/93/29/524989329.db2.gz PINCEMFCTGWKHH-UHFFFAOYSA-N 0 0 410.384 2.262 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)N2CCN(Cc3csc4ccccc34)CC2)C[C@H](C)O1 ZINC000032895771 525042817 /nfs/dbraw/zinc/04/28/17/525042817.db2.gz FLYJKUJMOBYBLF-IYBDPMFKSA-N 0 0 409.577 2.373 50 0 HEAARN Cc1ccccc1C(=O)N1CCC(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1 ZINC000032722566 525044607 /nfs/dbraw/zinc/04/46/07/525044607.db2.gz RNMUTLVJZZFVFJ-NRFANRHFSA-N 0 0 405.498 2.286 50 0 HEAARN Cc1cc(NC(=O)/C=C\c2cnn(-c3ccccc3)c2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000043964460 525102370 /nfs/dbraw/zinc/10/23/70/525102370.db2.gz CJNFZOQLTUMRNU-ZEVQVBBLSA-N 0 0 411.487 2.389 50 0 HEAARN Cc1cc(NC(=O)C(=O)c2c(C)[nH]c3ccccc32)n(-c2nc(C)c(C)c(=O)[nH]2)n1 ZINC000007421430 525112445 /nfs/dbraw/zinc/11/24/45/525112445.db2.gz KMWVKGAUOLMKBI-UHFFFAOYSA-N 0 0 404.430 2.492 50 0 HEAARN C[C@@H](NC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21)c1ccc(OC(F)(F)F)cc1 ZINC000032828335 525141409 /nfs/dbraw/zinc/14/14/09/525141409.db2.gz MIEVDCMICNABDA-LLVKDONJSA-N 0 0 407.348 2.466 50 0 HEAARN CS(=O)(=O)N1CCCN(C(=O)c2cc(-c3ccncc3)nc3ccccc32)CC1 ZINC000032909840 525164276 /nfs/dbraw/zinc/16/42/76/525164276.db2.gz HCYXTYXRVLOALN-UHFFFAOYSA-N 0 0 410.499 2.404 50 0 HEAARN C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)NCCc1c[nH]c2ccccc12 ZINC000032124306 525168124 /nfs/dbraw/zinc/16/81/24/525168124.db2.gz WXILLNSUHSSQCV-WMZOPIPTSA-N 0 0 418.497 2.384 50 0 biogenic HEAARN CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2ccc(OCc3cscn3)cc2)C1 ZINC000032921887 525199687 /nfs/dbraw/zinc/19/96/87/525199687.db2.gz JSYWOSZIYYHRQP-AWEZNQCLSA-N 0 0 409.533 2.124 50 0 HEAARN C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C1=O ZINC000032857893 525318796 /nfs/dbraw/zinc/31/87/96/525318796.db2.gz JNZNXWSSOMXQMV-HXUWFJFHSA-N 0 0 417.368 2.142 50 0 HEAARN Cc1ccn(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)ncn2)n1 ZINC000072436956 525556718 /nfs/dbraw/zinc/55/67/18/525556718.db2.gz LBVMJYGRAVJHPJ-UHFFFAOYSA-N 0 0 412.881 2.352 50 0 HEAARN Cc1ccn(-c2ccc(N3CCN(C(=O)c4ccc(Br)o4)CC3)nn2)n1 ZINC000072441908 525557215 /nfs/dbraw/zinc/55/72/15/525557215.db2.gz 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COc1ccccc1C(=O)N[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)C(C)C ZINC000012790142 558464883 /nfs/dbraw/zinc/46/48/83/558464883.db2.gz AQQXFPNRJJEGIP-IBGZPJMESA-N 0 0 413.474 2.027 50 0 HEAARN COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1cc(C2CC2)nc2onc(C)c21 ZINC000022194071 558466139 /nfs/dbraw/zinc/46/61/39/558466139.db2.gz AEBLLVPWIGDCFJ-OAHLLOKOSA-N 0 0 403.435 2.269 50 0 HEAARN Cc1c(NC(=O)CCn2cnc3ccsc3c2=O)c(=O)n(-c2ccccc2)n1C ZINC000022200589 558466355 /nfs/dbraw/zinc/46/63/55/558466355.db2.gz QCBCIEYISNWHEG-UHFFFAOYSA-N 0 0 409.471 2.285 50 0 HEAARN Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)n1 ZINC000012794133 558467484 /nfs/dbraw/zinc/46/74/84/558467484.db2.gz AEUONJBYSJUGAA-UHFFFAOYSA-N 0 0 404.536 2.040 50 0 HEAARN COCCNC(=O)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1 ZINC000012797032 558469480 /nfs/dbraw/zinc/46/94/80/558469480.db2.gz JOMNEAHRCMKTNQ-JTQLQIEISA-N 0 0 410.521 2.487 50 0 HEAARN CC(C)NC(=O)NC(=O)COC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 ZINC000004371964 558473187 /nfs/dbraw/zinc/47/31/87/558473187.db2.gz MDKFWPITICBEDE-SFHVURJKSA-N 0 0 411.458 2.325 50 0 HEAARN CCOc1ccc(N2C[C@H](NC(=O)NC[C@H]3COc4ccccc4O3)CC2=O)cc1 ZINC000004373741 558474525 /nfs/dbraw/zinc/47/45/25/558474525.db2.gz UVSFPHLMROOPHM-QAPCUYQASA-N 0 0 411.458 2.330 50 0 HEAARN CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(Br)c(OC)c(OCC)c1 ZINC000022300735 558477296 /nfs/dbraw/zinc/47/72/96/558477296.db2.gz JRFNBRCCLZGDMU-VIFPVBQESA-N 0 0 417.256 2.247 50 0 HEAARN COCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1ccc(OC)cc1 ZINC000004379232 558477588 /nfs/dbraw/zinc/47/75/88/558477588.db2.gz TZVLCCTXQHFHQZ-UHFFFAOYSA-N 0 0 423.487 2.331 50 0 HEAARN COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2cccs2)CC1 ZINC000022371728 558483873 /nfs/dbraw/zinc/48/38/73/558483873.db2.gz GXBUWQDNXWHWRW-UHFFFAOYSA-N 0 0 422.528 2.252 50 0 HEAARN C[C@@H]1Oc2ccccc2N(CCC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O ZINC000012909875 558484434 /nfs/dbraw/zinc/48/44/34/558484434.db2.gz PHOZERMOSLPIJK-HNNXBMFYSA-N 0 0 413.499 2.237 50 0 HEAARN CCCn1c(N)c(C(=O)CN(C)[C@H](C)c2nc3ccccc3s2)c(=O)n(C)c1=O ZINC000012974849 558490590 /nfs/dbraw/zinc/49/05/90/558490590.db2.gz IMYBCGNGWDRWRH-GFCCVEGCSA-N 0 0 415.519 2.025 50 0 HEAARN COCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2)c1 ZINC000012976194 558491532 /nfs/dbraw/zinc/49/15/32/558491532.db2.gz XGEWBTDJCYNLOG-UHFFFAOYSA-N 0 0 418.519 2.249 50 0 HEAARN CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nc(C)c(CC(N)=O)s1 ZINC000022486623 558491915 /nfs/dbraw/zinc/49/19/15/558491915.db2.gz JTKIWKBGIMYACS-CYBMUJFWSA-N 0 0 421.544 2.260 50 0 HEAARN O=C(CNC1=NS(=O)(=O)c2ccccc21)NCCc1ccc(C(F)(F)F)cc1 ZINC000012981829 558493792 /nfs/dbraw/zinc/49/37/92/558493792.db2.gz KYEVOPJBIJIFLX-UHFFFAOYSA-N 0 0 411.405 2.103 50 0 HEAARN COc1ccc([C@@H](NC(=O)CN2CCN(C(=O)C3CC3)CC2)c2ccccc2)cc1 ZINC000012985710 558495186 /nfs/dbraw/zinc/49/51/86/558495186.db2.gz WSLJTSUFFIWZLV-QHCPKHFHSA-N 0 0 407.514 2.455 50 0 HEAARN CCCNC(=O)[C@H](C)NC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCC(C)CC2)c1 ZINC000012994511 558497923 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COCCCN(C(=O)c1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013039273 558505985 /nfs/dbraw/zinc/50/59/85/558505985.db2.gz OUAVVIIJHPEXKK-UHFFFAOYSA-N 0 0 408.886 2.112 50 0 HEAARN O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000013040109 558506515 /nfs/dbraw/zinc/50/65/15/558506515.db2.gz HNYNQBPSDRJZDQ-UHFFFAOYSA-N 0 0 400.500 2.411 50 0 HEAARN Cc1cc(C(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c2ccccc2n1 ZINC000013040552 558507017 /nfs/dbraw/zinc/50/70/17/558507017.db2.gz PHWXVTZFRKJTFY-MRXNPFEDSA-N 0 0 418.515 2.372 50 0 HEAARN Cc1cc(=O)oc2c(C)c(OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)ccc12 ZINC000013056734 558508590 /nfs/dbraw/zinc/50/85/90/558508590.db2.gz ATUOTXDPZBEIPY-MRXNPFEDSA-N 0 0 421.515 2.460 50 0 HEAARN CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(OC)cc(OC)c2)c(=O)[nH]c1=O ZINC000013062868 558510231 /nfs/dbraw/zinc/51/02/31/558510231.db2.gz FJGZWQTYKDLCJL-UHFFFAOYSA-N 0 0 418.494 2.239 50 0 HEAARN O=S(=O)(c1ccccc1)N1CCN(Cn2nc3n(c2=S)CCCCC3)CC1 ZINC000013072166 558511607 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558546367 /nfs/dbraw/zinc/54/63/67/558546367.db2.gz PKIDURYOOCAYOQ-QGZVFWFLSA-N 0 0 422.530 2.094 50 0 HEAARN CCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C ZINC000023266543 558547163 /nfs/dbraw/zinc/54/71/63/558547163.db2.gz MPNUYNLXFPNAET-AWEZNQCLSA-N 0 0 408.476 2.363 50 0 HEAARN CCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C ZINC000023266539 558547170 /nfs/dbraw/zinc/54/71/70/558547170.db2.gz MPNUYNLXFPNAET-CQSZACIVSA-N 0 0 408.476 2.363 50 0 HEAARN CCOC(=O)c1sc2c(c1C)c(=O)n(CCO)c(=O)n2Cc1ccc(Cl)cc1 ZINC000013609760 558548351 /nfs/dbraw/zinc/54/83/51/558548351.db2.gz PTYJVHODPFRIGO-UHFFFAOYSA-N 0 0 422.890 2.404 50 0 HEAARN CC(C)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1 ZINC000013624385 558550571 /nfs/dbraw/zinc/55/05/71/558550571.db2.gz GPLCCEWMYKDEBV-QGZVFWFLSA-N 0 0 421.563 2.376 50 0 HEAARN Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H]4CCS(=O)(=O)C4)c(C)c3cc2c1C ZINC000013628269 558551432 /nfs/dbraw/zinc/55/14/32/558551432.db2.gz VKVWNTYOKBEXEL-CYBMUJFWSA-N 0 0 403.456 2.310 50 0 HEAARN CCN1CCN(C(=O)CCC2CCN(C(=O)c3cccc(C(=O)OC)c3)CC2)CC1 ZINC000023366725 558552954 /nfs/dbraw/zinc/55/29/54/558552954.db2.gz RPDPFOZEERMYGO-UHFFFAOYSA-N 0 0 415.534 2.270 50 0 HEAARN Cc1cc(C(=O)N2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)no1 ZINC000023373549 558553661 /nfs/dbraw/zinc/55/36/61/558553661.db2.gz LVWCGKTYBGRLQX-SFHVURJKSA-N 0 0 412.490 2.134 50 0 HEAARN Cc1cccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1 ZINC000023387638 558556270 /nfs/dbraw/zinc/55/62/70/558556270.db2.gz PIGWDDIGMRNVDO-HXUWFJFHSA-N 0 0 418.559 2.358 50 0 HEAARN CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)CC1 ZINC000023458098 558558719 /nfs/dbraw/zinc/55/87/19/558558719.db2.gz LAJFNMBIEGWFRO-UHFFFAOYSA-N 0 0 401.463 2.029 50 0 HEAARN CCOC(=O)Cc1csc(NC(=O)CN2CCN(Cc3ccc(C)cc3)CC2)n1 ZINC000023477214 558559516 /nfs/dbraw/zinc/55/95/16/558559516.db2.gz JHGPUCDRBGNNBO-UHFFFAOYSA-N 0 0 416.547 2.313 50 0 HEAARN Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)cc1C ZINC000004438359 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Cc1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000011114289 558836521 /nfs/dbraw/zinc/83/65/21/558836521.db2.gz KAQBYVAWNHKKGK-UHFFFAOYSA-N 0 0 413.543 2.429 50 0 HEAARN Cc1nc(N2CCN(C)CC2)ncc1C(=O)Nc1c(F)c(F)c(F)c(F)c1F ZINC000046005002 558838530 /nfs/dbraw/zinc/83/85/30/558838530.db2.gz DPMFOFWGCTYNCS-UHFFFAOYSA-N 0 0 401.339 2.485 50 0 HEAARN CCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCC(C)C)C3)ccc21 ZINC000033023403 558839485 /nfs/dbraw/zinc/83/94/85/558839485.db2.gz HOFJLCDVUHNCKW-INIZCTEOSA-N 0 0 421.567 2.404 50 0 HEAARN CC(C)c1nnc(CNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)s1 ZINC000072313761 558841080 /nfs/dbraw/zinc/84/10/80/558841080.db2.gz FRSZCBDSTFGESM-HNNXBMFYSA-N 0 0 414.528 2.420 50 0 HEAARN O=C(NCCCN1CCOCC1)c1cnn2c1nc(-c1ccco1)cc2C(F)(F)F ZINC000013633179 558849378 /nfs/dbraw/zinc/84/93/78/558849378.db2.gz SYDOSQYSLVFFMG-UHFFFAOYSA-N 0 0 423.395 2.460 50 0 HEAARN O=C(CSc1nc2[nH]cnc2c(=O)[nH]1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000033027525 558850724 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HEAARN O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCC2(CC1)OCCO2 ZINC000033088507 558871173 /nfs/dbraw/zinc/87/11/73/558871173.db2.gz MLZMYDZNGCYLRA-UHFFFAOYSA-N 0 0 423.351 2.382 50 0 HEAARN Cc1c(S(=O)(=O)N2CCN(Cc3noc4ccccc34)CC2)cnn1C(F)F ZINC000033121399 558878711 /nfs/dbraw/zinc/87/87/11/558878711.db2.gz BHZIZJSFYGOEAU-UHFFFAOYSA-N 0 0 411.434 2.234 50 0 HEAARN Cc1nc(CN2CCN(c3nc4nonc4nc3NC3CCCC3)CC2)cs1 ZINC000055385461 558880799 /nfs/dbraw/zinc/88/07/99/558880799.db2.gz JEQMMQNRUGFTRH-UHFFFAOYSA-N 0 0 400.512 2.454 50 0 HEAARN O=S(=O)(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(F)c(F)c1 ZINC000033047827 558883670 /nfs/dbraw/zinc/88/36/70/558883670.db2.gz VBLNRFYSTWZZJK-GOSISDBHSA-N 0 0 400.422 2.456 50 0 HEAARN O=C1c2ccccc2C(=O)N1CCc1nn2c(CN3CCCCCC3)nnc2s1 ZINC000057524695 558889002 /nfs/dbraw/zinc/88/90/02/558889002.db2.gz GVVADBGCRJANHA-UHFFFAOYSA-N 0 0 410.503 2.401 50 0 HEAARN CCN(C)c1ccc(C(=O)N2CCN(S(=O)(=O)N(C)C3CCCCC3)CC2)cc1 ZINC000057985335 558892527 /nfs/dbraw/zinc/89/25/27/558892527.db2.gz DBLCZNCDQFMCIR-UHFFFAOYSA-N 0 0 422.595 2.410 50 0 HEAARN CCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccc(F)cc2)c1=O ZINC000033140922 558892741 /nfs/dbraw/zinc/89/27/41/558892741.db2.gz QVXLFCHIMAUOTN-UHFFFAOYSA-N 0 0 417.466 2.018 50 0 HEAARN O=C([C@@H]1CSCN1S(=O)(=O)c1cccc(Cl)c1F)N1CCSCC1 ZINC000058161549 558905738 /nfs/dbraw/zinc/90/57/38/558905738.db2.gz QDSDLIWGMQLSNV-NSHDSACASA-N 0 0 410.945 2.118 50 0 HEAARN COc1cc(NC(=O)N[C@H](C)CN2CCCC2=O)ccc1NC(=O)c1cccnc1 ZINC000058166772 558907074 /nfs/dbraw/zinc/90/70/74/558907074.db2.gz KCZKQJCSCLLDLN-CQSZACIVSA-N 0 0 411.462 2.475 50 0 HEAARN Cc1ccn2cc(CNC(=O)NCCc3ccc(OCC(=O)NC4CC4)cc3)nc2c1 ZINC000058171987 558908378 /nfs/dbraw/zinc/90/83/78/558908378.db2.gz SFZRFFICHNQHTC-UHFFFAOYSA-N 0 0 421.501 2.342 50 0 HEAARN CC1CCC(NS(=O)(=O)CC(=O)NCCc2ccc(OC(F)F)cc2)CC1 ZINC000058231528 558914133 /nfs/dbraw/zinc/91/41/33/558914133.db2.gz VTOBVJXPGKMXHW-UHFFFAOYSA-N 0 0 404.479 2.445 50 0 HEAARN CCCNC(=O)C[C@@H](C(N)=O)N(CCC)C(=O)[C@@H](C)Oc1ccc(Cl)cc1C ZINC000058289548 558916729 /nfs/dbraw/zinc/91/67/29/558916729.db2.gz JGMSTEUFISPTEB-ZBFHGGJFSA-N 0 0 411.930 2.425 50 0 HEAARN O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 ZINC000058312940 558919091 /nfs/dbraw/zinc/91/90/91/558919091.db2.gz GZPQSGRWMKCKEM-WOJBJXKFSA-N 0 0 403.548 2.258 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000019557105 558919406 /nfs/dbraw/zinc/91/94/06/558919406.db2.gz UZLOJROODUEAAV-UHFFFAOYSA-N 0 0 406.504 2.219 50 0 HEAARN CCn1c(=O)c(N2CCC(C(=O)N3CCCC3)CC2)c(C)n(-c2ccccc2)c1=O ZINC000033258723 558925895 /nfs/dbraw/zinc/92/58/95/558925895.db2.gz FUAWYKANBUUMHM-UHFFFAOYSA-N 0 0 410.518 2.166 50 0 HEAARN O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 ZINC000072117451 558927263 /nfs/dbraw/zinc/92/72/63/558927263.db2.gz UNYWBESLNZIOLH-UHFFFAOYSA-N 0 0 402.886 2.321 50 0 HEAARN Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 ZINC000033261977 558930471 /nfs/dbraw/zinc/93/04/71/558930471.db2.gz NTTHAFANMMBLGU-KRWDZBQOSA-N 0 0 415.471 2.118 50 0 HEAARN Cc1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 ZINC000033261982 558930533 /nfs/dbraw/zinc/93/05/33/558930533.db2.gz OKMQMMLLSZNBLB-QGZVFWFLSA-N 0 0 415.471 2.118 50 0 HEAARN O=C(NCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3cc[nH]n3)o2)C1 ZINC000033262309 558932527 /nfs/dbraw/zinc/93/25/27/558932527.db2.gz KPSHXPKAWLDCJP-MRXNPFEDSA-N 0 0 414.487 2.387 50 0 HEAARN Cc1nn(CC(=O)NC2CC2)c(=O)c2c1nn(-c1cccc(F)c1)c2-n1cccc1 ZINC000033058115 558942145 /nfs/dbraw/zinc/94/21/45/558942145.db2.gz WTMUONISWHCFIW-UHFFFAOYSA-N 0 0 406.421 2.099 50 0 HEAARN COc1ccc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)n[nH]2)cc1S(N)(=O)=O ZINC000021806120 558951956 /nfs/dbraw/zinc/95/19/56/558951956.db2.gz XDGOPWDCXPXUNQ-UHFFFAOYSA-N 0 0 414.443 2.188 50 0 HEAARN CCOc1ccc(CNC(=O)[C@H]2CCCN2c2nnc(N3CCCC3=O)s2)cc1 ZINC000021808152 558952727 /nfs/dbraw/zinc/95/27/27/558952727.db2.gz UYJXARRAPNFECZ-MRXNPFEDSA-N 0 0 415.519 2.349 50 0 HEAARN Cc1cc(NC(=O)CCc2nc(-c3ccccc3)no2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000072403025 558958269 /nfs/dbraw/zinc/95/82/69/558958269.db2.gz LWLIZJSDUFDGCQ-OAHLLOKOSA-N 0 0 415.475 2.172 50 0 HEAARN CCOC(=O)c1cnc(S[C@H](CC)C(=O)Nc2ccc3c(c2)OCO3)nc1N ZINC000021871581 558960039 /nfs/dbraw/zinc/96/00/39/558960039.db2.gz PIVOTYIKMTZMJS-CQSZACIVSA-N 0 0 404.448 2.474 50 0 HEAARN CCc1ccccc1NC(=O)Cn1c2ccccc2c(=O)n(Cc2nc(C)no2)c1=O ZINC000021873883 558961010 /nfs/dbraw/zinc/96/10/10/558961010.db2.gz YSESDBCFDQYJRE-UHFFFAOYSA-N 0 0 419.441 2.104 50 0 HEAARN C[C@H](NC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCC1)N(C)C2=O)c1ccccc1 ZINC000021874211 558961405 /nfs/dbraw/zinc/96/14/05/558961405.db2.gz UGTGLAZUIZENIY-WNSKOXEYSA-N 0 0 423.517 2.277 50 0 HEAARN Cn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1sc2ncccc2c1N ZINC000064370050 558962846 /nfs/dbraw/zinc/96/28/46/558962846.db2.gz RIHTUDONIMCJTG-JTQLQIEISA-N 0 0 404.521 2.061 50 0 HEAARN COc1ccc(C2(CNC(=O)c3cc(F)ccc3-n3cnnn3)CCOCC2)cc1 ZINC000072403800 558966425 /nfs/dbraw/zinc/96/64/25/558966425.db2.gz HAJGKWHRNNEOKE-UHFFFAOYSA-N 0 0 411.437 2.288 50 0 HEAARN Cc1nn(-c2ccc(N3CCOCC3)nn2)c2c1[C@H](c1ccccc1F)CC(=O)N2 ZINC000065362271 558973050 /nfs/dbraw/zinc/97/30/50/558973050.db2.gz PATRYWJQQXLISG-HNNXBMFYSA-N 0 0 408.437 2.421 50 0 HEAARN CCN1CCN(C(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000065362946 558973934 /nfs/dbraw/zinc/97/39/34/558973934.db2.gz KMPBPYLWKYKPKO-UHFFFAOYSA-N 0 0 401.532 2.285 50 0 HEAARN O=S(=O)(NCCNc1ccc(-n2cccn2)nn1)c1cccc(C(F)(F)F)c1 ZINC000065364916 558975982 /nfs/dbraw/zinc/97/59/82/558975982.db2.gz IJNLSPILPKLBQI-UHFFFAOYSA-N 0 0 412.397 2.072 50 0 HEAARN Cc1cccc(N([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)c1 ZINC000065365412 558976380 /nfs/dbraw/zinc/97/63/80/558976380.db2.gz KDTIZZQVNCIZNO-SFHVURJKSA-N 0 0 401.532 2.498 50 0 HEAARN CC(C)=CCn1c(=O)c2nc(C(=O)N3CC[C@H](O)C3)cn2cc1-c1ccc(F)cc1 ZINC000072417961 558978133 /nfs/dbraw/zinc/97/81/33/558978133.db2.gz UNJOBZZCBRTYFW-KRWDZBQOSA-N 0 0 410.449 2.475 50 0 HEAARN CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)[C@H]1CCCCN21 ZINC000021942165 558979402 /nfs/dbraw/zinc/97/94/02/558979402.db2.gz ZXNOJJFSMGZAML-LJQANCHMSA-N 0 0 412.534 2.497 50 0 HEAARN CN(C)c1ccc(N2CCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)nn1 ZINC000072438010 558981163 /nfs/dbraw/zinc/98/11/63/558981163.db2.gz QRUBBRMEJTVXHD-UHFFFAOYSA-N 0 0 405.462 2.087 50 0 HEAARN COc1ccc(C(=O)N2CCN(c3cc(-n4nc(C)cc4C)ncn3)CC2)cc1OC ZINC000067621425 558989697 /nfs/dbraw/zinc/98/96/97/558989697.db2.gz LZIOYGPDUZXONK-UHFFFAOYSA-N 0 0 422.489 2.259 50 0 HEAARN O=C(NCc1ccccn1)c1cc2n(n1)CCN(C(=O)c1c[nH]c3ccccc13)C2 ZINC000067742829 558992293 /nfs/dbraw/zinc/99/22/93/558992293.db2.gz AYAAEGSFIUWRGE-UHFFFAOYSA-N 0 0 400.442 2.345 50 0 HEAARN COCCCNC(=O)Cn1c2ccccc2n(Cc2ccc(Cl)cc2)c(=O)c1=O ZINC000033268667 558992839 /nfs/dbraw/zinc/99/28/39/558992839.db2.gz XDBGJVIRTKTTSE-UHFFFAOYSA-N 0 0 415.877 2.018 50 0 HEAARN Cc1ccc(CN2C(=O)N[C@@]3(CCCN(C(=O)c4ccc5c(c4)OCO5)C3)C2=O)cc1 ZINC000097111668 558995396 /nfs/dbraw/zinc/99/53/96/558995396.db2.gz XRKCSMHMKMNQGU-HSZRJFAPSA-N 0 0 421.453 2.451 50 0 HEAARN CN1c2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2C(=O)N2CCCC[C@H]12 ZINC000097112254 558995519 /nfs/dbraw/zinc/99/55/19/558995519.db2.gz DECYKSXJDLGEFT-OAQYLSRUSA-N 0 0 405.502 2.446 50 0 HEAARN CCCc1n[nH]cc1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000097163515 558998357 /nfs/dbraw/zinc/99/83/57/558998357.db2.gz BVHHAWTZKSHHGM-UHFFFAOYSA-N 0 0 402.929 2.224 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N(C)c2ccccc2)c1 ZINC000023078203 558999169 /nfs/dbraw/zinc/99/91/69/558999169.db2.gz GLOMQPVILSXGNA-UHFFFAOYSA-N 0 0 403.504 2.050 50 0 HEAARN COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N(C)Cc3ccoc3)[C@H]4C2=O)c1 ZINC000077298247 559000753 /nfs/dbraw/zinc/00/07/53/559000753.db2.gz VVZSTVBDKVOMQB-MXBUBSDBSA-N 0 0 408.454 2.229 50 0 HEAARN CCC(CC)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N(C)Cc2noc(C4CCC4)n2)[C@H]3C1=O ZINC000077321588 559001310 /nfs/dbraw/zinc/00/13/10/559001310.db2.gz IRIZEFWUBINFQZ-PBWVOLNLSA-N 0 0 414.506 2.266 50 0 HEAARN Cc1ccc(C)c(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N(C)Cc3ccon3)[C@H]4C2=O)c1 ZINC000077339021 559001705 /nfs/dbraw/zinc/00/17/05/559001705.db2.gz ASGPFGKZGCNDAJ-MXBUBSDBSA-N 0 0 407.470 2.232 50 0 HEAARN COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccc[nH]1)CC2 ZINC000077357676 559002484 /nfs/dbraw/zinc/00/24/84/559002484.db2.gz MWDBTORQOZTPMU-KRWDZBQOSA-N 0 0 403.504 2.013 50 0 HEAARN COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)Cc3cccnc3)[C@H]4C2=O)c1 ZINC000077378261 559002809 /nfs/dbraw/zinc/00/28/09/559002809.db2.gz GOBYGQWYZAPBOM-XARGGIHNSA-N 0 0 419.481 2.031 50 0 HEAARN Cc1cc(CN(C)C(=O)[C@H]2[C@H]3C(=O)N(Cc4cccc(C)c4)C[C@@]34C=C[C@@H]2O4)no1 ZINC000077425781 559004693 /nfs/dbraw/zinc/00/46/93/559004693.db2.gz KSNQAVGUBFVURX-SRYPRDQNSA-N 0 0 407.470 2.232 50 0 HEAARN Cc1cc(CN(C)C(=O)[C@@H]2[C@H]3C(=O)N(Cc4cccc(C)c4)C[C@@]34C=C[C@@H]2O4)no1 ZINC000077425775 559004699 /nfs/dbraw/zinc/00/46/99/559004699.db2.gz KSNQAVGUBFVURX-MXBUBSDBSA-N 0 0 407.470 2.232 50 0 HEAARN Cc1cc(CN(C)C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5cccc(C)c5)C(=O)[C@@H]24)O3)no1 ZINC000077425771 559004735 /nfs/dbraw/zinc/00/47/35/559004735.db2.gz KSNQAVGUBFVURX-VAWZGJIGSA-N 0 0 407.470 2.232 50 0 HEAARN CC(C)c1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)CCn3cccn3)[C@@H]4C2=O)cc1 ZINC000077438657 559005237 /nfs/dbraw/zinc/00/52/37/559005237.db2.gz BEYMHJDHDMVVLA-BLRYILKCSA-N 0 0 420.513 2.452 50 0 HEAARN Cc1cc(CN(C)C(=O)[C@H]2[C@H]3C(=O)N(Cc4cccc(C)c4)C[C@@]34C=C[C@@H]2O4)on1 ZINC000077505806 559007721 /nfs/dbraw/zinc/00/77/21/559007721.db2.gz YXQQNIDYHFUXIR-SRYPRDQNSA-N 0 0 407.470 2.232 50 0 HEAARN COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023107224 559010522 /nfs/dbraw/zinc/01/05/22/559010522.db2.gz AZHLQVNKFVYHSF-IBGZPJMESA-N 0 0 415.465 2.271 50 0 HEAARN COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2Cl)N2CCOCC2)cc1 ZINC000023107535 559010622 /nfs/dbraw/zinc/01/06/22/559010622.db2.gz RNAWNOVSUYQSEK-LJQANCHMSA-N 0 0 417.893 2.477 50 0 HEAARN Cc1cc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)N2CCOCC2)no1 ZINC000023107590 559010650 /nfs/dbraw/zinc/01/06/50/559010650.db2.gz MKBVPNDHJQRQOG-LJQANCHMSA-N 0 0 408.458 2.264 50 0 HEAARN COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)N2CCOCC2)cc1 ZINC000023107458 559010653 /nfs/dbraw/zinc/01/06/53/559010653.db2.gz WLGGSBCGHSCYKA-LJQANCHMSA-N 0 0 419.428 2.102 50 0 HEAARN O=C(NC[C@@H](c1cccc2ccccc21)N1CCOCC1)C(=O)Nc1ccncc1 ZINC000023107676 559010694 /nfs/dbraw/zinc/01/06/94/559010694.db2.gz CTSBQLGQEPCVLR-NRFANRHFSA-N 0 0 404.470 2.363 50 0 HEAARN Cc1cc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)N2CCOCC2)no1 ZINC000023107593 559010717 /nfs/dbraw/zinc/01/07/17/559010717.db2.gz MKBVPNDHJQRQOG-IBGZPJMESA-N 0 0 408.458 2.264 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](O)c2ccco2)c1 ZINC000097260645 559015442 /nfs/dbraw/zinc/01/54/42/559015442.db2.gz KBDUNVCQKUQZTB-HNNXBMFYSA-N 0 0 400.884 2.427 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)cc1 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0 HEAARN COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(C)n(C)c2ccccc21 ZINC000004738936 559043082 /nfs/dbraw/zinc/04/30/82/559043082.db2.gz KFOKZMHONAPKDU-JOCHJYFZSA-N 0 0 405.454 2.321 50 0 HEAARN O=C(CCc1nc(-c2ccncc2)no1)Nc1ccc(N2CCCS2(=O)=O)cc1 ZINC000011285495 559049132 /nfs/dbraw/zinc/04/91/32/559049132.db2.gz PBTYTPYHNZLWHT-UHFFFAOYSA-N 0 0 413.459 2.243 50 0 HEAARN Cc1ccc(NC(=O)Cn2nc3c4sc(N(C)C)nc4ncn3c2=O)c(Cl)c1 ZINC000033309242 559053374 /nfs/dbraw/zinc/05/33/74/559053374.db2.gz QAJFRGYFWMPVHY-UHFFFAOYSA-N 0 0 417.882 2.167 50 0 HEAARN COCCNC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)NC(C)C)cc2)CC1 ZINC000033310178 559053784 /nfs/dbraw/zinc/05/37/84/559053784.db2.gz NDJIDLCEJRTFOU-UHFFFAOYSA-N 0 0 405.499 2.223 50 0 HEAARN COCCNC(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)NC(C)C)cc2)C1 ZINC000033310229 559053921 /nfs/dbraw/zinc/05/39/21/559053921.db2.gz GFSISVPAEVKZDQ-HNNXBMFYSA-N 0 0 405.499 2.223 50 0 HEAARN COCCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)NC(C)C)cc2)C1 ZINC000033310228 559053934 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0 HEAARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C ZINC000090712088 559069130 /nfs/dbraw/zinc/06/91/30/559069130.db2.gz MULICLCRGFYQJF-MKMOBPNTSA-N 0 0 406.519 2.432 50 0 HEAARN COc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1 ZINC000004812696 559069502 /nfs/dbraw/zinc/06/95/02/559069502.db2.gz QWZASYGGEXFFEY-GOKSDJKOSA-N 0 0 413.470 2.477 50 0 HEAARN Cc1ccc(NC(=O)NC(=O)CN(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c(C)c1 ZINC000023259825 559072082 /nfs/dbraw/zinc/07/20/82/559072082.db2.gz JCHGQEVLCZFGDS-HNNXBMFYSA-N 0 0 418.519 2.292 50 0 HEAARN O=C(Cc1ccc(CO)cc1)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1 ZINC000091616984 559072476 /nfs/dbraw/zinc/07/24/76/559072476.db2.gz LHCDOOUJOCFFFV-FQEVSTJZSA-N 0 0 400.519 2.132 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccco3)C2)cc1OC ZINC000004813801 559075360 /nfs/dbraw/zinc/07/53/60/559075360.db2.gz DMGJPIFPNKNADY-AWEZNQCLSA-N 0 0 408.476 2.014 50 0 HEAARN CN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1 ZINC000016400973 559077248 /nfs/dbraw/zinc/07/72/48/559077248.db2.gz CJXIHYDUWYUSIP-UHFFFAOYSA-N 0 0 423.922 2.294 50 0 HEAARN CCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000011479888 559077967 /nfs/dbraw/zinc/07/79/67/559077967.db2.gz JNRNWYUQMUGCAM-CYBMUJFWSA-N 0 0 421.504 2.092 50 0 HEAARN COc1ccc(CC[C@]2(C)NC(=O)N(Cc3cc(=O)n4ccccc4n3)C2=O)cc1 ZINC000011517601 559079621 /nfs/dbraw/zinc/07/96/21/559079621.db2.gz DXEUVNGMDOOXQM-QFIPXVFZSA-N 0 0 406.442 2.146 50 0 HEAARN COC(=O)N[C@@H](C)C(=O)N1CCC2(CCC(=O)N(CCc3ccccc3)C2)CC1 ZINC000095361066 559079870 /nfs/dbraw/zinc/07/98/70/559079870.db2.gz JANIXXAZVHFDLE-KRWDZBQOSA-N 0 0 401.507 2.205 50 0 HEAARN Cc1ccc(S(=O)(=O)NCCCNC(=O)[C@@H](c2ccccc2C)N(C)C)cc1 ZINC000095370157 559080243 /nfs/dbraw/zinc/08/02/43/559080243.db2.gz LTGQCSYIRKUWSK-HXUWFJFHSA-N 0 0 403.548 2.391 50 0 HEAARN COc1ccc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cc1O ZINC000095386235 559080640 /nfs/dbraw/zinc/08/06/40/559080640.db2.gz UPEAQCSOOJRMGG-KRWDZBQOSA-N 0 0 402.491 2.425 50 0 HEAARN COc1cc(C(=O)NCCc2nnc3ccccn32)cc(OC)c1Br ZINC000011547329 559089178 /nfs/dbraw/zinc/08/91/78/559089178.db2.gz VYZNMDWMWWJKLO-UHFFFAOYSA-N 0 0 405.252 2.482 50 0 HEAARN CC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000011548912 559089209 /nfs/dbraw/zinc/08/92/09/559089209.db2.gz HFLNDXWSQHSUOO-GFCCVEGCSA-N 0 0 402.426 2.280 50 0 HEAARN CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000011548914 559089217 /nfs/dbraw/zinc/08/92/17/559089217.db2.gz HFLNDXWSQHSUOO-LBPRGKRZSA-N 0 0 402.426 2.280 50 0 HEAARN CCS(=O)(=O)c1ccc(NC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1 ZINC000011544164 559089554 /nfs/dbraw/zinc/08/95/54/559089554.db2.gz NMMQAYWKCLAGFT-UHFFFAOYSA-N 0 0 408.501 2.272 50 0 HEAARN COCCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000096280273 559108660 /nfs/dbraw/zinc/10/86/60/559108660.db2.gz SQXYRGSLSNWTAK-OAQYLSRUSA-N 0 0 401.551 2.464 50 0 HEAARN COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(C)=O)c2)c(OC)c1 ZINC000011595645 559112649 /nfs/dbraw/zinc/11/26/49/559112649.db2.gz FCKZYFOCIROTKP-UHFFFAOYSA-N 0 0 406.460 2.214 50 0 HEAARN O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N[C@H]1CCCN(c2ncccn2)C1 ZINC000046422975 559117136 /nfs/dbraw/zinc/11/71/36/559117136.db2.gz DHEKCCRDRFMNAO-LBPRGKRZSA-N 0 0 415.803 2.096 50 0 HEAARN CCc1ccc(NC(=O)Cn2nc3n(c2=O)CCN(Cc2cccc(C)c2)C3=O)cc1 ZINC000098213140 559128190 /nfs/dbraw/zinc/12/81/90/559128190.db2.gz FEIKKKPKIQSCNK-UHFFFAOYSA-N 0 0 419.485 2.210 50 0 HEAARN O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)N1CCNC1=O ZINC000013988497 559129326 /nfs/dbraw/zinc/12/93/26/559129326.db2.gz FUCGXEVROCYCHO-UHFFFAOYSA-N 0 0 418.862 2.335 50 0 HEAARN COc1ccc(CCN2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 ZINC000100211134 559131865 /nfs/dbraw/zinc/13/18/65/559131865.db2.gz OYYPQKRJONCDGI-OAQYLSRUSA-N 0 0 411.477 2.327 50 0 HEAARN CN(CCOC(c1ccccc1)c1ccccc1)c1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000071770764 559147258 /nfs/dbraw/zinc/14/72/58/559147258.db2.gz ZTJWKKRYPRUBHY-UHFFFAOYSA-N 0 0 419.485 2.203 50 0 HEAARN Cc1ccc(NC(=O)CSc2ccccn2)cc1S(=O)(=O)N1CCOCC1 ZINC000004835356 559165493 /nfs/dbraw/zinc/16/54/93/559165493.db2.gz IOOCHCFHHMEQLP-UHFFFAOYSA-N 0 0 407.517 2.142 50 0 HEAARN Cc1nn(C)c(Cl)c1C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 ZINC000014510519 559167296 /nfs/dbraw/zinc/16/72/96/559167296.db2.gz OPVMQSWMJMKARQ-UHFFFAOYSA-N 0 0 410.305 2.432 50 0 HEAARN CCN1C2=C(C(=O)N(CC(=O)NCc3ccco3)C2)[C@H](c2ccc(C)cc2)NC1=O ZINC000035966890 559189889 /nfs/dbraw/zinc/18/98/89/559189889.db2.gz OKKINOJUZAGIJV-FQEVSTJZSA-N 0 0 408.458 2.087 50 0 HEAARN Nn1c(SCC(=O)Nc2ccccc2)nnc(Cc2ccc(Cl)cc2)c1=O ZINC000004854833 559192404 /nfs/dbraw/zinc/19/24/04/559192404.db2.gz NXMQCNGTLPLILA-UHFFFAOYSA-N 0 0 401.879 2.327 50 0 HEAARN O=C(c1ccc(Oc2ccccc2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000060968919 559194164 /nfs/dbraw/zinc/19/41/64/559194164.db2.gz VSCFIJSWTDEHOE-GOSISDBHSA-N 0 0 400.500 2.424 50 0 HEAARN COc1ccc2cc(CCNS(=O)(=O)c3ccc(NC(C)=O)cc3)c(=O)[nH]c2c1 ZINC000004873709 559194789 /nfs/dbraw/zinc/19/47/89/559194789.db2.gz XLQDFFBHLZTYMC-UHFFFAOYSA-N 0 0 415.471 2.016 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2N)c1 ZINC000004876613 559195462 /nfs/dbraw/zinc/19/54/62/559195462.db2.gz FNKMHTHTKNSHKL-UHFFFAOYSA-N 0 0 400.439 2.487 50 0 HEAARN O=C(CSc1nn(-c2ccccc2)c(=S)s1)N[C@H]1CCS(=O)(=O)C1 ZINC000004892946 559198753 /nfs/dbraw/zinc/19/87/53/559198753.db2.gz YNVMNQKNGDPNDN-JTQLQIEISA-N 0 0 401.560 2.059 50 0 HEAARN CN1C(=O)N(C)C(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CCSC[C@@H]32)C1=O ZINC000004914324 559203230 /nfs/dbraw/zinc/20/32/30/559203230.db2.gz NEMYAPXOUKMRMD-CYBMUJFWSA-N 0 0 413.421 2.220 50 0 HEAARN CCOCCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccccc2Cl)n(C)c1=O ZINC000004912312 559203859 /nfs/dbraw/zinc/20/38/59/559203859.db2.gz PPBXUCJDCROLPF-UHFFFAOYSA-N 0 0 415.881 2.445 50 0 HEAARN COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccnc3)C2)c(OC)c1 ZINC000004919462 559204734 /nfs/dbraw/zinc/20/47/34/559204734.db2.gz JTTXGKATGAXNDY-CQSZACIVSA-N 0 0 405.476 2.138 50 0 aggregator HEAARN CC(=O)c1ccc(NC(=O)COc2coc(CSc3nncn3C)cc2=O)cc1 ZINC000004941106 559213671 /nfs/dbraw/zinc/21/36/71/559213671.db2.gz YQBFFBCOTGCLDO-UHFFFAOYSA-N 0 0 414.443 2.281 50 0 HEAARN CCOC(CNC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2)OCC ZINC000004941599 559213689 /nfs/dbraw/zinc/21/36/89/559213689.db2.gz DIMVOSHFFPJWOC-UHFFFAOYSA-N 0 0 404.492 2.073 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCOC)C2)cc1Cl ZINC000004944027 559214675 /nfs/dbraw/zinc/21/46/75/559214675.db2.gz ROXOUIDMNVHVAA-AWEZNQCLSA-N 0 0 418.943 2.292 50 0 HEAARN CCOC(=O)Cn1c2ccc(S(=O)(=O)NCCCc3ccccc3)cc2oc1=O ZINC000004958889 559216444 /nfs/dbraw/zinc/21/64/44/559216444.db2.gz IONOPGBSFYELOB-UHFFFAOYSA-N 0 0 418.471 2.069 50 0 aggregator HEAARN CCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccccc2OC)c1N ZINC000004971793 559220912 /nfs/dbraw/zinc/22/09/12/559220912.db2.gz JWLSKQUBSJGJNP-UHFFFAOYSA-N 0 0 410.434 2.159 50 0 HEAARN COc1ccc([C@H]2N(C(=O)N(C)C)CCN2S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000004999068 559225890 /nfs/dbraw/zinc/22/58/90/559225890.db2.gz SNLQYBGCYWKCSK-IBGZPJMESA-N 0 0 419.503 2.391 50 0 HEAARN Cn1c2ccc(S(=O)(=O)N(Cc3ccco3)C(=O)c3ccco3)cc2n(C)c1=O ZINC000005015570 559228403 /nfs/dbraw/zinc/22/84/03/559228403.db2.gz GIYCGHBYNUGWPY-UHFFFAOYSA-N 0 0 415.427 2.094 50 0 HEAARN CCc1ccc(NC(=O)Cn2cnc3c(nnn3-c3cccc(OC)c3)c2=O)cc1 ZINC000005033058 559231578 /nfs/dbraw/zinc/23/15/78/559231578.db2.gz OZMCUQFKBQZONT-UHFFFAOYSA-N 0 0 404.430 2.187 50 0 HEAARN Cc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)c(C)c1 ZINC000005031981 559231974 /nfs/dbraw/zinc/23/19/74/559231974.db2.gz WNFHBDVFCDXXOO-UHFFFAOYSA-N 0 0 406.421 2.431 50 0 HEAARN CC[C@H](C)NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O ZINC000005042368 559235902 /nfs/dbraw/zinc/23/59/02/559235902.db2.gz RHWBPNDUPQNIMG-HNNXBMFYSA-N 0 0 419.547 2.487 50 0 HEAARN COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC2=O)o1 ZINC000005042885 559236095 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CCCCn1c(C(=O)Nc2ccc(OC)cc2OC)cc2c1n(C)c(=O)n(C)c2=O ZINC000011845436 559261842 /nfs/dbraw/zinc/26/18/42/559261842.db2.gz IZGYVKZQGMARHE-UHFFFAOYSA-N 0 0 414.462 2.108 50 0 HEAARN COCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1c1ccccc1C ZINC000248086020 559261876 /nfs/dbraw/zinc/26/18/76/559261876.db2.gz KSCHBTKNHTUXQY-VQTJNVASSA-N 0 0 402.516 2.162 50 0 HEAARN CCOc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858197 559262775 /nfs/dbraw/zinc/26/27/75/559262775.db2.gz LYCRCQOXRUETNH-ZDUSSCGKSA-N 0 0 424.500 2.199 50 0 HEAARN Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C ZINC000011906075 559266590 /nfs/dbraw/zinc/26/65/90/559266590.db2.gz MAAGXLQCGFBKMD-AWEZNQCLSA-N 0 0 420.512 2.201 50 0 HEAARN CC(C)c1cc(C(=O)NCCc2nc3ccccc3[nH]2)nn1[C@H]1CCS(=O)(=O)C1 ZINC000011906194 559266612 /nfs/dbraw/zinc/26/66/12/559266612.db2.gz YNWGBZITWYSCNI-AWEZNQCLSA-N 0 0 415.519 2.215 50 0 HEAARN CC(C)c1cc(C(=O)NCc2nc3ccccc3[nH]2)nn1[C@@H]1CCS(=O)(=O)C1 ZINC000011906196 559266622 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560555521 /nfs/dbraw/zinc/55/55/21/560555521.db2.gz IXWHPGXLFSFCGY-HXUWFJFHSA-N 0 0 420.469 2.346 50 0 HEAARN O=C(NC[C@H]1CCCO1)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1 ZINC000005307232 560563516 /nfs/dbraw/zinc/56/35/16/560563516.db2.gz SCCOHOHOJHOZSG-UXHICEINSA-N 0 0 405.454 2.489 50 0 HEAARN O=C(Cn1c(=O)oc2ccccc21)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1 ZINC000062022975 560567535 /nfs/dbraw/zinc/56/75/35/560567535.db2.gz HYSOSGJPNPVYMK-ZDUSSCGKSA-N 0 0 419.397 2.137 50 0 HEAARN CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccco1 ZINC000005321692 560568306 /nfs/dbraw/zinc/56/83/06/560568306.db2.gz IFORQJGZWXLHDR-SFHVURJKSA-N 0 0 413.474 2.374 50 0 HEAARN CCN(C(=O)CSc1nnc(C)n1-c1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000005358681 560571422 /nfs/dbraw/zinc/57/14/22/560571422.db2.gz GHCZXMAMQLGAOI-MRXNPFEDSA-N 0 0 408.549 2.012 50 0 HEAARN COc1cc(-c2ccc(=O)n(CC(=O)NCCc3ccccc3)n2)cc(OC)c1OC ZINC000005409365 560583769 /nfs/dbraw/zinc/58/37/69/560583769.db2.gz AYMYDJQLOUAKDV-UHFFFAOYSA-N 0 0 423.469 2.295 50 0 HEAARN CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1 ZINC000003284706 560591566 /nfs/dbraw/zinc/59/15/66/560591566.db2.gz PXLJASUUYAEGMN-MRXNPFEDSA-N 0 0 422.528 2.497 50 0 HEAARN CC(=O)Nc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 ZINC000005460906 560592863 /nfs/dbraw/zinc/59/28/63/560592863.db2.gz KPKMPSBSBRKUMD-UHFFFAOYSA-N 0 0 417.487 2.447 50 0 HEAARN O=C(NCC[C@H](CCO)c1ccccc1)C(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000206630193 560605614 /nfs/dbraw/zinc/60/56/14/560605614.db2.gz QYKVGRBIRLAPRP-GOSISDBHSA-N 0 0 409.486 2.424 50 0 HEAARN CCN(C(=O)CSc1nnc(-c2cccs2)n1CC)[C@@H]1CCS(=O)(=O)C1 ZINC000004516515 560608136 /nfs/dbraw/zinc/60/81/36/560608136.db2.gz VEGDQDNGTYFRIQ-GFCCVEGCSA-N 0 0 414.578 2.154 50 0 HEAARN CCCCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)c2ccc(Br)cc2)C1=O ZINC000005568694 560616457 /nfs/dbraw/zinc/61/64/57/560616457.db2.gz JOEBABOFGJAODX-NSHDSACASA-N 0 0 410.268 2.217 50 0 HEAARN CCCn1c(COC(=O)[C@@H]2C[C@H]2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000004958616 560617443 /nfs/dbraw/zinc/61/74/43/560617443.db2.gz RIEFSQGPJVEUHK-GDBMZVCRSA-N 0 0 421.519 2.166 50 0 HEAARN COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc(OC)c1OC ZINC000005562744 560618813 /nfs/dbraw/zinc/61/88/13/560618813.db2.gz YXLWFCCJXTTWPE-GOSISDBHSA-N 0 0 411.410 2.356 50 0 HEAARN CC(C)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000006388663 560630348 /nfs/dbraw/zinc/63/03/48/560630348.db2.gz TVMLEROIZBOQSQ-FMIVXFBMSA-N 0 0 408.520 2.332 50 0 HEAARN CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1C ZINC000005616367 560631197 /nfs/dbraw/zinc/63/11/97/560631197.db2.gz MCBIBVWIWAMQRK-NSHDSACASA-N 0 0 408.838 2.365 50 0 HEAARN O=C(CCCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCCc1ccccc1 ZINC000526052364 560639734 /nfs/dbraw/zinc/63/97/34/560639734.db2.gz BWPZIBUPCHHCSY-UXHICEINSA-N 0 0 407.514 2.323 50 0 HEAARN CCOC(=O)Cn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1 ZINC000100877357 560761218 /nfs/dbraw/zinc/76/12/18/560761218.db2.gz FJLSJWORFNLRMZ-VXPUYCOJSA-N 0 0 418.496 2.411 50 0 HEAARN Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](N3CCOCC3)/C2=C\CO)cc1 ZINC000100899393 560762209 /nfs/dbraw/zinc/76/22/09/560762209.db2.gz SRRHERAMIFVKLU-QWTUVSAPSA-N 0 0 400.500 2.453 50 0 HEAARN Cc1cc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)o2)nn1C ZINC000011693831 560773766 /nfs/dbraw/zinc/77/37/66/560773766.db2.gz DHFMHDIXZWLKJA-UHFFFAOYSA-N 0 0 409.855 2.234 50 0 HEAARN COc1ccc(C(=O)N2CCC[C@@]3(C2)NC(=O)N(Cc2ccccc2)C3=O)cc1OC ZINC000583649127 560778431 /nfs/dbraw/zinc/77/84/31/560778431.db2.gz ZCOJRQJQJWVWJJ-QHCPKHFHSA-N 0 0 423.469 2.431 50 0 HEAARN CC(=O)c1ccc(N2CCN(C(=O)c3ncn(C[C@H](O)c4ccccc4)n3)CC2)cc1 ZINC000583649147 560778435 /nfs/dbraw/zinc/77/84/35/560778435.db2.gz HSWVKONFZJKATK-NRFANRHFSA-N 0 0 419.485 2.177 50 0 HEAARN COc1ccc([C@@H](O)Cn2cnc(C(=O)N3CCN(c4cccc(C)c4)CC3)n2)cc1 ZINC000583648910 560779103 /nfs/dbraw/zinc/77/91/03/560779103.db2.gz DERLZALPMLPYRU-NRFANRHFSA-N 0 0 421.501 2.291 50 0 HEAARN CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(OC)cc1 ZINC000005688464 560784162 /nfs/dbraw/zinc/78/41/62/560784162.db2.gz JHMPTTGFHKOSLM-UHFFFAOYSA-N 0 0 406.508 2.428 50 0 HEAARN Cc1nnc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2C)s1 ZINC000012843480 560788659 /nfs/dbraw/zinc/78/86/59/560788659.db2.gz VVBLMQXBLXXIEE-MRVPVSSYSA-N 0 0 404.477 2.490 50 0 HEAARN O=c1occ(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c([O-])c1CN1CCOCC1 ZINC000101374558 560793488 /nfs/dbraw/zinc/79/34/88/560793488.db2.gz HBJRHQASCALLEU-UHFFFAOYSA-N 0 0 419.909 2.153 50 0 HEAARN O=c1cc(CN2CCN(c3ccccc3)CC2)nc2[nH]c(NCc3cccs3)nn21 ZINC000101797074 560801866 /nfs/dbraw/zinc/80/18/66/560801866.db2.gz IFYVOYNAINSGNW-UHFFFAOYSA-N 0 0 421.530 2.413 50 0 HEAARN O=C(CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)N1CCC[C@@H](c2nnc3ccccn32)C1 ZINC000101859968 560803931 /nfs/dbraw/zinc/80/39/31/560803931.db2.gz VFANGTIDDXJRNJ-ZACQAIPSSA-N 0 0 409.490 2.001 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000102129876 560808062 /nfs/dbraw/zinc/80/80/62/560808062.db2.gz LRSHCRBHYLQJPV-OKILXGFUSA-N 0 0 420.849 2.172 50 0 HEAARN C[C@@H](Nc1nc2nc(=O)n(-c3ccc4c(c3)OCO4)c(=O)c-2c[nH]1)c1ccccc1 ZINC000102331746 560810013 /nfs/dbraw/zinc/81/00/13/560810013.db2.gz RHJGNTMNUSINMS-GFCCVEGCSA-N 0 0 403.398 2.371 50 0 HEAARN COc1ccc(OC)c(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c1 ZINC000102855616 560830852 /nfs/dbraw/zinc/83/08/52/560830852.db2.gz HOQIPUDMWKGZOK-ZNFSNMQZSA-N 0 0 409.435 2.039 50 0 HEAARN O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1nc2cc3c(cc2s1)OCCO3 ZINC000103104203 560837838 /nfs/dbraw/zinc/83/78/38/560837838.db2.gz QMCDCILATDWXFP-RYUDHWBXSA-N 0 0 413.455 2.347 50 0 HEAARN C[C@@H]1CCC[C@H](NC(=O)COCC(=O)N2CCN(c3ccccc3F)CC2)[C@H]1C ZINC000103203001 560840667 /nfs/dbraw/zinc/84/06/67/560840667.db2.gz MUOGLZDEIGLLJJ-AOIWGVFYSA-N 0 0 405.514 2.432 50 0 HEAARN C[C@H](C(=O)Nc1ccccc1F)N1CCN(CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000104736635 560853518 /nfs/dbraw/zinc/85/35/18/560853518.db2.gz YLKROSPFZBZSLF-FGTMMUONSA-N 0 0 404.530 2.275 50 0 HEAARN COc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F ZINC000005728767 560855242 /nfs/dbraw/zinc/85/52/42/560855242.db2.gz OOSMCWNWLPVZAW-UHFFFAOYSA-N 0 0 410.405 2.422 50 0 biogenic HEAARN CCCC(=O)OC[C@H](O)CN(C)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000104989507 560859096 /nfs/dbraw/zinc/85/90/96/560859096.db2.gz CKCTWUKXTMNHGH-QWHCGFSZSA-N 0 0 407.536 2.245 50 0 HEAARN C[C@H](OC(=O)c1csc(S(N)(=O)=O)c1)C(=O)Nc1ccc(Cl)cc1F ZINC000018389107 560876177 /nfs/dbraw/zinc/87/61/77/560876177.db2.gz DLTGUJWWMOWMDI-ZETCQYMHSA-N 0 0 406.844 2.372 50 0 HEAARN CC(C)c1noc(CCCC(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)n1 ZINC000046788024 560878261 /nfs/dbraw/zinc/87/82/61/560878261.db2.gz NCNOTZKYJIPHJJ-UHFFFAOYSA-N 0 0 415.542 2.178 50 0 HEAARN CCN(CCNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccccc1C ZINC000046992436 560879575 /nfs/dbraw/zinc/87/95/75/560879575.db2.gz ZYHMXHKAMDSTHH-UHFFFAOYSA-N 0 0 414.531 2.018 50 0 HEAARN Cc1c(S(=O)(=O)N2CCN(Cc3cccc(F)c3F)CC2)cnn1C(F)F ZINC000036614465 560882054 /nfs/dbraw/zinc/88/20/54/560882054.db2.gz BDPCXOKUIDJKJV-UHFFFAOYSA-N 0 0 406.405 2.371 50 0 HEAARN C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1C[C@@H](C)O[C@H](C)C1 ZINC000013038829 560884749 /nfs/dbraw/zinc/88/47/49/560884749.db2.gz JLJOORNTYDQCGH-BRWVUGGUSA-N 0 0 409.552 2.297 50 0 HEAARN Cc1cccc(CC(=O)NCCn2ncc3c2ncn(Cc2ccccc2F)c3=O)c1 ZINC000012071610 560888423 /nfs/dbraw/zinc/88/84/23/560888423.db2.gz KCTJRFSCFRVCOC-UHFFFAOYSA-N 0 0 419.460 2.448 50 0 HEAARN COc1ccc(C(=O)NCCn2ncc3c2ncn(Cc2ccccc2F)c3=O)cc1 ZINC000012071537 560888437 /nfs/dbraw/zinc/88/84/37/560888437.db2.gz UEEPLFKQHGRWKO-UHFFFAOYSA-N 0 0 421.432 2.219 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N(C)C)c1 ZINC000012196614 560891557 /nfs/dbraw/zinc/89/15/57/560891557.db2.gz DDNCPCYTZKESIM-OAHLLOKOSA-N 0 0 408.476 2.014 50 0 HEAARN COc1ccc(CCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1OC ZINC000012198382 560891934 /nfs/dbraw/zinc/89/19/34/560891934.db2.gz XCJMUEKQVSKSGY-UHFFFAOYSA-N 0 0 404.488 2.352 50 0 HEAARN O=C(CCn1c(=O)oc2cc(Cl)ccc21)NCc1ccc(N2CCOCC2)nc1 ZINC000012225110 560894002 /nfs/dbraw/zinc/89/40/02/560894002.db2.gz SMIKQVDBICNWQM-UHFFFAOYSA-N 0 0 416.865 2.186 50 0 HEAARN CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc2cnccc21 ZINC000012227764 560895418 /nfs/dbraw/zinc/89/54/18/560895418.db2.gz GTBGJXDHCMLPQP-UHFFFAOYSA-N 0 0 413.455 2.265 50 0 HEAARN O=C(Nc1ccc2c(c1)OCCO2)c1cc(C2CC2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000012229859 560896117 /nfs/dbraw/zinc/89/61/17/560896117.db2.gz BWFLQIDGIRLRTB-AWEZNQCLSA-N 0 0 403.460 2.144 50 0 HEAARN Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)NC4CCCCCC4)cc32)no1 ZINC000046145498 568430493 /nfs/dbraw/zinc/43/04/93/568430493.db2.gz UDMFIUMHQHJDIY-UHFFFAOYSA-N 0 0 420.491 2.305 50 0 HEAARN COC(=O)C1(c2ccccc2)CCN(C(=O)CCS(=O)(=O)C2CCCC2)CC1 ZINC000047997105 568431651 /nfs/dbraw/zinc/43/16/51/568431651.db2.gz XZXLIPROAOBVIZ-UHFFFAOYSA-N 0 0 407.532 2.467 50 0 HEAARN CS(=O)(=O)N[C@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)C1 ZINC000048261888 568433691 /nfs/dbraw/zinc/43/36/91/568433691.db2.gz LGHARKRYWORYFS-ZDUSSCGKSA-N 0 0 414.915 2.012 50 0 HEAARN O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)c1ccc(OCc2cccnc2)cc1 ZINC000048265438 568433899 /nfs/dbraw/zinc/43/38/99/568433899.db2.gz NQEPAPFZRVVXRV-IFMALSPDSA-N 0 0 411.502 2.128 50 0 HEAARN CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)NC(=O)c2ccoc2)ccc1C ZINC000048251458 568434350 /nfs/dbraw/zinc/43/43/50/568434350.db2.gz UJNXOABOTYCNRL-AWEZNQCLSA-N 0 0 407.492 2.376 50 0 HEAARN CC(C)[C@@H]1CCCN1C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C ZINC000048286713 568434580 /nfs/dbraw/zinc/43/45/80/568434580.db2.gz BJGCBHJMBNSECL-KRWDZBQOSA-N 0 0 406.552 2.403 50 0 HEAARN O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 ZINC000048290460 568435203 /nfs/dbraw/zinc/43/52/03/568435203.db2.gz SOXPURQDQKAMBU-QGZVFWFLSA-N 0 0 414.506 2.025 50 0 HEAARN CS(=O)(=O)NC[C@H]1CCCN(C(=O)Cc2csc(Cc3ccccc3)n2)C1 ZINC000048276889 568435657 /nfs/dbraw/zinc/43/56/57/568435657.db2.gz WQTUWSYVDQJKAD-MRXNPFEDSA-N 0 0 407.561 2.064 50 0 HEAARN CNC(=O)CN1c2ccccc2C(=O)N(C)[C@]12c1cc(C(C)(C)C)ccc1NC2=O ZINC000048310438 568436619 /nfs/dbraw/zinc/43/66/19/568436619.db2.gz FOQOKWAFHWYOHJ-HSZRJFAPSA-N 0 0 406.486 2.427 50 0 HEAARN COC(=O)N(C)c1ccccc1C(=O)OCC(=O)NC(=O)NCc1cccs1 ZINC000048301375 568437520 /nfs/dbraw/zinc/43/75/20/568437520.db2.gz QBQWIQZSZFMWNX-UHFFFAOYSA-N 0 0 405.432 2.134 50 0 HEAARN C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1)C(=O)NC1CCCC1 ZINC000048302193 568437638 /nfs/dbraw/zinc/43/76/38/568437638.db2.gz HIMIHHVQDPRRRP-STQMWFEESA-N 0 0 422.323 2.366 50 0 HEAARN CN(CCCNC(=O)C(=O)Nc1cccc(-c2nnnn2C2CC2)c1)c1ccccc1 ZINC000048355332 568441389 /nfs/dbraw/zinc/44/13/89/568441389.db2.gz WHVAOYQQWUBWHB-UHFFFAOYSA-N 0 0 419.489 2.256 50 0 HEAARN Cc1ccc(N(C)S(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)cc1 ZINC000085808948 568442430 /nfs/dbraw/zinc/44/24/30/568442430.db2.gz CZVPFJQSUYTWGV-UHFFFAOYSA-N 0 0 415.475 2.434 50 0 HEAARN Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NC(C)(C)C)nc34)n2)cc1 ZINC000049006647 568444890 /nfs/dbraw/zinc/44/48/90/568444890.db2.gz FYIMLHJAPGVIBH-UHFFFAOYSA-N 0 0 406.446 2.436 50 0 HEAARN Nc1c(-c2ccccn2)nsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000049007857 568445076 /nfs/dbraw/zinc/44/50/76/568445076.db2.gz BDNSAFLSPCQWHB-UHFFFAOYSA-N 0 0 423.498 2.474 50 0 HEAARN COc1ccccc1N1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1 ZINC000049401502 568447787 /nfs/dbraw/zinc/44/77/87/568447787.db2.gz YYVKOGCMCMFCDT-UHFFFAOYSA-N 0 0 418.501 2.324 50 0 HEAARN Nc1nc(N2CCN(c3ccccc3F)CC2)ncc1C(=O)NCc1ccccc1 ZINC000049401508 568447809 /nfs/dbraw/zinc/44/78/09/568447809.db2.gz XEILBDDOIIAKEN-UHFFFAOYSA-N 0 0 406.465 2.455 50 0 HEAARN COc1cc(=O)c(C(=O)Nc2ccc(N3CCOCC3)cc2)nn1-c1cccc(F)c1 ZINC000049407650 568449183 /nfs/dbraw/zinc/44/91/83/568449183.db2.gz PICOBVOJWRKQFW-UHFFFAOYSA-N 0 0 424.432 2.469 50 0 HEAARN O=C(Cn1nc(-c2nc(-c3cccc(F)c3)no2)ccc1=O)NCc1ccccc1 ZINC000049407565 568449190 /nfs/dbraw/zinc/44/91/90/568449190.db2.gz HNVCWNPPPSNLTA-UHFFFAOYSA-N 0 0 405.389 2.416 50 0 HEAARN CC1CCN(S(=O)(=O)c2ccc3nn(Cc4cc(F)cc(F)c4)c(=O)n3c2)CC1 ZINC000049407990 568449299 /nfs/dbraw/zinc/44/92/99/568449299.db2.gz GIDHNEWGYQMNCI-UHFFFAOYSA-N 0 0 422.457 2.243 50 0 HEAARN CN(C(=O)Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O)c1ccc(F)cc1 ZINC000049409247 568449591 /nfs/dbraw/zinc/44/95/91/568449591.db2.gz UQZSXUPLBTUJFM-UHFFFAOYSA-N 0 0 421.494 2.215 50 0 HEAARN Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)n1 ZINC000012231362 568452462 /nfs/dbraw/zinc/45/24/62/568452462.db2.gz LBHGFMBUKSALDP-UHFFFAOYSA-N 0 0 416.844 2.077 50 0 HEAARN CC1(C)NC(=O)N(CC(=O)Nc2nnc(SCc3ccccc3F)s2)C1=O ZINC000049590378 568452997 /nfs/dbraw/zinc/45/29/97/568452997.db2.gz NYLSCNHBYSIHBV-UHFFFAOYSA-N 0 0 409.468 2.238 50 0 HEAARN Cc1cc(C)n(-c2nc3c(c(=O)n(Cc4cccc5ccccc54)c(=O)n3C)n2C)n1 ZINC000012231390 568453165 /nfs/dbraw/zinc/45/31/65/568453165.db2.gz ATWYENFZNJFCIS-UHFFFAOYSA-N 0 0 414.469 2.438 50 0 HEAARN Cc1cc(C)n(-c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C(C)C)n1 ZINC000012231522 568453270 /nfs/dbraw/zinc/45/32/70/568453270.db2.gz FKHNMXCXFSDLPD-UHFFFAOYSA-N 0 0 410.453 2.468 50 0 HEAARN O=C(C[C@@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCc1ccncc1 ZINC000012233265 568454440 /nfs/dbraw/zinc/45/44/40/568454440.db2.gz BUVRFKDWSQEQJN-MRXNPFEDSA-N 0 0 418.482 2.331 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(=O)n(Cc2csc(COc3ccc(F)cc3)n2)c1 ZINC000014902796 568454465 /nfs/dbraw/zinc/45/44/65/568454465.db2.gz HIJAAQHVSVJOPS-UHFFFAOYSA-N 0 0 423.491 2.322 50 0 HEAARN COc1ccc(N2CCn3c2nnc(C(=O)NCc2ccccc2Cl)c3=O)cc1 ZINC000012233938 568454774 /nfs/dbraw/zinc/45/47/74/568454774.db2.gz HAQJTIVEJWNKNW-UHFFFAOYSA-N 0 0 411.849 2.382 50 0 HEAARN O=C(Nc1nnc(-c2ccno2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012234401 568455026 /nfs/dbraw/zinc/45/50/26/568455026.db2.gz BXXVECGYLKNMQJ-UHFFFAOYSA-N 0 0 403.420 2.152 50 0 HEAARN O=C(NCc1cccs1)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1 ZINC000021150534 568461869 /nfs/dbraw/zinc/46/18/69/568461869.db2.gz JGCKSIFETHYJRF-UHFFFAOYSA-N 0 0 417.926 2.405 50 0 HEAARN O=C(NC[C@H](c1ccccc1)N1CCOCC1)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000024772134 568462288 /nfs/dbraw/zinc/46/22/88/568462288.db2.gz VNHSQUDGNHVGCN-GOSISDBHSA-N 0 0 424.469 2.486 50 0 HEAARN CCN(CC(=O)NCCNC(=O)CN(CC)Cc1cccs1)Cc1cccs1 ZINC000006879616 568463226 /nfs/dbraw/zinc/46/32/26/568463226.db2.gz ZGWQTBWIRDDRPN-UHFFFAOYSA-N 0 0 422.620 2.386 50 0 HEAARN CCOC(=O)c1nnn(-c2nonc2N)c1CNc1ccc(C)c(Br)c1 ZINC000000718694 568465933 /nfs/dbraw/zinc/46/59/33/568465933.db2.gz UJHIADNNLJNJLM-UHFFFAOYSA-N 0 0 422.243 2.092 50 0 HEAARN CCOC(=O)C1=C(CSc2nnnn2CC)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000024835046 568469955 /nfs/dbraw/zinc/46/99/55/568469955.db2.gz VDQXOAUUEZVUSF-AWEZNQCLSA-N 0 0 422.898 2.310 50 0 HEAARN O=C(Cn1cnc2c(oc3nc(-c4ccco4)c4c(c32)CCC4)c1=O)N1CCOCC1 ZINC000012322193 568470782 /nfs/dbraw/zinc/47/07/82/568470782.db2.gz SSZIDGLRAGOLNX-UHFFFAOYSA-N 0 0 420.425 2.145 50 0 HEAARN CCOC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)CC1 ZINC000000793323 568480541 /nfs/dbraw/zinc/48/05/41/568480541.db2.gz UBBBQFWALCWLDF-UHFFFAOYSA-N 0 0 416.927 2.216 50 0 HEAARN Cn1c2nc(CN3CCCCC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000000808382 568487346 /nfs/dbraw/zinc/48/73/46/568487346.db2.gz JBTALJLZNHBYKA-UHFFFAOYSA-N 0 0 401.898 2.121 50 0 HEAARN Cc1nnc2c(N3CCC(NS(=O)(=O)c4ccc(F)c(Cl)c4)CC3)nccn12 ZINC000390828116 568491532 /nfs/dbraw/zinc/49/15/32/568491532.db2.gz AAJWMYDTKPZVDF-UHFFFAOYSA-N 0 0 424.889 2.173 50 0 HEAARN COc1c2c(c(CNC(=O)c3c(F)cccc3F)c3c1C(=O)N(C)CC3)OCO2 ZINC000604404709 568492407 /nfs/dbraw/zinc/49/24/07/568492407.db2.gz JKRPSXNVDIWCPO-UHFFFAOYSA-N 0 0 404.369 2.260 50 0 HEAARN CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000000814399 568494132 /nfs/dbraw/zinc/49/41/32/568494132.db2.gz CNQUGKLNIMHOKY-QGZVFWFLSA-N 0 0 401.444 2.484 50 0 HEAARN CC(C)(CNS(=O)(=O)c1ccc(Br)cc1Cl)N1CCOCC1 ZINC000024032160 568510327 /nfs/dbraw/zinc/51/03/27/568510327.db2.gz ATUBZGSFMBHJFV-UHFFFAOYSA-N 0 0 411.749 2.492 50 0 HEAARN Cc1nn(C)c2ncc(NC(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)cc12 ZINC000024465013 568511793 /nfs/dbraw/zinc/51/17/93/568511793.db2.gz SGURZIZJAQOQKS-UHFFFAOYSA-N 0 0 419.532 2.304 50 0 HEAARN COCCNC(=O)[C@@H](C)n1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O ZINC000033267357 568512257 /nfs/dbraw/zinc/51/22/57/568512257.db2.gz BIVHZZRJFLLOAT-MRXNPFEDSA-N 0 0 420.473 2.005 50 0 HEAARN Cc1ccc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NCCN2CCOCC2)cc1 ZINC000033364301 568514474 /nfs/dbraw/zinc/51/44/74/568514474.db2.gz MKJAUSDWIYNKED-LTGZKZEYSA-N 0 0 411.477 2.353 50 0 HEAARN CC[C@H](C)NC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1 ZINC000020107511 568588187 /nfs/dbraw/zinc/58/81/87/568588187.db2.gz TUCJDFCHUWNTDV-INIZCTEOSA-N 0 0 412.625 2.062 50 0 HEAARN CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c(c1=O)SCC2 ZINC000020154920 568591025 /nfs/dbraw/zinc/59/10/25/568591025.db2.gz BPTDTFQHHMWMAB-UHFFFAOYSA-N 0 0 405.501 2.429 50 0 HEAARN COC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3cc(C)nc(C)n3)CC2)cc1 ZINC000390828022 568591562 /nfs/dbraw/zinc/59/15/62/568591562.db2.gz NMUZIVTUDRDARK-UHFFFAOYSA-N 0 0 405.476 2.112 50 0 HEAARN O=C(c1cc(-c2cccnc2)on1)N1CCC(n2nnc3ccsc3c2=O)CC1 ZINC000390829395 568591931 /nfs/dbraw/zinc/59/19/31/568591931.db2.gz DYDOMKNJOXLVMY-UHFFFAOYSA-N 0 0 408.443 2.380 50 0 HEAARN O=C(NC1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1cc(-c2ccc(F)cc2)c[nH]1 ZINC000390829664 568591945 /nfs/dbraw/zinc/59/19/45/568591945.db2.gz FTKDWQHAJCZYMD-SFHVURJKSA-N 0 0 405.495 2.202 50 0 HEAARN O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1ccc(Oc2nccs2)cc1 ZINC000390832005 568592430 /nfs/dbraw/zinc/59/24/30/568592430.db2.gz WOPDBGUUWGEMOF-AWEZNQCLSA-N 0 0 407.459 2.382 50 0 HEAARN C[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1ccncc1 ZINC000080338365 568602392 /nfs/dbraw/zinc/60/23/92/568602392.db2.gz ZYVBTAGVDUWXOA-OAHLLOKOSA-N 0 0 401.898 2.272 50 0 HEAARN COc1ccc(CCNC(=O)[C@@H](C)n2nc(C)n3c4ccoc4cc3c2=O)c(OC)c1 ZINC000020416742 568606149 /nfs/dbraw/zinc/60/61/49/568606149.db2.gz PEYVOJCMYKPKNM-CYBMUJFWSA-N 0 0 424.457 2.488 50 0 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O=C(Nc1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1[C@@H](NS(=O)(=O)c1ccccc1)C2 ZINC000096095720 568688656 /nfs/dbraw/zinc/68/86/56/568688656.db2.gz YDJDAVHNDIDTQR-XOKHGSTOSA-N 0 0 415.471 2.389 50 0 HEAARN COc1ccc(S(=O)(=O)C2CCN(C(=O)CSc3ncccn3)CC2)cc1 ZINC000096104175 568692045 /nfs/dbraw/zinc/69/20/45/568692045.db2.gz CVCWSHIBAFKCFQ-UHFFFAOYSA-N 0 0 407.517 2.042 50 0 HEAARN COc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)c(OC)c1 ZINC000096105636 568693111 /nfs/dbraw/zinc/69/31/11/568693111.db2.gz FNJQZZRZANWRMC-UHFFFAOYSA-N 0 0 423.469 2.431 50 0 HEAARN O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000012390195 568693828 /nfs/dbraw/zinc/69/38/28/568693828.db2.gz ANJPRYCXUPSZFV-UHFFFAOYSA-N 0 0 422.919 2.491 50 0 HEAARN O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1c[nH]c(=O)c2ccccc12 ZINC000096114358 568693922 /nfs/dbraw/zinc/69/39/22/568693922.db2.gz DBBSWCBUDFINIV-SFHVURJKSA-N 0 0 402.410 2.337 50 0 biogenic HEAARN CC(C)n1c(CNC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 ZINC000096114690 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Cc1c(C(=O)OCC(=O)Nc2cccc3nsnc32)sc2[nH]c(C)nc(=O)c12 ZINC000019078412 568751511 /nfs/dbraw/zinc/75/15/11/568751511.db2.gz IPFWNEXOKJHYBF-UHFFFAOYSA-N 0 0 415.456 2.402 50 0 HEAARN O=C(CCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc(Br)cc1 ZINC000021730926 568752176 /nfs/dbraw/zinc/75/21/76/568752176.db2.gz IPDPIYZIOKRGQX-UHFFFAOYSA-N 0 0 408.277 2.220 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C ZINC000253614953 568755220 /nfs/dbraw/zinc/75/52/20/568755220.db2.gz MULICLCRGFYQJF-WJBNJJDUSA-N 0 0 406.519 2.432 50 0 HEAARN CCn1c2ccccc2n(CCC(=O)OCc2cc(=O)n3c(C)csc3n2)c1=O ZINC000012457829 568755948 /nfs/dbraw/zinc/75/59/48/568755948.db2.gz OEHBEWSYAIFUSZ-UHFFFAOYSA-N 0 0 412.471 2.334 50 0 HEAARN COC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCC1)N(c1ccccc1C)C2=O ZINC000021878179 568756925 /nfs/dbraw/zinc/75/69/25/568756925.db2.gz PYVPFPCKHUMKFK-JOCHJYFZSA-N 0 0 410.474 2.456 50 0 HEAARN CCN1C(=O)c2cc(C(=O)NCc3ccccc3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021877367 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400.431 2.194 50 0 HEAARN O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000002467638 568772786 /nfs/dbraw/zinc/77/27/86/568772786.db2.gz QKRJTNTWDQPCHP-UHFFFAOYSA-N 0 0 404.423 2.401 50 0 HEAARN O=C(NCC1(Cc2nnc3ccccn32)CCCCC1)c1ccc2n[nH]c(=O)n2c1 ZINC000670416503 568772874 /nfs/dbraw/zinc/77/28/74/568772874.db2.gz OGIYALUDPBSDKB-UHFFFAOYSA-N 0 0 405.462 2.401 50 0 HEAARN COC(=O)c1ccc(S(=O)(=O)NCCc2c(C)nn(-c3ccccn3)c2C)cc1 ZINC000225583928 568774949 /nfs/dbraw/zinc/77/49/49/568774949.db2.gz WNHZOCVDFIKADF-UHFFFAOYSA-N 0 0 414.487 2.192 50 0 HEAARN CC(=O)c1ccc(CCNS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CC3)s1 ZINC000225674167 568778536 /nfs/dbraw/zinc/77/85/36/568778536.db2.gz LPAQQBWPWOSPPP-UHFFFAOYSA-N 0 0 404.513 2.307 50 0 HEAARN O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1cnn(-c2ccccc2)n1 ZINC000225771619 568781527 /nfs/dbraw/zinc/78/15/27/568781527.db2.gz GOLBLBPMRVBHMB-UHFFFAOYSA-N 0 0 411.849 2.072 50 0 HEAARN O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCCN1C(=O)c2ccccc2C1=O ZINC000002616847 568785839 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569015471 /nfs/dbraw/zinc/01/54/71/569015471.db2.gz XWLIPAKQPMKEQS-UHFFFAOYSA-N 0 0 410.411 2.239 50 0 HEAARN Cc1nn(Cc2ccc(C)cc2)c(C)c1C(=O)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000035269253 569015771 /nfs/dbraw/zinc/01/57/71/569015771.db2.gz YXYLQMNTDVZIIC-UHFFFAOYSA-N 0 0 423.561 2.237 50 0 HEAARN Cc1ccc(Cc2nnc(CCNS(=O)(=O)c3cccc4nsnc43)[nH]2)cc1 ZINC000015865246 569016569 /nfs/dbraw/zinc/01/65/69/569016569.db2.gz NCYAVAOOSIBBDA-UHFFFAOYSA-N 0 0 414.516 2.230 50 0 HEAARN C[C@@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000035277919 569016743 /nfs/dbraw/zinc/01/67/43/569016743.db2.gz VANSKINCBKMQKT-INIZCTEOSA-N 0 0 411.543 2.360 50 0 HEAARN O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000012882011 569018743 /nfs/dbraw/zinc/01/87/43/569018743.db2.gz JRVRZBQPMIPDEL-UHFFFAOYSA-N 0 0 405.495 2.474 50 0 HEAARN O=C(NCCN1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000015881614 569018821 /nfs/dbraw/zinc/01/88/21/569018821.db2.gz SRVZAXUUFDCUPV-UHFFFAOYSA-N 0 0 407.923 2.076 50 0 HEAARN CC(C)c1cnc2c(c1SCC(=O)N(C(C)C)C(C)C)c(=O)n(C)c(=O)n2C ZINC000015883524 569019392 /nfs/dbraw/zinc/01/93/92/569019392.db2.gz OUGIBWNXLORVQZ-UHFFFAOYSA-N 0 0 406.552 2.493 50 0 HEAARN CNS(=O)(=O)Cc1ccccc1CNC(=O)c1nn(-c2ccccc2)c2c1CCC2 ZINC000012885468 569019513 /nfs/dbraw/zinc/01/95/13/569019513.db2.gz KCFOFXXLRAHJNA-UHFFFAOYSA-N 0 0 424.526 2.340 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000012892615 569020248 /nfs/dbraw/zinc/02/02/48/569020248.db2.gz LAMJRWBFSBQOLQ-UHFFFAOYSA-N 0 0 416.499 2.303 50 0 HEAARN O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)C2CC2)CC1 ZINC000012898725 569020480 /nfs/dbraw/zinc/02/04/80/569020480.db2.gz WJIFSNMAVLNLOA-UHFFFAOYSA-N 0 0 407.470 2.290 50 0 HEAARN C[C@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000012912183 569021817 /nfs/dbraw/zinc/02/18/17/569021817.db2.gz VZUPNTLHSACWEW-VIFPVBQESA-N 0 0 412.427 2.084 50 0 HEAARN Cc1ccc(N2C(=O)N[C@@](NS(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1 ZINC000015935208 569023138 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HEAARN Cc1ccc(-c2noc(CN3CCN(S(=O)(=O)N4CCC(C)CC4)CC3)n2)cc1 ZINC000012933511 569025678 /nfs/dbraw/zinc/02/56/78/569025678.db2.gz IDZCBWHJRWRYEP-UHFFFAOYSA-N 0 0 419.551 2.139 50 0 HEAARN Cc1ccc(Cl)cc1NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O ZINC000012933667 569025691 /nfs/dbraw/zinc/02/56/91/569025691.db2.gz UCDLOSKDZFXOIQ-UHFFFAOYSA-N 0 0 409.895 2.233 50 0 HEAARN CCCCN(C(=O)c1cnn(-c2ccccc2)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000012947300 569029217 /nfs/dbraw/zinc/02/92/17/569029217.db2.gz XIHOFEAQANDQTC-UHFFFAOYSA-N 0 0 424.505 2.470 50 0 HEAARN COCCn1c(N)c(N(CCCOc2ccccc2)Cc2ccccc2)c(=O)[nH]c1=O ZINC000012947841 569029262 /nfs/dbraw/zinc/02/92/62/569029262.db2.gz FFWFGJLQZYHSNB-UHFFFAOYSA-N 0 0 424.501 2.241 50 0 HEAARN O=C(CN1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1)N1CCCCCC1 ZINC000035308019 569030066 /nfs/dbraw/zinc/03/00/66/569030066.db2.gz GHXFJGWSOZJYHK-UHFFFAOYSA-N 0 0 413.497 2.172 50 0 HEAARN CCOCCCNC(=S)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000016275351 569030375 /nfs/dbraw/zinc/03/03/75/569030375.db2.gz WOHSIZTZAXXFHJ-UHFFFAOYSA-N 0 0 421.588 2.447 50 0 HEAARN CCN(CC)C(=O)CN1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1 ZINC000035355165 569033520 /nfs/dbraw/zinc/03/35/20/569033520.db2.gz CMZXCOVBIXMECL-UHFFFAOYSA-N 0 0 409.596 2.403 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(F)cc1F ZINC000006230765 569033739 /nfs/dbraw/zinc/03/37/39/569033739.db2.gz BCSFSWSKLQLFDK-UHFFFAOYSA-N 0 0 412.414 2.247 50 0 HEAARN CN(CC(=O)N1CCOCC1)C(=O)CN1CCc2sccc2[C@@H]1c1cccs1 ZINC000035362758 569033759 /nfs/dbraw/zinc/03/37/59/569033759.db2.gz HNSFBXAOFPENJC-HXUWFJFHSA-N 0 0 419.572 2.074 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)CCCn2c3ccccc3c3cnn(C)c(=O)c32)C1 ZINC000035372267 569033837 /nfs/dbraw/zinc/03/38/37/569033837.db2.gz MRIYKHGFWNMMJA-INIZCTEOSA-N 0 0 424.501 2.470 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(C)c(F)c2)cn1C ZINC000035375992 569034057 /nfs/dbraw/zinc/03/40/57/569034057.db2.gz ZNICXACBAOLVHJ-INIZCTEOSA-N 0 0 423.466 2.051 50 0 HEAARN CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCc1ccc(Cl)cc1)C(=O)CO2 ZINC000035376859 569034394 /nfs/dbraw/zinc/03/43/94/569034394.db2.gz MKMVVBSGKLBODH-UHFFFAOYSA-N 0 0 401.850 2.084 50 0 HEAARN C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000035388435 569034571 /nfs/dbraw/zinc/03/45/71/569034571.db2.gz SZLOUMWZHCRIJH-KGLIPLIRSA-N 0 0 420.000 2.403 50 0 HEAARN CC(C)NC(=O)CN1c2ccc(S(=O)(=O)N3CCCCC3)cc2C(C)(C)C1=O ZINC000035398761 569035217 /nfs/dbraw/zinc/03/52/17/569035217.db2.gz DELVYHXBXFVBMX-UHFFFAOYSA-N 0 0 407.536 2.010 50 0 HEAARN CC1CCC(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 ZINC000035399953 569035359 /nfs/dbraw/zinc/03/53/59/569035359.db2.gz CBRWAVNNZNURLC-UHFFFAOYSA-N 0 0 420.000 2.403 50 0 HEAARN Cn1c(=O)n(C2CCN(C(=O)c3cc(-c4ccco4)on3)CC2)nc1C(F)(F)F ZINC000575615758 569036423 /nfs/dbraw/zinc/03/64/23/569036423.db2.gz UVPGRARSBLTWAR-UHFFFAOYSA-N 0 0 411.340 2.326 50 0 HEAARN Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Cl)cc1)OCC(=O)N2 ZINC000035451976 569037679 /nfs/dbraw/zinc/03/76/79/569037679.db2.gz PFZBEJWAJFRNKA-UHFFFAOYSA-N 0 0 423.878 2.239 50 0 HEAARN O=C(CCC(=O)N1CCC(n2c(=O)[nH]c3ncccc3c2=O)CC1)c1ccccc1 ZINC000575618851 569038269 /nfs/dbraw/zinc/03/82/69/569038269.db2.gz WQCZDAAMUXRSAX-UHFFFAOYSA-N 0 0 406.442 2.324 50 0 HEAARN O=C(Nc1nc(-c2ccccn2)cs1)N[C@@H]1CCN(c2ccc3nncn3n2)C1 ZINC000575618796 569038283 /nfs/dbraw/zinc/03/82/83/569038283.db2.gz OXPQAHIGVODZQU-GFCCVEGCSA-N 0 0 407.463 2.043 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccccc1F)NCc1nccnc1-c1cccs1 ZINC000575619902 569038766 /nfs/dbraw/zinc/03/87/66/569038766.db2.gz HNQJYIKHOGYMLN-UHFFFAOYSA-N 0 0 420.491 2.329 50 0 HEAARN COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 ZINC000035480373 569039067 /nfs/dbraw/zinc/03/90/67/569039067.db2.gz CFKKTEQOMGRJKH-UHFFFAOYSA-N 0 0 421.519 2.363 50 0 HEAARN O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1 ZINC000035485176 569039702 /nfs/dbraw/zinc/03/97/02/569039702.db2.gz BQPDFKRISBYVCV-OALUTQOASA-N 0 0 407.470 2.102 50 0 biogenic HEAARN Cc1ccc([C@H](CNC(=O)[C@@H]2CC23CCOCC3)NC(=O)[C@H]2CC23CCOCC3)o1 ZINC000225299265 569039807 /nfs/dbraw/zinc/03/98/07/569039807.db2.gz RPLGRMPZRQIKNH-KSZLIROESA-N 0 0 416.518 2.495 50 0 HEAARN O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCC[C@@H](c2nnc3ccccn32)C1 ZINC000229568450 569040546 /nfs/dbraw/zinc/04/05/46/569040546.db2.gz VFANGTIDDXJRNJ-BRWVUGGUSA-N 0 0 409.490 2.001 50 0 HEAARN Cc1c(S(=O)(=O)NCCc2nnc(Cc3ccc(C)cc3)[nH]2)cnn1C(F)F ZINC000035509283 569041091 /nfs/dbraw/zinc/04/10/91/569041091.db2.gz HSZMNERHLHQBFS-UHFFFAOYSA-N 0 0 410.450 2.125 50 0 HEAARN Cc1nnc(NC(=O)CN2CCc3nc(NC(=O)c4ccoc4)sc3C2)s1 ZINC000090582798 569041242 /nfs/dbraw/zinc/04/12/42/569041242.db2.gz YRHIKJGBPVJLAX-UHFFFAOYSA-N 0 0 404.477 2.145 50 0 HEAARN O=c1nc2nc(N3CCc4ccccc4C3)[nH]cc-2c(=O)n1Cc1ccccc1F ZINC000090591730 569041467 /nfs/dbraw/zinc/04/14/67/569041467.db2.gz ZWBXCTYOKYSNNV-UHFFFAOYSA-N 0 0 403.417 2.230 50 0 HEAARN CCn1c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2nc(C)c1=O ZINC000012973927 569041811 /nfs/dbraw/zinc/04/18/11/569041811.db2.gz CWHHFRXNNGRIPG-ZDUSSCGKSA-N 0 0 422.441 2.008 50 0 HEAARN CCCCn1c2nnc(CCC(=O)NC[C@@H]3CCCO3)n2c2ccsc2c1=O ZINC000035528740 569044046 /nfs/dbraw/zinc/04/40/46/569044046.db2.gz FIXBVCDNCKAQGC-ZDUSSCGKSA-N 0 0 403.508 2.134 50 0 HEAARN Cc1nc(-c2ccc(N3CCN(C(=O)CNC(=O)c4ccc(C)cc4)CC3)cc2)no1 ZINC000035552559 569044604 /nfs/dbraw/zinc/04/46/04/569044604.db2.gz PSPQUTOKEFGFKS-UHFFFAOYSA-N 0 0 419.485 2.432 50 0 HEAARN Cc1nc(-c2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCCC4)C3)c(C)s2)no1 ZINC000035555346 569044691 /nfs/dbraw/zinc/04/46/91/569044691.db2.gz DJUIOPLKFRTMTC-CQSZACIVSA-N 0 0 424.548 2.438 50 0 HEAARN CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(-c3noc(C)n3)cs2)CC1 ZINC000035557816 569044831 /nfs/dbraw/zinc/04/48/31/569044831.db2.gz BSLAOZQIAOTYAP-NSHDSACASA-N 0 0 412.537 2.422 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(cc(C(=O)NCc3ccc4c(c3)OCO4)n2C)c1 ZINC000035561136 569044965 /nfs/dbraw/zinc/04/49/65/569044965.db2.gz NELBKHRECLNHTI-UHFFFAOYSA-N 0 0 415.471 2.087 50 0 HEAARN CCOC(=O)c1noc2nc(C)n([C@@H](CC)C(=O)N3CCc4ccccc43)c(=O)c12 ZINC000035562464 569045123 /nfs/dbraw/zinc/04/51/23/569045123.db2.gz XKDSQVTXAFQVNE-AWEZNQCLSA-N 0 0 410.430 2.410 50 0 HEAARN CN(CC(=O)OCC(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000006379129 569045678 /nfs/dbraw/zinc/04/56/78/569045678.db2.gz PHHNLMMPDOUNQY-UHFFFAOYSA-N 0 0 416.927 2.295 50 0 HEAARN Cc1nccn1-c1cc(N2CCN(C(=O)c3ccc(Br)o3)CC2)ncn1 ZINC000035598164 569045844 /nfs/dbraw/zinc/04/58/44/569045844.db2.gz DZKNLOYLUUFDME-UHFFFAOYSA-N 0 0 417.267 2.289 50 0 HEAARN CC(C)OCCCNc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C ZINC000006389059 569046399 /nfs/dbraw/zinc/04/63/99/569046399.db2.gz KYWQVUBBELXEQT-UHFFFAOYSA-N 0 0 419.913 2.362 50 0 HEAARN Cc1nn(C)c2nc(C)cc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c12 ZINC000012980926 569046547 /nfs/dbraw/zinc/04/65/47/569046547.db2.gz SJGZWQXDSACABO-UHFFFAOYSA-N 0 0 401.492 2.396 50 0 HEAARN O=C1CN(CCc2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000036594775 569048061 /nfs/dbraw/zinc/04/80/61/569048061.db2.gz LJHMLFRYOPXKHA-RTBURBONSA-N 0 0 404.919 2.397 50 0 HEAARN NC(=O)[C@@H]1CCCN1C(=O)C1CCN(C(=O)/C=C/c2ccc(OC(F)F)cc2)CC1 ZINC000040150926 569048159 /nfs/dbraw/zinc/04/81/59/569048159.db2.gz UWDWASGSOXOJBM-JZLODUJNSA-N 0 0 421.444 2.016 50 0 HEAARN CCOC(=O)c1ccc(N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc1 ZINC000013000282 569049160 /nfs/dbraw/zinc/04/91/60/569049160.db2.gz LVWUYTXREQWKHK-UHFFFAOYSA-N 0 0 403.504 2.468 50 0 HEAARN COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C ZINC000006433315 569050716 /nfs/dbraw/zinc/05/07/16/569050716.db2.gz BAWNHWYHEVTETL-CYBMUJFWSA-N 0 0 406.460 2.130 50 0 HEAARN COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C ZINC000006433311 569050730 /nfs/dbraw/zinc/05/07/30/569050730.db2.gz BAWNHWYHEVTETL-ZDUSSCGKSA-N 0 0 406.460 2.130 50 0 HEAARN COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)cc1C(=O)OC)OCO3)OCO2 ZINC000012153845 569051991 /nfs/dbraw/zinc/05/19/91/569051991.db2.gz JMZOMFYRADAWOG-UHFFFAOYSA-N 0 0 418.354 2.401 50 0 HEAARN O=C1NC2(CCCC2)C(=O)N1CCS(=O)(=O)Oc1ccc(Br)cc1 ZINC000001793918 569053250 /nfs/dbraw/zinc/05/32/50/569053250.db2.gz WCWGWNVVSWWEST-UHFFFAOYSA-N 0 0 417.281 2.022 50 0 HEAARN C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000035729887 569053670 /nfs/dbraw/zinc/05/36/70/569053670.db2.gz BDNSQWIJMROLQK-OAHLLOKOSA-N 0 0 405.545 2.032 50 0 HEAARN C[C@H](C[S@](C)=O)N(C)C(=O)[C@H]1CCN(c2ccccc2Br)C1=O ZINC000241588497 569054743 /nfs/dbraw/zinc/05/47/43/569054743.db2.gz PDRHAWRPNVKJQE-MNDBLIDSSA-N 0 0 401.326 2.027 50 0 HEAARN COc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]21 ZINC000245310662 569055656 /nfs/dbraw/zinc/05/56/56/569055656.db2.gz JLPLDXBIQJGJAB-VBQJREDUSA-N 0 0 408.435 2.173 50 0 HEAARN Cc1nnc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)s1 ZINC000001859574 569056673 /nfs/dbraw/zinc/05/66/73/569056673.db2.gz BLRLOPAIEADCBU-UHFFFAOYSA-N 0 0 400.489 2.091 50 0 HEAARN COCCCN1C(=O)[C@H]2[C@H]3C=Cc4ccc5cccnc5c4N3[C@H](C(C)=O)[C@H]2C1=O ZINC000248375784 569057711 /nfs/dbraw/zinc/05/77/11/569057711.db2.gz BNEKGLIGCDLPSF-DOADOZAASA-N 0 0 405.454 2.046 50 0 HEAARN COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCC(NS(C)(=O)=O)CC2)c1 ZINC000054146226 569059794 /nfs/dbraw/zinc/05/97/94/569059794.db2.gz NXAHOLHLDXMOOH-HXUWFJFHSA-N 0 0 417.531 2.389 50 0 HEAARN CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(C)c(S(N)(=O)=O)c1 ZINC000026902657 569060039 /nfs/dbraw/zinc/06/00/39/569060039.db2.gz ROWODUGVWFMOTN-SCLBCKFNSA-N 0 0 403.504 2.426 50 0 HEAARN COc1cc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)cc(OC)c1 ZINC000089423987 569060233 /nfs/dbraw/zinc/06/02/33/569060233.db2.gz TWAILDIJNSZNKQ-LJQANCHMSA-N 0 0 422.441 2.287 50 0 HEAARN COc1ccc(CN(Cc2ccccc2)S(=O)(=O)N2CCC(C(N)=O)CC2)cc1 ZINC000089442375 569060545 /nfs/dbraw/zinc/06/05/45/569060545.db2.gz YYUCCHPSPHWTNP-UHFFFAOYSA-N 0 0 417.531 2.140 50 0 HEAARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccn2)c2c(=O)n(C)c(=O)n(C)c2N1 ZINC000006498361 569061434 /nfs/dbraw/zinc/06/14/34/569061434.db2.gz ZUDJUOIJGFPHGL-GOSISDBHSA-N 0 0 418.453 2.054 50 0 HEAARN O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 ZINC000016643780 569061528 /nfs/dbraw/zinc/06/15/28/569061528.db2.gz YZJAMTPEPPWQJT-UHFFFAOYSA-N 0 0 419.478 2.369 50 0 HEAARN CC(C)CN(C(=O)COC(=O)c1ccc2ncsc2c1)[C@@H]1CCS(=O)(=O)C1 ZINC000006507805 569061797 /nfs/dbraw/zinc/06/17/97/569061797.db2.gz KWESFUGUAABMNM-CQSZACIVSA-N 0 0 410.517 2.125 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)CCC2 ZINC000006540195 569064497 /nfs/dbraw/zinc/06/44/97/569064497.db2.gz NOHOZLSFBAMSJO-UHFFFAOYSA-N 0 0 416.499 2.457 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)NCC(=O)N[C@H]2CCCc3ccccc32)c1 ZINC000006547290 569064774 /nfs/dbraw/zinc/06/47/74/569064774.db2.gz VDAQIGBXKFSFNB-KRWDZBQOSA-N 0 0 404.488 2.176 50 0 HEAARN Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N(C)CC(=O)Nc1ccc(F)cc1 ZINC000006552778 569065308 /nfs/dbraw/zinc/06/53/08/569065308.db2.gz YOAICGHMDHSSHG-MRXNPFEDSA-N 0 0 414.481 2.456 50 0 HEAARN CCN1C2=C(C(=O)N(CC(=O)NC3CC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035967509 569069220 /nfs/dbraw/zinc/06/92/20/569069220.db2.gz LWGBKYGJSGXPRZ-KRWDZBQOSA-N 0 0 422.407 2.167 50 0 HEAARN O=C(CSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12)NCCc1ccccc1 ZINC000064593311 569069491 /nfs/dbraw/zinc/06/94/91/569069491.db2.gz QMAUTJUFDRVASZ-UHFFFAOYSA-N 0 0 423.473 2.470 50 0 HEAARN COc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4cncn4C)C3)C2=O)c1OC ZINC000426374439 569072568 /nfs/dbraw/zinc/07/25/68/569072568.db2.gz VWJLBNORHOAFDE-QFIPXVFZSA-N 0 0 412.490 2.092 50 0 HEAARN Cc1noc(C)c1CN1CCc2c(C(=O)NC3(C(N)=O)CCCC3)csc2C1 ZINC000426634020 569073670 /nfs/dbraw/zinc/07/36/70/569073670.db2.gz SLKVEFSUOQKJDK-UHFFFAOYSA-N 0 0 402.520 2.439 50 0 HEAARN O=C(c1cnc[nH]c1=O)N1CC[C@@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2=O ZINC000426627698 569073704 /nfs/dbraw/zinc/07/37/04/569073704.db2.gz MCSJKAMXEJBVQP-HXUWFJFHSA-N 0 0 402.401 2.115 50 0 HEAARN Cc1c(O)ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc12 ZINC000006624037 569075425 /nfs/dbraw/zinc/07/54/25/569075425.db2.gz JSDINJGUOLGFLA-CVEARBPZSA-N 0 0 420.465 2.466 50 0 biogenic HEAARN COc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)NCc1ccccn1 ZINC000006647366 569079345 /nfs/dbraw/zinc/07/93/45/569079345.db2.gz XCRAYSDVABZQKG-UHFFFAOYSA-N 0 0 411.483 2.499 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H](C)NC(=O)c2ccco2)c1 ZINC000006650219 569080508 /nfs/dbraw/zinc/08/05/08/569080508.db2.gz CRCMUVGLOCXFPL-CYBMUJFWSA-N 0 0 423.491 2.076 50 0 HEAARN O=C(Cn1c2ccsc2c(=O)n(Cc2ccc(F)cc2)c1=O)NCc1ccco1 ZINC000006679311 569087429 /nfs/dbraw/zinc/08/74/29/569087429.db2.gz QSFYYAQYTOEXDS-UHFFFAOYSA-N 0 0 413.430 2.322 50 0 HEAARN CCN(CC)C(=O)c1nn(-c2ccc(F)cc2)c(=O)n(Cc2cccc(C)c2)c1=O ZINC000036085545 569087764 /nfs/dbraw/zinc/08/77/64/569087764.db2.gz AKKBIQHFADBZID-UHFFFAOYSA-N 0 0 410.449 2.372 50 0 HEAARN CCn1c(=O)c(C(=O)NCc2cccc(F)c2)nn(-c2ccc(Cl)cc2)c1=O ZINC000036085715 569087779 /nfs/dbraw/zinc/08/77/79/569087779.db2.gz JJQVAPDHZMCWTA-UHFFFAOYSA-N 0 0 402.813 2.137 50 0 HEAARN Cc1ccc(Cn2c(=O)c(C(=O)NC3CC3)nn(-c3cccc(Cl)c3)c2=O)cc1 ZINC000036087398 569088030 /nfs/dbraw/zinc/08/80/30/569088030.db2.gz DREKNZSYXZSQEI-UHFFFAOYSA-N 0 0 410.861 2.297 50 0 HEAARN Cc1ccc(-n2nc(C(=O)NC3CC3)c(=O)n(Cc3ccccc3Cl)c2=O)cc1 ZINC000036086772 569088134 /nfs/dbraw/zinc/08/81/34/569088134.db2.gz JUAHUCCZYHWPDZ-UHFFFAOYSA-N 0 0 410.861 2.297 50 0 HEAARN Cc1ccc(-n2nc(C(=O)N3CCCC3)c(=O)n(Cc3ccccc3F)c2=O)cc1 ZINC000036086580 569088193 /nfs/dbraw/zinc/08/81/93/569088193.db2.gz NZAAJMJSYVNLKP-UHFFFAOYSA-N 0 0 408.433 2.126 50 0 HEAARN Cc1ccc(Cn2c(=O)c(C(=O)NCC3CC3)nn(-c3ccc(C)cc3)c2=O)cc1 ZINC000036086632 569088200 /nfs/dbraw/zinc/08/82/00/569088200.db2.gz QNMAMBGLFSQLPO-UHFFFAOYSA-N 0 0 404.470 2.199 50 0 HEAARN CC[C@H](C)NC(=O)c1nn(-c2cccc(OC)c2)c(=O)n(Cc2cccc(C)c2)c1=O ZINC000036087700 569088477 /nfs/dbraw/zinc/08/84/77/569088477.db2.gz ZOQGEYGTLMZPMB-INIZCTEOSA-N 0 0 422.485 2.288 50 0 HEAARN CCN(C)C(=O)c1nn(-c2cc(C)cc(C)c2)c(=O)n(Cc2ccccc2F)c1=O ZINC000036093981 569089627 /nfs/dbraw/zinc/08/96/27/569089627.db2.gz VCCZPMSAZQONNO-UHFFFAOYSA-N 0 0 410.449 2.290 50 0 HEAARN COc1cc(C)c(S(=O)(=O)N2CC(=O)N3CCc4ccccc4[C@H]3C2)cc1C ZINC000036108743 569093062 /nfs/dbraw/zinc/09/30/62/569093062.db2.gz OXPSKMOJMVMDTG-GOSISDBHSA-N 0 0 400.500 2.442 50 0 HEAARN CC[C@H](C(=O)N1CCC2(CC1)OCCO2)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064776119 569093824 /nfs/dbraw/zinc/09/38/24/569093824.db2.gz CPWACDFFRFTYBB-QGZVFWFLSA-N 0 0 410.474 2.205 50 0 HEAARN Cc1ccc(C2=C[C@H](c3ccccc3)n3nnnc3N2CC(=O)N2CCOCC2)cc1 ZINC000064792690 569096042 /nfs/dbraw/zinc/09/60/42/569096042.db2.gz RDVPVOIIHHDYIA-OAQYLSRUSA-N 0 0 416.485 2.291 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N3C[C@H](C)C[C@H](C)C3)cc2C[C@H]1C ZINC000036147284 569098680 /nfs/dbraw/zinc/09/86/80/569098680.db2.gz VGLZFGHHQICRNM-OWCLPIDISA-N 0 0 421.563 2.157 50 0 HEAARN C[C@H]1CCCN(c2nn3c(nc(=O)cc3C(=O)NCc3ccc(F)cc3)s2)C1 ZINC000064836779 569104904 /nfs/dbraw/zinc/10/49/04/569104904.db2.gz YDAXFMULFXFIKR-LBPRGKRZSA-N 0 0 401.467 2.456 50 0 HEAARN COc1cccc(CNC(=O)c2cc(=O)nc3sc(N4CCCCCC4)nn32)c1 ZINC000064836608 569104908 /nfs/dbraw/zinc/10/49/08/569104908.db2.gz YDHQHTKRCCFLRE-UHFFFAOYSA-N 0 0 413.503 2.470 50 0 HEAARN O=C(NCc1ccccc1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000006739015 569105679 /nfs/dbraw/zinc/10/56/79/569105679.db2.gz RFOZSISCIBXPPB-SJORKVTESA-N 0 0 401.513 2.297 50 0 HEAARN CC1CCN(C(=O)CCC(=O)N2CCc3cc(S(=O)(=O)NC4CC4)ccc32)CC1 ZINC000064846512 569108210 /nfs/dbraw/zinc/10/82/10/569108210.db2.gz FFUVTYMYSPVTEO-UHFFFAOYSA-N 0 0 419.547 2.055 50 0 HEAARN COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccnc3)C2)cc(OC)c1 ZINC000006745800 569108291 /nfs/dbraw/zinc/10/82/91/569108291.db2.gz PLDQZEZETDCVEQ-AWEZNQCLSA-N 0 0 405.476 2.138 50 0 HEAARN COc1ccc(C(=O)N[C@@H](C(=O)N2CCCC2)C2CCN(C(=O)C(C)C)CC2)cc1 ZINC000036210587 569111122 /nfs/dbraw/zinc/11/11/22/569111122.db2.gz ILPOCQIPXPEBMW-HXUWFJFHSA-N 0 0 415.534 2.311 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 ZINC000006755251 569112024 /nfs/dbraw/zinc/11/20/24/569112024.db2.gz OCJKYRRDOCXQJH-UHFFFAOYSA-N 0 0 407.536 2.448 50 0 HEAARN COC(=O)Cn1c(=O)c2c3c(sc2n(Cc2ccccc2)c1=O)COC(C)(C)C3 ZINC000006759774 569113342 /nfs/dbraw/zinc/11/33/42/569113342.db2.gz IFLBJIBSKRLAPM-UHFFFAOYSA-N 0 0 414.483 2.297 50 0 HEAARN Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3nccnc32)ccc1F ZINC000064874328 569114117 /nfs/dbraw/zinc/11/41/17/569114117.db2.gz FNGGBHSQEDVWJZ-UHFFFAOYSA-N 0 0 419.416 2.088 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)c(F)c1 ZINC000036227565 569114230 /nfs/dbraw/zinc/11/42/30/569114230.db2.gz NYKOLOZVNLHGAP-UHFFFAOYSA-N 0 0 413.421 2.049 50 0 HEAARN CC1CCN(C(=O)CCn2cnc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1 ZINC000064888874 569115549 /nfs/dbraw/zinc/11/55/49/569115549.db2.gz NJQQCIRQBJEMTH-UHFFFAOYSA-N 0 0 404.536 2.469 50 0 HEAARN Cc1ccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N(C)C)ccc32)c(C)c1 ZINC000064889324 569115634 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408.451 2.253 50 0 HEAARN Cc1nn(C)c(C)c1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000007083010 569217396 /nfs/dbraw/zinc/21/73/96/569217396.db2.gz OXAOKRPEJRZPQY-UHFFFAOYSA-N 0 0 417.469 2.471 50 0 HEAARN CC[C@@]1(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)CCN(C(=O)NC)C1 ZINC000065292056 569217791 /nfs/dbraw/zinc/21/77/91/569217791.db2.gz NACOPAARVWHLIL-HXUWFJFHSA-N 0 0 408.930 2.300 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CCc3nc(N4CCOCC4)ncc3C2)cc1 ZINC000065289622 569217908 /nfs/dbraw/zinc/21/79/08/569217908.db2.gz YDOZEWAIPRNKKG-MRXNPFEDSA-N 0 0 410.474 2.234 50 0 HEAARN COCCn1c2ccccc2n2nc(C(=O)N3CCc4ccccc4C3)cc2c1=O ZINC000065292502 569218291 /nfs/dbraw/zinc/21/82/91/569218291.db2.gz WCOWYNBKXQXKSH-UHFFFAOYSA-N 0 0 402.454 2.494 50 0 HEAARN COCC(=O)N1CCCN(c2nc3c(s2)c(C)nn3-c2ccc(OC)cc2)CC1 ZINC000065300012 569219481 /nfs/dbraw/zinc/21/94/81/569219481.db2.gz AINMMMKWPSZGGO-UHFFFAOYSA-N 0 0 415.519 2.484 50 0 HEAARN COc1ccc(C)cc1NC(=O)Cn1nc2nc(N3CCC[C@H](C)C3)ccn2c1=O ZINC000065307981 569219913 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Cc1ccc(CNC(=O)c2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)no2)cc1 ZINC000065319266 569222084 /nfs/dbraw/zinc/22/20/84/569222084.db2.gz BLCMRBLFOZXWIZ-UHFFFAOYSA-N 0 0 400.460 2.225 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCO[C@H](c3ccccc3)C2)cc1 ZINC000036700202 569222662 /nfs/dbraw/zinc/22/26/62/569222662.db2.gz OKQKSDBSQOCSBP-NRFANRHFSA-N 0 0 417.531 2.387 50 0 HEAARN C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000065321997 569224419 /nfs/dbraw/zinc/22/44/19/569224419.db2.gz MFSYVAUBWHRBIS-ZDUSSCGKSA-N 0 0 404.426 2.494 50 0 HEAARN COc1ccc2c(c1)CCC[C@]2(O)CNC(=O)CCS(=O)(=O)c1ccccc1 ZINC000238866243 569227544 /nfs/dbraw/zinc/22/75/44/569227544.db2.gz LVMFBHOAPBZIPI-NRFANRHFSA-N 0 0 403.500 2.199 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 ZINC000007212225 569228917 /nfs/dbraw/zinc/22/89/17/569228917.db2.gz FJFHRIBNRPBPBW-UHFFFAOYSA-N 0 0 408.545 2.307 50 0 HEAARN O=S(=O)(NCc1nnc2ccc(-c3ccsc3)nn21)c1ccc2c(c1)CCO2 ZINC000238961474 569229206 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2.195 50 0 HEAARN COC(=O)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000007779406 569309262 /nfs/dbraw/zinc/30/92/62/569309262.db2.gz ITGRYPIDRVKISI-UHFFFAOYSA-N 0 0 402.900 2.198 50 0 HEAARN COc1cc(Br)c(CC(=O)OCC(=O)NCc2ccco2)cc1OC ZINC000007802220 569311802 /nfs/dbraw/zinc/31/18/02/569311802.db2.gz QKDLDVNSDLWHGL-UHFFFAOYSA-N 0 0 412.236 2.461 50 0 HEAARN O=C(Cc1noc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000007808074 569312143 /nfs/dbraw/zinc/31/21/43/569312143.db2.gz KMKZYNMIUQJFLW-UHFFFAOYSA-N 0 0 403.435 2.043 50 0 HEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2[C@H]1c1ccccc1OC ZINC000252668830 569319169 /nfs/dbraw/zinc/31/91/69/569319169.db2.gz FRYYMGHONLMIPU-IBGZPJMESA-N 0 0 424.478 2.400 50 0 HEAARN COc1ccc(OC)c(N2C(=S)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000003643081 569321361 /nfs/dbraw/zinc/32/13/61/569321361.db2.gz MXMHXJVMUIQTIQ-IAGOWNOFSA-N 0 0 404.513 2.481 50 0 HEAARN O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NN1CCOCC1 ZINC000002261170 569325244 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CNS(=O)(=O)c1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)ccc1OC ZINC000055124419 569389981 /nfs/dbraw/zinc/38/99/81/569389981.db2.gz TVCBGEJCQGEPTM-UHFFFAOYSA-N 0 0 404.488 2.329 50 0 HEAARN CN(c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1)C1CCCCC1 ZINC000037866393 569403351 /nfs/dbraw/zinc/40/33/51/569403351.db2.gz QWLQYXBHOYOBQL-UHFFFAOYSA-N 0 0 409.490 2.086 50 0 HEAARN Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCC[C@@H](C)C3)c(=O)c2c1C ZINC000002455865 569409757 /nfs/dbraw/zinc/40/97/57/569409757.db2.gz UNXQTSCNNIBTNL-CYBMUJFWSA-N 0 0 404.536 2.230 50 0 HEAARN O=S(=O)(c1cccc2nsnc21)N1CCN(Cc2noc3ccccc32)CC1 ZINC000013346151 569410696 /nfs/dbraw/zinc/41/06/96/569410696.db2.gz ISUSXGWSLDDWOU-UHFFFAOYSA-N 0 0 415.500 2.339 50 0 HEAARN CNC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000013357310 569411525 /nfs/dbraw/zinc/41/15/25/569411525.db2.gz ADAJXUCJEVUDST-UHFFFAOYSA-N 0 0 419.478 2.225 50 0 HEAARN O=S(=O)(c1ccc(F)cc1)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccc(Cl)cc1 ZINC000013371477 569412930 /nfs/dbraw/zinc/41/29/30/569412930.db2.gz YFOCJQIPRLUHSP-IRXDYDNUSA-N 0 0 417.911 2.208 50 0 HEAARN CCOCCCNc1nnc(S(=O)(=O)[C@H](C)c2nnc(CC(C)C)o2)s1 ZINC000078806345 569420537 /nfs/dbraw/zinc/42/05/37/569420537.db2.gz PDMOMKSCPQKJEO-LLVKDONJSA-N 0 0 403.530 2.493 50 0 HEAARN CN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCC[C@H]1S(C)(=O)=O ZINC000078879518 569421476 /nfs/dbraw/zinc/42/14/76/569421476.db2.gz PGMCTRASRLTYTJ-JKSUJKDBSA-N 0 0 402.557 2.448 50 0 HEAARN Nc1nc(COC(=O)C2CCN(C(=O)c3ccco3)CC2)nc(Nc2ccccc2)n1 ZINC000019483879 569421692 /nfs/dbraw/zinc/42/16/92/569421692.db2.gz CTTQSVUGNYOLNJ-UHFFFAOYSA-N 0 0 422.445 2.386 50 0 HEAARN COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC[S@@](C)=O)CC2)cc1 ZINC000078969610 569422482 /nfs/dbraw/zinc/42/24/82/569422482.db2.gz VXMPWHKUMHIOSR-LGGPFLRQSA-N 0 0 415.559 2.371 50 0 HEAARN Cc1nn(C)c(C)c1C(=O)C(=O)N(CC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2 ZINC000078987378 569422883 /nfs/dbraw/zinc/42/28/83/569422883.db2.gz WEHFLUUSERKGGZ-UHFFFAOYSA-N 0 0 415.446 2.323 50 0 HEAARN CC1CCC(NC(=O)CN(CCN2CCCS2(=O)=O)c2cccc(F)c2)CC1 ZINC000078995773 569423155 /nfs/dbraw/zinc/42/31/55/569423155.db2.gz BXWULIXCNBXBOJ-UHFFFAOYSA-N 0 0 411.543 2.363 50 0 HEAARN CS(=O)(=O)C[C@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)c1ccccc1 ZINC000078996416 569423330 /nfs/dbraw/zinc/42/33/30/569423330.db2.gz RUZIUFVKNLKVDM-HNNXBMFYSA-N 0 0 408.911 2.246 50 0 HEAARN COCCOc1ccc(S(=O)(=O)N[C@@H](CC(=O)OC)Cc2ccccc2)cc1 ZINC000079012821 569423697 /nfs/dbraw/zinc/42/36/97/569423697.db2.gz RMKQCLPRVVJALL-QGZVFWFLSA-N 0 0 407.488 2.165 50 0 HEAARN COc1cc(CC2CN(C(=O)CSCC(=O)Nc3cc(C)on3)C2)cc(OC)c1 ZINC000079016190 569423916 /nfs/dbraw/zinc/42/39/16/569423916.db2.gz HFAHUHXJVZDRPH-UHFFFAOYSA-N 0 0 419.503 2.373 50 0 HEAARN COc1cc(CNC(=O)c2ccc3ncc(I)n3c2)ccn1 ZINC000079017796 569424037 /nfs/dbraw/zinc/42/40/37/569424037.db2.gz SUOJKFLCOGZOJS-UHFFFAOYSA-N 0 0 408.199 2.273 50 0 HEAARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@@H](C)CO[C@@H]1CCOC1 ZINC000079057731 569426076 /nfs/dbraw/zinc/42/60/76/569426076.db2.gz IUEVLRHVNOWSCX-GXFFZTMASA-N 0 0 415.416 2.003 50 0 HEAARN CC1(C)CN=C(N2CCN(C(=O)Nc3cccc(N4CCNC4=O)c3)CC2)S1 ZINC000079064580 569426364 /nfs/dbraw/zinc/42/63/64/569426364.db2.gz BSZUSQZRDYTQKL-UHFFFAOYSA-N 0 0 402.524 2.247 50 0 HEAARN CC(C)(C)c1nc(CN2CCCN(S(=O)(=O)c3ccc(Cl)nc3)CC2)no1 ZINC000079062511 569426411 /nfs/dbraw/zinc/42/64/11/569426411.db2.gz JDPSBOXHTNUDDE-UHFFFAOYSA-N 0 0 413.931 2.312 50 0 HEAARN NC(=O)NC1CCN(C(=O)[C@H](c2ccc(Br)cc2)N2CCCC2)CC1 ZINC000079097268 569427234 /nfs/dbraw/zinc/42/72/34/569427234.db2.gz GQWHJLWZTRAKKK-INIZCTEOSA-N 0 0 409.328 2.245 50 0 HEAARN CN(CC(=O)Nc1cccc(N2CCCC2=O)c1)Cc1nc(-c2cccnc2)no1 ZINC000079109447 569427875 /nfs/dbraw/zinc/42/78/75/569427875.db2.gz HTKHACKVTVZBQA-UHFFFAOYSA-N 0 0 406.446 2.329 50 0 HEAARN CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCCN2CCc3ccccc3C2)c1C ZINC000079111917 569428246 /nfs/dbraw/zinc/42/82/46/569428246.db2.gz OUPHMDNIZCFJKP-UHFFFAOYSA-N 0 0 405.520 2.145 50 0 HEAARN COc1ccc(C2=N[C@@]3(c4c[nH]c5ccccc54)C(=O)N(C)C(=O)N(C)C3=NN2)cc1 ZINC000019703367 569428758 /nfs/dbraw/zinc/42/87/58/569428758.db2.gz KLJVCKUFWMTTSL-JOCHJYFZSA-N 0 0 416.441 2.259 50 0 biogenic HEAARN Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1-n1cnnn1 ZINC000079482493 569431835 /nfs/dbraw/zinc/43/18/35/569431835.db2.gz LTMVSWVJZNCQKZ-UHFFFAOYSA-N 0 0 417.395 2.347 50 0 HEAARN CC(C)[C@@H](C(=O)N1CCN(CCc2ccccn2)CC1)N1Cc2ccccc2C1=O ZINC000079485044 569432111 /nfs/dbraw/zinc/43/21/11/569432111.db2.gz BWCFWHAFEPLHCZ-QFIPXVFZSA-N 0 0 406.530 2.449 50 0 HEAARN COCCn1cc(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c2ccccc21 ZINC000079489114 569432413 /nfs/dbraw/zinc/43/24/13/569432413.db2.gz DAJFZAMDKIJGBJ-UHFFFAOYSA-N 0 0 407.396 2.483 50 0 HEAARN COc1ccc(S(=O)(=O)CCc2noc(C(=O)NCc3ccccc3)n2)cc1 ZINC000065117658 571047175 /nfs/dbraw/zinc/04/71/75/571047175.db2.gz VRXDHFXLRWDCGZ-UHFFFAOYSA-N 0 0 401.444 2.025 50 0 HEAARN COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NC(C)C ZINC000008475933 571053114 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520522948 /nfs/dbraw/zinc/52/29/48/520522948.db2.gz HJOYNCZMPQHBFQ-LJQANCHMSA-N 0 0 424.457 2.176 50 0 HEAARN CCOC(=O)C1C(Cn2cnc3cc(F)ccc3c2=O)=NC(=O)N[C@@H]1c1ccccc1 ZINC000032829536 520527722 /nfs/dbraw/zinc/52/77/22/520527722.db2.gz VECWJZHTUHNTMD-LJQANCHMSA-N 0 0 422.416 2.407 50 0 HEAARN CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C(N)=O)c2ccccc2)ccc1F ZINC000032869134 520782994 /nfs/dbraw/zinc/78/29/94/520782994.db2.gz HUUHUHCIPGPIFK-QGZVFWFLSA-N 0 0 408.451 2.240 50 0 HEAARN CCOC(=O)N1CCN([C@H]2CCCN(C(=O)CCc3ccc4c(c3)OCO4)C2)CC1 ZINC000020598583 520962571 /nfs/dbraw/zinc/96/25/71/520962571.db2.gz ALHKNVGRIOYNBY-SFHVURJKSA-N 0 0 417.506 2.113 50 0 HEAARN CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O ZINC000040478533 521359992 /nfs/dbraw/zinc/35/99/92/521359992.db2.gz NGVFZJAMJHHQMR-UHFFFAOYSA-N 0 0 409.442 2.389 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NC[C@@H]3CCCO3)CC2)c1C ZINC000045973895 521378308 /nfs/dbraw/zinc/37/83/08/521378308.db2.gz OWTFTVFLJFNVBS-KRWDZBQOSA-N 0 0 419.522 2.346 50 0 HEAARN CCN(Cn1nc(-c2ccc(OC)cc2OC)oc1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000024096702 521470139 /nfs/dbraw/zinc/47/01/39/521470139.db2.gz JSEHIDCINGBXJH-GFCCVEGCSA-N 0 0 413.521 2.356 50 0 HEAARN CCCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3ccc4c(c3)OCCO4)cc(C3CC3)nc21 ZINC000032031745 521615168 /nfs/dbraw/zinc/61/51/68/521615168.db2.gz KKUUMCSDZROOEM-UHFFFAOYSA-N 0 0 422.441 2.396 50 0 HEAARN CCCn1c2ccc(S(N)(=O)=O)cc2n(CC(=O)Nc2cccc(Cl)c2)c1=O ZINC000032776996 521637840 /nfs/dbraw/zinc/63/78/40/521637840.db2.gz SOVNXLJUQVTNQA-UHFFFAOYSA-N 0 0 422.894 2.153 50 0 HEAARN COC(=O)c1ccc2c(c1)[nH]c(=O)n(C[C@H](C)N1CCN(c3ccccc3)CC1)c2=O ZINC000032930000 522185956 /nfs/dbraw/zinc/18/59/56/522185956.db2.gz RBADUUQODWVECC-INIZCTEOSA-N 0 0 422.485 2.099 50 0 HEAARN COc1cc(C2=NO[C@H](C(=O)Nc3cccc4ncccc43)C2)ccc1OCC(N)=O ZINC000009435880 522307223 /nfs/dbraw/zinc/30/72/23/522307223.db2.gz XKJSQPDYCGJSGE-FQEVSTJZSA-N 0 0 420.425 2.239 50 0 HEAARN CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1 ZINC000032093254 522376998 /nfs/dbraw/zinc/37/69/98/522376998.db2.gz YIGWDRAFLJHSSM-DFBGVHRSSA-N 0 0 401.916 2.180 50 0 HEAARN CC[C@@H](C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NC1CCCCCCC1 ZINC000032093058 522378116 /nfs/dbraw/zinc/37/81/16/522378116.db2.gz JGZNMIMXOZTUMR-PVAVHDDUSA-N 0 0 401.573 2.117 50 0 HEAARN COC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCN(c2ccccc2O)CC1 ZINC000044891066 522418568 /nfs/dbraw/zinc/41/85/68/522418568.db2.gz KJLPFDFXEDJJJK-UHFFFAOYSA-N 0 0 416.908 2.405 50 0 HEAARN COC(=O)c1sc2nc(C)n(C[C@H](O)COc3ccc(OC)cc3)c(=O)c2c1C ZINC000032809021 522431885 /nfs/dbraw/zinc/43/18/85/522431885.db2.gz UZKYEVHVIMSFMD-ZDUSSCGKSA-N 0 0 418.471 2.310 50 0 HEAARN COCC(=O)N1CCC(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1 ZINC000032934706 522735478 /nfs/dbraw/zinc/73/54/78/522735478.db2.gz GVTQFPRXKHEJHT-UHFFFAOYSA-N 0 0 419.485 2.302 50 0 HEAARN CC[C@@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C(=O)Nc1cc(C)on1 ZINC000032837684 523016753 /nfs/dbraw/zinc/01/67/53/523016753.db2.gz OUHPXZHTVGPGKH-OAHLLOKOSA-N 0 0 407.448 2.097 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)c3ccccc3NC1=O)CC2 ZINC000032124467 523029966 /nfs/dbraw/zinc/02/99/66/523029966.db2.gz BHHFZGPNISJHBB-KRWDZBQOSA-N 0 0 409.442 2.379 50 0 biogenic HEAARN COc1cc2ncn(CCC(=O)Nc3cccc(NC(C)=O)c3)c(=O)c2cc1OC ZINC000032094750 523070797 /nfs/dbraw/zinc/07/07/97/523070797.db2.gz XZSMZKWBAAGFDU-UHFFFAOYSA-N 0 0 410.430 2.401 50 0 HEAARN COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N4CCNC(=O)C4)ccc23)cc1 ZINC000032091273 523089226 /nfs/dbraw/zinc/08/92/26/523089226.db2.gz LKYUZUOMEQAYDJ-UHFFFAOYSA-N 0 0 422.437 2.114 50 0 biogenic HEAARN COc1ccc(-c2csc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(N)=O)cc1 ZINC000032073490 523170673 /nfs/dbraw/zinc/17/06/73/523170673.db2.gz ZXFDSPGDBGALNS-UHFFFAOYSA-N 0 0 421.478 2.434 50 0 HEAARN CCn1c(SCC(=O)N2CCN(C[C@H]3CCCO3)CC2)nnc1-c1ccccc1 ZINC000032731489 523222380 /nfs/dbraw/zinc/22/23/80/523222380.db2.gz QLMCGSALVRMDIB-GOSISDBHSA-N 0 0 415.563 2.380 50 0 HEAARN CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(=O)n(CCOc2ccccc2)n1 ZINC000027410280 523276313 /nfs/dbraw/zinc/27/63/13/523276313.db2.gz LQGDJZRBXRODTI-UHFFFAOYSA-N 0 0 421.453 2.366 50 0 HEAARN COC(=O)Cn1c(SCc2nc3c(C)cccc3c(=O)[nH]2)nc2ccccc2c1=O ZINC000032752680 523389401 /nfs/dbraw/zinc/38/94/01/523389401.db2.gz SVNBDWRBZJCOTI-UHFFFAOYSA-N 0 0 422.466 2.407 50 0 HEAARN CCn1cc(Cl)c(C(=O)N2CCC(n3c(=O)[nH]c4ccc(F)cc4c3=O)CC2)n1 ZINC000225762879 523398840 /nfs/dbraw/zinc/39/88/40/523398840.db2.gz RFAKXJKDWYPUHO-UHFFFAOYSA-N 0 0 419.844 2.176 50 0 HEAARN CN(C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)C1CCCCC1 ZINC000056923780 523780004 /nfs/dbraw/zinc/78/00/04/523780004.db2.gz HJXVQJICZCDQJO-UHFFFAOYSA-N 0 0 411.502 2.474 50 0 HEAARN CN(C(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)[C@@H]1CCCC[C@@H]1O ZINC000072437169 523790435 /nfs/dbraw/zinc/79/04/35/523790435.db2.gz JLOGJVMHJISGLQ-MOPGFXCFSA-N 0 0 412.527 2.129 50 0 HEAARN CCc1cc2oc(=O)cc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2cc1Cl ZINC000032739785 523851649 /nfs/dbraw/zinc/85/16/49/523851649.db2.gz ZFMJDXZRABHVHI-MRXNPFEDSA-N 0 0 424.950 2.314 50 0 HEAARN COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN([C@H](C(N)=O)c2ccccc2)CC1 ZINC000032815209 523938562 /nfs/dbraw/zinc/93/85/62/523938562.db2.gz OYIDBUHVUUHJOZ-OALUTQOASA-N 0 0 401.894 2.398 50 0 HEAARN C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000032764787 524160154 /nfs/dbraw/zinc/16/01/54/524160154.db2.gz CZDVOOWAQDKHQH-QZGUCNERSA-N 0 0 418.626 2.382 50 0 HEAARN COc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1 ZINC000019889692 524390318 /nfs/dbraw/zinc/39/03/18/524390318.db2.gz CGBZMCWCPSRNJJ-OAQYLSRUSA-N 0 0 407.470 2.352 50 0 HEAARN COc1ccc(NC(=O)CN2C(=O)C(=O)N(Cc3cccs3)C2=O)cc1Cl ZINC000032814377 524491483 /nfs/dbraw/zinc/49/14/83/524491483.db2.gz MHEUPSCPRDFAPR-UHFFFAOYSA-N 0 0 407.835 2.340 50 0 HEAARN Cc1cccc(N2CCN([C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)c1C ZINC000032753283 524560469 /nfs/dbraw/zinc/56/04/69/524560469.db2.gz JERMANAENVLXHE-FQEVSTJZSA-N 0 0 424.545 2.392 50 0 HEAARN COc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1CC(N)=O ZINC000032741931 524598780 /nfs/dbraw/zinc/59/87/80/524598780.db2.gz JFKOGDFVXWGZTK-UHFFFAOYSA-N 0 0 411.487 2.478 50 0 HEAARN COc1ccccc1OC[C@H](O)CN(Cc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000032624132 524682586 /nfs/dbraw/zinc/68/25/86/524682586.db2.gz KNFGYYJABSGTQK-WOJBJXKFSA-N 0 0 419.543 2.433 50 0 HEAARN Cc1cc(CN2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)on1 ZINC000032756718 524690366 /nfs/dbraw/zinc/69/03/66/524690366.db2.gz KDMNWBGRMPYVFV-UHFFFAOYSA-N 0 0 414.481 2.319 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc3ccccn32)cc1NC(C)=O ZINC000015360189 525032635 /nfs/dbraw/zinc/03/26/35/525032635.db2.gz IAELOTGEOMDUMP-INIZCTEOSA-N 0 0 415.475 2.222 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C[C@H](C)O1 ZINC000032895391 525042456 /nfs/dbraw/zinc/04/24/56/525042456.db2.gz LLNNEDOONQKNFL-OKILXGFUSA-N 0 0 407.458 2.181 50 0 HEAARN COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2nc3ccccc3s2)cc1 ZINC000032732222 525073678 /nfs/dbraw/zinc/07/36/78/525073678.db2.gz KSFIEUTUBQYUHO-GFCCVEGCSA-N 0 0 405.501 2.288 50 0 HEAARN COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 ZINC000056909762 525089783 /nfs/dbraw/zinc/08/97/83/525089783.db2.gz XKCQCBXTCUHZJB-UHFFFAOYSA-N 0 0 408.458 2.054 50 0 HEAARN C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3coc(Br)c3)CC2)C1 ZINC000032779921 525201653 /nfs/dbraw/zinc/20/16/53/525201653.db2.gz ZHHCDOTZSIZGHM-ZIAGYGMSSA-N 0 0 412.328 2.304 50 0 HEAARN COc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c32)cc1O ZINC000031811413 525270385 /nfs/dbraw/zinc/27/03/85/525270385.db2.gz ROSFRHXSUMYUIU-INIZCTEOSA-N 0 0 423.458 2.336 50 0 HEAARN Cc1ccccc1OCCN1C(=O)N[C@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O ZINC000042181109 525296620 /nfs/dbraw/zinc/29/66/20/525296620.db2.gz HWJBSRCUSKTJLH-HXUWFJFHSA-N 0 0 402.472 2.245 50 0 HEAARN Cc1ccn(-c2ccc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nn2)n1 ZINC000072116118 525558358 /nfs/dbraw/zinc/55/83/58/525558358.db2.gz VBJFHGXXUMFZQO-UHFFFAOYSA-N 0 0 412.881 2.352 50 0 HEAARN Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 ZINC000045365201 525717640 /nfs/dbraw/zinc/71/76/40/525717640.db2.gz DIVOORZMOSVALY-QGZVFWFLSA-N 0 0 401.532 2.422 50 0 HEAARN COc1cccc(-c2noc(Cn3cnc4c(nnn4-c4ccc(F)cc4)c3=O)n2)c1 ZINC000045971176 525740763 /nfs/dbraw/zinc/74/07/63/525740763.db2.gz GTSLSYLZXJFWOM-UHFFFAOYSA-N 0 0 419.376 2.223 50 0 HEAARN COc1cccc(Cn2nnc3c2ncn(CC(=O)Nc2ccccc2Cl)c3=O)c1 ZINC000044837154 526112057 /nfs/dbraw/zinc/11/20/57/526112057.db2.gz ONLJKEUWSURRLI-UHFFFAOYSA-N 0 0 424.848 2.337 50 0 HEAARN O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCC[C@@H]1c1nnc2ccccn21 ZINC000032809075 526699723 /nfs/dbraw/zinc/69/97/23/526699723.db2.gz UXHUQCOBDCZHKF-QGZVFWFLSA-N 0 0 411.487 2.247 50 0 HEAARN O=C(CN1C(=O)c2ccccc2C1=O)Nc1nn2c(nnc2-c2ccc(F)cc2)s1 ZINC000041076533 526718944 /nfs/dbraw/zinc/71/89/44/526718944.db2.gz ZCXPFIVXMOZCPS-UHFFFAOYSA-N 0 0 422.401 2.227 50 0 HEAARN O=C(CN1CCN(c2ccc(C(=O)N3CCCC3)cn2)CC1)Nc1ccc(F)cc1 ZINC000032891754 526780395 /nfs/dbraw/zinc/78/03/95/526780395.db2.gz HCQXUKNOISVDKO-UHFFFAOYSA-N 0 0 411.481 2.217 50 0 HEAARN O=C(CNC(=O)NCc1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1 ZINC000032879006 526839557 /nfs/dbraw/zinc/83/95/57/526839557.db2.gz XTGZTXAKOJWXES-UHFFFAOYSA-N 0 0 402.445 2.108 50 0 HEAARN NC(=O)Cn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nnc1C1CC1 ZINC000032894169 526912730 /nfs/dbraw/zinc/91/27/30/526912730.db2.gz SDMMAOXIUCYLSH-UHFFFAOYSA-N 0 0 414.535 2.362 50 0 HEAARN COC(CNC(=O)CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)OC ZINC000020730612 536509122 /nfs/dbraw/zinc/50/91/22/536509122.db2.gz ATHQKYBXUQHBGZ-WOJGMQOQSA-N 0 0 400.406 2.327 50 0 HEAARN Cc1nc2ccc(C(=O)OCCOc3ccc(S(N)(=O)=O)cc3)cc2nc1C ZINC000032745400 527138131 /nfs/dbraw/zinc/13/81/31/527138131.db2.gz LRDOCCUZOFLEAL-UHFFFAOYSA-N 0 0 401.444 2.130 50 0 HEAARN Cn1cc(CN(Cc2cnn(C)c2)S(=O)(=O)c2ccc(Br)cc2)cn1 ZINC000020602483 527195778 /nfs/dbraw/zinc/19/57/78/527195778.db2.gz 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CCOC(=O)C1CCN(c2ncc(S(=O)(=O)c3ccc(CC)cc3)c(N)n2)CC1 ZINC000033301991 535605347 /nfs/dbraw/zinc/60/53/47/535605347.db2.gz VGNGYLVECKENQT-UHFFFAOYSA-N 0 0 418.519 2.234 50 0 HEAARN COc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(Cl)cc2)CN=3)cc1OC ZINC000013712599 536614435 /nfs/dbraw/zinc/61/44/35/536614435.db2.gz PGAANSGJINFIQZ-ZDLGFXPLSA-N 0 0 415.902 2.464 50 0 HEAARN COc1ccc(N2C(=O)C[C@H](Nc3ccc(N4CCOCC4)cc3)C2=O)c(OC)c1 ZINC000000809599 536661259 /nfs/dbraw/zinc/66/12/59/536661259.db2.gz ZJYAYAHNSRMRDK-SFHVURJKSA-N 0 0 411.458 2.284 50 0 HEAARN COc1ccc(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC ZINC000008285007 536691652 /nfs/dbraw/zinc/69/16/52/536691652.db2.gz RNEAXGKTDMQKAA-UHFFFAOYSA-N 0 0 413.474 2.251 50 0 HEAARN COc1cccc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(OC)c3)CC2)c1 ZINC000007058819 537123986 /nfs/dbraw/zinc/12/39/86/537123986.db2.gz DHSGBGSNVRXURG-UHFFFAOYSA-N 0 0 419.503 2.173 50 0 HEAARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C ZINC000000626209 557022534 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CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(I)ccc1OC ZINC000001125427 557194902 /nfs/dbraw/zinc/19/49/02/557194902.db2.gz BFNOMNFXMYBUOH-CYBMUJFWSA-N 0 0 416.215 2.491 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1 ZINC000001150998 557211012 /nfs/dbraw/zinc/21/10/12/557211012.db2.gz MHDJPWDZPNBFMN-UHFFFAOYSA-N 0 0 406.460 2.277 50 0 HEAARN O=C(NC(=S)N1CCOCC1)c1cc(I)ccc1Cl ZINC000001172282 557224832 /nfs/dbraw/zinc/22/48/32/557224832.db2.gz BPUQNKKZSDRIJJ-UHFFFAOYSA-N 0 0 410.664 2.292 50 0 HEAARN CCCCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000001815793 557290409 /nfs/dbraw/zinc/29/04/09/557290409.db2.gz BHHMKQILDWPNQO-UHFFFAOYSA-N 0 0 416.503 2.449 50 0 HEAARN CCOCCNC(=O)CSc1nc2cc(C(=O)OCC)ccc2n1CCOC ZINC000022631499 557298275 /nfs/dbraw/zinc/29/82/75/557298275.db2.gz BPAKGNKUMAVWDV-UHFFFAOYSA-N 0 0 409.508 2.104 50 0 HEAARN CCC(CC)NC(=O)c1nnn(-c2cccc3c2CCN(c2nccc(N)n2)C3)c1C ZINC000071890384 557314884 /nfs/dbraw/zinc/31/48/84/557314884.db2.gz ADRXWVYRBVVMHJ-UHFFFAOYSA-N 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COc1cc(OC)cc([C@H]2[C@H](S(=O)(=O)NCCc3ccccc3)CON2C)c1 ZINC000034738728 557448950 /nfs/dbraw/zinc/44/89/50/557448950.db2.gz FQEPLQGIFJREEX-UXHICEINSA-N 0 0 406.504 2.153 50 0 HEAARN O=C(Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2)c1ccco1 ZINC000003310908 557472007 /nfs/dbraw/zinc/47/20/07/557472007.db2.gz JVKQMOMMRTZOGL-NSHDSACASA-N 0 0 408.501 2.389 50 0 HEAARN CC1CCC2(CC1)OC[C@@H](C(=O)N1CCN(C)CC1)N2C(=O)c1ccccc1F ZINC000034854764 557476531 /nfs/dbraw/zinc/47/65/31/557476531.db2.gz KTIKJABXCOSBHW-UEUGHCDMSA-N 0 0 403.498 2.347 50 0 HEAARN COc1ccc(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)c(OC)c1 ZINC000003620263 557494756 /nfs/dbraw/zinc/49/47/56/557494756.db2.gz GFDCHLPYIZYVSJ-UHFFFAOYSA-N 0 0 409.442 2.082 50 0 HEAARN CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOC)c2ccc(C)cc2)cc1 ZINC000003666112 557497522 /nfs/dbraw/zinc/49/75/22/557497522.db2.gz AGRNHDHLGVWTAV-UHFFFAOYSA-N 0 0 406.504 2.352 50 0 HEAARN CN(C)c1cccc2c1cccc2S(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000004362726 557546852 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Cc1ccccc1NC(=O)Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21 ZINC000020418830 558361584 /nfs/dbraw/zinc/36/15/84/558361584.db2.gz GKCMTCWDMNGFCS-UHFFFAOYSA-N 0 0 405.454 2.421 50 0 HEAARN CSc1nc2sc3c(c2c(SCC(=O)N2CCOCC2)n1)CCN(C)C3 ZINC000020443932 558363661 /nfs/dbraw/zinc/36/36/61/558363661.db2.gz BDNYESOLHNWJEK-UHFFFAOYSA-N 0 0 410.590 2.352 50 0 HEAARN C[C@@H](NC(=O)CCCn1nnnc1CN1CCC(C)CC1)c1nc2ccccc2[nH]1 ZINC000012301575 558371254 /nfs/dbraw/zinc/37/12/54/558371254.db2.gz QJWJHROICVQXAJ-MRXNPFEDSA-N 0 0 410.526 2.439 50 0 HEAARN O=C1C[C@@H](N2CCN(c3ncccn3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000020463276 558373797 /nfs/dbraw/zinc/37/37/97/558373797.db2.gz IYHJAGXQLWZOOR-OAHLLOKOSA-N 0 0 406.273 2.238 50 0 HEAARN Cn1nc(C(=O)N2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)c2ccccc2c1=O ZINC000012307733 558376156 /nfs/dbraw/zinc/37/61/56/558376156.db2.gz DYPOBXZBYUSOLF-MRXNPFEDSA-N 0 0 420.469 2.421 50 0 HEAARN Cc1cccc2[nH]c(CN(C)Cc3cnc(S(C)(=O)=O)n3C[C@H]3CCCO3)nc21 ZINC000012316861 558380276 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CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3nnc4ccccn43)C2)cc1 ZINC000013689905 558572208 /nfs/dbraw/zinc/57/22/08/558572208.db2.gz YBQWBSHMYLQRKF-INIZCTEOSA-N 0 0 414.487 2.474 50 0 HEAARN COc1cc2cc(C(=O)N[C@@H](C)C(=O)Nc3nccs3)[nH]c2c(OC)c1OC ZINC000013690601 558572644 /nfs/dbraw/zinc/57/26/44/558572644.db2.gz HEHIMLWSHWCFNK-VIFPVBQESA-N 0 0 404.448 2.407 50 0 HEAARN Cc1c(OCC(=O)N2CCN(CCO)CC2)ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000013692906 558574272 /nfs/dbraw/zinc/57/42/72/558574272.db2.gz OMSUJGYFKKLCFO-UHFFFAOYSA-N 0 0 422.481 2.284 50 0 biogenic HEAARN COc1ccc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1OC ZINC000013692994 558574440 /nfs/dbraw/zinc/57/44/40/558574440.db2.gz GWHBCOSLPIAFLD-CQSZACIVSA-N 0 0 419.503 2.391 50 0 HEAARN O=C(CSc1nccn1Cc1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000023762411 558574731 /nfs/dbraw/zinc/57/47/31/558574731.db2.gz HXTGVBHAUAUWEF-UHFFFAOYSA-N 0 0 413.503 2.309 50 0 HEAARN O=C(CCCn1c(=O)oc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023762706 558574876 /nfs/dbraw/zinc/57/48/76/558574876.db2.gz YIWFXKNFHORCPL-UHFFFAOYSA-N 0 0 423.469 2.448 50 0 HEAARN O=S(=O)(NCc1ccccc1CN1CCOCC1)c1ccc2c(c1)OCCCO2 ZINC000023844902 558577449 /nfs/dbraw/zinc/57/74/49/558577449.db2.gz IFCNUWLUGKTCDZ-UHFFFAOYSA-N 0 0 418.515 2.159 50 0 HEAARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)C(=O)N(C)C1=O)CC2 ZINC000023846608 558577649 /nfs/dbraw/zinc/57/76/49/558577649.db2.gz ONSQRYNMDGCJLL-LJQANCHMSA-N 0 0 409.442 2.029 50 0 HEAARN Cc1ccccc1Nc1nc(N)nc(CN2CCN(C(=O)c3ccccc3)CC2)n1 ZINC000023873164 558579176 /nfs/dbraw/zinc/57/91/76/558579176.db2.gz YJXYTECWJFOMBK-UHFFFAOYSA-N 0 0 403.490 2.464 50 0 HEAARN Cc1sc2nc(CN3CCOCC3)nc(-n3nnc(-c4cccnc4)n3)c2c1C ZINC000023983237 558583336 /nfs/dbraw/zinc/58/33/36/558583336.db2.gz WMDYZHORFSTLHU-UHFFFAOYSA-N 0 0 408.491 2.178 50 0 HEAARN CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000024051482 558586819 /nfs/dbraw/zinc/58/68/19/558586819.db2.gz LBLFHWUDNXUORU-QGZVFWFLSA-N 0 0 423.512 2.387 50 0 HEAARN Cc1nnc(SCC(=O)N2CCN(Cc3ccncc3)CC2)n1Cc1ccccc1 ZINC000024082910 558588160 /nfs/dbraw/zinc/58/81/60/558588160.db2.gz SLYJKJQDRGPUEQ-UHFFFAOYSA-N 0 0 422.558 2.466 50 0 HEAARN Cc1nn(C)c(C)c1C[C@@H]1[C@H](O)c2ccccc2S(=O)(=O)N1Cc1cccnc1 ZINC000013734865 558588215 /nfs/dbraw/zinc/58/82/15/558588215.db2.gz HBMBMEDFPPMTJC-TZIWHRDSSA-N 0 0 412.515 2.281 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000004455852 558590197 /nfs/dbraw/zinc/59/01/97/558590197.db2.gz KYAXOHSWBBBXLV-XEYRCQSKSA-N 0 0 405.479 2.193 50 0 HEAARN CCc1nn2c(nc(COC(=O)CCOc3ccc(C(C)=O)cc3)cc2=O)s1 ZINC000024204237 558591856 /nfs/dbraw/zinc/59/18/56/558591856.db2.gz BBWINTNJVKLTQD-UHFFFAOYSA-N 0 0 401.444 2.428 50 0 HEAARN Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000004469054 558594178 /nfs/dbraw/zinc/59/41/78/558594178.db2.gz GPGSNPYIPJHKSE-UHFFFAOYSA-N 0 0 405.428 2.069 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@@H]1c1ccc(O)cc1 ZINC000004461317 558596428 /nfs/dbraw/zinc/59/64/28/558596428.db2.gz FBUFPYCSGSXHAX-GANRHZMWSA-N 0 0 410.451 2.097 50 0 HEAARN COc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H](C)n3cncn3)cc2)cc1 ZINC000024576432 558601610 /nfs/dbraw/zinc/60/16/10/558601610.db2.gz WITYBNYFPHMEIQ-CYBMUJFWSA-N 0 0 401.448 2.287 50 0 HEAARN COc1ccc(N2C[C@@H](NC(=O)N(CCO)Cc3ccccc3)CC2=O)cc1OC ZINC000004479747 558602197 /nfs/dbraw/zinc/60/21/97/558602197.db2.gz ZIMLAPKVSPWDQO-KRWDZBQOSA-N 0 0 413.474 2.013 50 0 HEAARN CCn1ncc(C2=NC(NN[C@@H]3OC(=O)c4ccccc43)=N[C@@H](C(F)F)C2)c1C ZINC000013960835 558608821 /nfs/dbraw/zinc/60/88/21/558608821.db2.gz NZBHXHHACCFLON-NVXWUHKLSA-N 0 0 402.405 2.357 50 0 HEAARN Cc1nn(CC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)c(=O)c2ccccc12 ZINC000024756527 558610623 /nfs/dbraw/zinc/61/06/23/558610623.db2.gz NRRKBNKXTFWYPY-UHFFFAOYSA-N 0 0 419.485 2.433 50 0 HEAARN Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)no1 ZINC000014021403 558614075 /nfs/dbraw/zinc/61/40/75/558614075.db2.gz GSUGVSAMKLSYDB-UHFFFAOYSA-N 0 0 421.475 2.184 50 0 HEAARN CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1 ZINC000014042022 558615302 /nfs/dbraw/zinc/61/53/02/558615302.db2.gz QERANAAPITXGCP-UHFFFAOYSA-N 0 0 403.504 2.274 50 0 HEAARN O=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2nc(-c3ccco3)no2)CC1 ZINC000024839080 558616640 /nfs/dbraw/zinc/61/66/40/558616640.db2.gz WPBONNDDJKUHMJ-UHFFFAOYSA-N 0 0 410.402 2.114 50 0 HEAARN Cc1cccc(OCCC(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1C ZINC000024861758 558617869 /nfs/dbraw/zinc/61/78/69/558617869.db2.gz YKWVIIXRLWXEMC-UHFFFAOYSA-N 0 0 423.579 2.337 50 0 HEAARN Cn1c2c(c(=O)[nH]c1=O)n(Cc1ccc(F)cc1)c1nnc(-c3ccc(F)cc3)n12 ZINC000010965892 558618462 /nfs/dbraw/zinc/61/84/62/558618462.db2.gz NQGYILAEZUFIMA-UHFFFAOYSA-N 0 0 408.368 2.065 50 0 HEAARN COc1ccc(CCNC(=O)CCCNS(=O)(=O)c2cccs2)cc1OC ZINC000014092917 558619069 /nfs/dbraw/zinc/61/90/69/558619069.db2.gz ITSHKROXXNZMFT-UHFFFAOYSA-N 0 0 412.533 2.183 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@@H]2COc3ccccc3O2)cc1 ZINC000014094319 558619259 /nfs/dbraw/zinc/61/92/59/558619259.db2.gz ZQOVMJCREDAGTO-IBGZPJMESA-N 0 0 404.488 2.173 50 0 HEAARN CCCCn1c2nnc(-c3ccc(Br)cc3)n2c2c1c(=O)[nH]c(=O)n2C ZINC000010963830 558619901 /nfs/dbraw/zinc/61/99/01/558619901.db2.gz SIJUKAHZYXAPLA-UHFFFAOYSA-N 0 0 417.267 2.301 50 0 HEAARN O=C(CCCCc1nc2ccccc2s1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000014114702 558621363 /nfs/dbraw/zinc/62/13/63/558621363.db2.gz NTWSYKPFEAMAHG-MRXNPFEDSA-N 0 0 421.588 2.340 50 0 HEAARN CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1=NN(c2ccccc2)C(=O)CC1 ZINC000024945230 558621914 /nfs/dbraw/zinc/62/19/14/558621914.db2.gz LHBNKUZTBGLHGU-UHFFFAOYSA-N 0 0 403.442 2.455 50 0 HEAARN O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)NCCc1c[nH]c2ccccc12 ZINC000024984313 558624584 /nfs/dbraw/zinc/62/45/84/558624584.db2.gz ONLWZYZMAIJQPT-HXUWFJFHSA-N 0 0 404.470 2.380 50 0 HEAARN CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)OCCO3)c1 ZINC000024994912 558626551 /nfs/dbraw/zinc/62/65/51/558626551.db2.gz AVEPVEDLYWZCKK-UHFFFAOYSA-N 0 0 416.499 2.491 50 0 HEAARN COC(=O)C[C@@H]1C(=O)NCCN1C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1 ZINC000025022222 558627344 /nfs/dbraw/zinc/62/73/44/558627344.db2.gz MECIYGXHETYZDH-MASHWEEQSA-N 0 0 404.772 2.262 50 0 HEAARN Cc1cc(C)c(NC(=O)CNC(=O)c2sccc2S(=O)(=O)NC2CC2)c(C)c1 ZINC000025041851 558627725 /nfs/dbraw/zinc/62/77/25/558627725.db2.gz VPWWKFWSZQBSDD-UHFFFAOYSA-N 0 0 421.544 2.483 50 0 HEAARN O=C(CCNC(=O)c1ccco1)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 ZINC000014180258 558628022 /nfs/dbraw/zinc/62/80/22/558628022.db2.gz OZDBXGOHKXOJJT-LJQANCHMSA-N 0 0 411.458 2.206 50 0 HEAARN COc1ccc(Oc2cc(NCC(=O)N[C@H]3CCS(=O)(=O)C3)ccc2OC)cc1 ZINC000025053064 558629043 /nfs/dbraw/zinc/62/90/43/558629043.db2.gz UUEOXGRYPQBHHK-HNNXBMFYSA-N 0 0 420.487 2.211 50 0 HEAARN C[C@@H](C(=O)Nc1ccc(F)cc1)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000014185148 558630207 /nfs/dbraw/zinc/63/02/07/558630207.db2.gz SVTIPWVLWWSZGT-SFHVURJKSA-N 0 0 412.509 2.429 50 0 HEAARN CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)C2=O ZINC000004513537 558631178 /nfs/dbraw/zinc/63/11/78/558631178.db2.gz ZYDSARBFVSSXTP-UHFFFAOYSA-N 0 0 400.479 2.218 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)Nc2ccc(F)c(C(N)=O)c2)c1 ZINC000025145669 558632696 /nfs/dbraw/zinc/63/26/96/558632696.db2.gz SWBBMXOKRGGZDW-UHFFFAOYSA-N 0 0 423.466 2.216 50 0 HEAARN CN1c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2OCC(C)(C)C1=O ZINC000010972074 558632965 /nfs/dbraw/zinc/63/29/65/558632965.db2.gz LICBEUVDUBNFHB-UHFFFAOYSA-N 0 0 407.426 2.303 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3occc3C(=O)OC)n2c1 ZINC000025166353 558633520 /nfs/dbraw/zinc/63/35/20/558633520.db2.gz VREXMBIVBFNKIY-UHFFFAOYSA-N 0 0 424.504 2.432 50 0 HEAARN CCCCN(C(=O)COC(=O)CSc1ccccc1F)[C@H]1CCS(=O)(=O)C1 ZINC000014199782 558635745 /nfs/dbraw/zinc/63/57/45/558635745.db2.gz RUQPULJNZSHDES-AWEZNQCLSA-N 0 0 417.524 2.277 50 0 HEAARN CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)ccc1=O ZINC000014199901 558635775 /nfs/dbraw/zinc/63/57/75/558635775.db2.gz NKFNOHYHCSCBOR-UHFFFAOYSA-N 0 0 418.519 2.470 50 0 HEAARN O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCCc1ccc(OC(F)F)cc1 ZINC000014201183 558636786 /nfs/dbraw/zinc/63/67/86/558636786.db2.gz NMIDGTCUEGHZGW-UHFFFAOYSA-N 0 0 403.385 2.040 50 0 HEAARN Cc1cc(S(=O)(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c(C)s1 ZINC000025368760 558639116 /nfs/dbraw/zinc/63/91/16/558639116.db2.gz ZEMWDWVQFKMZNE-UHFFFAOYSA-N 0 0 409.533 2.436 50 0 HEAARN O=C(CCc1nc2ccccc2c(=O)[nH]1)NC[C@H](c1cccs1)N1CCOCC1 ZINC000014229265 558639458 /nfs/dbraw/zinc/63/94/58/558639458.db2.gz OYKBVUVJQUXBMH-QGZVFWFLSA-N 0 0 412.515 2.107 50 0 HEAARN CN1C(=O)CO[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1ccccc1F ZINC000072241536 558639648 /nfs/dbraw/zinc/63/96/48/558639648.db2.gz QYMAVTHQKWVFJF-VXKWHMMOSA-N 0 0 411.477 2.068 50 0 HEAARN CCOc1ccc2c(c1)n(CN1CCC[C@@H](O)C1)c(=S)n2CN1CCC[C@@H](O)C1 ZINC000025392005 558639982 /nfs/dbraw/zinc/63/99/82/558639982.db2.gz PATYJBMIANBGNX-IAGOWNOFSA-N 0 0 420.579 2.399 50 0 HEAARN CCN(CC)C(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)CC1 ZINC000060215833 558644190 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421.453 2.342 50 0 HEAARN COC(=O)C[C@H](C)N1CCN(C(=O)COc2ccccc2OCC(F)(F)F)CC1 ZINC000072309326 558773008 /nfs/dbraw/zinc/77/30/08/558773008.db2.gz ZSFGJQNXOSWDPB-AWEZNQCLSA-N 0 0 418.412 2.102 50 0 HEAARN O=C(Nc1nc2ccc(Br)cn2n1)C1CCN(c2ncccn2)CC1 ZINC000072310549 558777640 /nfs/dbraw/zinc/77/76/40/558777640.db2.gz JTSSRDRZWUOQKA-UHFFFAOYSA-N 0 0 402.256 2.137 50 0 HEAARN CCN1CCN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000020350956 558778146 /nfs/dbraw/zinc/77/81/46/558778146.db2.gz JKAXUDSHNMVUEF-UHFFFAOYSA-N 0 0 419.522 2.181 50 0 HEAARN CC(C)(C)NC(=O)c1cccc(NC(=O)N2CCC[C@@H]2C(=O)N2CCOCC2)c1 ZINC000072309853 558778425 /nfs/dbraw/zinc/77/84/25/558778425.db2.gz NHQCWKICRFLDGP-QGZVFWFLSA-N 0 0 402.495 2.070 50 0 HEAARN COCCn1ccc2c(OCC(=O)Nc3ccc(C(=O)OC)cc3)cccc2c1=O ZINC000004584307 558778814 /nfs/dbraw/zinc/77/88/14/558778814.db2.gz IGKFMQWGXPMXHV-UHFFFAOYSA-N 0 0 410.426 2.452 50 0 HEAARN CCOc1ccc(/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC ZINC000016248033 558780736 /nfs/dbraw/zinc/78/07/36/558780736.db2.gz XXIGCRSSAYPTAQ-ATVHPVEESA-N 0 0 407.451 2.133 50 0 HEAARN CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)CC(C)(C)C)CC2)C1=O ZINC000004586083 558781577 /nfs/dbraw/zinc/78/15/77/558781577.db2.gz OUBMWBDZRRAJLR-UHFFFAOYSA-N 0 0 414.550 2.226 50 0 HEAARN C[C@H](NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000034859843 558785725 /nfs/dbraw/zinc/78/57/25/558785725.db2.gz UJKQOHXPEBPBLR-IRXDYDNUSA-N 0 0 419.522 2.398 50 0 HEAARN CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCC(F)(F)F)CC2)cc1 ZINC000034898216 558787314 /nfs/dbraw/zinc/78/73/14/558787314.db2.gz DRWYBCIZJOKOBV-AWEZNQCLSA-N 0 0 421.485 2.185 50 0 HEAARN CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)CC1 ZINC000035349240 558790362 /nfs/dbraw/zinc/79/03/62/558790362.db2.gz RXPURQGNAVTWCC-UHFFFAOYSA-N 0 0 414.936 2.109 50 0 HEAARN COc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)cc(OC)c1 ZINC000016462702 558792604 /nfs/dbraw/zinc/79/26/04/558792604.db2.gz IMGSGIVSBQADEQ-HXUWFJFHSA-N 0 0 419.384 2.388 50 0 HEAARN Cn1c(CCN2CCOCC2)nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21 ZINC000035855469 558795412 /nfs/dbraw/zinc/79/54/12/558795412.db2.gz OGUKASVTMTUXDU-UHFFFAOYSA-N 0 0 418.494 2.388 50 0 HEAARN Cc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000016617393 558796797 /nfs/dbraw/zinc/79/67/97/558796797.db2.gz FYDPSFGVCSZBKO-UHFFFAOYSA-N 0 0 412.431 2.140 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C)c1 ZINC000036270252 558798758 /nfs/dbraw/zinc/79/87/58/558798758.db2.gz FKHZTFTZHDGEDX-UHFFFAOYSA-N 0 0 405.495 2.388 50 0 HEAARN COCCCOC1CN(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C1 ZINC000072312026 558798921 /nfs/dbraw/zinc/79/89/21/558798921.db2.gz OOVWVIAZYWHAIW-ZDUSSCGKSA-N 0 0 410.536 2.335 50 0 HEAARN Cc1ccccc1[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000032978738 558803803 /nfs/dbraw/zinc/80/38/03/558803803.db2.gz AZJRIBZYGMOVNW-KRWDZBQOSA-N 0 0 401.532 2.422 50 0 HEAARN COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)C[C@@H]2OC(=O)c3ccccc32)cc1 ZINC000032981966 558804092 /nfs/dbraw/zinc/80/40/92/558804092.db2.gz MTGXHAQCKFMTIH-UGSOOPFHSA-N 0 0 418.471 2.240 50 0 HEAARN COc1ccccc1CCNC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O ZINC000032986569 558806630 /nfs/dbraw/zinc/80/66/30/558806630.db2.gz KNTMNWVSVRSSII-NRFANRHFSA-N 0 0 413.499 2.358 50 0 HEAARN O=C(c1ccccc1C(F)(F)F)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 ZINC000038522479 558811737 /nfs/dbraw/zinc/81/17/37/558811737.db2.gz FELUZNWCBPFVJJ-UHFFFAOYSA-N 0 0 421.423 2.294 50 0 HEAARN O=S(=O)(c1ccccc1F)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 ZINC000038530917 558812483 /nfs/dbraw/zinc/81/24/83/558812483.db2.gz TYSBWCFSFKXLAJ-UHFFFAOYSA-N 0 0 405.499 2.117 50 0 HEAARN CCOC(=O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OCC)c1Cl ZINC000039333568 558820236 /nfs/dbraw/zinc/82/02/36/558820236.db2.gz KFGFHWFCZFBTOQ-UHFFFAOYSA-N 0 0 410.732 2.362 50 0 HEAARN CCOC(=O)CN(C)Cc1cnc(S(=O)(=O)CC)n1CCCc1ccccc1 ZINC000039364189 558820494 /nfs/dbraw/zinc/82/04/94/558820494.db2.gz LSLGPVZDIKXPBA-UHFFFAOYSA-N 0 0 407.536 2.304 50 0 HEAARN Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)[nH]c(N2c3ccccc3C[C@H]2C)n1 ZINC000039383770 558820710 /nfs/dbraw/zinc/82/07/10/558820710.db2.gz RTUHESIWASVTFY-OAHLLOKOSA-N 0 0 417.517 2.370 50 0 HEAARN COCCn1c2ncccc2nc1[C@@H]1CCN(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000065285278 558827002 /nfs/dbraw/zinc/82/70/02/558827002.db2.gz MTCOSVNONLULIZ-OAHLLOKOSA-N 0 0 416.503 2.265 50 0 HEAARN NC(=O)[C@H]1CCCN(c2nc(CN3CCOCC3)nc3sc4c(c32)CCCC4)C1 ZINC000033012151 558831304 /nfs/dbraw/zinc/83/13/04/558831304.db2.gz IJMVZSWGTRZQNR-AWEZNQCLSA-N 0 0 415.563 2.104 50 0 HEAARN COc1ccccc1N1CCN([C@@H]2CC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)CC1 ZINC000018195413 558833065 /nfs/dbraw/zinc/83/30/65/558833065.db2.gz VIQJNXMPHAVVIZ-HXUWFJFHSA-N 0 0 422.485 2.108 50 0 HEAARN CCn1nnc2cc(C(=O)NCc3ccc(CS(=O)(=O)NC(C)C)cc3)ccc21 ZINC000010639504 558833434 /nfs/dbraw/zinc/83/34/34/558833434.db2.gz JEVRYRKIOWPRLG-UHFFFAOYSA-N 0 0 415.519 2.209 50 0 HEAARN CC(C)(C)OC(=O)NCC1CCN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)CC1 ZINC000060319918 558834526 /nfs/dbraw/zinc/83/45/26/558834526.db2.gz GFHNSRUQBZHGFK-SFHVURJKSA-N 0 0 414.510 2.220 50 0 HEAARN COC(=O)c1ccccc1S(=O)(=O)Nc1cc2c(cc1Cl)n(C)c(=O)n2C ZINC000046009489 558839067 /nfs/dbraw/zinc/83/90/67/558839067.db2.gz OSTAUQTYAFWGPJ-UHFFFAOYSA-N 0 0 409.851 2.118 50 0 HEAARN Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cccc1C(N)=O ZINC000046709442 558841021 /nfs/dbraw/zinc/84/10/21/558841021.db2.gz KUMSLBKRHKXKML-CYBMUJFWSA-N 0 0 407.517 2.195 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccc(OC)c(OC)c3)n2)cc1 ZINC000049549237 558850152 /nfs/dbraw/zinc/85/01/52/558850152.db2.gz AKVDGVQIVYQDFT-UHFFFAOYSA-N 0 0 409.442 2.253 50 0 HEAARN CCN1CCN(Cc2cnc(S(=O)(=O)CC3CCCCC3)n2CCOC)CC1 ZINC000019220284 558851662 /nfs/dbraw/zinc/85/16/62/558851662.db2.gz LAFBERANLQRZJL-UHFFFAOYSA-N 0 0 412.600 2.021 50 0 HEAARN COc1cccc(OCc2cc(C(=O)N3CCC[C@H](CN4CCOCC4)C3)no2)c1 ZINC000019226046 558852518 /nfs/dbraw/zinc/85/25/18/558852518.db2.gz TVFXGXSXVRUMPM-QGZVFWFLSA-N 0 0 415.490 2.447 50 0 HEAARN COc1cccc(OCc2cc(C(=O)N3CCC[C@@H](CN4CCOCC4)C3)no2)c1 ZINC000019226039 558852573 /nfs/dbraw/zinc/85/25/73/558852573.db2.gz TVFXGXSXVRUMPM-KRWDZBQOSA-N 0 0 415.490 2.447 50 0 HEAARN C[C@@H]1Oc2ccccc2N(CC(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)C1=O ZINC000046352914 558859213 /nfs/dbraw/zinc/85/92/13/558859213.db2.gz LXDRRTBMOKMUSX-DOTOQJQBSA-N 0 0 409.490 2.482 50 0 HEAARN COc1ccc(CN2CCN(Cc3cccc4nonc43)C[C@@H]2CCO)c(F)c1 ZINC000019299893 558866103 /nfs/dbraw/zinc/86/61/03/558866103.db2.gz GESNMDXMYBCURD-KRWDZBQOSA-N 0 0 400.454 2.439 50 0 HEAARN CCCNC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 ZINC000033040297 558869717 /nfs/dbraw/zinc/86/97/17/558869717.db2.gz FSSRLKQSFUBBOZ-UHFFFAOYSA-N 0 0 410.540 2.229 50 0 HEAARN Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)CSc3nncn3C)C2)CC1 ZINC000055183220 558875302 /nfs/dbraw/zinc/87/53/02/558875302.db2.gz SUNLTCOKCXUVLM-SFHVURJKSA-N 0 0 414.579 2.029 50 0 HEAARN COCCCn1c(CN2CCC[C@@H](C(=O)c3ccccc3)C2)cnc1S(C)(=O)=O ZINC000055183336 558875308 /nfs/dbraw/zinc/87/53/08/558875308.db2.gz QYKXPISIOZFDCB-GOSISDBHSA-N 0 0 419.547 2.418 50 0 HEAARN CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2C)cc1 ZINC000055408870 558881080 /nfs/dbraw/zinc/88/10/80/558881080.db2.gz LVHQJKRJURAUHH-VQTJNVASSA-N 0 0 407.557 2.287 50 0 HEAARN O=c1ccc(-c2ccc(Cl)cc2)nn1CCCNS(=O)(=O)c1cccnc1 ZINC000013799222 558881470 /nfs/dbraw/zinc/88/14/70/558881470.db2.gz CZQULTKBBAZUSF-UHFFFAOYSA-N 0 0 404.879 2.327 50 0 HEAARN COc1cccc(C(=O)NCCNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1OC ZINC000013854418 558887068 /nfs/dbraw/zinc/88/70/68/558887068.db2.gz BWKCWOXRQXVZRU-UHFFFAOYSA-N 0 0 413.474 2.458 50 0 HEAARN Cc1c(-c2ccccc2)n(-c2cccc(O)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 ZINC000004626126 558890196 /nfs/dbraw/zinc/89/01/96/558890196.db2.gz QNQBZYZBIMXLJN-UHFFFAOYSA-N 0 0 401.426 2.357 50 0 HEAARN Cc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2ccc(O)cc2)cc1 ZINC000004626170 558890433 /nfs/dbraw/zinc/89/04/33/558890433.db2.gz CMDMDOHUGVKSGV-UHFFFAOYSA-N 0 0 401.426 2.357 50 0 HEAARN Cc1ccc(C2=NN(Cc3ccccc3)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)cc1 ZINC000004626218 558890655 /nfs/dbraw/zinc/89/06/55/558890655.db2.gz VTXINAWLEZZGAF-UHFFFAOYSA-N 0 0 414.469 2.167 50 0 HEAARN COc1ccc(CC(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1OC ZINC000011154451 558897012 /nfs/dbraw/zinc/89/70/12/558897012.db2.gz XDVIKPKCLVUCFU-UHFFFAOYSA-N 0 0 418.515 2.216 50 0 HEAARN CC(C)[C@@H]1CN(C(=O)c2cccnc2N2CCOCC2)CCC(=O)N1CC1CC1 ZINC000071757104 558909809 /nfs/dbraw/zinc/90/98/09/558909809.db2.gz NVSOHPJFHLCCCC-IBGZPJMESA-N 0 0 400.523 2.027 50 0 HEAARN Cc1cccn2c(CN(C)[C@H](C)C(N)=O)c(C(=O)N(C)CCc3ccccc3)nc12 ZINC000071759154 558909913 /nfs/dbraw/zinc/90/99/13/558909913.db2.gz YHVRKIALXWTMDQ-QGZVFWFLSA-N 0 0 407.518 2.263 50 0 HEAARN CCCNC(=O)C[C@H](C(N)=O)N(CCC)C(=O)[C@@H](C)Oc1ccc(Cl)cc1C ZINC000058289550 558916707 /nfs/dbraw/zinc/91/67/07/558916707.db2.gz JGMSTEUFISPTEB-GDBMZVCRSA-N 0 0 411.930 2.425 50 0 HEAARN COc1ccc(N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc(C(C)=O)c2)cc1 ZINC000058377176 558922574 /nfs/dbraw/zinc/92/25/74/558922574.db2.gz LQUNOEKGCGAWOO-QGZVFWFLSA-N 0 0 423.512 2.280 50 0 HEAARN Cc1ccc(CCNC(=O)c2nc(Cn3c(C)nc4ccccc4c3=O)no2)cc1 ZINC000033255808 558923471 /nfs/dbraw/zinc/92/34/71/558923471.db2.gz OGPUNGUCQKERSX-UHFFFAOYSA-N 0 0 403.442 2.417 50 0 HEAARN CCN1CCN(C(=O)COCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1 ZINC000033256924 558923908 /nfs/dbraw/zinc/92/39/08/558923908.db2.gz KOKOLEIWYZSTIV-UHFFFAOYSA-N 0 0 423.926 2.125 50 0 HEAARN CS(=O)(=O)N1CCC[C@H](C(=O)NC2(c3ccc(Br)cc3)CC2)C1 ZINC000058418882 558925629 /nfs/dbraw/zinc/92/56/29/558925629.db2.gz IVMZAJAEOJSTFA-LBPRGKRZSA-N 0 0 401.326 2.226 50 0 HEAARN CN(C)S(=O)(=O)N1CCC(C(=O)NCCCc2cccc3ccccc32)CC1 ZINC000072115617 558926625 /nfs/dbraw/zinc/92/66/25/558926625.db2.gz IXADLQLYOHMJOM-UHFFFAOYSA-N 0 0 403.548 2.407 50 0 HEAARN CCc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc1 ZINC000072117549 558927481 /nfs/dbraw/zinc/92/74/81/558927481.db2.gz KVVFYEJTCKHCDM-UHFFFAOYSA-N 0 0 412.519 2.044 50 0 HEAARN CCOc1ccccc1NC(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 ZINC000072119104 558927739 /nfs/dbraw/zinc/92/77/39/558927739.db2.gz XRYNLADUCHFQTE-UHFFFAOYSA-N 0 0 412.494 2.066 50 0 HEAARN C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1 ZINC000058489083 558928174 /nfs/dbraw/zinc/92/81/74/558928174.db2.gz WJKBJDICAORBEC-LIRRHRJNSA-N 0 0 423.469 2.362 50 0 HEAARN COc1ccc(F)c(C[N@H+]2C[C@H](C(=O)NCc3ccccn3)C[C@H](C(=O)[O-])C2)c1 ZINC000072154523 558929799 /nfs/dbraw/zinc/92/97/99/558929799.db2.gz ZLZWYLLWXFFHSE-CVEARBPZSA-N 0 0 401.438 2.068 50 0 HEAARN CCOC(=O)c1noc2nc(C)n(CC(=O)Nc3cc(Cl)ccc3C)c(=O)c12 ZINC000033059451 558948145 /nfs/dbraw/zinc/94/81/45/558948145.db2.gz NMKRYTBKUUPGGA-UHFFFAOYSA-N 0 0 404.810 2.470 50 0 HEAARN CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N(C)CC2CCCCC2)c1 ZINC000022990006 558951187 /nfs/dbraw/zinc/95/11/87/558951187.db2.gz INJIAOZLLBNOOA-UHFFFAOYSA-N 0 0 423.579 2.486 50 0 HEAARN COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)[nH]n2)cc1S(N)(=O)=O ZINC000021806168 558951937 /nfs/dbraw/zinc/95/19/37/558951937.db2.gz NCJPAXZGEJYNFC-UHFFFAOYSA-N 0 0 420.878 2.316 50 0 HEAARN COc1ccc(NC(=O)c2nnc(C(=O)NCc3ccc4c(c3)OCO4)s2)cc1 ZINC000033060135 558953590 /nfs/dbraw/zinc/95/35/90/558953590.db2.gz FLTNVSGGTABXFK-UHFFFAOYSA-N 0 0 412.427 2.458 50 0 HEAARN CCOc1ccc(-c2noc(CCn3c(=O)[nH]c4cc5c(cc4c3=O)OCO5)n2)cc1 ZINC000021874012 558961139 /nfs/dbraw/zinc/96/11/39/558961139.db2.gz ZMTXTGPYNOJABN-UHFFFAOYSA-N 0 0 422.397 2.110 50 0 HEAARN Cc1ccc(-c2noc(CCCn3c(=O)[nH]c4cc5c(cc4c3=O)OCO5)n2)cc1 ZINC000021874027 558961151 /nfs/dbraw/zinc/96/11/51/558961151.db2.gz LAULBZWHLSFVIV-UHFFFAOYSA-N 0 0 406.398 2.410 50 0 HEAARN Cn1nc(C(=O)N2CCCC2)c2c1CCN(S(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000064893340 558966809 /nfs/dbraw/zinc/96/68/09/558966809.db2.gz CSKYMGODJVBRHX-UHFFFAOYSA-N 0 0 408.911 2.057 50 0 HEAARN Cc1cc(C)c(S(=O)(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)c(C)c1 ZINC000064893330 558966824 /nfs/dbraw/zinc/96/68/24/558966824.db2.gz ITKDUGSVXWGDSV-UHFFFAOYSA-N 0 0 416.547 2.328 50 0 HEAARN COc1cc(NC(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)cc(OC)c1 ZINC000064893536 558966963 /nfs/dbraw/zinc/96/69/63/558966963.db2.gz JJODGXLVJLNZEN-UHFFFAOYSA-N 0 0 413.478 2.264 50 0 HEAARN O=S(=O)(NCCNc1ccc(-n2cccn2)nn1)c1ccc(C(F)(F)F)cc1 ZINC000065362226 558973053 /nfs/dbraw/zinc/97/30/53/558973053.db2.gz YBNRFRMDUPCXHA-UHFFFAOYSA-N 0 0 412.397 2.072 50 0 HEAARN Cc1nc(-n2cccn2)cc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)n1 ZINC000065363572 558974508 /nfs/dbraw/zinc/97/45/08/558974508.db2.gz NFKZVMXLACJUPE-UHFFFAOYSA-N 0 0 418.910 2.135 50 0 HEAARN Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccc(C)c4)CC3)ncn2)n1 ZINC000065364356 558975407 /nfs/dbraw/zinc/97/54/07/558975407.db2.gz DTQFETOEBZGKFP-UHFFFAOYSA-N 0 0 412.519 2.098 50 0 HEAARN CCc1ccccc1NC(=O)C(=O)N1CCCn2nc(C(=O)N3CCCC3)cc2C1 ZINC000065387267 558977189 /nfs/dbraw/zinc/97/71/89/558977189.db2.gz ZNQFIZGLSXBJBM-UHFFFAOYSA-N 0 0 409.490 2.053 50 0 HEAARN O=C(NCCCN1CCOCC1)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O ZINC000022998131 558982028 /nfs/dbraw/zinc/98/20/28/558982028.db2.gz NQNGHRLZQKXVRC-UHFFFAOYSA-N 0 0 424.476 2.036 50 0 HEAARN CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cc3ccncc3)cc2)C1 ZINC000072446938 558982620 /nfs/dbraw/zinc/98/26/20/558982620.db2.gz BXVWJAQUOHOLBV-GOSISDBHSA-N 0 0 402.520 2.129 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C ZINC000022015468 558984177 /nfs/dbraw/zinc/98/41/77/558984177.db2.gz HIOPRHCQKCNAHB-UHFFFAOYSA-N 0 0 413.474 2.495 50 0 HEAARN CS(=O)(=O)c1ncc(CN2CCN(CC3CC3)CC2)n1Cc1ccccc1F ZINC000067459074 558986734 /nfs/dbraw/zinc/98/67/34/558986734.db2.gz JVSXWNCCOFHJQU-UHFFFAOYSA-N 0 0 406.527 2.002 50 0 HEAARN O=C([O-])c1c2c(sc1S(=O)(=O)NCCc1ccc(Cl)cc1)C[NH2+]CC2 ZINC000067587051 558987341 /nfs/dbraw/zinc/98/73/41/558987341.db2.gz DVGZMVRLDYVVJC-UHFFFAOYSA-N 0 0 400.909 2.266 50 0 HEAARN Cc1cc(C)n(-c2ccc(NCCNC(=O)c3ccc(Br)o3)nn2)n1 ZINC000067612433 558988911 /nfs/dbraw/zinc/98/89/11/558988911.db2.gz JZPWZNZGLBZOKZ-UHFFFAOYSA-N 0 0 405.256 2.477 50 0 HEAARN Cc1nc(-n2cccn2)cc(N2CCN(C(=O)c3ccc(Br)o3)CC2)n1 ZINC000067621532 558989597 /nfs/dbraw/zinc/98/95/97/558989597.db2.gz ROYBVFSXNOCVIT-UHFFFAOYSA-N 0 0 417.267 2.289 50 0 HEAARN O=C(NCc1ccc2sccc2c1)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1 ZINC000067757136 558992523 /nfs/dbraw/zinc/99/25/23/558992523.db2.gz JTIUZHSOUIZYGA-LJQANCHMSA-N 0 0 415.559 2.478 50 0 HEAARN O=C(OCc1ccccc1)[C@H]1CSCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000097125274 558995927 /nfs/dbraw/zinc/99/59/27/558995927.db2.gz ICPCNCHWBPORCU-MRXNPFEDSA-N 0 0 421.496 2.265 50 0 HEAARN Cc1oc(-c2n[nH]cc2C(=O)N(C)C)cc1S(=O)(=O)NCc1cc(F)cc(F)c1 ZINC000097151695 558997331 /nfs/dbraw/zinc/99/73/31/558997331.db2.gz DNLYSNHRWQDMSI-UHFFFAOYSA-N 0 0 424.429 2.437 50 0 HEAARN COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)Cc3ccoc3)[C@@H]4C2=O)c1 ZINC000077298249 559000788 /nfs/dbraw/zinc/00/07/88/559000788.db2.gz VVZSTVBDKVOMQB-VAWZGJIGSA-N 0 0 408.454 2.229 50 0 HEAARN CCNC(=O)N1CCc2ccc(S(=O)(=O)NCCOc3ccccc3)cc2C1 ZINC000077301981 559001028 /nfs/dbraw/zinc/00/10/28/559001028.db2.gz ZFEJLTYTHQXUML-UHFFFAOYSA-N 0 0 403.504 2.132 50 0 HEAARN CC[C@@H](C)NC(=O)N1CCc2cc(S(=O)(=O)NCc3cc(C)on3)ccc2C1 ZINC000077358291 559002460 /nfs/dbraw/zinc/00/24/60/559002460.db2.gz DRLRDTRCQCFCRT-CYBMUJFWSA-N 0 0 406.508 2.328 50 0 HEAARN CCn1cc(CN(C)C(=O)[C@@H]2[C@H]3C(=O)N(Cc4cccc(C)c4)C[C@@]34C=C[C@@H]2O4)cn1 ZINC000077376297 559002584 /nfs/dbraw/zinc/00/25/84/559002584.db2.gz RFJUIVCEMSLINA-CIEVZJJWSA-N 0 0 420.513 2.152 50 0 HEAARN Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N(C)Cc3ccon3)[C@H]4C2=O)cc1C ZINC000077387277 559003400 /nfs/dbraw/zinc/00/34/00/559003400.db2.gz PMLFTKMVBUPMJV-MXBUBSDBSA-N 0 0 407.470 2.232 50 0 HEAARN Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)Cc3ccncn3)[C@@H]4C2=O)cc1C ZINC000077453612 559005695 /nfs/dbraw/zinc/00/56/95/559005695.db2.gz VXNMCLBLBSZRKP-BLRYILKCSA-N 0 0 418.497 2.034 50 0 HEAARN C[C@H](O)CCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)NC1CCCCC1)CC2 ZINC000077456628 559005821 /nfs/dbraw/zinc/00/58/21/559005821.db2.gz QERVUFRNODRABY-HNNXBMFYSA-N 0 0 409.552 2.136 50 0 HEAARN CCN(Cc1noc(C)n1)C(=O)[C@H]1[C@H]2C(=O)N(C3CCCCCC3)C[C@@]23C=C[C@@H]1O3 ZINC000077471768 559006676 /nfs/dbraw/zinc/00/66/76/559006676.db2.gz KVUWZJFCRLVUDP-ZBPHCFQXSA-N 0 0 414.506 2.231 50 0 HEAARN CCC(CC)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N(Cc2cnn(C)c2)C2CC2)[C@@H]3C1=O ZINC000077525195 559008312 /nfs/dbraw/zinc/00/83/12/559008312.db2.gz NJCTUYGYCOEUGV-VAWZGJIGSA-N 0 0 412.534 2.129 50 0 HEAARN O=C([C@@H]1[C@@H]2C=C[C@@]3(CN(CCOc4ccccc4)C(=O)[C@@H]13)O2)N1Cc2ccccc2C1 ZINC000077553890 559009030 /nfs/dbraw/zinc/00/90/30/559009030.db2.gz YEHJOCUUCSFBFR-OUMCCJGNSA-N 0 0 416.477 2.390 50 0 HEAARN COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccccn1)CC2 ZINC000077566432 559009328 /nfs/dbraw/zinc/00/93/28/559009328.db2.gz KJJUUKOKAPJUCV-SFHVURJKSA-N 0 0 415.515 2.080 50 0 HEAARN O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 ZINC000023106711 559010274 /nfs/dbraw/zinc/01/02/74/559010274.db2.gz BTAHKVAUPCDQBX-INIZCTEOSA-N 0 0 407.923 2.207 50 0 HEAARN COc1ccc([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N2CCOCC2)cc1 ZINC000023107466 559010656 /nfs/dbraw/zinc/01/06/56/559010656.db2.gz WOVRJDBXYQQBPK-IBGZPJMESA-N 0 0 419.428 2.102 50 0 HEAARN COc1cccc(N2CCN(C(=O)Cn3cnc4c5ccccc5[nH]c4c3=O)CC2)c1 ZINC000023125491 559013596 /nfs/dbraw/zinc/01/35/96/559013596.db2.gz CJUILDLDULTKLT-UHFFFAOYSA-N 0 0 417.469 2.235 50 0 HEAARN CCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3C)CC2)cc1 ZINC000023134951 559018254 /nfs/dbraw/zinc/01/82/54/559018254.db2.gz ARBZGELSPYELGC-UHFFFAOYSA-N 0 0 406.490 2.327 50 0 HEAARN CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1c(C)nc2sccn21 ZINC000023141496 559020519 /nfs/dbraw/zinc/02/05/19/559020519.db2.gz KEYRETAJLPOVRA-GFCCVEGCSA-N 0 0 406.537 2.370 50 0 HEAARN Cc1cc(=O)c(C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)nn1-c1ccccc1F ZINC000011275101 559023116 /nfs/dbraw/zinc/02/31/16/559023116.db2.gz NZVXCFMOBALPIQ-OAHLLOKOSA-N 0 0 401.438 2.484 50 0 HEAARN CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccc3nncn3n2)cc1OC ZINC000033271265 559032836 /nfs/dbraw/zinc/03/28/36/559032836.db2.gz ILZTVRWEDSKENO-CYBMUJFWSA-N 0 0 405.418 2.191 50 0 HEAARN Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2 ZINC000033271417 559032903 /nfs/dbraw/zinc/03/29/03/559032903.db2.gz QVNBTMHSNSNPHQ-CYBMUJFWSA-N 0 0 403.402 2.130 50 0 HEAARN Cn1c2ccccc2n(CCC(=O)NCc2cccc(Br)c2)c(=O)c1=O ZINC000033272413 559033595 /nfs/dbraw/zinc/03/35/95/559033595.db2.gz OCYHZUGANDCUHN-UHFFFAOYSA-N 0 0 416.275 2.169 50 0 HEAARN CCCCNC(=O)Cn1c2ccc(C)cc2c2ncn(Cc3nc(C)no3)c(=O)c21 ZINC000033281127 559044814 /nfs/dbraw/zinc/04/48/14/559044814.db2.gz NBSJIVADEQRKCK-UHFFFAOYSA-N 0 0 408.462 2.316 50 0 HEAARN CCc1noc(Cn2cnc3c4ccccc4n(CC(=O)NC4CCCC4)c3c2=O)n1 ZINC000033280968 559044820 /nfs/dbraw/zinc/04/48/20/559044820.db2.gz PPWNOTUUOZRSGT-UHFFFAOYSA-N 0 0 420.473 2.404 50 0 HEAARN COCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1 ZINC000004760102 559052974 /nfs/dbraw/zinc/05/29/74/559052974.db2.gz VZGLEGHBWRUWPA-QZTJIDSGSA-N 0 0 404.488 2.438 50 0 HEAARN CCCS(=O)(=O)[C@@H](C)C(=O)NCC(=O)Nc1ccc(Br)c(C)c1 ZINC000060303015 559054252 /nfs/dbraw/zinc/05/42/52/559054252.db2.gz GKIHVNCXXRBIPP-NSHDSACASA-N 0 0 405.314 2.026 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CC[C@H](Oc3ncc(Br)cn3)C2)s1 ZINC000585147195 559057707 /nfs/dbraw/zinc/05/77/07/559057707.db2.gz XQXNUQKXBRJUDW-NSHDSACASA-N 0 0 404.311 2.451 50 0 HEAARN Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCc2ccccc2C1 ZINC000015921213 559063937 /nfs/dbraw/zinc/06/39/37/559063937.db2.gz UPQZIPSGMVHVIP-UHFFFAOYSA-N 0 0 411.487 2.015 50 0 HEAARN CC(C)NC(=O)NC(=O)CSc1nnc(N2CCC(C)CC2)n1Cc1ccco1 ZINC000011374120 559067186 /nfs/dbraw/zinc/06/71/86/559067186.db2.gz BCWZPIPQJVWJCN-UHFFFAOYSA-N 0 0 420.539 2.482 50 0 HEAARN COc1ccccc1N1CCN(S(=O)(=O)c2cc(NC(C)=O)ccc2C)CC1 ZINC000023260670 559073643 /nfs/dbraw/zinc/07/36/43/559073643.db2.gz MWJYIWGOFPVPOV-UHFFFAOYSA-N 0 0 403.504 2.473 50 0 HEAARN O=C(NCCc1nccc(-c2ccccc2)n1)[C@@H]1CC(=O)N(Cc2cccnc2)C1 ZINC000095364004 559080121 /nfs/dbraw/zinc/08/01/21/559080121.db2.gz ONWSGTOPBRUBNU-LJQANCHMSA-N 0 0 401.470 2.246 50 0 HEAARN COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H]1CC13CCCCC3)CC2 ZINC000095500323 559082239 /nfs/dbraw/zinc/08/22/39/559082239.db2.gz GFTJOGMKKXTHSB-MRXNPFEDSA-N 0 0 400.523 2.229 50 0 HEAARN COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3cn[nH]c3)C2)c(OC)c1 ZINC000095528345 559086505 /nfs/dbraw/zinc/08/65/05/559086505.db2.gz KQMRUHNXXZVVRG-OAHLLOKOSA-N 0 0 400.479 2.376 50 0 HEAARN CCN(CC)S(=O)(=O)c1cc(C(=O)NCCc2nnc3ccccn32)ccc1C ZINC000011545705 559089577 /nfs/dbraw/zinc/08/95/77/559089577.db2.gz CRMCNOILYPJRJD-UHFFFAOYSA-N 0 0 415.519 2.041 50 0 HEAARN CCc1nn(C)c(Cl)c1CN1CCC(c2nnc(Cn3cccn3)n2C)CC1 ZINC000096179671 559101108 /nfs/dbraw/zinc/10/11/08/559101108.db2.gz HRMHPWLRNNMYKY-UHFFFAOYSA-N 0 0 402.934 2.389 50 0 HEAARN O=C(NCc1cnn(-c2ccccc2)c1)c1ccc(=O)n(CCOc2ccccc2)n1 ZINC000011582300 559112397 /nfs/dbraw/zinc/11/23/97/559112397.db2.gz WLECMWUEXCOFMW-UHFFFAOYSA-N 0 0 415.453 2.438 50 0 HEAARN Cc1ccc(C)c(N2C(=O)C[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000100115502 559129915 /nfs/dbraw/zinc/12/99/15/559129915.db2.gz LXAFBBKHOSZCSH-HXUWFJFHSA-N 0 0 421.497 2.482 50 0 HEAARN CCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1 ZINC000100205896 559131884 /nfs/dbraw/zinc/13/18/84/559131884.db2.gz VVFHLDPHOXHKTR-FQEVSTJZSA-N 0 0 423.517 2.336 50 0 HEAARN O=C1C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc2c(c1)OCO2 ZINC000101411758 559146839 /nfs/dbraw/zinc/14/68/39/559146839.db2.gz OJTLXLJOQIKPKC-PDGUBNMISA-N 0 0 419.481 2.378 50 0 HEAARN CC[C@@H]1CN(C(C)=O)[C@@H](CC)CN1C(=O)Cc1c(C)nc2nc(SC)nn2c1C ZINC000072309237 559162288 /nfs/dbraw/zinc/16/22/88/559162288.db2.gz LFLQDFMPCINZGB-JKSUJKDBSA-N 0 0 418.567 2.253 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccccn1 ZINC000004835352 559165483 /nfs/dbraw/zinc/16/54/83/559165483.db2.gz VZUXGNGXSZMVCE-UHFFFAOYSA-N 0 0 407.517 2.142 50 0 HEAARN COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(=O)nc2ccc(C)cn2c1[O-] ZINC000205949127 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0 HEAARN CC(C)S(=O)(=O)c1cc2c(cc1NC(=O)c1cccc(F)c1)n(C)c(=O)n2C ZINC000046145761 568430616 /nfs/dbraw/zinc/43/06/16/568430616.db2.gz LQXXTAVKBOPLCE-UHFFFAOYSA-N 0 0 405.451 2.451 50 0 HEAARN C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(C[C@H](O)c2ccc3c(c2)OCO3)CC1 ZINC000048237577 568433128 /nfs/dbraw/zinc/43/31/28/568433128.db2.gz YEAFPXIHGIYSNM-KXBFYZLASA-N 0 0 415.465 2.233 50 0 HEAARN CN1CCN(C(=O)CNC(=O)c2ccc(Br)o2)[C@@H](c2ccccc2)C1 ZINC000048261254 568433546 /nfs/dbraw/zinc/43/35/46/568433546.db2.gz KRTQFFKVMQSTNK-CQSZACIVSA-N 0 0 406.280 2.287 50 0 HEAARN Cc1c(C(=O)NCc2ccccc2N2CCOCC2)sc2nc3n(c(=O)c12)CCC3 ZINC000048303484 568436081 /nfs/dbraw/zinc/43/60/81/568436081.db2.gz NRUKPDARLUCAHH-UHFFFAOYSA-N 0 0 424.526 2.479 50 0 HEAARN Cc1ccn2c(c1)ncc(C(=O)N1CCN(c3cc(C)nc(C(C)C)n3)CC1)c2=O ZINC000048300479 568437349 /nfs/dbraw/zinc/43/73/49/568437349.db2.gz QUIYZXOKHFTSNC-UHFFFAOYSA-N 0 0 406.490 2.187 50 0 HEAARN COc1cccc(C[C@@H](C(=O)NC[C@H](C)Cn2nc(C)cc2C)n2nnnc2C)c1 ZINC000048326577 568439765 /nfs/dbraw/zinc/43/97/65/568439765.db2.gz ABMALRWORGZCCU-XOBRGWDASA-N 0 0 411.510 2.040 50 0 HEAARN COC(=O)c1cc(NC(=O)NCc2ccnc(N3CCOCC3)c2)c(F)cc1F ZINC000048342696 568440552 /nfs/dbraw/zinc/44/05/52/568440552.db2.gz NFHUXFXEUHTVKY-UHFFFAOYSA-N 0 0 406.389 2.305 50 0 HEAARN CC[C@H]1CCCCN1S(=O)(=O)c1c[nH]c(-c2nnc(C(=O)N3CCCC3)o2)c1 ZINC000085808637 568442216 /nfs/dbraw/zinc/44/22/16/568442216.db2.gz QOBQPBMSTNCBAB-ZDUSSCGKSA-N 0 0 407.496 2.254 50 0 HEAARN Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NC(C)(C)C)nc34)n2)c1 ZINC000049006649 568444934 /nfs/dbraw/zinc/44/49/34/568444934.db2.gz PPDOLFRKCIZQKS-UHFFFAOYSA-N 0 0 406.446 2.436 50 0 HEAARN CCOC(=O)N1CCN(C(=O)CN2CCN(c3ccc(C(C)C)cc3)C2=O)CC1 ZINC000049026367 568445546 /nfs/dbraw/zinc/44/55/46/568445546.db2.gz FYBQZAJWWIIUJM-UHFFFAOYSA-N 0 0 402.495 2.353 50 0 HEAARN C[C@H]1CCCN(c2nccn3c(=O)n(CC(=O)Nc4ccc(F)cc4F)nc23)C1 ZINC000049399867 568447472 /nfs/dbraw/zinc/44/74/72/568447472.db2.gz OFCYMHZNEFDPHI-LBPRGKRZSA-N 0 0 402.405 2.044 50 0 HEAARN Cc1ccc(NC(=O)Cn2nc3c(N4C[C@@H](C)C[C@H](C)C4)nccn3c2=O)c(F)c1 ZINC000049400261 568447503 /nfs/dbraw/zinc/44/75/03/568447503.db2.gz COMADINVLBLORS-GJZGRUSLSA-N 0 0 412.469 2.460 50 0 HEAARN O=c1n2cc(S(=O)(=O)N3CCCCCC3)ccc2nn1Cc1ccc(F)cc1 ZINC000049408046 568449261 /nfs/dbraw/zinc/44/92/61/568449261.db2.gz ZXVBFVOXLNXUMB-UHFFFAOYSA-N 0 0 404.467 2.248 50 0 HEAARN CC(C)c1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCC3)c2=O)cc1 ZINC000049408864 568449411 /nfs/dbraw/zinc/44/94/11/568449411.db2.gz BJEBUSXANZDHDI-UHFFFAOYSA-N 0 0 403.504 2.395 50 0 HEAARN Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)cc1 ZINC000049410494 568449904 /nfs/dbraw/zinc/44/99/04/568449904.db2.gz AKTOQQHOJGGIRW-UHFFFAOYSA-N 0 0 403.504 2.360 50 0 HEAARN Cc1cccc(N(C)C(=O)Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)c1 ZINC000049410510 568449945 /nfs/dbraw/zinc/44/99/45/568449945.db2.gz YRYSJWSQARNYDB-UHFFFAOYSA-N 0 0 417.531 2.384 50 0 HEAARN O=C(Nc1ccc(F)cc1)c1cn(-c2ccc(S(=O)(=O)N3CCCC3)cn2)cn1 ZINC000049420835 568450299 /nfs/dbraw/zinc/45/02/99/568450299.db2.gz BJNYBZXEFFZXCY-UHFFFAOYSA-N 0 0 415.450 2.443 50 0 HEAARN COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3OC)ccc2=O)cc1 ZINC000049549503 568451830 /nfs/dbraw/zinc/45/18/30/568451830.db2.gz XMHAXQJEHMOLID-UHFFFAOYSA-N 0 0 411.389 2.483 50 0 HEAARN CCN(C[C@H]1COc2ccccc2O1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000049941190 568453554 /nfs/dbraw/zinc/45/35/54/568453554.db2.gz CWYAYSFJTFPMPU-YESZJQIVSA-N 0 0 400.475 2.240 50 0 HEAARN O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000005714239 568453933 /nfs/dbraw/zinc/45/39/33/568453933.db2.gz UBXHPACTFCRXMP-UHFFFAOYSA-N 0 0 404.532 2.406 50 0 HEAARN O=C(C[C@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCc1ccccn1 ZINC000012233055 568454308 /nfs/dbraw/zinc/45/43/08/568454308.db2.gz BOGIALDOFCOCII-INIZCTEOSA-N 0 0 418.482 2.331 50 0 HEAARN CCOc1ccc(N2CCn3c2nnc(C(=O)NCCc2ccccc2)c3=O)cc1 ZINC000012234151 568454691 /nfs/dbraw/zinc/45/46/91/568454691.db2.gz URYIFCGJMDOPBK-UHFFFAOYSA-N 0 0 405.458 2.161 50 0 HEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccccc1Cl ZINC000012235985 568455098 /nfs/dbraw/zinc/45/50/98/568455098.db2.gz XLYZOIGRXFXHAV-LBPRGKRZSA-N 0 0 403.913 2.314 50 0 HEAARN COc1ccc(-c2nc(C)c(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)s2)cc1OC ZINC000051530221 568460452 /nfs/dbraw/zinc/46/04/52/568460452.db2.gz LZXYYQGLAUNGRS-SFHVURJKSA-N 0 0 410.517 2.443 50 0 HEAARN Cn1cccc1[C@@H](CNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCOCC1 ZINC000021154296 568462193 /nfs/dbraw/zinc/46/21/93/568462193.db2.gz OYKWRTWRKDCSED-OAQYLSRUSA-N 0 0 403.548 2.256 50 0 HEAARN CCOC(=O)c1cc2c([nH]c1=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)CC2=O ZINC000012321381 568470987 /nfs/dbraw/zinc/47/09/87/568470987.db2.gz UCRBAAXGLOCDLV-LLVKDONJSA-N 0 0 401.415 2.490 50 0 HEAARN COC(=O)c1ccc(NC(=O)c2cc(Br)ccc2-n2cnnn2)cc1 ZINC000012323045 568471206 /nfs/dbraw/zinc/47/12/06/568471206.db2.gz YBEJPRNCJLZTKC-UHFFFAOYSA-N 0 0 402.208 2.464 50 0 HEAARN Cc1ccccc1-n1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000022358635 568484898 /nfs/dbraw/zinc/48/48/98/568484898.db2.gz UHTFXBGCVLAXPN-UHFFFAOYSA-N 0 0 408.531 2.407 50 0 HEAARN CC(C)S(=O)(=O)c1ccc(CC(=O)N2CC[C@@H](Oc3ncc(F)cn3)C2)cc1 ZINC000390827343 568489997 /nfs/dbraw/zinc/48/99/97/568489997.db2.gz GHLVSYISCFUIHD-MRXNPFEDSA-N 0 0 407.467 2.020 50 0 HEAARN CC(C)S(=O)(=O)c1ccc(CC(=O)N2CC[C@H](Oc3ncc(F)cn3)C2)cc1 ZINC000390827342 568489999 /nfs/dbraw/zinc/48/99/99/568489999.db2.gz GHLVSYISCFUIHD-INIZCTEOSA-N 0 0 407.467 2.020 50 0 HEAARN COC(=O)C[C@@H](c1cnn(C(C)C)c1)c1c(O)cc(C)n(CCc2c[nH]cn2)c1=O ZINC000604418820 568492954 /nfs/dbraw/zinc/49/29/54/568492954.db2.gz HZBOQLKHESKWIP-KRWDZBQOSA-N 0 0 413.478 2.301 50 0 HEAARN Cn1c(CCNC(=O)c2cccc(-n3ccnc3S(C)(=O)=O)c2)nc2ccccc21 ZINC000390829366 568493492 /nfs/dbraw/zinc/49/34/92/568493492.db2.gz YDIVMDDMHZMEFZ-UHFFFAOYSA-N 0 0 423.498 2.135 50 0 HEAARN CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1CCN(c2ccc3nncn3n2)C1 ZINC000390830776 568493719 /nfs/dbraw/zinc/49/37/19/568493719.db2.gz NHXDKEHPJLEQDK-AWEZNQCLSA-N 0 0 400.870 2.330 50 0 HEAARN COCCNC(=O)Cn1nc2c(c1NC(=O)c1cc3ccccc3o1)CSC2 ZINC000023138935 568509153 /nfs/dbraw/zinc/50/91/53/568509153.db2.gz FGERAUXTZCYHGF-UHFFFAOYSA-N 0 0 400.460 2.391 50 0 HEAARN CCc1c(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cnn1-c1ccc(OC)nn1 ZINC000024542309 568511771 /nfs/dbraw/zinc/51/17/71/568511771.db2.gz QCCFXGKTMKNUJE-UHFFFAOYSA-N 0 0 409.446 2.277 50 0 HEAARN Cc1nn2c(=O)/c(=C/c3ccc(-c4ccc(Br)cc4)o3)sc2nc1=O ZINC000033162089 568512049 /nfs/dbraw/zinc/51/20/49/568512049.db2.gz IMSZSZCUBOMWKH-ZSOIEALJSA-N 0 0 416.256 2.390 50 0 HEAARN COC(=O)Nc1ccc(S(=O)(=O)NC[C@@](O)(c2ccoc2)c2ccco2)cc1 ZINC000390826314 568591215 /nfs/dbraw/zinc/59/12/15/568591215.db2.gz HZQSBDRPNOJNQV-GOSISDBHSA-N 0 0 406.416 2.265 50 0 HEAARN Cc1n[nH]c(C)c1CCC(=O)N1CCC(n2c(=O)[nH]c3ccsc3c2=O)CC1 ZINC000390827812 568591589 /nfs/dbraw/zinc/59/15/89/568591589.db2.gz KNAVOGQZDQRFBI-UHFFFAOYSA-N 0 0 401.492 2.300 50 0 HEAARN Cc1nnc2c(N3CC[C@@H](NC(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nccn12 ZINC000390830696 568592113 /nfs/dbraw/zinc/59/21/13/568592113.db2.gz MRPQPUNHBLNQLG-CQSZACIVSA-N 0 0 420.395 2.269 50 0 HEAARN Cc1nc(-c2ccc(S(=O)(=O)NCC3CCN(C(=O)N(C)C)CC3)cc2)co1 ZINC000390831652 568592447 /nfs/dbraw/zinc/59/24/47/568592447.db2.gz TWGMAWRJCGOTRK-UHFFFAOYSA-N 0 0 406.508 2.322 50 0 HEAARN Cc1csc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc43)C2)n1 ZINC000020216036 568594774 /nfs/dbraw/zinc/59/47/74/568594774.db2.gz HDHFXAPJSRKDCL-NSHDSACASA-N 0 0 423.545 2.496 50 0 HEAARN Cc1c([C@@H]2CC(c3cccc(O)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cnn1C ZINC000095101208 568596082 /nfs/dbraw/zinc/59/60/82/568596082.db2.gz MEUOCIHBPRPZCV-FQEVSTJZSA-N 0 0 411.487 2.437 50 0 HEAARN C[C@@H](NC(=O)C(=O)NCc1ccc(F)cc1)[C@@H](c1cccs1)N1CCOCC1 ZINC000020287355 568597314 /nfs/dbraw/zinc/59/73/14/568597314.db2.gz YPSYXAVQOWORER-KDOFPFPSSA-N 0 0 405.495 2.082 50 0 HEAARN C[C@@H](NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1)c1cccc2ccccc21 ZINC000095347399 568600042 /nfs/dbraw/zinc/60/00/42/568600042.db2.gz PHESKJDMSYOBST-LJQANCHMSA-N 0 0 408.546 2.257 50 0 HEAARN Cc1cccc(-n2cnc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)n1 ZINC000020366247 568601251 /nfs/dbraw/zinc/60/12/51/568601251.db2.gz UZQUHVJGNOXTDI-UHFFFAOYSA-N 0 0 405.458 2.262 50 0 HEAARN O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)NCc1ccccc1Cl ZINC000095357437 568601509 /nfs/dbraw/zinc/60/15/09/568601509.db2.gz OBARATKUTJLTIR-UHFFFAOYSA-N 0 0 418.900 2.352 50 0 HEAARN C[C@H](NC(=O)c1cccn1-c1cccc(I)c1)C(=O)N(C)C ZINC000095389928 568604054 /nfs/dbraw/zinc/60/40/54/568604054.db2.gz RHRCKQUSIGTOAO-NSHDSACASA-N 0 0 411.243 2.288 50 0 HEAARN COc1cc2c(cc1OC)CN(CC(=O)N[C@@H]1C[C@@H](C)N(c3ccccc3)C1=O)CC2 ZINC000095428363 568608242 /nfs/dbraw/zinc/60/82/42/568608242.db2.gz TVZUPKZOAQMTGP-OXQOHEQNSA-N 0 0 423.513 2.372 50 0 HEAARN COc1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2C(N)=O)cc1 ZINC000095440928 568610525 /nfs/dbraw/zinc/61/05/25/568610525.db2.gz HBMHKYNEVZZFRQ-UHFFFAOYSA-N 0 0 413.474 2.428 50 0 HEAARN Cc1ccc([C@H](CNC(=O)[C@H]2CC23CCOCC3)NC(=O)[C@@H]2CC23CCOCC3)o1 ZINC000095443601 568611284 /nfs/dbraw/zinc/61/12/84/568611284.db2.gz RPLGRMPZRQIKNH-SQNIBIBYSA-N 0 0 416.518 2.495 50 0 HEAARN COC(=O)N[C@@H](C(=O)N1CCC[C@H](CNC(=O)c2ccncc2Cl)C1)C(C)C ZINC000095448209 568612671 /nfs/dbraw/zinc/61/26/71/568612671.db2.gz PGWDCOUHJUCDCY-CZUORRHYSA-N 0 0 410.902 2.084 50 0 HEAARN O=C(NCCc1nnc2n1CCC2)C(=O)Nc1ccc(OC2CCCC2)c(Cl)c1 ZINC000095461152 568620445 /nfs/dbraw/zinc/62/04/45/568620445.db2.gz XJLSHNYDLFHAML-UHFFFAOYSA-N 0 0 417.897 2.497 50 0 HEAARN COc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)c(OC)c1 ZINC000020512787 568621937 /nfs/dbraw/zinc/62/19/37/568621937.db2.gz ARQDALYURNPSIM-UHFFFAOYSA-N 0 0 420.469 2.415 50 0 HEAARN COC(=O)c1cn([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccc3c(c2)CCCC3)nn1 ZINC000040152914 568625504 /nfs/dbraw/zinc/62/55/04/568625504.db2.gz KPNDPNLUCDUKEP-IEBWSBKVSA-N 0 0 418.519 2.406 50 0 HEAARN C[C@@H]1Cc2cc(S(=O)(=O)NCCC(=O)NC3CCCC3)ccc2N1C(=O)C1CC1 ZINC000020529691 568626213 /nfs/dbraw/zinc/62/62/13/568626213.db2.gz IOZSKBNMAWAJSJ-CQSZACIVSA-N 0 0 419.547 2.101 50 0 HEAARN COc1ccc(OC)c([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1 ZINC000040266701 568627470 /nfs/dbraw/zinc/62/74/70/568627470.db2.gz FITWUFWACZRWJC-CQSZACIVSA-N 0 0 405.418 2.110 50 0 HEAARN COCCn1cnc2ccc(NC(=O)Cc3ccc4c(c3)OCCCO4)cc2c1=O ZINC000095473106 568628618 /nfs/dbraw/zinc/62/86/18/568628618.db2.gz DUAHBIBZKNIAAB-UHFFFAOYSA-N 0 0 409.442 2.385 50 0 HEAARN CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000095477439 568630868 /nfs/dbraw/zinc/63/08/68/568630868.db2.gz GROPTWUFCCBARW-MRXNPFEDSA-N 0 0 417.535 2.205 50 0 HEAARN COc1cc2ncn(CC(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)c2cc1OC ZINC000095480159 568632985 /nfs/dbraw/zinc/63/29/85/568632985.db2.gz OFUCEHSMHLKLEZ-FQEVSTJZSA-N 0 0 409.442 2.014 50 0 HEAARN O=C(c1cc(Br)ccc1-n1cnnn1)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000095482667 568634630 /nfs/dbraw/zinc/63/46/30/568634630.db2.gz QHKLLTWFLFIIHP-SJKOYZFVSA-N 0 0 406.284 2.192 50 0 HEAARN O=C(c1cc(Br)ccc1-n1cnnn1)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000095482668 568634765 /nfs/dbraw/zinc/63/47/65/568634765.db2.gz QHKLLTWFLFIIHP-PXAZEXFGSA-N 0 0 406.284 2.192 50 0 HEAARN CNS(=O)(=O)c1cccc(C(=O)NC[C@@]2(Cc3ccc(F)cc3)CCC[C@H]2O)c1 ZINC000225446579 568638718 /nfs/dbraw/zinc/63/87/18/568638718.db2.gz JGPFBZDZLLXYCE-CTNGQTDRSA-N 0 0 420.506 2.238 50 0 HEAARN CNS(=O)(=O)c1cccc(C(=O)NC[C@]2(Cc3ccc(F)cc3)CCC[C@H]2O)c1 ZINC000225446544 568638762 /nfs/dbraw/zinc/63/87/62/568638762.db2.gz JGPFBZDZLLXYCE-TZIWHRDSSA-N 0 0 420.506 2.238 50 0 HEAARN COCCCNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000020861503 568646024 /nfs/dbraw/zinc/64/60/24/568646024.db2.gz LTXNQMPLNWNSEW-UHFFFAOYSA-N 0 0 404.535 2.136 50 0 HEAARN COC(=O)c1cc(COC(=O)/C=C/C(=O)OCc2cc(C(=O)OC)c(C)o2)oc1C ZINC000020868311 568647159 /nfs/dbraw/zinc/64/71/59/568647159.db2.gz MARAVBQHDSPBQQ-AATRIKPKSA-N 0 0 420.370 2.405 50 0 HEAARN O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1(c2nc[nH]n2)CCC1 ZINC000225557150 568650973 /nfs/dbraw/zinc/65/09/73/568650973.db2.gz SWLQZEGIUATKRX-UHFFFAOYSA-N 0 0 417.535 2.108 50 0 HEAARN O=C(CCn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCOCC1 ZINC000020937418 568652477 /nfs/dbraw/zinc/65/24/77/568652477.db2.gz URCGDZZOZFCSPX-UHFFFAOYSA-N 0 0 419.547 2.455 50 0 HEAARN CCOc1ccc(CNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1OC ZINC000020940513 568652701 /nfs/dbraw/zinc/65/27/01/568652701.db2.gz RJXSOOATZSOYCA-UHFFFAOYSA-N 0 0 421.500 2.384 50 0 HEAARN CC=C1C(NCC(=O)NCCc2ccco2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000020992522 568655947 /nfs/dbraw/zinc/65/59/47/568655947.db2.gz QUMJDEFLMNTQLR-UHFFFAOYSA-N 0 0 401.488 2.400 50 0 HEAARN CC(C)(C)N(Cc1ccccc1)C(=O)Cn1cnc(S(=O)(=O)N2CCCC2)c1 ZINC000020991794 568656089 /nfs/dbraw/zinc/65/60/89/568656089.db2.gz QIVOODVYILVWBC-UHFFFAOYSA-N 0 0 404.536 2.495 50 0 HEAARN Cc1nn(CCC(=O)NCCc2ccccc2)c(C)c1S(=O)(=O)N1CCCC1 ZINC000021028903 568658963 /nfs/dbraw/zinc/65/89/63/568658963.db2.gz AZBQSHFZMIKKNR-UHFFFAOYSA-N 0 0 404.536 2.033 50 0 HEAARN COC(=O)c1cc(Cl)cc(Br)c1NCCN1CCN(C(C)=O)CC1 ZINC000225650719 568659961 /nfs/dbraw/zinc/65/99/61/568659961.db2.gz UYVZVNAFSFDOPY-UHFFFAOYSA-N 0 0 418.719 2.465 50 0 HEAARN Cc1ccc(CN2CCCn3nc(C(=O)N4CCC5(CC4)OCCO5)cc3C2=O)cc1 ZINC000021049466 568660757 /nfs/dbraw/zinc/66/07/57/568660757.db2.gz MVFCEJLQJCBYMS-UHFFFAOYSA-N 0 0 424.501 2.217 50 0 biogenic HEAARN COc1ccc(OC)c([C@@H](C)NC(=O)CN[C@H](c2nnc3n2CCC3)C(C)C)c1 ZINC000095941300 568662066 /nfs/dbraw/zinc/66/20/66/568662066.db2.gz ZFOUMNKUMDRYPM-VLIAUNLRSA-N 0 0 401.511 2.406 50 0 HEAARN CSCC[C@@H](NCC(=O)NC(=O)NC1CCCCC1)c1nnc2ccccn21 ZINC000095941213 568662124 /nfs/dbraw/zinc/66/21/24/568662124.db2.gz KNEPYHYQVLSHEO-OAHLLOKOSA-N 0 0 404.540 2.272 50 0 HEAARN COc1ccc(S(=O)(=O)NCCn2c3ccccc3nc(C)c2=O)c(C)c1C ZINC000095943756 568662800 /nfs/dbraw/zinc/66/28/00/568662800.db2.gz DJYJOIHSCIGSBJ-UHFFFAOYSA-N 0 0 401.488 2.309 50 0 HEAARN NS(=O)(=O)c1ccc(-c2nc(-c3cccc(CN4CCOCC4)c3)no2)cc1F ZINC000095945689 568663572 /nfs/dbraw/zinc/66/35/72/568663572.db2.gz HLYNJUMHZKRNBN-UHFFFAOYSA-N 0 0 418.450 2.022 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCc1ccccc1)CCS2 ZINC000021094164 568664524 /nfs/dbraw/zinc/66/45/24/568664524.db2.gz SWQFAAFLDPUUSW-UHFFFAOYSA-N 0 0 405.545 2.165 50 0 HEAARN CCOc1cccc(C2=NN(C(C)=O)[C@@H](Cn3nnc4ccccc43)O2)c1OC(C)=O ZINC000021093007 568664553 /nfs/dbraw/zinc/66/45/53/568664553.db2.gz ZKPAOACHBJAYAT-LJQANCHMSA-N 0 0 423.429 2.322 50 0 HEAARN CCOc1cccc(C2=NN(C(C)=O)[C@H](Cn3nnc4ccccc43)O2)c1OC(C)=O ZINC000021093012 568664579 /nfs/dbraw/zinc/66/45/79/568664579.db2.gz ZKPAOACHBJAYAT-IBGZPJMESA-N 0 0 423.429 2.322 50 0 HEAARN O=C(CCc1nc(CS(=O)(=O)c2ccccc2)no1)NCc1ccc(F)cc1 ZINC000021096935 568665105 /nfs/dbraw/zinc/66/51/05/568665105.db2.gz RZSPTTIMWFQOGA-UHFFFAOYSA-N 0 0 403.435 2.432 50 0 HEAARN COC[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)[C@@H]1CCCO1 ZINC000225724969 568668361 /nfs/dbraw/zinc/66/83/61/568668361.db2.gz LQPLYPMMANAJHQ-PMACEKPBSA-N 0 0 418.515 2.436 50 0 HEAARN CS(=O)(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc21 ZINC000021113264 568668587 /nfs/dbraw/zinc/66/85/87/568668587.db2.gz NALMKDDBCNHJNS-UHFFFAOYSA-N 0 0 400.909 2.141 50 0 HEAARN O=C(NCc1cccnc1N1CCCCC1)c1nc2ncc(Br)cn2n1 ZINC000095955807 568669381 /nfs/dbraw/zinc/66/93/81/568669381.db2.gz VQXXAGWJSODXOO-UHFFFAOYSA-N 0 0 416.283 2.202 50 0 HEAARN O=C([O-])c1n[nH]cc1C[N@@H+]1CCC[C@@H](C(=O)N2CC[C@@H](OCc3ccccc3)C2)C1 ZINC000225747730 568670688 /nfs/dbraw/zinc/67/06/88/568670688.db2.gz MOXKZNIJFFCLSV-IEBWSBKVSA-N 0 0 412.490 2.138 50 0 HEAARN CC[C@@H](CO)n1cc2c(c1-c1cccc(Br)c1)c(=O)n(C)c(=O)n2C ZINC000021150105 568671987 /nfs/dbraw/zinc/67/19/87/568671987.db2.gz SWIIAGHEDCZNLC-ZDUSSCGKSA-N 0 0 406.280 2.412 50 0 HEAARN CC(C)(C)OC(=O)[C@H]1CCCCN1C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O ZINC000095976359 568672970 /nfs/dbraw/zinc/67/29/70/568672970.db2.gz OAKCYFKOVYBUJW-QGZVFWFLSA-N 0 0 408.520 2.345 50 0 HEAARN O=C(Cc1cccs1)N1CCC[C@H]1C(=O)NCCCNC(=O)c1ccc(F)cc1 ZINC000096301223 568673040 /nfs/dbraw/zinc/67/30/40/568673040.db2.gz VAHGIKYUEWFDFP-SFHVURJKSA-N 0 0 417.506 2.357 50 0 HEAARN O=C(Nc1cccc(F)c1)N1CCN([C@H]2CCCN(C3CCOCC3)C2=O)CC1 ZINC000095998794 568680413 /nfs/dbraw/zinc/68/04/13/568680413.db2.gz XHWHLUUIWMUATO-IBGZPJMESA-N 0 0 404.486 2.145 50 0 HEAARN CC(C)(C)c1nnc(CN2CCN([C@@H]3CCCN(CC(F)(F)F)C3=O)CC2)o1 ZINC000095999588 568680448 /nfs/dbraw/zinc/68/04/48/568680448.db2.gz PLLPONMLPDLEGV-CYBMUJFWSA-N 0 0 403.449 2.038 50 0 HEAARN Cc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccc(I)cc1 ZINC000021275643 568685955 /nfs/dbraw/zinc/68/59/55/568685955.db2.gz UIFXIIQYLYERFC-UHFFFAOYSA-N 0 0 416.240 2.499 50 0 HEAARN COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000021282373 568686992 /nfs/dbraw/zinc/68/69/92/568686992.db2.gz GKYGFLIDVMAGOQ-UHFFFAOYSA-N 0 0 406.460 2.034 50 0 HEAARN COc1ccc(S(=O)(=O)C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)cc1 ZINC000096099621 568690668 /nfs/dbraw/zinc/69/06/68/568690668.db2.gz RHXGYLIHTLJVGQ-UHFFFAOYSA-N 0 0 400.460 2.045 50 0 HEAARN Cn1cnnc1S(=O)(=O)C1CCN(C(=O)c2cc3cc(F)ccc3s2)CC1 ZINC000096104202 568692237 /nfs/dbraw/zinc/69/22/37/568692237.db2.gz DHWZTXKYVUBKNQ-UHFFFAOYSA-N 0 0 408.480 2.247 50 0 HEAARN COc1ccccc1CC(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O ZINC000096105410 568692863 /nfs/dbraw/zinc/69/28/63/568692863.db2.gz LOOXVOOAVVUJMC-UHFFFAOYSA-N 0 0 407.470 2.351 50 0 HEAARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3nc(C)c(C)s3)C2=O)cc1OC ZINC000096117292 568696676 /nfs/dbraw/zinc/69/66/76/568696676.db2.gz DKUIPRGGRHHNEC-ZDUSSCGKSA-N 0 0 418.475 2.226 50 0 HEAARN CSCC[C@@H]1NC(=O)c2cc(NC(=O)c3n[nH]c4c3CCCC4)ccc2NC1=O ZINC000096222429 568705713 /nfs/dbraw/zinc/70/57/13/568705713.db2.gz GCJOSWWOZVGEBN-INIZCTEOSA-N 0 0 413.503 2.344 50 0 biogenic HEAARN COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2ccc3ncccc3c2)o1 ZINC000096232431 568708090 /nfs/dbraw/zinc/70/80/90/568708090.db2.gz GUHBVDSBKGAYBH-GOSISDBHSA-N 0 0 424.453 2.421 50 0 HEAARN CCCc1sc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)nc1C(=O)OC ZINC000096232487 568708234 /nfs/dbraw/zinc/70/82/34/568708234.db2.gz SIMPVTFQSKDSGM-ZDUSSCGKSA-N 0 0 400.464 2.291 50 0 HEAARN Cc1ccc(C(=O)N2CCc3[nH]nc(C(=O)N4CCN(C(C)C)CC4)c3C2)cc1C ZINC000096237229 568708797 /nfs/dbraw/zinc/70/87/97/568708797.db2.gz XRJIGTVKJCWSQH-UHFFFAOYSA-N 0 0 409.534 2.391 50 0 HEAARN CC[C@H](C)NC(=O)N1CCC(N2CCN(Cc3ccc(C)cc3)C(=O)C2=O)CC1 ZINC000021717431 568711279 /nfs/dbraw/zinc/71/12/79/568711279.db2.gz OEFPZNWLYPUOLX-KRWDZBQOSA-N 0 0 400.523 2.138 50 0 HEAARN Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 ZINC000021532105 568711258 /nfs/dbraw/zinc/71/12/58/568711258.db2.gz GUVJAQQYMUZCDP-UHFFFAOYSA-N 0 0 415.515 2.207 50 0 HEAARN CCOC(=O)[C@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 ZINC000000850094 568712164 /nfs/dbraw/zinc/71/21/64/568712164.db2.gz WWUKBXXJFLBSTH-AWEZNQCLSA-N 0 0 416.503 2.214 50 0 HEAARN Cc1cc2nc(CSc3nc(-c4ccccc4F)nc4cc(=O)[nH]n43)cc(=O)n2o1 ZINC000021537234 568712341 /nfs/dbraw/zinc/71/23/41/568712341.db2.gz OISXFQORDOHJAH-UHFFFAOYSA-N 0 0 424.417 2.425 50 0 HEAARN CN1CCN(c2nc(N3CCCC3)nc3c2CN(C(=O)c2ccccc2F)CC3)CC1 ZINC000096280962 568718383 /nfs/dbraw/zinc/71/83/83/568718383.db2.gz USDGQUUOKMIXKR-UHFFFAOYSA-N 0 0 424.524 2.166 50 0 HEAARN CCn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1cn(C)nc1OC ZINC000012422630 568721205 /nfs/dbraw/zinc/72/12/05/568721205.db2.gz VQZWCYRHHRCSRD-UHFFFAOYSA-N 0 0 404.471 2.255 50 0 HEAARN O=C(CN1CCCN(Cc2ccc(F)cc2)S1(=O)=O)NCc1ccc(F)cc1 ZINC000021629000 568724636 /nfs/dbraw/zinc/72/46/36/568724636.db2.gz RHUZPZMBOUCTOU-UHFFFAOYSA-N 0 0 409.458 2.034 50 0 HEAARN Cc1cccc(CN2CCCN(CC(=O)NCc3ccc(F)cc3)S2(=O)=O)c1 ZINC000021629043 568724668 /nfs/dbraw/zinc/72/46/68/568724668.db2.gz LYUKXDBOJDAJNG-UHFFFAOYSA-N 0 0 405.495 2.203 50 0 HEAARN CC(C)c1ccc(NC(=O)CSc2nnc(CCn3ccc(=O)[nH]c3=O)o2)cc1 ZINC000012444060 568725311 /nfs/dbraw/zinc/72/53/11/568725311.db2.gz GVFRGOMOPOTVEF-UHFFFAOYSA-N 0 0 415.475 2.017 50 0 HEAARN Cc1ccc2c(c1)c(=O)n(-c1ccc(C(C)C)cc1)c(=O)n2CC(=O)N1CCOCC1 ZINC000096318153 568727031 /nfs/dbraw/zinc/72/70/31/568727031.db2.gz JXAAYIJOHQESFX-UHFFFAOYSA-N 0 0 421.497 2.443 50 0 HEAARN CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c[nH]c(-c4nnc(C)o4)c3)CC2)cc1 ZINC000096321583 568728855 /nfs/dbraw/zinc/72/88/55/568728855.db2.gz TZHKUZVNMSXFHI-UHFFFAOYSA-N 0 0 415.475 2.087 50 0 HEAARN CN(C)C(=O)c1csc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1 ZINC000096321891 568729322 /nfs/dbraw/zinc/72/93/22/568729322.db2.gz CKXCAHKTBSQTKL-UHFFFAOYSA-N 0 0 421.544 2.489 50 0 HEAARN CCc1nc(Cn2c3ccc(S(=O)(=O)NC4CCCCC4)cc3oc2=O)no1 ZINC000096322097 568729854 /nfs/dbraw/zinc/72/98/54/568729854.db2.gz INHOFSCQGFILGI-UHFFFAOYSA-N 0 0 406.464 2.199 50 0 HEAARN Cc1nn(-c2ccc(C)cc2)c(C)c1S(=O)(=O)N1CCN(c2ncccn2)CC1 ZINC000096322235 568729951 /nfs/dbraw/zinc/72/99/51/568729951.db2.gz WJHKCUZKURMADH-UHFFFAOYSA-N 0 0 412.519 2.098 50 0 HEAARN COc1cccc(NC(=O)Cn2nc3c4cc(-c5ccccc5)nn4ccn3c2=O)c1 ZINC000096322442 568730332 /nfs/dbraw/zinc/73/03/32/568730332.db2.gz YKMIBBJTDSNEOB-UHFFFAOYSA-N 0 0 414.425 2.458 50 0 HEAARN O=C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1cc2c(cc1Br)OCCO2 ZINC000241435210 568731281 /nfs/dbraw/zinc/73/12/81/568731281.db2.gz NLSSESYAOWVMGQ-AOOOYVTPSA-N 0 0 402.266 2.105 50 0 HEAARN Cc1sc(-c2ccno2)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000096323615 568732235 /nfs/dbraw/zinc/73/22/35/568732235.db2.gz BCVUZTDJHLVQAL-UHFFFAOYSA-N 0 0 407.473 2.451 50 0 HEAARN O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2nc3nc[nH]c(=O)c3s2)CC1 ZINC000096331582 568736123 /nfs/dbraw/zinc/73/61/23/568736123.db2.gz XOEJIVSHHFGUNI-UHFFFAOYSA-N 0 0 413.459 2.053 50 0 HEAARN O=C(c1ccco1)N1CCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)CC1 ZINC000096333076 568736388 /nfs/dbraw/zinc/73/63/88/568736388.db2.gz AZULGPOASWDLKY-UHFFFAOYSA-N 0 0 415.453 2.395 50 0 HEAARN O=C(NC1CCCC1)[C@@H]1CCCN(c2nn3c(nc4c(c3=O)CCCC4)s2)C1 ZINC000021663857 568736650 /nfs/dbraw/zinc/73/66/50/568736650.db2.gz NFHIKZIMPXGJFI-CYBMUJFWSA-N 0 0 401.536 2.305 50 0 HEAARN COc1cccc(N2CCN(C(=O)[C@@H]3CC(=O)N(c4n[nH]c5ccccc54)C3)CC2)c1 ZINC000096343929 568737151 /nfs/dbraw/zinc/73/71/51/568737151.db2.gz PUYQUXAFSMMHJE-MRXNPFEDSA-N 0 0 419.485 2.273 50 0 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HEAARN C[C@@H]1CN(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)C[C@@H](C)O1 ZINC000003357538 568887188 /nfs/dbraw/zinc/88/71/88/568887188.db2.gz CVNFNQKABDCFHW-HUUCEWRRSA-N 0 0 422.437 2.280 50 0 HEAARN O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)NC(=O)NC1CCCCC1 ZINC000003362233 568888357 /nfs/dbraw/zinc/88/83/57/568888357.db2.gz SESMWYBOBPZOCL-HNNXBMFYSA-N 0 0 405.476 2.191 50 0 HEAARN CCOC(=O)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1 ZINC000003361990 568888385 /nfs/dbraw/zinc/88/83/85/568888385.db2.gz BSUHQFVGYSKBCS-UHFFFAOYSA-N 0 0 418.833 2.428 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)c1C ZINC000003365432 568889120 /nfs/dbraw/zinc/88/91/20/568889120.db2.gz MPJPMMVNSQBSLI-UHFFFAOYSA-N 0 0 418.446 2.299 50 0 HEAARN CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)C2=O ZINC000003369013 568889453 /nfs/dbraw/zinc/88/94/53/568889453.db2.gz YFTRBYFFUNCEJY-UHFFFAOYSA-N 0 0 418.519 2.165 50 0 HEAARN COc1ccc(-c2noc(CCC(=O)NCCCNC(=O)c3cccc(O)c3)n2)cc1 ZINC000058161441 568894542 /nfs/dbraw/zinc/89/45/42/568894542.db2.gz ZQZFQUJQEKRJIZ-UHFFFAOYSA-N 0 0 424.457 2.320 50 0 HEAARN C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)C(=O)NC(N)=O ZINC000003420350 568899822 /nfs/dbraw/zinc/89/98/22/568899822.db2.gz BFYWDYXQADRTGM-GWCFXTLKSA-N 0 0 409.899 2.453 50 0 HEAARN COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O ZINC000003435487 568902725 /nfs/dbraw/zinc/90/27/25/568902725.db2.gz IZRUDTFTHPRXRP-QHCPKHFHSA-N 0 0 407.470 2.133 50 0 HEAARN CC(C)CCN1C(=O)c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2C1=O ZINC000003447815 568904952 /nfs/dbraw/zinc/90/49/52/568904952.db2.gz JVRKPRIZENJENZ-UHFFFAOYSA-N 0 0 420.425 2.248 50 0 HEAARN Cc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)s1 ZINC000003458389 568906677 /nfs/dbraw/zinc/90/66/77/568906677.db2.gz LZQPBWSYAXKSRZ-LBPRGKRZSA-N 0 0 404.444 2.128 50 0 HEAARN Cc1ccc(NC(=O)NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)c1 ZINC000003463752 568907182 /nfs/dbraw/zinc/90/71/82/568907182.db2.gz IPBWPOBYSFGSFV-JOCHJYFZSA-N 0 0 406.442 2.345 50 0 HEAARN Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1 ZINC000003478787 568908365 /nfs/dbraw/zinc/90/83/65/568908365.db2.gz CBIAJEUCJRDUOV-UHFFFAOYSA-N 0 0 414.842 2.248 50 0 HEAARN CCCN(CCC)C(=O)CN1C2=C(C(=O)OC2)[C@@H](c2ccc(OC)cc2)NC1=O ZINC000263615684 568910485 /nfs/dbraw/zinc/91/04/85/568910485.db2.gz DQJOCQHFWPFCOQ-LJQANCHMSA-N 0 0 401.463 2.221 50 0 HEAARN COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC ZINC000003503037 568910541 /nfs/dbraw/zinc/91/05/41/568910541.db2.gz FBSWGWVTLZEMFN-FQEVSTJZSA-N 0 0 401.394 2.249 50 0 HEAARN COc1ccc(-c2nnc(SCC(=O)NCc3ccc(C)cc3)n2N)cc1OC ZINC000003530599 568913053 /nfs/dbraw/zinc/91/30/53/568913053.db2.gz XCHLOBNPVOXFLV-UHFFFAOYSA-N 0 0 413.503 2.393 50 0 HEAARN COC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O ZINC000001330622 568915202 /nfs/dbraw/zinc/91/52/02/568915202.db2.gz PFJXVACTSSKGKJ-UHFFFAOYSA-N 0 0 403.398 2.008 50 0 HEAARN CNC(=O)NC(=O)[C@H](Sc1nnnn1-c1cc(C)ccc1OC)c1ccccc1 ZINC000003557936 568915453 /nfs/dbraw/zinc/91/54/53/568915453.db2.gz CLDYOTALVXLFIW-MRXNPFEDSA-N 0 0 412.475 2.268 50 0 HEAARN Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(Cc1ccc3c(c1)OCO3)C2 ZINC000014535837 568915602 /nfs/dbraw/zinc/91/56/02/568915602.db2.gz KPUSXCPEUZDQBU-UHFFFAOYSA-N 0 0 405.458 2.032 50 0 HEAARN COc1ccc(C(=O)NCc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000003565422 568916176 /nfs/dbraw/zinc/91/61/76/568916176.db2.gz HURMAKAQJPWLCK-UHFFFAOYSA-N 0 0 424.906 2.300 50 0 HEAARN Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000003568501 568916348 /nfs/dbraw/zinc/91/63/48/568916348.db2.gz BTLRMVLVNPAVFE-OAHLLOKOSA-N 0 0 422.441 2.357 50 0 HEAARN COc1ccc(C)cc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000003567238 568916391 /nfs/dbraw/zinc/91/63/91/568916391.db2.gz DZYUQEIAIHZENM-UHFFFAOYSA-N 0 0 408.451 2.416 50 0 HEAARN CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(C(=O)CC2CCCC2)CC1 ZINC000031195782 568918518 /nfs/dbraw/zinc/91/85/18/568918518.db2.gz JSSTUIITKRGUBW-JOCHJYFZSA-N 0 0 424.545 2.466 50 0 HEAARN Cc1cc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nn(C)c3C)CC2)c(C)s1 ZINC000058440757 568919071 /nfs/dbraw/zinc/91/90/71/568919071.db2.gz IEMKHTYHUSWHQB-UHFFFAOYSA-N 0 0 424.592 2.181 50 0 HEAARN Cc1nc(C)c(CC(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c(=O)[nH]1 ZINC000031288009 568921978 /nfs/dbraw/zinc/92/19/78/568921978.db2.gz MNUWOMKWARSPQD-UHFFFAOYSA-N 0 0 424.423 2.172 50 0 HEAARN Cc1nc(-n2cc(C(=O)c3cccc(N4CC(C)(C)C4=O)c3)nn2)nc2c1CCC2 ZINC000001385054 568922257 /nfs/dbraw/zinc/92/22/57/568922257.db2.gz ZCYMZYMCJYCXQG-UHFFFAOYSA-N 0 0 402.458 2.458 50 0 HEAARN COc1ccc(CC(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)c(OC)c1OC ZINC000012730758 568922349 /nfs/dbraw/zinc/92/23/49/568922349.db2.gz YAIRAOJWHYKOIJ-UHFFFAOYSA-N 0 0 412.439 2.404 50 0 HEAARN C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)c1ccc(F)cc1 ZINC000031311532 568922975 /nfs/dbraw/zinc/92/29/75/568922975.db2.gz YTEJBXXCJCBOIH-ZDUSSCGKSA-N 0 0 408.451 2.377 50 0 HEAARN CCOc1ccc(C(=O)N[C@H](C(=O)NC[C@@H](C(C)C)N2CCOCC2)C(C)C)cc1 ZINC000012735281 568924672 /nfs/dbraw/zinc/92/46/72/568924672.db2.gz VFTKPBCXZZGQOK-SFTDATJTSA-N 0 0 419.566 2.313 50 0 HEAARN Cn1ncc2c1ncn(CCC(=O)Nc1ccccc1NC(=O)c1ccccc1)c2=O ZINC000025876216 568927215 /nfs/dbraw/zinc/92/72/15/568927215.db2.gz VQJLFWMYNDUSAB-UHFFFAOYSA-N 0 0 416.441 2.411 50 0 HEAARN O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc(Cl)cc1Cl ZINC000001858854 568930814 /nfs/dbraw/zinc/93/08/14/568930814.db2.gz JKJRIJJVSUFGML-UHFFFAOYSA-N 0 0 423.252 2.266 50 0 HEAARN Cc1cc(NC(=O)CN2CCN(C(=O)c3cccc(Br)c3)CC2)no1 ZINC000012748821 568934955 /nfs/dbraw/zinc/93/49/55/568934955.db2.gz QQOGALQGPRPXJN-UHFFFAOYSA-N 0 0 407.268 2.142 50 0 HEAARN COc1ccc([C@@H](C)NC(=O)c2nc3nc(C)cc(C)n3n2)cc1Cn1cccn1 ZINC000084109842 568937972 /nfs/dbraw/zinc/93/79/72/568937972.db2.gz PBZZIADNJINANM-OAHLLOKOSA-N 0 0 405.462 2.486 50 0 HEAARN CC(C)(C)OC(=O)N1CCC(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)CC1 ZINC000004084639 568939980 /nfs/dbraw/zinc/93/99/80/568939980.db2.gz GPHATQXQPIKRCD-WBVHZDCISA-N 0 0 401.507 2.441 50 0 biogenic HEAARN COc1ccc(CC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1OC ZINC000004088612 568941283 /nfs/dbraw/zinc/94/12/83/568941283.db2.gz TZCPMGMGBLDRJB-UHFFFAOYSA-N 0 0 407.492 2.265 50 0 HEAARN COc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c(OC)c1 ZINC000004099821 568942572 /nfs/dbraw/zinc/94/25/72/568942572.db2.gz LFYGOESKVQTITL-UHFFFAOYSA-N 0 0 409.442 2.164 50 0 HEAARN Cc1ccc(NC(=O)CN2CCN(C(=O)CCNC(=O)c3cccc(C)c3)CC2)cc1 ZINC000012758551 568943358 /nfs/dbraw/zinc/94/33/58/568943358.db2.gz NDFIZSVXEOYSEI-UHFFFAOYSA-N 0 0 422.529 2.206 50 0 HEAARN CC(C)c1nnc(NC(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)s1 ZINC000012758497 568943493 /nfs/dbraw/zinc/94/34/93/568943493.db2.gz KLDRFVACWKGYCN-CYBMUJFWSA-N 0 0 410.521 2.371 50 0 HEAARN CC(C)(C)NS(=O)(=O)c1ccc(Br)c(C(=O)O[C@@H]2CCOC2)c1 ZINC000084199576 568944406 /nfs/dbraw/zinc/94/44/06/568944406.db2.gz PREGBEQUEULLNU-SNVBAGLBSA-N 0 0 406.298 2.472 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1C ZINC000012760434 568945286 /nfs/dbraw/zinc/94/52/86/568945286.db2.gz IWUUJCLKUKKGNC-UHFFFAOYSA-N 0 0 404.488 2.342 50 0 HEAARN CC(C)c1nc(SCC(=O)Nc2cccc(F)c2)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000004139025 568945983 /nfs/dbraw/zinc/94/59/83/568945983.db2.gz MQIWIKVYNLHSEI-UHFFFAOYSA-N 0 0 417.466 2.021 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)NCC(=O)NCC(C)(C)c2ccccc2)c1 ZINC000084326059 568946366 /nfs/dbraw/zinc/94/63/66/568946366.db2.gz KALCJNIJFRZTEU-UHFFFAOYSA-N 0 0 406.504 2.076 50 0 HEAARN C[C@@H](NC(=O)Cc1csc(-c2ccccn2)n1)c1ccc(S(N)(=O)=O)cc1 ZINC000012765339 568947850 /nfs/dbraw/zinc/94/78/50/568947850.db2.gz WSUYRJISBWOMPH-GFCCVEGCSA-N 0 0 402.501 2.272 50 0 HEAARN Cc1c(C(=O)NC23C[C@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)cnn1-c1ccccn1 ZINC000670461633 568951561 /nfs/dbraw/zinc/95/15/61/568951561.db2.gz PIXDPHFSZWLTAN-XBLGPDGASA-N 0 0 404.478 2.040 50 0 HEAARN C[C@@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O ZINC000084641032 568954450 /nfs/dbraw/zinc/95/44/50/568954450.db2.gz RMOFMPJPJYPKLN-NSHDSACASA-N 0 0 415.496 2.432 50 0 HEAARN CCOCCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(Cl)cc2)n(C)c1=O ZINC000004250847 568954997 /nfs/dbraw/zinc/95/49/97/568954997.db2.gz YRPOMXXGQCYCBH-UHFFFAOYSA-N 0 0 415.881 2.445 50 0 HEAARN CC(=O)N(Cc1ccc(NC(=O)C(=O)N[C@H](CCO)c2ccccc2)cc1)C1CC1 ZINC000084671310 568955351 /nfs/dbraw/zinc/95/53/51/568955351.db2.gz XUFGQKKOMYBOOE-OAQYLSRUSA-N 0 0 409.486 2.376 50 0 HEAARN C[C@H]1CCc2c(sc3ncn(CC(=O)CN4C(=O)c5ccccc5C4=O)c(=O)c32)C1 ZINC000084700311 568956163 /nfs/dbraw/zinc/95/61/63/568956163.db2.gz AZHODOBAESXEJC-LBPRGKRZSA-N 0 0 421.478 2.448 50 0 HEAARN O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NN1C(=O)NC2(CCCCC2)C1=O ZINC000012779656 568956663 /nfs/dbraw/zinc/95/66/63/568956663.db2.gz UMNAEWPQJXYGAJ-UHFFFAOYSA-N 0 0 415.446 2.097 50 0 HEAARN O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000012779676 568956725 /nfs/dbraw/zinc/95/67/25/568956725.db2.gz NPUMYGHKUDNCLK-KRWDZBQOSA-N 0 0 424.469 2.314 50 0 HEAARN CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)N2CCCCC2)c2ccccc21 ZINC000004272483 568957516 /nfs/dbraw/zinc/95/75/16/568957516.db2.gz BDQPNZSWVKBHGS-UHFFFAOYSA-N 0 0 419.547 2.296 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(Br)c1 ZINC000012780757 568957573 /nfs/dbraw/zinc/95/75/73/568957573.db2.gz QBAURSSMXSNHID-UHFFFAOYSA-N 0 0 402.270 2.313 50 0 HEAARN COc1ccc(NC(C)=O)cc1NC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1 ZINC000084774052 568959010 /nfs/dbraw/zinc/95/90/10/568959010.db2.gz DUJDEROYZVCLNV-UHFFFAOYSA-N 0 0 412.446 2.349 50 0 HEAARN O=C(NCCCn1ccnc1)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 ZINC000004317523 568962668 /nfs/dbraw/zinc/96/26/68/568962668.db2.gz MOBKTXGTTXAECN-UHFFFAOYSA-N 0 0 414.466 2.100 50 0 HEAARN C[C@@H](NC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C)c1ccccc1 ZINC000015673556 568962829 /nfs/dbraw/zinc/96/28/29/568962829.db2.gz HKNIMPKDXDHJDZ-CYBMUJFWSA-N 0 0 413.455 2.156 50 0 HEAARN C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCC1CCCCC1 ZINC000007977897 568963155 /nfs/dbraw/zinc/96/31/55/568963155.db2.gz UGAYFQVOJSWVCB-LLVKDONJSA-N 0 0 402.900 2.229 50 0 HEAARN C[C@H](CNC(=O)CN(C)S(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1ccccc1 ZINC000015678626 568966453 /nfs/dbraw/zinc/96/64/53/568966453.db2.gz VSZBQUHWNSSLNO-OAHLLOKOSA-N 0 0 413.499 2.069 50 0 HEAARN COC(=O)c1c2c(sc1NC(=O)c1ccc(C(=O)OC)cc1)CN(C(C)=O)CC2 ZINC000004281102 568966471 /nfs/dbraw/zinc/96/64/71/568966471.db2.gz QYOWOKLDQFGGBA-UHFFFAOYSA-N 0 0 416.455 2.478 50 0 HEAARN O=C(C=C1Nc2ccccc2S(=O)(=O)N1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000015678488 568966488 /nfs/dbraw/zinc/96/64/88/568966488.db2.gz HWHRNXDUSDFOMY-UHFFFAOYSA-N 0 0 418.906 2.401 50 0 HEAARN O=C(CCc1nnc2ccc(N3CCCC3)nn21)N1CCN(c2ccccc2F)CC1 ZINC000015678726 568966515 /nfs/dbraw/zinc/96/65/15/568966515.db2.gz JPVGPLYYGGLBDP-UHFFFAOYSA-N 0 0 423.496 2.145 50 0 HEAARN Cc1cc(C)n2nc(C(=O)Nc3ccccc3C(=O)N3C[C@@H](C)O[C@H](C)C3)nc2n1 ZINC000012792678 568969258 /nfs/dbraw/zinc/96/92/58/568969258.db2.gz OMSQKMGPZOVCDM-HUUCEWRRSA-N 0 0 408.462 2.243 50 0 HEAARN C/C=C/c1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(OC)c1 ZINC000008035322 568969646 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O=C(NCCCn1cnc2ccccc21)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000008136442 568977172 /nfs/dbraw/zinc/97/71/72/568977172.db2.gz LEBNPUVYXVMJLP-MRXNPFEDSA-N 0 0 420.469 2.367 50 0 HEAARN COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc(C)c2C)c(=O)[nH]c1=O ZINC000012799110 568977494 /nfs/dbraw/zinc/97/74/94/568977494.db2.gz GXQDCQSCQYDIRP-UHFFFAOYSA-N 0 0 422.485 2.229 50 0 HEAARN COc1ccc(CCNC(=O)CSc2[nH]c(=O)nc3c2CCCC3)cc1OC ZINC000004317037 568978530 /nfs/dbraw/zinc/97/85/30/568978530.db2.gz YKPGESWIHJIXEN-UHFFFAOYSA-N 0 0 403.504 2.117 50 0 HEAARN COC(=O)c1ccc(N[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 ZINC000008163454 568979357 /nfs/dbraw/zinc/97/93/57/568979357.db2.gz QHSBOJMGYCBQRG-CQSZACIVSA-N 0 0 419.503 2.471 50 0 HEAARN CCCn1c(N)c(C(=O)CN2CCCCC[C@@H]2c2ccc(OC)cc2)c(=O)[nH]c1=O ZINC000008184733 568980175 /nfs/dbraw/zinc/98/01/75/568980175.db2.gz MTSXCKDRNTZOGE-QGZVFWFLSA-N 0 0 414.506 2.337 50 0 HEAARN CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C[C@H](C)S3)CC1 ZINC000015730351 568980903 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O=C(CCc1nnc2ccc(NCc3ccc4c(c3)OCO4)nn21)Nc1cccnc1 ZINC000015776661 569000108 /nfs/dbraw/zinc/00/01/08/569000108.db2.gz RYJSZACOGRZWFX-UHFFFAOYSA-N 0 0 417.429 2.431 50 0 HEAARN COc1nn(C)cc1C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 ZINC000038555046 569001424 /nfs/dbraw/zinc/00/14/24/569001424.db2.gz XPZSTZKMQAVPJP-MRXNPFEDSA-N 0 0 420.535 2.100 50 0 HEAARN CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C ZINC000085597934 569002598 /nfs/dbraw/zinc/00/25/98/569002598.db2.gz OLVOOWUBRBSTSS-UHFFFAOYSA-N 0 0 409.483 2.458 50 0 HEAARN COCCn1c(C)cc(C(=O)CSc2nnc(SCC(N)=O)s2)c1C ZINC000006107404 569003208 /nfs/dbraw/zinc/00/32/08/569003208.db2.gz QLHGMYCBHUKVMO-UHFFFAOYSA-N 0 0 400.551 2.155 50 0 HEAARN Cn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccn4)CC3)ccc21 ZINC000015784204 569003478 /nfs/dbraw/zinc/00/34/78/569003478.db2.gz QSZIACWILMDGQS-UHFFFAOYSA-N 0 0 412.515 2.290 50 0 HEAARN Cc1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1S(=O)(=O)N1CCCCC1 ZINC000006110336 569003487 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C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCn1nnc2ccccc2c1=O ZINC000006125179 569009917 /nfs/dbraw/zinc/00/99/17/569009917.db2.gz IQTWGEFTZWLYGW-LBPRGKRZSA-N 0 0 416.434 2.192 50 0 HEAARN C[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cccc(Cl)c1Cl ZINC000012847953 569010254 /nfs/dbraw/zinc/01/02/54/569010254.db2.gz FHBGGEXIOYGNFG-SKDRFNHKSA-N 0 0 409.291 2.288 50 0 HEAARN COc1cnc(CSc2nnnn2C)cc1OCC(=O)Nc1ccccc1C ZINC000015824220 569011194 /nfs/dbraw/zinc/01/11/94/569011194.db2.gz GFLWXBSEPHARJO-UHFFFAOYSA-N 0 0 400.464 2.232 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)N2CCC3(CC2)Nc2ccccc2C(=O)N3)c1 ZINC000015828554 569011762 /nfs/dbraw/zinc/01/17/62/569011762.db2.gz GUMUSYMPDQCAIM-UHFFFAOYSA-N 0 0 417.487 2.040 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCCCC1 ZINC000035268036 569015734 /nfs/dbraw/zinc/01/57/34/569015734.db2.gz VSVSFZUKMBUTOH-UHFFFAOYSA-N 0 0 401.532 2.159 50 0 HEAARN COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1cccc(C(F)(F)F)c1)c(=O)n2C ZINC000015880287 569017845 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2.236 50 0 HEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ncnc3sccc32)c1 ZINC000003599041 569066174 /nfs/dbraw/zinc/06/61/74/569066174.db2.gz MRJOPPXQYIGJOJ-UHFFFAOYSA-N 0 0 401.400 2.282 50 0 HEAARN COc1ccc(C[C@]2(C)NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC ZINC000006580544 569066888 /nfs/dbraw/zinc/06/68/88/569066888.db2.gz FQTBPVSTFUAPDV-NRFANRHFSA-N 0 0 415.421 2.335 50 0 HEAARN CCOC(=O)[C@H](C)NC(=O)N1CCc2c(c(COCc3cccc(F)c3)nn2C)C1 ZINC000064565939 569067156 /nfs/dbraw/zinc/06/71/56/569067156.db2.gz RWVGOLMCZDEEDC-AWEZNQCLSA-N 0 0 418.469 2.295 50 0 HEAARN COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H](C)N1CCN(C(=O)c2ccco2)CC1 ZINC000035945886 569067187 /nfs/dbraw/zinc/06/71/87/569067187.db2.gz CAJFIMGVOSYEQE-CQSZACIVSA-N 0 0 424.457 2.333 50 0 HEAARN COC(=O)c1ccccc1NC(=O)Cn1c(C)cc2nc3sc(C)nn3c(=O)c21 ZINC000064567268 569067353 /nfs/dbraw/zinc/06/73/53/569067353.db2.gz YWSLQKHQJZFXER-UHFFFAOYSA-N 0 0 411.443 2.148 50 0 HEAARN COc1ccc(NC(=O)Cn2nc3c4ccc(F)cc4ncn3c2=O)cc1Cl ZINC000064567705 569067388 /nfs/dbraw/zinc/06/73/88/569067388.db2.gz XIEDCLSARCUMQQ-UHFFFAOYSA-N 0 0 401.785 2.484 50 0 HEAARN CCc1ccccc1OCC(=O)N(C)Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C ZINC000006589718 569068285 /nfs/dbraw/zinc/06/82/85/569068285.db2.gz MTTGGLLHMZFCNJ-SFHVURJKSA-N 0 0 419.547 2.459 50 0 HEAARN O=C(CSc1nnc2c(=O)n(-c3ccccc3)ccn12)Nc1ccc2c(c1)OCO2 ZINC000064593476 569069524 /nfs/dbraw/zinc/06/95/24/569069524.db2.gz ONFDSBAJXZEYLD-UHFFFAOYSA-N 0 0 421.438 2.340 50 0 HEAARN COC(=O)Cc1csc(N(C)S(=O)(=O)c2cc(OC)c(OC)cc2C)n1 ZINC000089575498 569070466 /nfs/dbraw/zinc/07/04/66/569070466.db2.gz BRKDFYNFVBPFLS-UHFFFAOYSA-N 0 0 400.478 2.009 50 0 HEAARN COc1ccc(CC(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)cc1OC ZINC000006604409 569070814 /nfs/dbraw/zinc/07/08/14/569070814.db2.gz APUPYOVFQSAKHU-CYBMUJFWSA-N 0 0 401.415 2.396 50 0 HEAARN COCCn1c(=O)c2c(nc3n2cc(C)n3-c2cccc(Cl)c2C)n(C)c1=O ZINC000004250676 569071110 /nfs/dbraw/zinc/07/11/10/569071110.db2.gz NKROUWARNUTBOO-UHFFFAOYSA-N 0 0 401.854 2.055 50 0 HEAARN COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4nc(C)c[nH]4)C3)C2=O)c1OC ZINC000426551405 569073368 /nfs/dbraw/zinc/07/33/68/569073368.db2.gz YNTBGAMTGAMCMJ-JOCHJYFZSA-N 0 0 412.490 2.390 50 0 HEAARN Cn1c2ccc(NC(=O)CCC(=O)NCCc3ccc(Cl)cc3)nc2n(C)c1=O ZINC000006633102 569075735 /nfs/dbraw/zinc/07/57/35/569075735.db2.gz VKSHXOFMBPJIIT-UHFFFAOYSA-N 0 0 415.881 2.003 50 0 HEAARN C[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccccc2)C1=O ZINC000036027117 569079819 /nfs/dbraw/zinc/07/98/19/569079819.db2.gz LGEAQLBIQHFEHY-INIZCTEOSA-N 0 0 417.506 2.327 50 0 HEAARN O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000006651740 569081558 /nfs/dbraw/zinc/08/15/58/569081558.db2.gz NLROXWHHYHYEFX-UHFFFAOYSA-N 0 0 416.441 2.454 50 0 HEAARN COCCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@@H]1c1cccc(OC)c1 ZINC000036045684 569082057 /nfs/dbraw/zinc/08/20/57/569082057.db2.gz FHPYMJFBNTWYGI-WOJBJXKFSA-N 0 0 400.450 2.453 50 0 HEAARN Cc1ccc(N2C(=O)N(CC(=O)c3ccc(S(C)(=O)=O)cc3)C(=O)[C@@H]2C)cc1 ZINC000006653659 569082653 /nfs/dbraw/zinc/08/26/53/569082653.db2.gz CZDKRYQQQDLUQH-AWEZNQCLSA-N 0 0 400.456 2.439 50 0 HEAARN COc1cccc(C(=O)N2C[C@@H](c3ccccc3OC)[C@H](C(=O)N3CCOCC3)C2)c1 ZINC000036051841 569083849 /nfs/dbraw/zinc/08/38/49/569083849.db2.gz HCRNFCGHQBBPNL-LEWJYISDSA-N 0 0 424.497 2.418 50 0 HEAARN COc1ccc([C@H]2CN(C(=O)c3ccccc3)C[C@@H]2C(=O)N2CCOCC2)c(OC)c1 ZINC000036062247 569084886 /nfs/dbraw/zinc/08/48/86/569084886.db2.gz FPGMRMHFVOYCLU-RTWAWAEBSA-N 0 0 424.497 2.418 50 0 HEAARN COCCCNC(=O)[C@H]1CN(C(=O)NC(C)(C)C)C[C@@H]1c1ccc(OC)cc1OC ZINC000036060662 569085338 /nfs/dbraw/zinc/08/53/38/569085338.db2.gz QVLRXWZVXYSIMT-MSOLQXFVSA-N 0 0 421.538 2.380 50 0 HEAARN CCN(CC)C(=O)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(C)c2)c1=O ZINC000036085278 569087683 /nfs/dbraw/zinc/08/76/83/569087683.db2.gz FJPGQKNTHUICPC-UHFFFAOYSA-N 0 0 410.449 2.372 50 0 HEAARN O=C(NCc1ccccc1)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2)c1=O ZINC000036085885 569087724 /nfs/dbraw/zinc/08/77/24/569087724.db2.gz DASYCKGBCQLEIA-UHFFFAOYSA-N 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CCNC(=S)N1CCC([C@@H](NC(=O)c2ccccc2C)C(=O)N2CCCC2)CC1 ZINC000036214491 569112781 /nfs/dbraw/zinc/11/27/81/569112781.db2.gz BFFGGUKJGGHPSX-LJQANCHMSA-N 0 0 416.591 2.322 50 0 HEAARN Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nccnc21 ZINC000064887538 569114979 /nfs/dbraw/zinc/11/49/79/569114979.db2.gz YVGZYVFZICENNY-UHFFFAOYSA-N 0 0 419.416 2.088 50 0 HEAARN COc1ccc(NC(=O)CN2CCN(Cc3ccccc3)C(=O)C2=O)cc1Cl ZINC000064888487 569115124 /nfs/dbraw/zinc/11/51/24/569115124.db2.gz CSPNWPYKVHKMJQ-UHFFFAOYSA-N 0 0 401.850 2.158 50 0 HEAARN Cc1nc(-c2ccc(N3CCN(C(=O)[C@H](C)NC(=O)c4ccco4)CC3)cc2)no1 ZINC000064889437 569115800 /nfs/dbraw/zinc/11/58/00/569115800.db2.gz WLZHGHRPIJJHOA-AWEZNQCLSA-N 0 0 409.446 2.105 50 0 HEAARN Cc1ccccc1CNC(=O)CCn1nc(C(=O)N2CCc3ccccc32)ccc1=O ZINC000064891726 569117650 /nfs/dbraw/zinc/11/76/50/569117650.db2.gz QQTKAUUEEHWXEK-UHFFFAOYSA-N 0 0 416.481 2.461 50 0 HEAARN C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(=O)n(CCC(=O)Nc2cccnc2)n1 ZINC000064892019 569117746 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CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)NCCC(C)C)c(C)cc32)no1 ZINC000065022677 569154649 /nfs/dbraw/zinc/15/46/49/569154649.db2.gz GPBDLRBPRDZHQK-UHFFFAOYSA-N 0 0 422.507 2.190 50 0 HEAARN Cc1ccc(CC(=O)N2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1 ZINC000065024372 569155321 /nfs/dbraw/zinc/15/53/21/569155321.db2.gz WINWFMOFZVJNBD-UHFFFAOYSA-N 0 0 412.534 2.372 50 0 HEAARN COc1cccc(NC(=O)[C@@H](C)n2cnc3nc(N4CCCCC4)ncc3c2=O)c1 ZINC000065026803 569155822 /nfs/dbraw/zinc/15/58/22/569155822.db2.gz HJXPLNFJCLUJEK-CQSZACIVSA-N 0 0 408.462 2.385 50 0 HEAARN CCCn1c2nnc(CCCC(=O)NC[C@@H]3CCCO3)n2c2ccsc2c1=O ZINC000006868455 569159414 /nfs/dbraw/zinc/15/94/14/569159414.db2.gz SXDMVDNGYVKIFV-ZDUSSCGKSA-N 0 0 403.508 2.134 50 0 HEAARN CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)CC1 ZINC000006866983 569159615 /nfs/dbraw/zinc/15/96/15/569159615.db2.gz ARYMEFBMMCIQAE-GJZGRUSLSA-N 0 0 421.563 2.300 50 0 HEAARN O=C(CN1CCN(C(=O)COc2ccc3c(c2)CCC3)CC1)Nc1ccc(F)cc1 ZINC000036384765 569159780 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Cc1ccccc1CNC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1 ZINC000065113976 569180954 /nfs/dbraw/zinc/18/09/54/569180954.db2.gz PQTVFBQXLYYETB-UHFFFAOYSA-N 0 0 400.460 2.225 50 0 HEAARN COc1ccc(CNC(=O)c2ccc(CN3CCN(C(C)C)C(=O)C3=O)cc2)cc1 ZINC000065129837 569181787 /nfs/dbraw/zinc/18/17/87/569181787.db2.gz BHHJNZQWQOOMEJ-UHFFFAOYSA-N 0 0 409.486 2.204 50 0 biogenic HEAARN Cc1nnc(-c2cccnc2N2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)o1 ZINC000065117853 569181880 /nfs/dbraw/zinc/18/18/80/569181880.db2.gz DZKNXHVIXCOLRO-UHFFFAOYSA-N 0 0 417.466 2.398 50 0 HEAARN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2cccs2)cc1 ZINC000006939025 569185359 /nfs/dbraw/zinc/18/53/59/569185359.db2.gz BVYJOSBKFCRHPC-UHFFFAOYSA-N 0 0 413.480 2.418 50 0 HEAARN Cn1cc(C(=O)Nc2cccc(Cl)c2)c(S(=O)(=O)N2CCSCC2)n1 ZINC000065151991 569185921 /nfs/dbraw/zinc/18/59/21/569185921.db2.gz OOCBIBMGLVKEER-UHFFFAOYSA-N 0 0 400.913 2.063 50 0 HEAARN Cc1ccc2c(c1)N(CC(=O)OC(C)C)N=C(C(=O)N1CCCCCC1)S2(=O)=O ZINC000065183346 569190990 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O=C(CCNC(=O)c1ccc(Br)cc1)NCc1nnc2n1CCCCC2 ZINC000014485147 569260110 /nfs/dbraw/zinc/26/01/10/569260110.db2.gz CTOXKSOVYOQWBB-UHFFFAOYSA-N 0 0 420.311 2.203 50 0 HEAARN Cc1cc(I)cn(CC(=O)Nc2ccc3c(c2)OCO3)c1=O ZINC000089591474 569260988 /nfs/dbraw/zinc/26/09/88/569260988.db2.gz IBPSTYMEJGNQJM-UHFFFAOYSA-N 0 0 412.183 2.129 50 0 HEAARN O=C(C[C@H]1C=CS(=O)(=O)C1)OCc1cc2c(cc1Br)OCCO2 ZINC000089762015 569263533 /nfs/dbraw/zinc/26/35/33/569263533.db2.gz WCLDSGGPAUNTBN-SNVBAGLBSA-N 0 0 403.250 2.212 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)Nc1ccccc1F ZINC000089814126 569266454 /nfs/dbraw/zinc/26/64/54/569266454.db2.gz MWDVNXZXJSOAIG-UHFFFAOYSA-N 0 0 413.421 2.049 50 0 HEAARN NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cccc3ccccc32)cc1 ZINC000089873176 569267420 /nfs/dbraw/zinc/26/74/20/569267420.db2.gz PRBSCEWHYPGSGE-UHFFFAOYSA-N 0 0 412.467 2.003 50 0 HEAARN COc1ccc(OC)c([C@H](C)NC(=O)CN2CCC([C@H](O)c3nccn3C)CC2)c1 ZINC000089904592 569268104 /nfs/dbraw/zinc/26/81/04/569268104.db2.gz 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O=C(COC(=O)CN1C(=O)C(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1 ZINC000002072795 569277721 /nfs/dbraw/zinc/27/77/21/569277721.db2.gz JCJAQRMKDDJOAM-UHFFFAOYSA-N 0 0 406.316 2.417 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000002872451 569278303 /nfs/dbraw/zinc/27/83/03/569278303.db2.gz MCOUJDNUJIRDFQ-CYBMUJFWSA-N 0 0 406.460 2.177 50 0 HEAARN COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N23)cc1 ZINC000002094137 569280780 /nfs/dbraw/zinc/28/07/80/569280780.db2.gz MYZKESBEHPSPFW-GHTZIAJQSA-N 0 0 403.438 2.269 50 0 biogenic HEAARN COC[C@H](C)n1c(C)cc(C(=O)COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1C ZINC000252457153 569286438 /nfs/dbraw/zinc/28/64/38/569286438.db2.gz FVMQGOPTWDBIID-ZSOFBXJNSA-N 0 0 408.520 2.492 50 0 HEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252477080 569288581 /nfs/dbraw/zinc/28/85/81/569288581.db2.gz HVESMRVSHBWITQ-LJQANCHMSA-N 0 0 424.478 2.318 50 0 HEAARN COc1ccc(CCNC(=O)CC[C@H]2NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 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ZINC000007754213 569307115 /nfs/dbraw/zinc/30/71/15/569307115.db2.gz ALJMALZNIPBFEN-UHFFFAOYSA-N 0 0 401.257 2.183 50 0 HEAARN CCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000007777202 569308611 /nfs/dbraw/zinc/30/86/11/569308611.db2.gz QZNMTBQWJOXUPW-LJQANCHMSA-N 0 0 411.477 2.339 50 0 HEAARN CCOC(=O)CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000007778517 569308862 /nfs/dbraw/zinc/30/88/62/569308862.db2.gz ZVTLHKYUHOYERY-UHFFFAOYSA-N 0 0 403.362 2.308 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3Cl)CC2)cc1 ZINC000007805206 569311792 /nfs/dbraw/zinc/31/17/92/569311792.db2.gz ZLFIDFZFIOFHII-UHFFFAOYSA-N 0 0 408.907 2.424 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C(=O)NC)cc2)c1 ZINC000007814039 569312455 /nfs/dbraw/zinc/31/24/55/569312455.db2.gz WPLQZTZHMABBHB-UHFFFAOYSA-N 0 0 407.467 2.468 50 0 HEAARN CN(CCCOc1cccc(I)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000195651882 569312797 /nfs/dbraw/zinc/31/27/97/569312797.db2.gz KROFIMUZSOTWEU-CYBMUJFWSA-N 0 0 409.289 2.179 50 0 HEAARN O=C(NCc1nnc2ccccn21)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000007898593 569318941 /nfs/dbraw/zinc/31/89/41/569318941.db2.gz ICYIHQOHXQVAIP-UHFFFAOYSA-N 0 0 407.455 2.460 50 0 HEAARN CCOc1cc(C=c2sc3nc4c(ccc(C)c4C)n3c2=O)ccc1OCC(N)=O ZINC000252667866 569319135 /nfs/dbraw/zinc/31/91/35/569319135.db2.gz DLWGRYMQZXUESE-UHFFFAOYSA-N 0 0 423.494 2.337 50 0 HEAARN COc1ccc(/C=C2/SC(=O)N(CCCC(=O)N3CCOCC3)C2=O)cc1OC ZINC000001470422 569320402 /nfs/dbraw/zinc/32/04/02/569320402.db2.gz ZJUSWVDDQDIHQM-GHRIWEEISA-N 0 0 420.487 2.379 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1cccnc1)C1CC1 ZINC000007909795 569321585 /nfs/dbraw/zinc/32/15/85/569321585.db2.gz LCMIXZMMCFSLMP-UHFFFAOYSA-N 0 0 415.515 2.216 50 0 HEAARN O=C1NC(=O)[C@](CCCC[C@@]2(c3ccccc3)NC(=O)NC2=O)(c2ccccc2)N1 ZINC000002273542 569327626 /nfs/dbraw/zinc/32/76/26/569327626.db2.gz HIWCSJQVHKVCJA-VXKWHMMOSA-N 0 0 406.442 2.017 50 0 HEAARN CC(C)(C)OC(=O)N1CC2(C1)[C@H](NC(=O)OCc1ccccc1)CCS2(=O)=O ZINC000095627033 569359059 /nfs/dbraw/zinc/35/90/59/569359059.db2.gz CKWSIHUPIGVVKT-OAHLLOKOSA-N 0 0 410.492 2.089 50 0 HEAARN Cc1ccc(S(=O)(=O)N2C[C@@H]3OCC(=O)N([C@H](C)c4ccccc4)[C@H]3C2)cc1 ZINC000095836992 569359234 /nfs/dbraw/zinc/35/92/34/569359234.db2.gz PSKSRPPFSUGSEY-UXPWSPDFSA-N 0 0 400.500 2.357 50 0 HEAARN NC(=O)C[C@H](c1ccc2c(c1)OCO2)c1oc(CN2CCCCC2)cc(=O)c1O ZINC000253396635 569365323 /nfs/dbraw/zinc/36/53/23/569365323.db2.gz BEGATJFOUINKCJ-OAHLLOKOSA-N 0 0 400.431 2.067 50 0 biogenic HEAARN COc1ccc2occ([C@H](CC(N)=O)c3c(Cc4ccccc4)[nH][nH]c3=O)c(=O)c2c1 ZINC000253401343 569365715 /nfs/dbraw/zinc/36/57/15/569365715.db2.gz FNTYPSJRWOIIFN-HNNXBMFYSA-N 0 0 419.437 2.416 50 0 biogenic HEAARN COc1cc2c(cc1OC)CN(C(=O)CCc1nc3ccccc3n(C)c1=O)CC2 ZINC000253414250 569367042 /nfs/dbraw/zinc/36/70/42/569367042.db2.gz WWWXHIXPVZGHEQ-UHFFFAOYSA-N 0 0 407.470 2.468 50 0 biogenic HEAARN CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1 ZINC000002334130 569375206 /nfs/dbraw/zinc/37/52/06/569375206.db2.gz PHZLKFWOUGCJAR-UHFFFAOYSA-N 0 0 401.898 2.372 50 0 biogenic HEAARN COCCCn1c(-c2ccc(Cl)cc2)cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000002341190 569376375 /nfs/dbraw/zinc/37/63/75/569376375.db2.gz DHEREIARARZBNS-UHFFFAOYSA-N 0 0 401.854 2.043 50 0 HEAARN COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C ZINC000002346739 569379326 /nfs/dbraw/zinc/37/93/26/569379326.db2.gz ZGYANYWNOKXNIY-UHFFFAOYSA-N 0 0 403.442 2.105 50 0 HEAARN O=C([C@H]1[C@@H](c2ccc3c(c2)OCO3)NC(=O)N[C@@]1(O)c1ccccc1)C(F)(F)F ZINC000027753846 569393103 /nfs/dbraw/zinc/39/31/03/569393103.db2.gz AXRMKSSAMFKQTR-IIDMSEBBSA-N 0 0 408.332 2.362 50 0 HEAARN COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H]4C=CC=NN4[C@H](C(=O)C(C)(C)C)[C@H]3C2=O)c1 ZINC000002398586 569394699 /nfs/dbraw/zinc/39/46/99/569394699.db2.gz APZLAPIVUFZDQS-MGHWNKPDSA-N 0 0 411.458 2.033 50 0 HEAARN CN(C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)C1CCOCC1 ZINC000055269732 569397624 /nfs/dbraw/zinc/39/76/24/569397624.db2.gz WSTQBVITPZRVLZ-KRWDZBQOSA-N 0 0 413.440 2.033 50 0 HEAARN CCOc1ccccc1/C=c1/sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O ZINC000002420975 569398084 /nfs/dbraw/zinc/39/80/84/569398084.db2.gz GHUJWFYCVJAXQC-LDADJPATSA-N 0 0 409.442 2.188 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000002444012 569400982 /nfs/dbraw/zinc/40/09/82/569400982.db2.gz OTQBTSQJTSZRGF-DYESRHJHSA-N 0 0 424.538 2.380 50 0 HEAARN O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)N(Cc1ccccc1F)C1CC1 ZINC000007945285 569402850 /nfs/dbraw/zinc/40/28/50/569402850.db2.gz IZXIKECJDVYIFD-UHFFFAOYSA-N 0 0 409.417 2.308 50 0 HEAARN Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)no1 ZINC000012897354 569404797 /nfs/dbraw/zinc/40/47/97/569404797.db2.gz RAPAGQRQJCEFGK-ZDXOVATRSA-N 0 0 418.453 2.110 50 0 HEAARN CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O ZINC000012903608 569404809 /nfs/dbraw/zinc/40/48/09/569404809.db2.gz HDCVFVNNGSUQIV-IBGZPJMESA-N 0 0 400.460 2.033 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(C)(C)c2nocc2C(=O)OC)cc1 ZINC000328593368 569415548 /nfs/dbraw/zinc/41/55/48/569415548.db2.gz GXQXZBZIGWPHGR-UHFFFAOYSA-N 0 0 423.491 2.157 50 0 HEAARN COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(CC[S@](C)=O)CC2)cc1 ZINC000078969593 569422402 /nfs/dbraw/zinc/42/24/02/569422402.db2.gz VXMPWHKUMHIOSR-ONOMSOESSA-N 0 0 415.559 2.371 50 0 HEAARN COC(=O)NCCC(=O)Nc1ccc(-c2nnc(CNC(=O)OC(C)(C)C)[nH]2)cc1 ZINC000078993812 569423179 /nfs/dbraw/zinc/42/31/79/569423179.db2.gz DAHHZLHTZOYPHY-UHFFFAOYSA-N 0 0 418.454 2.181 50 0 HEAARN CCc1ncc(C(=O)NCCN2C(=O)SC(=Cc3ccc4c(c3)OCO4)C2=O)[nH]1 ZINC000079014256 569423630 /nfs/dbraw/zinc/42/36/30/569423630.db2.gz OGXKEONQQOXQII-OVCLIPMQSA-N 0 0 414.443 2.167 50 0 HEAARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@H](C)CO[C@H]1CCOC1 ZINC000079057743 569426066 /nfs/dbraw/zinc/42/60/66/569426066.db2.gz IUEVLRHVNOWSCX-MFKMUULPSA-N 0 0 415.416 2.003 50 0 HEAARN Cc1c(NC(=O)N(CCO)CCN2CCOCC2)cccc1OCC(F)(F)F ZINC000079067996 569426586 /nfs/dbraw/zinc/42/65/86/569426586.db2.gz MIZIYZUZJHQQKP-UHFFFAOYSA-N 0 0 405.417 2.095 50 0 HEAARN Cc1oc(C(=O)N[C@H](C)c2cnn(-c3ccc(F)cc3)c2C)cc1S(N)(=O)=O ZINC000079074663 569426977 /nfs/dbraw/zinc/42/69/77/569426977.db2.gz YIKOOWKRVOWUDY-SNVBAGLBSA-N 0 0 406.439 2.360 50 0 HEAARN CN(C)C(=O)CN1CCC(NC(=O)c2cncc(-c3ccc(N(C)C)cc3)c2)CC1 ZINC000079107596 569427905 /nfs/dbraw/zinc/42/79/05/569427905.db2.gz CRDTYMNFLFUYTO-UHFFFAOYSA-N 0 0 409.534 2.097 50 0 HEAARN CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OCC(N)=O)cc1 ZINC000079190604 569429175 /nfs/dbraw/zinc/42/91/75/569429175.db2.gz ZQWZZZWAKCZION-XLIONFOSSA-N 0 0 409.394 2.113 50 0 biogenic HEAARN COc1ccc2cnn(CC(=O)Nc3nnc(CC(C)C)s3)c(=O)c2c1OC ZINC000079486705 569432097 /nfs/dbraw/zinc/43/20/97/569432097.db2.gz UERUDWXVNHWLEZ-UHFFFAOYSA-N 0 0 403.464 2.102 50 0 HEAARN CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000048991424 571040890 /nfs/dbraw/zinc/04/08/90/571040890.db2.gz ULYHCIFZPVDRLR-UHFFFAOYSA-N 0 0 412.899 2.059 50 0 HEAARN Cc1cc(=NC(=O)CCCc2c[nH]c3ccccc23)n([C@@H]2CCS(=O)(=O)C2)[nH]1 ZINC000334159399 571050405 /nfs/dbraw/zinc/05/04/05/571050405.db2.gz YSCKUIAMJPGZBC-MRXNPFEDSA-N 0 0 400.504 2.416 50 0 HEAARN CCOc1ccc(-n2ccn(CC(=O)N[C@H]3CCc4ccccc43)c(=O)c2=O)cc1 ZINC000067256177 571056145 /nfs/dbraw/zinc/05/61/45/571056145.db2.gz WBPXLBAKXQETIR-FQEVSTJZSA-N 0 0 405.454 2.202 50 0 HEAARN Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008591283 571085885 /nfs/dbraw/zinc/08/58/85/571085885.db2.gz PXBIZXUNMUYYKM-UHFFFAOYSA-N 0 0 415.349 2.224 50 0 HEAARN CCOc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)N(C)C ZINC000008602055 571090536 /nfs/dbraw/zinc/09/05/36/571090536.db2.gz VUJJVZBQYLKAIG-UHFFFAOYSA-N 0 0 405.520 2.323 50 0 HEAARN Cc1cccc(C(=O)NCC(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)c1 ZINC000008605395 571091776 /nfs/dbraw/zinc/09/17/76/571091776.db2.gz WGPRDEZMYWRUFM-UHFFFAOYSA-N 0 0 414.487 2.131 50 0 HEAARN Cc1ccc(C)c(N2CCN(C(=O)CCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1 ZINC000008608257 571093073 /nfs/dbraw/zinc/09/30/73/571093073.db2.gz UHPRLGTUMPIJJT-UHFFFAOYSA-N 0 0 406.486 2.046 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2C[C@H]1C(=O)NC(C)C ZINC000008608398 571093451 /nfs/dbraw/zinc/09/34/51/571093451.db2.gz MVSINAOTPXJUJF-IBGZPJMESA-N 0 0 407.536 2.054 50 0 HEAARN Cn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)cc3Cl)C2)c1 ZINC000008608389 571093481 /nfs/dbraw/zinc/09/34/81/571093481.db2.gz FFPAECLMKZJVQC-NSHDSACASA-N 0 0 400.863 2.252 50 0 HEAARN COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCC[C@@H](C)C2)cn1C ZINC000008609923 571094107 /nfs/dbraw/zinc/09/41/07/571094107.db2.gz ZCAMBSLQCPJKQM-OAHLLOKOSA-N 0 0 405.520 2.384 50 0 HEAARN COc1ccccc1-n1c(-c2cccs2)cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000008626351 571097110 /nfs/dbraw/zinc/09/71/10/571097110.db2.gz SWERXKGFJMIFAY-UHFFFAOYSA-N 0 0 407.455 2.413 50 0 HEAARN Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2F)c(=O)n3C)n1Cc1ccco1 ZINC000008656851 571099183 /nfs/dbraw/zinc/09/91/83/571099183.db2.gz VOOIJFXTDAQWFB-UHFFFAOYSA-N 0 0 407.405 2.287 50 0 HEAARN c1ccc(-n2nnnc2CSc2nnc(N3CCOCC3)n2-c2ccccc2)cc1 ZINC000008707953 571104243 /nfs/dbraw/zinc/10/42/43/571104243.db2.gz ZNVIIWCRIITAKN-UHFFFAOYSA-N 0 0 420.502 2.372 50 0 HEAARN O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc2c(c1)OCO2 ZINC000008720497 571106995 /nfs/dbraw/zinc/10/69/95/571106995.db2.gz JUZGTFUPPPCCRG-UHFFFAOYSA-N 0 0 421.500 2.326 50 0 HEAARN O=C(NCC1(c2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008723464 571107242 /nfs/dbraw/zinc/10/72/42/571107242.db2.gz ZVPOXGNGQHPOMI-UHFFFAOYSA-N 0 0 400.500 2.169 50 0 HEAARN CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2cccnc2)n1C ZINC000008754307 571113066 /nfs/dbraw/zinc/11/30/66/571113066.db2.gz XPCLAQBTPIKOSJ-UHFFFAOYSA-N 0 0 411.487 2.399 50 0 HEAARN CC[C@@]1(C)NC(=O)N(CC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)C1=O ZINC000008761902 571114046 /nfs/dbraw/zinc/11/40/46/571114046.db2.gz BYWZSTDVTIPUGN-OAQYLSRUSA-N 0 0 410.478 2.331 50 0 HEAARN O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(C(=O)NC2CC2)c1 ZINC000008777461 571118066 /nfs/dbraw/zinc/11/80/66/571118066.db2.gz YCMMABYZMLJWQP-UHFFFAOYSA-N 0 0 406.236 2.303 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)Cn1cnc2sc(C(N)=O)c(C)c2c1=O ZINC000008844011 571124552 /nfs/dbraw/zinc/12/45/52/571124552.db2.gz GXDUAPWAGZAJOX-UHFFFAOYSA-N 0 0 406.851 2.166 50 0 HEAARN CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1CCOCC1 ZINC000039642055 571133977 /nfs/dbraw/zinc/13/39/77/571133977.db2.gz GTYTYHICIWPSMP-LJQANCHMSA-N 0 0 404.507 2.141 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2cc(Cl)c3c(c2)OCCO3)c1 ZINC000040039957 571142304 /nfs/dbraw/zinc/14/23/04/571142304.db2.gz UXJZWLFLBPGIOH-UHFFFAOYSA-N 0 0 412.895 2.352 50 0 HEAARN C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)c1cccnc1 ZINC000040039988 571142307 /nfs/dbraw/zinc/14/23/07/571142307.db2.gz LPCPPJSIZACEEV-ZDUSSCGKSA-N 0 0 408.911 2.408 50 0 HEAARN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)NC1CCCCC1 ZINC000040040336 571142601 /nfs/dbraw/zinc/14/26/01/571142601.db2.gz ZYPAVXHKSNKUAO-IBGZPJMESA-N 0 0 414.506 2.390 50 0 HEAARN CN(C)CCNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000008912364 571148620 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O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1 ZINC000011697578 132349732 /nfs/dbraw/zinc/34/97/32/132349732.db2.gz WVGPXTSRPZESAM-UHFFFAOYSA-N 0 0 414.466 2.265 50 0 HEAARN Cc1cccc(S(=O)(=O)N2CCN(c3ccc(Nc4cccnc4)nn3)CC2)c1 ZINC000011697702 132349859 /nfs/dbraw/zinc/34/98/59/132349859.db2.gz DNVASOBZRYSUSJ-UHFFFAOYSA-N 0 0 410.503 2.435 50 0 HEAARN Cc1cccc(N2CCN(S(=O)(=O)CCCNC(=O)Cc3cccs3)CC2)c1 ZINC000011796695 132350822 /nfs/dbraw/zinc/35/08/22/132350822.db2.gz MARMXOCUIMJBJO-UHFFFAOYSA-N 0 0 421.588 2.257 50 0 HEAARN O=C(NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000011796192 132350825 /nfs/dbraw/zinc/35/08/25/132350825.db2.gz FBEODMIYVUPJAL-UHFFFAOYSA-N 0 0 423.485 2.237 50 0 HEAARN Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCc1cccnc1 ZINC000011907625 132352087 /nfs/dbraw/zinc/35/20/87/132352087.db2.gz ATMIPJXDHBPLPZ-UHFFFAOYSA-N 0 0 409.533 2.107 50 0 HEAARN COC(=O)CN(C)C(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000011997531 132352837 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415.515 2.389 50 0 HEAARN CC(=O)N[C@H](CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cccs1 ZINC000029717212 519696239 /nfs/dbraw/zinc/69/62/39/519696239.db2.gz NFBOYSYIQHYSAS-LJQANCHMSA-N 0 0 401.532 2.464 50 0 HEAARN CC(=O)N[C@H]1[C@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1Oc1ccc(Cl)cc1 ZINC000250752406 519701505 /nfs/dbraw/zinc/70/15/05/519701505.db2.gz DMHKPRRULSREKX-LJGAWZCMSA-N 0 0 419.861 2.424 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000022805458 519722157 /nfs/dbraw/zinc/72/21/57/519722157.db2.gz BATCDZHKQXXJME-UHFFFAOYSA-N 0 0 408.502 2.336 50 0 HEAARN CC(=O)Nc1cccc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)c1 ZINC000024866211 519736217 /nfs/dbraw/zinc/73/62/17/519736217.db2.gz WOESGCZITNPHEY-UHFFFAOYSA-N 0 0 404.474 2.128 50 0 HEAARN CC(C)[C@@H](NC(=O)CCn1nnc2ccccc2c1=O)c1ccc2c(c1)OCCO2 ZINC000032836744 519797038 /nfs/dbraw/zinc/79/70/38/519797038.db2.gz DXZIXZWDJCSFBR-OAQYLSRUSA-N 0 0 408.458 2.466 50 0 HEAARN CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCc1ccnc(N2CCCC2)c1 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HEAARN CCCN(CCC)C(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O ZINC000040477227 521638057 /nfs/dbraw/zinc/63/80/57/521638057.db2.gz AQWOVRYJXQHLPG-UHFFFAOYSA-N 0 0 402.886 2.338 50 0 HEAARN CCCn1c2ccccc2n(CC(=O)N[C@H](CN2CCOCC2)c2ccccc2)c1=O ZINC000032842962 521638561 /nfs/dbraw/zinc/63/85/61/521638561.db2.gz WJLVVCTWIYIYEZ-HXUWFJFHSA-N 0 0 422.529 2.403 50 0 HEAARN CCS(=O)(=O)Nc1cccc(C(=O)NC[C@H](c2ccccc2OC)N(C)C)c1 ZINC000032695436 521686007 /nfs/dbraw/zinc/68/60/07/521686007.db2.gz LMGLRAANPUMTIV-GOSISDBHSA-N 0 0 405.520 2.490 50 0 HEAARN CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cc3ccncc3)cc2)CC1 ZINC000072117301 521959318 /nfs/dbraw/zinc/95/93/18/521959318.db2.gz OGYYMZQVWTXHKM-UHFFFAOYSA-N 0 0 402.520 2.129 50 0 HEAARN CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCC2(c3ccc(F)cc3)CCCC2)C1 ZINC000072446752 521961599 /nfs/dbraw/zinc/96/15/99/521961599.db2.gz JMCQDENRAGYVOR-INIZCTEOSA-N 0 0 411.543 2.272 50 0 HEAARN CNS(=O)(=O)c1ccc(CNC(=O)c2cnn(-c3ccccn3)c2C(C)C)cc1 ZINC000032914487 522287567 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/nfs/dbraw/zinc/58/82/27/558588227.db2.gz HBMBMEDFPPMTJC-FPOVZHCZSA-N 0 0 412.515 2.281 50 0 HEAARN O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000024136453 558590176 /nfs/dbraw/zinc/59/01/76/558590176.db2.gz CVWVSUCRTIDSEF-IBGZPJMESA-N 0 0 423.488 2.458 50 0 HEAARN CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Oc2ccc(Br)cc2)c1 ZINC000024229852 558592818 /nfs/dbraw/zinc/59/28/18/558592818.db2.gz ANUROEHJPJBMCL-UHFFFAOYSA-N 0 0 420.306 2.467 50 0 HEAARN CS(=O)(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cc2ccccc2)CC1 ZINC000024263271 558593672 /nfs/dbraw/zinc/59/36/72/558593672.db2.gz CFLKSVLDZAREQM-UHFFFAOYSA-N 0 0 422.934 2.413 50 0 HEAARN CCCCn1c(COC(=O)Cc2c(C)noc2C)nc2cc(S(N)(=O)=O)ccc21 ZINC000024267435 558593852 /nfs/dbraw/zinc/59/38/52/558593852.db2.gz ALWRSHIKEPJQMH-UHFFFAOYSA-N 0 0 420.491 2.375 50 0 HEAARN COC(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c1 ZINC000024360695 558596197 /nfs/dbraw/zinc/59/61/97/558596197.db2.gz IPFDARBASCKRDX-AWEZNQCLSA-N 0 0 400.460 2.436 50 0 HEAARN COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCO[C@H](C)C2)cc1 ZINC000024528092 558600391 /nfs/dbraw/zinc/60/03/91/558600391.db2.gz PNIDFSXEGXIUKD-QGZVFWFLSA-N 0 0 411.502 2.327 50 0 HEAARN COc1ccc(N2C[C@H](NC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1OC ZINC000004479834 558602399 /nfs/dbraw/zinc/60/23/99/558602399.db2.gz DOOOVRVDGAGVOT-CQSZACIVSA-N 0 0 413.430 2.402 50 0 HEAARN COc1ccc(OC)c(NC(=O)CN2CCCN(Cc3ccccc3)S2(=O)=O)c1 ZINC000004483298 558602917 /nfs/dbraw/zinc/60/29/17/558602917.db2.gz XRFIXRKDJACUGB-UHFFFAOYSA-N 0 0 419.503 2.095 50 0 HEAARN CCN1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)CC1 ZINC000024608331 558603297 /nfs/dbraw/zinc/60/32/97/558603297.db2.gz RQJOAUAHVAVZSV-UHFFFAOYSA-N 0 0 413.971 2.046 50 0 HEAARN CCOC(=O)c1cnn(-c2ccc(C(=O)NCc3nnc4ccccn43)cc2)c1C ZINC000024651043 558606129 /nfs/dbraw/zinc/60/61/29/558606129.db2.gz WILBEKKGCPYXRG-UHFFFAOYSA-N 0 0 404.430 2.330 50 0 HEAARN Cn1c2ccccc2n(CCC(=O)N2CCC(C(=O)Nc3ccncc3)CC2)c1=O ZINC000024700974 558607909 /nfs/dbraw/zinc/60/79/09/558607909.db2.gz GDIWNEDLRRKTLJ-UHFFFAOYSA-N 0 0 407.474 2.002 50 0 HEAARN Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1 ZINC000013992627 558611286 /nfs/dbraw/zinc/61/12/86/558611286.db2.gz LFXJTGDZLSXOEH-KRWDZBQOSA-N 0 0 417.531 2.337 50 0 HEAARN CCOc1ccc(N2C[C@@H](NS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2=O)cc1 ZINC000004497748 558611707 /nfs/dbraw/zinc/61/17/07/558611707.db2.gz HNQVKHUCJWYLOP-INIZCTEOSA-N 0 0 417.487 2.128 50 0 HEAARN O=C(N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)c1c[nH]c2ccccc12 ZINC000004497620 558611713 /nfs/dbraw/zinc/61/17/13/558611713.db2.gz GLPUNMYOPWBHOJ-ZDUSSCGKSA-N 0 0 405.410 2.044 50 0 HEAARN CS(=O)(=O)c1ccc(-n2nnnc2COc2ccccc2Br)cc1 ZINC000059926736 558615449 /nfs/dbraw/zinc/61/54/49/558615449.db2.gz UQNYDIYSJROUTE-UHFFFAOYSA-N 0 0 409.265 2.407 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)CSc2nc3ccc(Cl)cn3c(=O)n2)c1 ZINC000004504273 558615910 /nfs/dbraw/zinc/61/59/10/558615910.db2.gz ODKNTOORSLJXGV-UHFFFAOYSA-N 0 0 403.851 2.432 50 0 HEAARN CC(C)CN(C(=O)COc1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000004504955 558616022 /nfs/dbraw/zinc/61/60/22/558616022.db2.gz VERXFEBICRSZEE-CQSZACIVSA-N 0 0 404.326 2.500 50 0 HEAARN Cc1csc(CC(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)n1 ZINC000014066436 558616568 /nfs/dbraw/zinc/61/65/68/558616568.db2.gz QEFJATJMVDQTFU-UHFFFAOYSA-N 0 0 409.515 2.473 50 0 HEAARN CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)NC)cc2)C1=O ZINC000014094873 558619721 /nfs/dbraw/zinc/61/97/21/558619721.db2.gz HEJNJTROGLCMTE-JOCHJYFZSA-N 0 0 408.458 2.232 50 0 HEAARN COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)N2CCNC2=O)c1 ZINC000024907392 558619983 /nfs/dbraw/zinc/61/99/83/558619983.db2.gz SKRVXVOPLVKDMS-UHFFFAOYSA-N 0 0 420.425 2.257 50 0 HEAARN O=C(Cn1cc(C(F)(F)F)ccc1=O)NC(=O)Nc1ccc2c(c1)OCCCO2 ZINC000014095607 558620122 /nfs/dbraw/zinc/62/01/22/558620122.db2.gz OSILKIPMPUFPOF-UHFFFAOYSA-N 0 0 411.336 2.377 50 0 HEAARN O=C(CCCCc1nc2ccccc2s1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000014114706 558621380 /nfs/dbraw/zinc/62/13/80/558621380.db2.gz NTWSYKPFEAMAHG-INIZCTEOSA-N 0 0 421.588 2.340 50 0 HEAARN COc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1S(N)(=O)=O ZINC000014125946 558623270 /nfs/dbraw/zinc/62/32/70/558623270.db2.gz XTIPRDTXGJLLIU-UHFFFAOYSA-N 0 0 412.851 2.410 50 0 HEAARN C[C@@H]1C(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C(=O)N1c1ccc(Cl)cc1 ZINC000014159216 558625949 /nfs/dbraw/zinc/62/59/49/558625949.db2.gz VVKFFUUEJUHSML-LLVKDONJSA-N 0 0 400.822 2.235 50 0 HEAARN CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)NC)cc2)C1=O ZINC000014171932 558627646 /nfs/dbraw/zinc/62/76/46/558627646.db2.gz ZERKPVHJXYMKDX-QFIPXVFZSA-N 0 0 408.458 2.150 50 0 HEAARN Nc1nc(CN2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)nc2ccccc12 ZINC000025060313 558629688 /nfs/dbraw/zinc/62/96/88/558629688.db2.gz YXXAQPGIVJFHPN-UHFFFAOYSA-N 0 0 419.485 2.218 50 0 HEAARN CCOC(=O)N1CCC(NC(=O)COC(=O)Cn2c(C)cc3ccccc32)CC1 ZINC000025191782 558634343 /nfs/dbraw/zinc/63/43/43/558634343.db2.gz GWKFCTXTBJLVNN-UHFFFAOYSA-N 0 0 401.463 2.230 50 0 HEAARN Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC2CCN(C(=O)C(C)C)CC2)C(C)C)cc1 ZINC000025247251 558635770 /nfs/dbraw/zinc/63/57/70/558635770.db2.gz CZUFGZABMOAMMN-IBGZPJMESA-N 0 0 423.579 2.061 50 0 HEAARN Cc1ccc(-n2ncc3c2nc(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)[nH]c3=O)cc1 ZINC000014202000 558637343 /nfs/dbraw/zinc/63/73/43/558637343.db2.gz QZMVDBNHTGXBOG-OKILXGFUSA-N 0 0 413.503 2.145 50 0 HEAARN CCN(CC(=O)NN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)Cc1ccccc1 ZINC000014202142 558637415 /nfs/dbraw/zinc/63/74/15/558637415.db2.gz JEPQYVAJNIXDIG-QFIPXVFZSA-N 0 0 410.474 2.016 50 0 HEAARN COc1ccc(C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)C(C)C)cc1 ZINC000014202199 558637565 /nfs/dbraw/zinc/63/75/65/558637565.db2.gz IJQHYXLLNDTRML-RCJHGTSTSA-N 0 0 420.506 2.017 50 0 HEAARN CCNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000004519609 558638116 /nfs/dbraw/zinc/63/81/16/558638116.db2.gz CGMXMONUZPLISC-AWEZNQCLSA-N 0 0 400.909 2.169 50 0 HEAARN CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000014233655 558640479 /nfs/dbraw/zinc/64/04/79/558640479.db2.gz VTVOFFFUMUMPGU-UHFFFAOYSA-N 0 0 421.906 2.445 50 0 HEAARN O=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1cc(=O)[nH]c2ccccc21 ZINC000025445658 558641222 /nfs/dbraw/zinc/64/12/22/558641222.db2.gz XSEZMQSUJMJUSF-UHFFFAOYSA-N 0 0 417.512 2.304 50 0 HEAARN CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1=O ZINC000014239995 558643239 /nfs/dbraw/zinc/64/32/39/558643239.db2.gz CLGDJIUUZNCCEP-UHFFFAOYSA-N 0 0 404.492 2.080 50 0 HEAARN Cc1cccc(C(=O)N2CCCN(C(=O)Nc3ccc(-n4cncn4)nc3)CC2)c1 ZINC000069946872 558643433 /nfs/dbraw/zinc/64/34/33/558643433.db2.gz INMRPNLSGVHIJM-UHFFFAOYSA-N 0 0 405.462 2.351 50 0 HEAARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)c1cccc(C)c1 ZINC000014245047 558646167 /nfs/dbraw/zinc/64/61/67/558646167.db2.gz MIMQWEADOGDJBH-UHFFFAOYSA-N 0 0 419.503 2.013 50 0 HEAARN CCc1ccc(-c2nc3c([nH]c(=O)n3-c3ccc(OC)cc3OC)c(C(N)=O)n2)cc1 ZINC000004518777 558646600 /nfs/dbraw/zinc/64/66/00/558646600.db2.gz WSRFOJZLIWXEIJ-UHFFFAOYSA-N 0 0 419.441 2.454 50 0 HEAARN COc1ccc(-n2c3nc(-c4ccccc4F)nc(C(N)=O)c3[nH]c2=O)cc1OC ZINC000004518784 558646609 /nfs/dbraw/zinc/64/66/09/558646609.db2.gz BOTAVSYMRNZWCC-UHFFFAOYSA-N 0 0 409.377 2.031 50 0 HEAARN O=C(CN1CCN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)CC1)N1CCCCCC1 ZINC000014246533 558647630 /nfs/dbraw/zinc/64/76/30/558647630.db2.gz HOWKJSVMKRMQPN-LJQANCHMSA-N 0 0 405.926 2.190 50 0 HEAARN Cc1ccc(-c2noc(CCC(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)n2)cc1 ZINC000014248275 558648990 /nfs/dbraw/zinc/64/89/90/558648990.db2.gz PELOCNNQAQPVPS-QFIPXVFZSA-N 0 0 419.441 2.476 50 0 HEAARN CC(C)C(=O)N1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)CC1 ZINC000014253919 558650693 /nfs/dbraw/zinc/65/06/93/558650693.db2.gz MTMSBYUGHPNTFC-UHFFFAOYSA-N 0 0 418.497 2.385 50 0 HEAARN CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O ZINC000014254492 558650996 /nfs/dbraw/zinc/65/09/96/558650996.db2.gz PPHPYTQSPSZUOJ-WMZHIEFXSA-N 0 0 418.453 2.449 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000014267707 558651603 /nfs/dbraw/zinc/65/16/03/558651603.db2.gz JHSRBKZZDCPHLW-UHFFFAOYSA-N 0 0 416.503 2.458 50 0 HEAARN CN1CCN(C(=O)COc2ccc3c(c2)CCC(=O)N3)c2nc3ccccc3nc21 ZINC000025907809 558652065 /nfs/dbraw/zinc/65/20/65/558652065.db2.gz OYAGNNCDJCMIEM-UHFFFAOYSA-N 0 0 403.442 2.376 50 0 HEAARN CN(C(=O)CCS(=O)(=O)C1CCCC1)C1CCN(CCc2ccncc2)CC1 ZINC000069951020 558658574 /nfs/dbraw/zinc/65/85/74/558658574.db2.gz NALUYGGHFHDBKE-UHFFFAOYSA-N 0 0 407.580 2.294 50 0 HEAARN COc1cc(CNS(=O)(=O)c2ccc(CNC(C)=O)s2)ccc1OC(F)F ZINC000026356866 558659428 /nfs/dbraw/zinc/65/94/28/558659428.db2.gz UBCCYHXOWOFLAS-UHFFFAOYSA-N 0 0 420.459 2.473 50 0 HEAARN COC(=O)C1=C(CN2CCC(C)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000026455872 558661085 /nfs/dbraw/zinc/66/10/85/558661085.db2.gz NGVUFVCNJMXYAK-LJQANCHMSA-N 0 0 403.479 2.217 50 0 HEAARN Cc1cc(N2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)nc(C(C)C)n1 ZINC000026556822 558663187 /nfs/dbraw/zinc/66/31/87/558663187.db2.gz XWEZDCCHZIGQII-QRWLVFNGSA-N 0 0 403.552 2.011 50 0 HEAARN O=c1n(CN2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccn21 ZINC000026688041 558664373 /nfs/dbraw/zinc/66/43/73/558664373.db2.gz VITJSMXFSGICQZ-UHFFFAOYSA-N 0 0 407.396 2.170 50 0 HEAARN CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1OCC ZINC000004548088 558665222 /nfs/dbraw/zinc/66/52/22/558665222.db2.gz QMPQQZMGSLIQJG-UHFFFAOYSA-N 0 0 403.479 2.007 50 0 HEAARN CC[C@@]1(C)NC(=O)N(NC(=O)CN2Cc3ccccc3[C@H](c3ccccc3)C2)C1=O ZINC000026918788 558666958 /nfs/dbraw/zinc/66/69/58/558666958.db2.gz XMIAUYVDHOVIRH-WMZHIEFXSA-N 0 0 406.486 2.386 50 0 HEAARN CC(C)CN1C[C@@H](OCc2ccccc2)CN(C(=O)CCc2cnn(C)c2)CC1=O ZINC000014741659 558667211 /nfs/dbraw/zinc/66/72/11/558667211.db2.gz FXLHDAWZKMSBLJ-OAQYLSRUSA-N 0 0 412.534 2.265 50 0 HEAARN Cc1cc(C(=O)N2CC(=O)N(CC(C)C)C[C@@H](OCc3ccccc3F)C2)n(C)n1 ZINC000014742159 558667440 /nfs/dbraw/zinc/66/74/40/558667440.db2.gz PGURGMOEJWXOAA-GOSISDBHSA-N 0 0 416.497 2.393 50 0 HEAARN COc1ccc2c(c1)CCCN2C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O ZINC000027064161 558669271 /nfs/dbraw/zinc/66/92/71/558669271.db2.gz IKBIVBRCAXYSKR-HSZRJFAPSA-N 0 0 405.454 2.368 50 0 HEAARN COc1ccc(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1OC ZINC000027066845 558669323 /nfs/dbraw/zinc/66/93/23/558669323.db2.gz GTNYVIGXAXIFDC-FNHZYXHNSA-N 0 0 407.536 2.088 50 0 biogenic HEAARN CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NCc1ccc(OC(F)F)cc1 ZINC000027107360 558669606 /nfs/dbraw/zinc/66/96/06/558669606.db2.gz SPAMTFJMHWOWGW-UHFFFAOYSA-N 0 0 423.441 2.499 50 0 HEAARN CCOc1cc2c(cc1NC(=O)CCn1c(=O)[nH]c(=O)c3ccccc31)O[C@@H](C)C2 ZINC000027165856 558670620 /nfs/dbraw/zinc/67/06/20/558670620.db2.gz ICZBUPPXHNAHDK-ZDUSSCGKSA-N 0 0 409.442 2.441 50 0 HEAARN CCS(=O)(=O)c1ncc(Br)c(C(=O)Oc2ccc(OC)cc2)n1 ZINC000027583681 558676203 /nfs/dbraw/zinc/67/62/03/558676203.db2.gz ZFYGLZQIOPWJIK-UHFFFAOYSA-N 0 0 401.238 2.261 50 0 HEAARN CCS(=O)(=O)c1ncc(Br)c(C(=O)Nc2cccc(OC)c2)n1 ZINC000027748573 558681603 /nfs/dbraw/zinc/68/16/03/558681603.db2.gz ZEYHUPJRYGKBCJ-UHFFFAOYSA-N 0 0 400.254 2.294 50 0 HEAARN Cc1ccc(C(=O)CSc2nc(=O)n([C@H]3CCS(=O)(=O)C3)c3c2CCC3)cc1 ZINC000027794961 558683023 /nfs/dbraw/zinc/68/30/23/558683023.db2.gz BBIHIXXBXPRLHN-HNNXBMFYSA-N 0 0 418.540 2.375 50 0 HEAARN CCOC(=O)N1CCN(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)CC1 ZINC000011024506 558683188 /nfs/dbraw/zinc/68/31/88/558683188.db2.gz ASMWUHMNXFPEQZ-UHFFFAOYSA-N 0 0 424.453 2.375 50 0 HEAARN COc1ccc2c(c1)O[C@@H](C)CN(CC(=O)N1CCC(C(=O)N3CCCC3)CC1)C2 ZINC000014986545 558692946 /nfs/dbraw/zinc/69/29/46/558692946.db2.gz PZIPMLKKAGPHIL-KRWDZBQOSA-N 0 0 415.534 2.139 50 0 HEAARN O=C(CCN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1F ZINC000028878509 558706429 /nfs/dbraw/zinc/70/64/29/558706429.db2.gz BQEVMEKCBCFAOD-FQEVSTJZSA-N 0 0 413.449 2.139 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)CCNC(=O)C2(c3cccc(Cl)c3)CCC2)C[C@H](C)O1 ZINC000029185622 558711465 /nfs/dbraw/zinc/71/14/65/558711465.db2.gz KEWWZAQFWLXLDT-GASCZTMLSA-N 0 0 414.955 2.317 50 0 HEAARN C[C@H]1CN(S(=O)(=O)CCNC(=O)CCCc2c[nH]c3ccccc23)C[C@H](C)O1 ZINC000029188797 558711585 /nfs/dbraw/zinc/71/15/85/558711585.db2.gz NCOUGDZIJHNJKJ-HOTGVXAUSA-N 0 0 407.536 2.046 50 0 HEAARN Cc1cc(NC(=O)CN2CCN(CCCc3nc(-c4cccs4)no3)CC2)no1 ZINC000029596112 558717663 /nfs/dbraw/zinc/71/76/63/558717663.db2.gz IECOCADMBMXPNG-UHFFFAOYSA-N 0 0 416.507 2.283 50 0 HEAARN COc1ccc(C(=O)c2c(CC(=O)c3ccc(C)cc3)n(C)c(=O)n(C)c2=O)cc1 ZINC000015106204 558722937 /nfs/dbraw/zinc/72/29/37/558722937.db2.gz JSWKLWAFMOYSED-UHFFFAOYSA-N 0 0 406.438 2.057 50 0 HEAARN CC(C)(C(=O)N1CCN(C(=O)[C@H]2CCCN(c3cnccn3)C2)CC1)c1ccccc1 ZINC000029902991 558723757 /nfs/dbraw/zinc/72/37/57/558723757.db2.gz ZEMFJVZQYHZEFM-IBGZPJMESA-N 0 0 421.545 2.342 50 0 HEAARN COc1ccc([C@H](NC(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)C2CC2)cc1 ZINC000030002849 558725589 /nfs/dbraw/zinc/72/55/89/558725589.db2.gz SUEAQSORKZDYON-GOSISDBHSA-N 0 0 406.442 2.309 50 0 HEAARN CCOc1ccc(NC(=O)CNC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 ZINC000060083004 558730076 /nfs/dbraw/zinc/73/00/76/558730076.db2.gz AEHYUCVQTUPFSY-HNNXBMFYSA-N 0 0 411.458 2.202 50 0 HEAARN Cc1nc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc1C ZINC000015321849 558732798 /nfs/dbraw/zinc/73/27/98/558732798.db2.gz QEZFREIHRANIFH-UHFFFAOYSA-N 0 0 409.533 2.352 50 0 HEAARN C[C@H]1C[C@H]1C(=O)NCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000030578544 558733279 /nfs/dbraw/zinc/73/32/79/558733279.db2.gz ACRWAINEVOKRGI-YVEFUNNKSA-N 0 0 405.451 2.337 50 0 HEAARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C(=O)N(C)C)c1ccccc1 ZINC000015336570 558734070 /nfs/dbraw/zinc/73/40/70/558734070.db2.gz LGSBSFLGMRMYCH-RBUKOAKNSA-N 0 0 418.515 2.362 50 0 HEAARN Cc1ccc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1C ZINC000004569621 558734517 /nfs/dbraw/zinc/73/45/17/558734517.db2.gz MEGKCLAZMOLAQA-MRXNPFEDSA-N 0 0 421.544 2.273 50 0 HEAARN COc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1OC ZINC000030865184 558742457 /nfs/dbraw/zinc/74/24/57/558742457.db2.gz YPPYPEIQSIJZMK-UHFFFAOYSA-N 0 0 421.519 2.131 50 0 HEAARN COCCn1c(C)cc2c(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OC)=C(N)O2 ZINC000004570575 558742728 /nfs/dbraw/zinc/74/27/28/558742728.db2.gz WJWOUMGJSUZBMY-HNNXBMFYSA-N 0 0 404.850 2.324 50 0 HEAARN COC(=O)[C@@H]1CCCN1C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC ZINC000015545020 558743293 /nfs/dbraw/zinc/74/32/93/558743293.db2.gz KKMFBLDYYRHUBE-KRWDZBQOSA-N 0 0 424.519 2.038 50 0 HEAARN O=C(NCCNC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O ZINC000003109428 558749599 /nfs/dbraw/zinc/74/95/99/558749599.db2.gz UEHSTGDQZXUEEQ-UHFFFAOYSA-N 0 0 404.378 2.059 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1Cc2cc(Cl)ccc2O1 ZINC000015718790 558749614 /nfs/dbraw/zinc/74/96/14/558749614.db2.gz UMHCNGVDSKPVPF-GOSISDBHSA-N 0 0 406.891 2.483 50 0 HEAARN CC(C)c1ccc(NC(=O)CS(=O)(=O)c2ccc3c(c2)S(=O)(=O)N=CN3)cc1 ZINC000015780170 558753309 /nfs/dbraw/zinc/75/33/09/558753309.db2.gz ZATCIOHFEUNLNE-UHFFFAOYSA-N 0 0 421.500 2.365 50 0 HEAARN CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(CN2C(=O)CNC2=O)cc1 ZINC000011083758 558753975 /nfs/dbraw/zinc/75/39/75/558753975.db2.gz UBHJNJORKOZGRC-UHFFFAOYSA-N 0 0 417.469 2.255 50 0 HEAARN COc1ccc(NC(=O)[C@@H]2CCc3c[nH]nc3C2)cc1S(=O)(=O)N1CCCCC1 ZINC000072302658 558755394 /nfs/dbraw/zinc/75/53/94/558755394.db2.gz MJDTTWOPZSVPJG-CQSZACIVSA-N 0 0 418.519 2.337 50 0 HEAARN CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)N[C@@](C)(COC)C(F)(F)F)C1 ZINC000072303363 558755785 /nfs/dbraw/zinc/75/57/85/558755785.db2.gz OFUFYDCKZQZHFV-PBHICJAKSA-N 0 0 401.385 2.268 50 0 HEAARN O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)N1C[C@@H](O)[C@@H](N2CCCC2)C1 ZINC000072306037 558762546 /nfs/dbraw/zinc/76/25/46/558762546.db2.gz PZYLWCRGURBKTI-RBUKOAKNSA-N 0 0 407.536 2.076 50 0 HEAARN CCCN(C(=O)c1ccccc1I)[C@@H]1CCS(=O)(=O)C1 ZINC000015972259 558764616 /nfs/dbraw/zinc/76/46/16/558764616.db2.gz PTALRKYANCRKTG-LLVKDONJSA-N 0 0 407.273 2.331 50 0 HEAARN Cc1noc(C(F)(F)F)c1C(=O)NCc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000072306951 558766286 /nfs/dbraw/zinc/76/62/86/558766286.db2.gz XEKGQTHTMHORPJ-UHFFFAOYSA-N 0 0 403.382 2.373 50 0 HEAARN CCOC(=O)C1=C(CN(CC(=O)OC(C)(C)C)c2ccccc2)NC(=O)N[C@H]1C ZINC000072308531 558769412 /nfs/dbraw/zinc/76/94/12/558769412.db2.gz MRCWHPIIKSFRLB-AWEZNQCLSA-N 0 0 403.479 2.353 50 0 HEAARN O=C1c2ccccc2S(=O)(=O)N1C[C@@H](O)COc1ccc(Br)cc1 ZINC000001162005 558775460 /nfs/dbraw/zinc/77/54/60/558775460.db2.gz CSCSSBBNBIBLEW-GFCCVEGCSA-N 0 0 412.261 2.034 50 0 HEAARN CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)o1 ZINC000004585640 558780524 /nfs/dbraw/zinc/78/05/24/558780524.db2.gz GEOIVLFFOUNSTR-UHFFFAOYSA-N 0 0 401.400 2.164 50 0 HEAARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CN1CCC(O)CC1 ZINC000016338542 558786953 /nfs/dbraw/zinc/78/69/53/558786953.db2.gz ATABIUJCMMACAS-UHFFFAOYSA-N 0 0 407.820 2.212 50 0 HEAARN CN(C)C(=O)N1CCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2)CC1 ZINC000034899677 558787291 /nfs/dbraw/zinc/78/72/91/558787291.db2.gz QKROATTVGKNDNV-RTBURBONSA-N 0 0 400.523 2.237 50 0 HEAARN Cc1cccc(Cn2c3c(nc2N2CCc4ccccc4C2)n(C)c(=O)n(C)c3=O)c1 ZINC000016349398 558787481 /nfs/dbraw/zinc/78/74/81/558787481.db2.gz KUMXODGMBBMMRZ-UHFFFAOYSA-N 0 0 415.497 2.353 50 0 HEAARN Cc1ccc(-n2nnnc2C2(N3CCN(C=O)CC3)C3CC4CC(C3)CC2C4)cc1 ZINC000035170757 558788704 /nfs/dbraw/zinc/78/87/04/558788704.db2.gz HRRJSPNKTKORLT-UHFFFAOYSA-N 0 0 406.534 2.396 50 0 HEAARN C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000035802409 558795289 /nfs/dbraw/zinc/79/52/89/558795289.db2.gz PHBZMKSXCWVEGU-INIZCTEOSA-N 0 0 405.495 2.009 50 0 HEAARN CCCCNC(=O)[C@H]1CN(C(=O)NCC)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000036044667 558797071 /nfs/dbraw/zinc/79/70/71/558797071.db2.gz RPXDANPZCAEJDC-CVEARBPZSA-N 0 0 407.511 2.374 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)cc3C)CC2)cc1 ZINC000036119812 558797837 /nfs/dbraw/zinc/79/78/37/558797837.db2.gz LYVOWADNAALENM-UHFFFAOYSA-N 0 0 417.531 2.257 50 0 HEAARN CCNC(=O)N1CCC([C@@H](NC(=O)c2ccccc2F)C(=O)N[C@@H](C)CC)CC1 ZINC000036213776 558798236 /nfs/dbraw/zinc/79/82/36/558798236.db2.gz KPPHMKIVGWCEBN-KBXCAEBGSA-N 0 0 406.502 2.280 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n2[C@@H]1c1ccccc1 ZINC000016667224 558798526 /nfs/dbraw/zinc/79/85/26/558798526.db2.gz ISJRCLNJWNXODJ-BLMOFCDVSA-N 0 0 405.479 2.193 50 0 HEAARN CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OC(C)=O ZINC000016805697 558807541 /nfs/dbraw/zinc/80/75/41/558807541.db2.gz GJJCMVXGEYFOPE-BOPFTXTBSA-N 0 0 408.439 2.085 50 0 HEAARN CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C(=O)O[C@@H](C)C(=O)NC(=O)NC1CCCC1)(C3)C2 ZINC000016826926 558807926 /nfs/dbraw/zinc/80/79/26/558807926.db2.gz HYXHUBJTDIODPU-JNPCQWKZSA-N 0 0 419.522 2.162 50 0 HEAARN Cc1cc(C)cc(OCC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c1 ZINC000016964424 558810685 /nfs/dbraw/zinc/81/06/85/558810685.db2.gz OJDXCQOKYDMKDF-OAQYLSRUSA-N 0 0 410.470 2.335 50 0 HEAARN CCOc1ccccc1NC(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 ZINC000038528132 558811932 /nfs/dbraw/zinc/81/19/32/558811932.db2.gz ISNVSAQOGMPTLA-UHFFFAOYSA-N 0 0 412.494 2.066 50 0 HEAARN O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 ZINC000038528138 558812042 /nfs/dbraw/zinc/81/20/42/558812042.db2.gz HDLQOHFMJILSRM-UHFFFAOYSA-N 0 0 420.876 2.460 50 0 HEAARN Cc1c(N2CCC(C(=O)Nc3cccnc3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1 ZINC000032999340 558826081 /nfs/dbraw/zinc/82/60/81/558826081.db2.gz XYYGUJBBGVHNRN-UHFFFAOYSA-N 0 0 419.485 2.095 50 0 HEAARN COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1O ZINC000013783534 558832316 /nfs/dbraw/zinc/83/23/16/558832316.db2.gz YVCVYCSAAZQOJI-HDBZGKQISA-N 0 0 400.383 2.106 50 0 biogenic HEAARN CC(C)C(=O)Nc1nc2cc(NC(=O)CCC(=O)N3CCOCC3)ccc2s1 ZINC000033020433 558836554 /nfs/dbraw/zinc/83/65/54/558836554.db2.gz ZJEMPULKEWQNAV-UHFFFAOYSA-N 0 0 404.492 2.468 50 0 HEAARN Cc1cccc(C(=O)N(CCS(=O)(=O)N2CCNCC2)Cc2ccc(F)cc2)c1 ZINC000046140924 558839720 /nfs/dbraw/zinc/83/97/20/558839720.db2.gz GYCRFSRPCZCSOW-UHFFFAOYSA-N 0 0 419.522 2.012 50 0 HEAARN CC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)NCc3ccco3)ccc21 ZINC000033023624 558840425 /nfs/dbraw/zinc/84/04/25/558840425.db2.gz GCNHRQOFAPVQFL-SFHVURJKSA-N 0 0 417.491 2.075 50 0 HEAARN CC(C)NC(=O)C1CCN(C(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000033024456 558842032 /nfs/dbraw/zinc/84/20/32/558842032.db2.gz QMKHAIXVRWBASH-UHFFFAOYSA-N 0 0 419.482 2.306 50 0 HEAARN Cc1ccc(N2C[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1 ZINC000019210618 558848201 /nfs/dbraw/zinc/84/82/01/558848201.db2.gz ZVJYLHSYXOTLIM-IBGZPJMESA-N 0 0 421.497 2.421 50 0 HEAARN Cn1cc(C(=O)NCC2CCN(C(=O)c3ccccc3Br)CC2)cn1 ZINC000060347780 558858808 /nfs/dbraw/zinc/85/88/08/558858808.db2.gz TYXHSVWMJJSMTR-UHFFFAOYSA-N 0 0 405.296 2.465 50 0 HEAARN COc1ccc2cnn(CC(=O)N3CCc4[nH]c5ccccc5c4C3)c(=O)c2c1OC ZINC000072324751 558861803 /nfs/dbraw/zinc/86/18/03/558861803.db2.gz XKNPABKGYYNKKX-UHFFFAOYSA-N 0 0 418.453 2.480 50 0 biogenic HEAARN CCC12CN3CC(C)(CN(C1)C31c3cc(Br)ccc3N(C)C1=O)C2=O ZINC000019323633 558867549 /nfs/dbraw/zinc/86/75/49/558867549.db2.gz HHPLHYNYPKVZIU-UHFFFAOYSA-N 0 0 404.308 2.195 50 0 biogenic HEAARN COc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1 ZINC000013784902 558868800 /nfs/dbraw/zinc/86/88/00/558868800.db2.gz QWZASYGGEXFFEY-OGIZJXODSA-N 0 0 413.470 2.477 50 0 HEAARN COCCNC(=O)C1CCN(c2ncnc3onc(-c4ccc(OC)cc4)c32)CC1 ZINC000033084882 558868997 /nfs/dbraw/zinc/86/89/97/558868997.db2.gz DWRQNKJHJDAVOW-UHFFFAOYSA-N 0 0 411.462 2.272 50 0 HEAARN O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019334244 558869497 /nfs/dbraw/zinc/86/94/97/558869497.db2.gz YVVSXRQUJQVKDB-UHFFFAOYSA-N 0 0 423.513 2.206 50 0 HEAARN N=C1Nc2nc3cc4c(cc3n2[C@@H](c2cnn(-c3ccccc3)c2)N1)OCCCO4 ZINC000019354151 558875486 /nfs/dbraw/zinc/87/54/86/558875486.db2.gz LOUOYSDDELGZQJ-IBGZPJMESA-N 0 0 401.430 2.480 50 0 HEAARN CCc1cc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2c(F)cccc2Cl)on1 ZINC000055271492 558878150 /nfs/dbraw/zinc/87/81/50/558878150.db2.gz SGVFMDDLTSECGE-QGZVFWFLSA-N 0 0 408.861 2.036 50 0 HEAARN CN(Cc1ccc(F)cc1)C(=O)c1coc(CN2CCN(c3ncccn3)CC2)n1 ZINC000055414770 558881127 /nfs/dbraw/zinc/88/11/27/558881127.db2.gz DHGCYVLQMGDFEE-UHFFFAOYSA-N 0 0 410.453 2.198 50 0 HEAARN CCOC(=O)C1=C(CN2CCCCC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000055561930 558882514 /nfs/dbraw/zinc/88/25/14/558882514.db2.gz PKVSZAZAERKMLF-IBGZPJMESA-N 0 0 403.479 2.361 50 0 HEAARN COc1ccc2c(c1)c1nc(SCC(=O)NCc3ccco3)n(C)c(=O)c1n2C ZINC000033141828 558893522 /nfs/dbraw/zinc/89/35/22/558893522.db2.gz ZTYUVQJGQHAJRD-UHFFFAOYSA-N 0 0 412.471 2.435 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cc3ccccc3c(=O)[nH]1)CC2 ZINC000019472098 558894589 /nfs/dbraw/zinc/89/45/89/558894589.db2.gz YOJFKLRQLZCTID-UHFFFAOYSA-N 0 0 422.437 2.287 50 0 HEAARN CCCC(=O)N1CCCN(C(=O)CSc2nncn2-c2ccc(OC)cc2)CC1 ZINC000058010395 558895104 /nfs/dbraw/zinc/89/51/04/558895104.db2.gz FCUPOQJZHUXBOH-UHFFFAOYSA-N 0 0 417.535 2.229 50 0 HEAARN COc1cc(OC)nc(NC(=O)COC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1 ZINC000011151956 558896584 /nfs/dbraw/zinc/89/65/84/558896584.db2.gz MTTWHPQQSXHPBV-UHFFFAOYSA-N 0 0 409.826 2.487 50 0 HEAARN CC(=O)Nc1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000011154247 558897118 /nfs/dbraw/zinc/89/71/18/558897118.db2.gz MNKSKMHZQLKFCM-UHFFFAOYSA-N 0 0 401.488 2.228 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC(Nc3ncc(C(N)=O)cc3Cl)CC2)cc1 ZINC000058063640 558897511 /nfs/dbraw/zinc/89/75/11/558897511.db2.gz DEAYCNMINQDKKE-UHFFFAOYSA-N 0 0 408.911 2.408 50 0 HEAARN Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000058113141 558899823 /nfs/dbraw/zinc/89/98/23/558899823.db2.gz SZTGNWWAWIBEAC-GFCCVEGCSA-N 0 0 416.503 2.265 50 0 HEAARN CC(=O)N(C)c1nc(CS(=O)(=O)CC(=O)N(C)C2CCC(C)CC2)cs1 ZINC000058130874 558900502 /nfs/dbraw/zinc/90/05/02/558900502.db2.gz PUEKXZCJHTYLCB-UHFFFAOYSA-N 0 0 401.554 2.078 50 0 HEAARN CCOC(=O)Cc1csc(NC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)n1 ZINC000011170909 558901359 /nfs/dbraw/zinc/90/13/59/558901359.db2.gz MHPKVSGCMRMKTA-UHFFFAOYSA-N 0 0 401.444 2.150 50 0 HEAARN Cc1cc(C(=O)NC2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)on1 ZINC000058154753 558902909 /nfs/dbraw/zinc/90/29/09/558902909.db2.gz XLUWJSJQEXAISG-UHFFFAOYSA-N 0 0 401.847 2.359 50 0 HEAARN CCOC(=O)c1sc2[nH]c(CN3CCC[C@@H](C(=O)OCC)C3)nc(=O)c2c1C ZINC000058162314 558906050 /nfs/dbraw/zinc/90/60/50/558906050.db2.gz IWADSQHYLNUMDY-GFCCVEGCSA-N 0 0 407.492 2.245 50 0 HEAARN CCCn1c(N)c(C(=O)CN2CCC[C@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O ZINC000058167050 558907332 /nfs/dbraw/zinc/90/73/32/558907332.db2.gz GSFKPSQUIJKCIX-ZDUSSCGKSA-N 0 0 413.503 2.158 50 0 HEAARN O=C(CN1CCN(c2ccccc2O)CC1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000058170498 558907976 /nfs/dbraw/zinc/90/79/76/558907976.db2.gz FGZRHQHCKZMFLL-UHFFFAOYSA-N 0 0 412.881 2.387 50 0 HEAARN CCOC(=O)C1CCN(C(=O)COC(=O)c2cccnc2Oc2cccnc2)CC1 ZINC000058173236 558908610 /nfs/dbraw/zinc/90/86/10/558908610.db2.gz HDKZEZKUZWXOBZ-UHFFFAOYSA-N 0 0 413.430 2.227 50 0 HEAARN CC(C)(NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1ccc2c(c1)OCO2 ZINC000071792365 558912220 /nfs/dbraw/zinc/91/22/20/558912220.db2.gz ZOHMRZIAYWQONQ-OWQGQXMQSA-N 0 0 405.520 2.492 50 0 HEAARN CS(=O)(=O)N1CCC[C@@H](NC(=O)CSCc2cc(-c3cccs3)on2)C1 ZINC000058245393 558914461 /nfs/dbraw/zinc/91/44/61/558914461.db2.gz YUHSHMBTBYBFPY-GFCCVEGCSA-N 0 0 415.562 2.177 50 0 HEAARN NC(=O)CCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 ZINC000058315350 558919267 /nfs/dbraw/zinc/91/92/67/558919267.db2.gz RECUUVGIHWFNOD-UHFFFAOYSA-N 0 0 419.478 2.132 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)ccc3OC)CC2)cc1 ZINC000019557102 558919377 /nfs/dbraw/zinc/91/93/77/558919377.db2.gz SEWCSSJIWPCXBR-UHFFFAOYSA-N 0 0 406.504 2.219 50 0 HEAARN C[C@H](NC(=O)c1ccc(Br)s1)C(=O)NCc1ncc(Cl)n1C ZINC000058328397 558919762 /nfs/dbraw/zinc/91/97/62/558919762.db2.gz JTHRVKZXOGGHKX-ZETCQYMHSA-N 0 0 405.705 2.332 50 0 HEAARN CCn1c(=O)c(N2CCC(C(=O)NCc3ccccc3F)CC2)nc2cccnc21 ZINC000033258971 558925973 /nfs/dbraw/zinc/92/59/73/558925973.db2.gz ZTVOOFTYZRLSOQ-UHFFFAOYSA-N 0 0 409.465 2.483 50 0 HEAARN O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1 ZINC000072115423 558926423 /nfs/dbraw/zinc/92/64/23/558926423.db2.gz KFFHUAZKBSQGHE-UHFFFAOYSA-N 0 0 405.499 2.117 50 0 HEAARN COc1ccccc1N1CCN(Cc2nc3ccccc3c(=O)n2CC(C)=O)CC1 ZINC000058449048 558927728 /nfs/dbraw/zinc/92/77/28/558927728.db2.gz QRECUQIDJYBAGK-UHFFFAOYSA-N 0 0 406.486 2.316 50 0 HEAARN Cc1ncn(-c2cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ncn2)c1C ZINC000072117854 558927748 /nfs/dbraw/zinc/92/77/48/558927748.db2.gz CRECXWNTWZLXLI-UHFFFAOYSA-N 0 0 412.519 2.098 50 0 HEAARN O=C(C[C@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)NCc1ccon1 ZINC000072127460 558928371 /nfs/dbraw/zinc/92/83/71/558928371.db2.gz LKXNUIQMYCDTPO-QFIPXVFZSA-N 0 0 418.497 2.313 50 0 HEAARN O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(-c3cc[nH]n3)o2)CC1 ZINC000033262114 558930658 /nfs/dbraw/zinc/93/06/58/558930658.db2.gz VUAKEKVRVVOBDE-UHFFFAOYSA-N 0 0 414.487 2.387 50 0 HEAARN COc1ccc2cnn(CC(=O)NCCn3ccc4ccccc43)c(=O)c2c1OC ZINC000072401676 558936593 /nfs/dbraw/zinc/93/65/93/558936593.db2.gz SOIIMZMNPHLLAN-UHFFFAOYSA-N 0 0 406.442 2.185 50 0 HEAARN COc1cccc(C(=O)NCCN2CCN(c3nccc(C(F)(F)F)n3)CC2)c1 ZINC000059595152 558937766 /nfs/dbraw/zinc/93/77/66/558937766.db2.gz YICBEYDWTGQRPN-UHFFFAOYSA-N 0 0 409.412 2.056 50 0 HEAARN C[C@@H]1CC[C@@H](C)N1[C@@H]1CCCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1 ZINC000060061789 558940736 /nfs/dbraw/zinc/94/07/36/558940736.db2.gz QHPKIRUCLYGSKW-BZUAXINKSA-N 0 0 400.566 2.116 50 0 HEAARN COC(=O)c1ccc(CNC(=O)[C@H](C)N2CCCN(c3nccs3)CC2)cc1 ZINC000060099577 558940986 /nfs/dbraw/zinc/94/09/86/558940986.db2.gz GLCWPNVFMZDEMY-HNNXBMFYSA-N 0 0 402.520 2.147 50 0 HEAARN CCOc1ccccc1CNC(=O)[C@@H]1CCCN1c1nnc(N2CCCC2=O)s1 ZINC000021808107 558952701 /nfs/dbraw/zinc/95/27/01/558952701.db2.gz UYGJOTRSNVYLDS-HNNXBMFYSA-N 0 0 415.519 2.349 50 0 HEAARN CCOC(=O)c1noc2nc(C)n([C@@H](C)C(=O)Nc3cccc(OC)c3)c(=O)c21 ZINC000033059553 558953321 /nfs/dbraw/zinc/95/33/21/558953321.db2.gz KAUFUVGEILINBK-JTQLQIEISA-N 0 0 400.391 2.078 50 0 HEAARN O=C(CCc1nnc(C(=O)Nc2ccccc2)s1)N1CCN(c2ccccn2)CC1 ZINC000033061581 558955229 /nfs/dbraw/zinc/95/52/29/558955229.db2.gz CWSWQEMNHIQLTP-UHFFFAOYSA-N 0 0 422.514 2.467 50 0 HEAARN CCn1c2ccccc2n(CC(=O)NCc2cccc(Br)c2)c(=O)c1=O ZINC000033068503 558962854 /nfs/dbraw/zinc/96/28/54/558962854.db2.gz NNVQFLLEPNMOCY-UHFFFAOYSA-N 0 0 416.275 2.262 50 0 HEAARN Cn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1sc2ncccc2c1N ZINC000064370051 558962955 /nfs/dbraw/zinc/96/29/55/558962955.db2.gz RIHTUDONIMCJTG-SNVBAGLBSA-N 0 0 404.521 2.061 50 0 HEAARN O=C(CCNC(=O)N1CCSc2ncccc21)N1CCN(c2ccccc2)CC1 ZINC000064816914 558966298 /nfs/dbraw/zinc/96/62/98/558966298.db2.gz SRUIRIRQKFESNG-UHFFFAOYSA-N 0 0 411.531 2.442 50 0 HEAARN CSc1cccc(NC(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3C)C2)c1 ZINC000064893792 558966905 /nfs/dbraw/zinc/96/69/05/558966905.db2.gz UVEFEZYQSRMQSM-UHFFFAOYSA-N 0 0 415.519 2.205 50 0 HEAARN CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)CC1 ZINC000065362043 558972790 /nfs/dbraw/zinc/97/27/90/558972790.db2.gz ZEFQDSLBMPOUFG-UHFFFAOYSA-N 0 0 407.536 2.313 50 0 HEAARN Cc1noc(C)c1-n1c(=O)[nH]nc1CCN1CCN(c2ccc(Cl)cc2)CC1 ZINC000065417296 558977445 /nfs/dbraw/zinc/97/74/45/558977445.db2.gz RUFDMIZTRGYFCD-UHFFFAOYSA-N 0 0 402.886 2.184 50 0 HEAARN C[C@H](O)CNC(=O)c1cn2cc(-c3ccccc3Cl)n(CC3CC3)c(=O)c2n1 ZINC000072409377 558977494 /nfs/dbraw/zinc/97/74/94/558977494.db2.gz QAVXEDPCFSIFOM-LBPRGKRZSA-N 0 0 400.866 2.337 50 0 HEAARN O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccnc(N3CCCC3)n2)CC1 ZINC000072437408 558980672 /nfs/dbraw/zinc/98/06/72/558980672.db2.gz PNUGQGMJSJQVOY-UHFFFAOYSA-N 0 0 407.927 2.241 50 0 HEAARN CN1CCN(c2cc(N3CCN(C(=O)CCC4CCCCC4)CC3)ncn2)CC1 ZINC000072437677 558981040 /nfs/dbraw/zinc/98/10/40/558981040.db2.gz SIRWOXYAZIEJOJ-UHFFFAOYSA-N 0 0 400.571 2.238 50 0 HEAARN COc1ccc([C@@H](NC(=O)CN2CCc3cc(S(N)(=O)=O)ccc32)C(C)C)cc1 ZINC000022065326 558986402 /nfs/dbraw/zinc/98/64/02/558986402.db2.gz IJSGOSNGJWEALO-NRFANRHFSA-N 0 0 417.531 2.219 50 0 HEAARN C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1nc(C(C)(C)C)cs1 ZINC000072406415 558986939 /nfs/dbraw/zinc/98/69/39/558986939.db2.gz VJLCGAVRYYMLMT-ZDUSSCGKSA-N 0 0 417.539 2.089 50 0 HEAARN Cc1ccc2c(c1)[C@H](NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1)CC(C)(C)O2 ZINC000067601994 558987718 /nfs/dbraw/zinc/98/77/18/558987718.db2.gz NGWQLVKRLUGPNC-QGZVFWFLSA-N 0 0 409.552 2.232 50 0 HEAARN CCS(=O)(=O)N1CCC(C(=O)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)CC1 ZINC000067613203 558989058 /nfs/dbraw/zinc/98/90/58/558989058.db2.gz JUXCACGCRSDTSJ-QGZVFWFLSA-N 0 0 410.536 2.475 50 0 HEAARN CC(C)Oc1cccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)c1 ZINC000067614024 558989328 /nfs/dbraw/zinc/98/93/28/558989328.db2.gz JENDOZJCAPMVKK-UHFFFAOYSA-N 0 0 417.487 2.225 50 0 HEAARN O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl)NC1Cc2ccccc2C1 ZINC000067641588 558990635 /nfs/dbraw/zinc/99/06/35/558990635.db2.gz PXDODNXFECSRBO-HXUWFJFHSA-N 0 0 415.896 2.453 50 0 HEAARN O=C(CCc1nc(CS(=O)(=O)c2ccc(F)cc2)no1)NCc1ccccc1 ZINC000033268442 558991734 /nfs/dbraw/zinc/99/17/34/558991734.db2.gz XSJNQLWETKRXDE-UHFFFAOYSA-N 0 0 403.435 2.432 50 0 HEAARN CCN1CCN(C(=O)[C@H]2C[C@@](CC(C)C)(C(=O)[O-])[N@H+](C)[C@H]2c2cccnc2)CC1 ZINC000067714376 558991897 /nfs/dbraw/zinc/99/18/97/558991897.db2.gz TYYQMGJOXNWRPN-IPJJNNNSSA-N 0 0 402.539 2.108 50 0 HEAARN O=C(NCc1ccc2sccc2c1)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1 ZINC000067757139 558992437 /nfs/dbraw/zinc/99/24/37/558992437.db2.gz JTIUZHSOUIZYGA-IBGZPJMESA-N 0 0 415.559 2.478 50 0 HEAARN O=C(NCCc1ccc(Cl)cc1)[C@H]1CCC(=O)N(CCCN2CCCC2=O)C1 ZINC000067880832 558994355 /nfs/dbraw/zinc/99/43/55/558994355.db2.gz OKKKNGKKLSROPB-KRWDZBQOSA-N 0 0 405.926 2.250 50 0 HEAARN CC(C)COc1ccc(NC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cn1 ZINC000097135435 558996437 /nfs/dbraw/zinc/99/64/37/558996437.db2.gz RSMBSJHZIMZMTJ-IRXDYDNUSA-N 0 0 411.524 2.316 50 0 HEAARN COc1ccc(CNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)c(OC)c1 ZINC000097151717 558997365 /nfs/dbraw/zinc/99/73/65/558997365.db2.gz OZFVADWPLQOVBT-UHFFFAOYSA-N 0 0 401.438 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C[C@H](NC(=O)CN(C)S(=O)(=O)c1cccs1)c1ccc(-n2ccnc2)cc1 ZINC000012540618 568848529 /nfs/dbraw/zinc/84/85/29/568848529.db2.gz ADILKEMRBORCSD-AWEZNQCLSA-N 0 0 404.517 2.432 50 0 HEAARN CC[C@@H](Nc1ccc(NC(=O)CN2CCOCC2)cc1)C(=O)Nc1cc(C)on1 ZINC000012545027 568849886 /nfs/dbraw/zinc/84/98/86/568849886.db2.gz OSTIEAUWXMLKMH-QGZVFWFLSA-N 0 0 401.467 2.083 50 0 HEAARN COc1ccccc1N1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)[nH]2)CC1 ZINC000057520824 568850029 /nfs/dbraw/zinc/85/00/29/568850029.db2.gz GQJACOHSOHDBHT-UHFFFAOYSA-N 0 0 413.503 2.009 50 0 HEAARN CCn1c(=O)c2[nH]c(C)cc2nc1SCC(=O)NCc1ccc2c(c1)OCO2 ZINC000057522022 568850192 /nfs/dbraw/zinc/85/01/92/568850192.db2.gz INRSLIVLMJCHOC-UHFFFAOYSA-N 0 0 400.460 2.190 50 0 HEAARN C[C@H](NC(=O)c1ccc(CCNS(C)(=O)=O)cc1)c1ccc(-n2ccnc2)cc1 ZINC000012548331 568851477 /nfs/dbraw/zinc/85/14/77/568851477.db2.gz LOSXRXFPNNEBDT-INIZCTEOSA-N 0 0 412.515 2.455 50 0 HEAARN CCOC(=O)[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000057531245 568852125 /nfs/dbraw/zinc/85/21/25/568852125.db2.gz AKFKHWOUHZIMIU-OUJBWJOFSA-N 0 0 400.275 2.490 50 0 HEAARN CCN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000003390827 568857804 /nfs/dbraw/zinc/85/78/04/568857804.db2.gz HMHVXXJXWQRHTA-MRXNPFEDSA-N 0 0 420.560 2.272 50 0 HEAARN CC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 ZINC000012560990 568858355 /nfs/dbraw/zinc/85/83/55/568858355.db2.gz HBLXYXRVSWSCBO-UHFFFAOYSA-N 0 0 401.488 2.228 50 0 HEAARN C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 ZINC000003428997 568859000 /nfs/dbraw/zinc/85/90/00/568859000.db2.gz CVOIZZPMMZYWRH-NSHDSACASA-N 0 0 408.863 2.122 50 0 HEAARN Cc1ccc(N2C(=O)CN(CCc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000057747667 568859301 /nfs/dbraw/zinc/85/93/01/568859301.db2.gz WAKPVXIJEDWOAY-LEWJYISDSA-N 0 0 416.518 2.499 50 0 HEAARN COc1ccc(CCN2CC(=O)N(c3cccc(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000057747539 568859386 /nfs/dbraw/zinc/85/93/86/568859386.db2.gz WRQCQXYUGDZOIV-LEWJYISDSA-N 0 0 414.527 2.061 50 0 HEAARN Cc1ccc(Nc2nc(N)nc(COC(=O)c3cnn(-c4ccccc4)n3)n2)cc1 ZINC000012563501 568859422 /nfs/dbraw/zinc/85/94/22/568859422.db2.gz HJKOROUQNMOMBD-UHFFFAOYSA-N 0 0 402.418 2.444 50 0 HEAARN COc1ccccc1CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000012568267 568860933 /nfs/dbraw/zinc/86/09/33/568860933.db2.gz GSSISMQSECDBOM-UHFFFAOYSA-N 0 0 402.516 2.302 50 0 HEAARN CC(C)(C)c1ccc(OCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000003491254 568861065 /nfs/dbraw/zinc/86/10/65/568861065.db2.gz XTEIWQQZRIFTEK-UHFFFAOYSA-N 0 0 420.487 2.192 50 0 HEAARN Cc1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n(C[C@H]2CCCO2)c1C ZINC000012578645 568863287 /nfs/dbraw/zinc/86/32/87/568863287.db2.gz ZCURQSOYFUKHMB-OAHLLOKOSA-N 0 0 424.548 2.057 50 0 HEAARN O=C(COC(=O)c1cc(F)c(F)cc1Cl)N1CCN(C(=O)c2ccco2)CC1 ZINC000003224806 568863848 /nfs/dbraw/zinc/86/38/48/568863848.db2.gz XDQYJUWJALZGCN-UHFFFAOYSA-N 0 0 412.776 2.353 50 0 HEAARN C[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NCC1CCCCC1 ZINC000012598768 568869294 /nfs/dbraw/zinc/86/92/94/568869294.db2.gz IYUNNUDYDCIRKA-INIZCTEOSA-N 0 0 410.536 2.171 50 0 HEAARN COC(=O)c1ccc(COC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 ZINC000003280785 568871666 /nfs/dbraw/zinc/87/16/66/568871666.db2.gz UTPGWGVXLMMXRH-INIZCTEOSA-N 0 0 411.410 2.341 50 0 HEAARN C[C@H]1CN(C(=S)NC(=O)C2CCCC2)CCN1C(=S)NC(=O)C1CCCC1 ZINC000003281271 568871679 /nfs/dbraw/zinc/87/16/79/568871679.db2.gz FVHXDMVABQSSAJ-ZDUSSCGKSA-N 0 0 410.609 2.175 50 0 HEAARN Cc1sc2nc(COC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)[nH]c(=O)c2c1C ZINC000003281862 568871842 /nfs/dbraw/zinc/87/18/42/568871842.db2.gz SIOCYHTYLXTHBP-SNVBAGLBSA-N 0 0 411.439 2.329 50 0 HEAARN O=S(=O)(c1ccccc1F)N1CCN(Cc2cc(F)cc3c2OCOC3)CC1 ZINC000030593347 568873520 /nfs/dbraw/zinc/87/35/20/568873520.db2.gz GFDVLLSYGKVHPR-UHFFFAOYSA-N 0 0 410.442 2.338 50 0 HEAARN Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(Br)cc3F)nc2n1 ZINC000003291813 568873714 /nfs/dbraw/zinc/87/37/14/568873714.db2.gz KPZOXPAMQCXTAU-UHFFFAOYSA-N 0 0 422.214 2.438 50 0 HEAARN O=C(COC(=O)c1c(O)cc(F)cc1F)NC(=O)c1ccc(OC(F)F)cc1 ZINC000058026525 568878007 /nfs/dbraw/zinc/87/80/07/568878007.db2.gz RDKVKYHBYVICTE-UHFFFAOYSA-N 0 0 401.268 2.385 50 0 HEAARN CCOC(=O)C1=C(N)Oc2c3ccccc3oc(=O)c2[C@]12c1ccccc1NC2=O ZINC000004026908 568878098 /nfs/dbraw/zinc/87/80/98/568878098.db2.gz SEHYZBRPWQNYQW-JOCHJYFZSA-N 0 0 404.378 2.157 50 0 biogenic HEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000003317721 568879548 /nfs/dbraw/zinc/87/95/48/568879548.db2.gz OZGRIFXWMXZPGA-HZPDHXFCSA-N 0 0 410.536 2.378 50 0 HEAARN COc1ccc(CNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3ccccc32)cc1OC ZINC000004046571 568880211 /nfs/dbraw/zinc/88/02/11/568880211.db2.gz KWQCRZYZZUPADN-HRAATJIYSA-N 0 0 410.426 2.180 50 0 biogenic HEAARN O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)NCC(F)(F)F ZINC000003344149 568884165 /nfs/dbraw/zinc/88/41/65/568884165.db2.gz MOFXKKJXEWLNJX-UHFFFAOYSA-N 0 0 406.316 2.323 50 0 HEAARN Cc1cc(=O)[nH]c2ccc(S(=O)(=O)NC[C@@H]3CC(=O)N(C4CCCC4)C3)cc12 ZINC000670439025 568885557 /nfs/dbraw/zinc/88/55/57/568885557.db2.gz QGZVTJIIGURSHU-AWEZNQCLSA-N 0 0 403.504 2.318 50 0 HEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000003352715 568886022 /nfs/dbraw/zinc/88/60/22/568886022.db2.gz XUHGUDHVVRFGLF-QGZVFWFLSA-N 0 0 402.472 2.173 50 0 HEAARN COC(=O)c1cc(OC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc(C(=O)OC)c1 ZINC000003353128 568886220 /nfs/dbraw/zinc/88/62/20/568886220.db2.gz UFRPSOGGVAKXEC-UHFFFAOYSA-N 0 0 418.398 2.434 50 0 HEAARN Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)ccc12 ZINC000003376778 568891551 /nfs/dbraw/zinc/89/15/51/568891551.db2.gz UDRHFNRSTDRFOP-UHFFFAOYSA-N 0 0 416.455 2.369 50 0 HEAARN Cc1ccc(-n2cccn2)cc1S(=O)(=O)NC[C@@H]1CC(=O)N(C2CCCC2)C1 ZINC000670440496 568892614 /nfs/dbraw/zinc/89/26/14/568892614.db2.gz XDVXRFFDXOZWOL-INIZCTEOSA-N 0 0 402.520 2.250 50 0 HEAARN O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 ZINC000003397971 568895602 /nfs/dbraw/zinc/89/56/02/568895602.db2.gz YMVGEGUJBHLVNE-AWEZNQCLSA-N 0 0 421.482 2.430 50 0 HEAARN COc1cc(N2C[C@H](C(=O)NOCc3ccccc3)CC2=O)cc(OC)c1OC ZINC000030856955 568896512 /nfs/dbraw/zinc/89/65/12/568896512.db2.gz OACRASASAGKYMM-OAHLLOKOSA-N 0 0 400.431 2.313 50 0 HEAARN O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(F)c1 ZINC000003433895 568902300 /nfs/dbraw/zinc/90/23/00/568902300.db2.gz LQHQDGWENPBIQL-UHFFFAOYSA-N 0 0 406.435 2.406 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(OC(F)F)cc2)cc1 ZINC000003445310 568904496 /nfs/dbraw/zinc/90/44/96/568904496.db2.gz KXPIKGSUHMRHNH-UHFFFAOYSA-N 0 0 406.432 2.339 50 0 HEAARN Cc1nc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cs1 ZINC000012685455 568908360 /nfs/dbraw/zinc/90/83/60/568908360.db2.gz LSHXNZYJQUZRAG-UHFFFAOYSA-N 0 0 409.533 2.119 50 0 HEAARN CCOC(=O)CSc1nnc2n1c1sc3c(c1c(=O)n2C)CC(C)(C)OC3 ZINC000001249549 568908631 /nfs/dbraw/zinc/90/86/31/568908631.db2.gz CWGPRUZXBWDUKD-UHFFFAOYSA-N 0 0 408.505 2.149 50 0 HEAARN COc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000003485088 568908681 /nfs/dbraw/zinc/90/86/81/568908681.db2.gz BVDDKAMCFBHPQT-UHFFFAOYSA-N 0 0 421.471 2.107 50 0 HEAARN C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C(N)=O ZINC000003487951 568908997 /nfs/dbraw/zinc/90/89/97/568908997.db2.gz QZABYDAZPIKNJZ-NSHDSACASA-N 0 0 408.863 2.122 50 0 HEAARN O=c1c2cc(-c3ccc4c(c3)OCO4)nn2ccn1C[C@H](O)c1ccc2c(c1)OCO2 ZINC000263615256 568910344 /nfs/dbraw/zinc/91/03/44/568910344.db2.gz BKTSZQYZEYIXBI-KRWDZBQOSA-N 0 0 419.393 2.354 50 0 HEAARN CCCCN(CC)C(=O)CN1C2=C(C(=O)OC2)[C@H](c2ccc(OC)cc2)NC1=O ZINC000263616027 568910804 /nfs/dbraw/zinc/91/08/04/568910804.db2.gz GOLJLYQPKJHBRO-IBGZPJMESA-N 0 0 401.463 2.221 50 0 HEAARN O=C(CSc1ccncc1)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1 ZINC000263618456 568911778 /nfs/dbraw/zinc/91/17/78/568911778.db2.gz TWTUBMJZMMOFAO-UHFFFAOYSA-N 0 0 408.531 2.444 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)cc1 ZINC000001370907 568918762 /nfs/dbraw/zinc/91/87/62/568918762.db2.gz IHNSVWXSMUJYDN-UHFFFAOYSA-N 0 0 413.503 2.043 50 0 HEAARN COc1ccccc1CNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 ZINC000003609126 568919618 /nfs/dbraw/zinc/91/96/18/568919618.db2.gz DHDSPXUTSOIGGA-UHFFFAOYSA-N 0 0 404.488 2.418 50 0 HEAARN C[C@]1(c2cccc3ccccc32)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O ZINC000003610672 568919960 /nfs/dbraw/zinc/91/99/60/568919960.db2.gz RRTPVZOWFQQIPW-HSZRJFAPSA-N 0 0 416.437 2.344 50 0 HEAARN O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000031242715 568920485 /nfs/dbraw/zinc/92/04/85/568920485.db2.gz DAYUAJACZRZECU-GJZGRUSLSA-N 0 0 422.528 2.105 50 0 HEAARN C[C@@H]1CN(Cc2csc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)n2)C[C@H](C)O1 ZINC000012727269 568920725 /nfs/dbraw/zinc/92/07/25/568920725.db2.gz VADIMNNHABICBT-BETUJISGSA-N 0 0 413.503 2.170 50 0 HEAARN CCOCCCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1ccc(OC)cc1 ZINC000003626136 568920733 /nfs/dbraw/zinc/92/07/33/568920733.db2.gz PNRSNTQVHCPDDE-FQEVSTJZSA-N 0 0 414.458 2.438 50 0 HEAARN COCCNS(=O)(=O)Cc1cccc(NC(=O)Cn2ccc3ccccc32)c1 ZINC000223236717 568927410 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402.472 2.453 50 0 HEAARN CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C)nn(C)c3C)CC2)c1 ZINC000012899692 569020549 /nfs/dbraw/zinc/02/05/49/569020549.db2.gz AJDWSZOYBNAIEX-UHFFFAOYSA-N 0 0 418.519 2.279 50 0 HEAARN Cc1ccc(NC(=O)CN(C)C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 ZINC000015916860 569020900 /nfs/dbraw/zinc/02/09/00/569020900.db2.gz IYLNETSEIMKRGQ-INIZCTEOSA-N 0 0 423.469 2.216 50 0 HEAARN C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1 ZINC000012904687 569021078 /nfs/dbraw/zinc/02/10/78/569021078.db2.gz RNWMURKYKJBYHN-CQSZACIVSA-N 0 0 400.456 2.320 50 0 HEAARN CC(C)NS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCCC3)nc2)n(C)c1 ZINC000012908264 569021584 /nfs/dbraw/zinc/02/15/84/569021584.db2.gz SWWJIRNTICYYRM-UHFFFAOYSA-N 0 0 405.524 2.349 50 0 HEAARN CCNS(=O)(=O)c1ccc(C(=O)N(CC)CC(=O)Nc2ccccc2OC)cc1 ZINC000012909251 569021653 /nfs/dbraw/zinc/02/16/53/569021653.db2.gz OJIPDWJIENRMNB-UHFFFAOYSA-N 0 0 419.503 2.094 50 0 HEAARN Cc1c(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cnn1C 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HEAARN CCn1cc(C(=O)NCc2cncc(-c3ccnn3C)c2)c(=O)c2ccc(C)nc21 ZINC000575615733 569036428 /nfs/dbraw/zinc/03/64/28/569036428.db2.gz HLXZRZABHBLWNJ-UHFFFAOYSA-N 0 0 402.458 2.450 50 0 HEAARN Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NCCc2ccccc2)cc1C ZINC000035431260 569037098 /nfs/dbraw/zinc/03/70/98/569037098.db2.gz OUZBRLQHPWJYAT-LJQANCHMSA-N 0 0 400.500 2.342 50 0 HEAARN Cc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)NC2=O)cc1 ZINC000035445286 569037135 /nfs/dbraw/zinc/03/71/35/569037135.db2.gz QAIMHZMPNSHANF-UHFFFAOYSA-N 0 0 419.453 2.373 50 0 HEAARN O=C1NC2(CCN(S(=O)(=O)c3ccccc3F)CC2)N=C1c1ccc(F)cc1 ZINC000035445306 569037157 /nfs/dbraw/zinc/03/71/57/569037157.db2.gz KPARWOGBIRGMCZ-UHFFFAOYSA-N 0 0 405.426 2.065 50 0 HEAARN O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)NCc1cccc(F)c1 ZINC000035450233 569037631 /nfs/dbraw/zinc/03/76/31/569037631.db2.gz ROPFUFKLHONZTD-UHFFFAOYSA-N 0 0 418.428 2.062 50 0 HEAARN O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)NCc1ccccc1F ZINC000035450148 569037644 /nfs/dbraw/zinc/03/76/44/569037644.db2.gz PYCDUXQORJEDLD-UHFFFAOYSA-N 0 0 418.428 2.062 50 0 HEAARN COCCNC(=O)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)cc1 ZINC000035457985 569037986 /nfs/dbraw/zinc/03/79/86/569037986.db2.gz NZOUKCBJUMCNBN-FQEVSTJZSA-N 0 0 407.470 2.214 50 0 HEAARN Cc1noc(-c2ccn3c(c2)nn(Cc2nc(Cc4ccccc4C)no2)c3=O)n1 ZINC000090591905 569041477 /nfs/dbraw/zinc/04/14/77/569041477.db2.gz WZBMZCJWEZFQGV-UHFFFAOYSA-N 0 0 403.402 2.185 50 0 HEAARN COC(=O)c1sccc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)CCO2)N(C)C ZINC000090607260 569041913 /nfs/dbraw/zinc/04/19/13/569041913.db2.gz FGHHUWLYQGEERT-AWEZNQCLSA-N 0 0 410.517 2.051 50 0 HEAARN CN(C)c1ccc([C@H](O)CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 ZINC000090611939 569043369 /nfs/dbraw/zinc/04/33/69/569043369.db2.gz NMCRQPFVIDXFBG-MRXNPFEDSA-N 0 0 411.380 2.440 50 0 HEAARN C[C@H](C(=O)NCCN1CCOCC1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000035561934 569045023 /nfs/dbraw/zinc/04/50/23/569045023.db2.gz RGJNJKGBXPLFCI-KRWDZBQOSA-N 0 0 412.534 2.105 50 0 HEAARN Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)n1C1CC1 ZINC000006366195 569046077 /nfs/dbraw/zinc/04/60/77/569046077.db2.gz TWHJQSFNNORJNJ-UHFFFAOYSA-N 0 0 408.451 2.283 50 0 HEAARN Cc1ccc(C)c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c1 ZINC000006394109 569046523 /nfs/dbraw/zinc/04/65/23/569046523.db2.gz NOWGTPPHCNACJK-JOCHJYFZSA-N 0 0 409.442 2.480 50 0 HEAARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)c2c(=O)[nH]c(=O)[nH]c2N1 ZINC000006395255 569046636 /nfs/dbraw/zinc/04/66/36/569046636.db2.gz AUMMIYCJFNKJMU-KRWDZBQOSA-N 0 0 405.410 2.344 50 0 HEAARN C[C@@H](OC(=O)c1ccccc1CN1C(=O)CNC1=O)C(=O)NC1CCCCCC1 ZINC000012992024 569048141 /nfs/dbraw/zinc/04/81/41/569048141.db2.gz KJRWGVYVCLXHAW-CQSZACIVSA-N 0 0 401.463 2.123 50 0 HEAARN COc1ccc(CC(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC ZINC000006424328 569048419 /nfs/dbraw/zinc/04/84/19/569048419.db2.gz GGWFSVIIXJXPGD-CYBMUJFWSA-N 0 0 401.415 2.223 50 0 HEAARN CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc(C)n2)c(=O)[nH]c1=O ZINC000013002642 569049234 /nfs/dbraw/zinc/04/92/34/569049234.db2.gz ZHSANKRHXXHZPC-UHFFFAOYSA-N 0 0 407.474 2.469 50 0 HEAARN COc1ccccc1OCCNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000013005444 569049599 /nfs/dbraw/zinc/04/95/99/569049599.db2.gz GFVLOKDQBNJEJR-HNNXBMFYSA-N 0 0 412.442 2.015 50 0 HEAARN O=C(N[C@H]1CCS(=O)(=O)C1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 ZINC000013005364 569049603 /nfs/dbraw/zinc/04/96/03/569049603.db2.gz PNWIQWWOJPMIOF-LBPRGKRZSA-N 0 0 406.464 2.052 50 0 HEAARN COc1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc(OC)c1OC ZINC000013007914 569049817 /nfs/dbraw/zinc/04/98/17/569049817.db2.gz ZZDRJLVAOURAMK-UHFFFAOYSA-N 0 0 400.431 2.437 50 0 HEAARN CCc1cc2c(ncn(NC(=O)[C@H]3CC(=O)N(c4cccc(OC)c4)C3)c2=O)s1 ZINC000013012383 569050617 /nfs/dbraw/zinc/05/06/17/569050617.db2.gz NQLBDGURXBYMRF-LBPRGKRZSA-N 0 0 412.471 2.152 50 0 HEAARN O=C(CNC(=O)c1ccccc1Cl)NC[C@H](c1cccs1)N1CCOCC1 ZINC000013013537 569050883 /nfs/dbraw/zinc/05/08/83/569050883.db2.gz TZXYBNGBSAWUPA-MRXNPFEDSA-N 0 0 407.923 2.321 50 0 HEAARN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@@H]23)c(OC)c1 ZINC000248255526 569057703 /nfs/dbraw/zinc/05/77/03/569057703.db2.gz SEQUFJUXAJSPAV-XWSJACJDSA-N 0 0 424.453 2.224 50 0 HEAARN CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(-n3cccn3)nc2)CC1 ZINC000089289574 569057884 /nfs/dbraw/zinc/05/78/84/569057884.db2.gz IMLMFBXHKFSMLI-UHFFFAOYSA-N 0 0 418.501 2.226 50 0 HEAARN COc1ccc(C(=O)[C@@H]2CCCN2C(=O)c2ccc(OCC(N)=O)c(OC)c2)cc1 ZINC000089438682 569060366 /nfs/dbraw/zinc/06/03/66/569060366.db2.gz UCTSHRSIIBVJST-KRWDZBQOSA-N 0 0 412.442 2.055 50 0 HEAARN COc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)c1 ZINC000089469837 569060965 /nfs/dbraw/zinc/06/09/65/569060965.db2.gz HMFGBTUDVYFOBN-GOSISDBHSA-N 0 0 423.516 2.177 50 0 HEAARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccn2)c2c(=O)n(C)c(=O)n(C)c2N1 ZINC000006498362 569061459 /nfs/dbraw/zinc/06/14/59/569061459.db2.gz ZUDJUOIJGFPHGL-SFHVURJKSA-N 0 0 418.453 2.054 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccc[nH]3)CC2)cc1 ZINC000006507370 569061786 /nfs/dbraw/zinc/06/17/86/569061786.db2.gz SIZMOIZRFBWUMM-UHFFFAOYSA-N 0 0 420.487 2.240 50 0 HEAARN CCOc1ccccc1NC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O ZINC000006530439 569063437 /nfs/dbraw/zinc/06/34/37/569063437.db2.gz HTPNMLDHJCFPCD-UHFFFAOYSA-N 0 0 420.429 2.023 50 0 HEAARN O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc(F)cc1Cl ZINC000006540196 569064535 /nfs/dbraw/zinc/06/45/35/569064535.db2.gz BDSFMTOJURXEDX-UHFFFAOYSA-N 0 0 413.858 2.064 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccnn3CC)c2c1 ZINC000006553430 569065577 /nfs/dbraw/zinc/06/55/77/569065577.db2.gz DXPRRYVVQAYASE-UHFFFAOYSA-N 0 0 417.491 2.027 50 0 HEAARN COc1cc(Cl)ccc1C(=O)Nc1cc2c(cc1N(C)C)n(C)c(=O)c(=O)n2C ZINC000064526277 569065850 /nfs/dbraw/zinc/06/58/50/569065850.db2.gz YQXJNWNYMHUTPV-UHFFFAOYSA-N 0 0 416.865 2.218 50 0 HEAARN Cc1ccc(OCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000006580422 569066842 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Cc1ccc(NC(=O)Cn2nc(S(=O)(=O)c3cccc(F)c3)ccc2=O)cc1C ZINC000064943679 569128140 /nfs/dbraw/zinc/12/81/40/569128140.db2.gz STCDIIQYUKSVMI-UHFFFAOYSA-N 0 0 415.446 2.471 50 0 HEAARN COCCNC(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000006807157 569131292 /nfs/dbraw/zinc/13/12/92/569131292.db2.gz WBSJAKQGBZODDE-UHFFFAOYSA-N 0 0 421.501 2.278 50 0 HEAARN COc1ccc(CNC(=O)CCCn2ncn3c4ccoc4cc3c2=O)cc1OC ZINC000006807636 569131803 /nfs/dbraw/zinc/13/18/03/569131803.db2.gz IOAFTKKADFHGQF-UHFFFAOYSA-N 0 0 410.430 2.356 50 0 HEAARN COCCNC(=O)Cn1ncc2c(C)n(Cc3cccc(Cl)c3)c(C)c2c1=O ZINC000006808019 569132340 /nfs/dbraw/zinc/13/23/40/569132340.db2.gz MJBDKQVRJZKPEZ-UHFFFAOYSA-N 0 0 402.882 2.279 50 0 HEAARN O=C(CN1C(=O)COc2ccc(C(=O)NCCCc3ccccc3)cc21)N1CCCC1 ZINC000064956688 569133356 /nfs/dbraw/zinc/13/33/56/569133356.db2.gz VGHGFOHAMCOCQP-UHFFFAOYSA-N 0 0 421.497 2.397 50 0 HEAARN CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(C)=O)cc3)C2)c1 ZINC000064957763 569134155 /nfs/dbraw/zinc/13/41/55/569134155.db2.gz RWZOGSBQFQHXLD-MRXNPFEDSA-N 0 0 404.492 2.145 50 0 HEAARN COc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C2)c1 ZINC000064958256 569134987 /nfs/dbraw/zinc/13/49/87/569134987.db2.gz HTMIFGDXBJYODF-QGZVFWFLSA-N 0 0 420.535 2.190 50 0 HEAARN Cc1cccc(CN2CCCn3nc(C(=O)N4CCC5(CC4)OCCO5)cc3C2=O)c1 ZINC000064959728 569135358 /nfs/dbraw/zinc/13/53/58/569135358.db2.gz OSPHQXYWCJCTMB-UHFFFAOYSA-N 0 0 424.501 2.217 50 0 biogenic HEAARN COc1ccccc1NC(=O)[C@@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1 ZINC000064959944 569135535 /nfs/dbraw/zinc/13/55/35/569135535.db2.gz TZGVDLHJPDBVBS-CQSZACIVSA-N 0 0 401.366 2.383 50 0 HEAARN CCc1noc2nc(C)n(CC(=O)NCc3cccc(Br)c3)c(=O)c12 ZINC000064960715 569135556 /nfs/dbraw/zinc/13/55/56/569135556.db2.gz FHHHNHCEDAFRDL-UHFFFAOYSA-N 0 0 405.252 2.334 50 0 HEAARN CCC(=O)Nc1ccc(S(=O)(=O)NCCc2nc(-c3ccc(F)cc3)n[nH]2)cc1 ZINC000064969596 569138255 /nfs/dbraw/zinc/13/82/55/569138255.db2.gz OGKNLKLVTPWOCS-UHFFFAOYSA-N 0 0 417.466 2.480 50 0 HEAARN COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc43)CC2)c1 ZINC000006818957 569139107 /nfs/dbraw/zinc/13/91/07/569139107.db2.gz BWFDXLCESZDVDS-UHFFFAOYSA-N 0 0 416.459 2.271 50 0 HEAARN O=C(CCC(=O)N1CCOCC1)NCc1ccc2c(c1)CCN2C(=O)c1ccccc1 ZINC000064978209 569140216 /nfs/dbraw/zinc/14/02/16/569140216.db2.gz OPICEYRHBFURHS-UHFFFAOYSA-N 0 0 421.497 2.145 50 0 HEAARN O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1NC(C(F)F)=C[C@]1(O)C(F)F ZINC000006829265 569142714 /nfs/dbraw/zinc/14/27/14/569142714.db2.gz JNMUUCJHKVYFGQ-INIZCTEOSA-N 0 0 400.288 2.226 50 0 HEAARN COc1ccc(CNC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 ZINC000064988554 569146970 /nfs/dbraw/zinc/14/69/70/569146970.db2.gz FDMCHZYDLCIYBM-LJQANCHMSA-N 0 0 404.488 2.237 50 0 HEAARN O=S1(=O)CCN(C[C@H]2CCCO2)c2c(OC[C@@H]3CCCO3)nc(F)c(Cl)c21 ZINC000036352296 569147834 /nfs/dbraw/zinc/14/78/34/569147834.db2.gz NEYNPQXLFCBXGL-NEPJUHHUSA-N 0 0 420.890 2.205 50 0 HEAARN COc1ccc(S(=O)(=O)NCc2nnc(C(=O)Nc3ccccc3F)s2)cc1 ZINC000064991749 569149156 /nfs/dbraw/zinc/14/91/56/569149156.db2.gz ZACCWVJNYSPZHK-UHFFFAOYSA-N 0 0 422.463 2.417 50 0 HEAARN CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1cc(Cl)ccc1Cl ZINC000036359326 569150695 /nfs/dbraw/zinc/15/06/95/569150695.db2.gz PMBAVMFLLYDUGV-FZMZJTMJSA-N 0 0 422.334 2.443 50 0 HEAARN Cc1nn(-c2ccc(=O)[nH]n2)c2c1[C@@H](c1cccc(Oc3ncccn3)c1)CC(=O)N2 ZINC000036366474 569152723 /nfs/dbraw/zinc/15/27/23/569152723.db2.gz MLQBVFXDMSXQBF-OAHLLOKOSA-N 0 0 415.413 2.320 50 0 HEAARN CCCCN(C)S(=O)(=O)c1cc2c(cc1C)N(Cc1noc(CC)n1)C(=O)CO2 ZINC000065022695 569154645 /nfs/dbraw/zinc/15/46/45/569154645.db2.gz MMVBREVOTAGSBQ-UHFFFAOYSA-N 0 0 422.507 2.287 50 0 HEAARN CCc1ccc(-c2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n[nH]2)cc1 ZINC000006863586 569158776 /nfs/dbraw/zinc/15/87/76/569158776.db2.gz FDFAWWHFMLJJKL-UHFFFAOYSA-N 0 0 417.516 2.412 50 0 HEAARN O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(CCc2ccccc2)CC1 ZINC000036385113 569159940 /nfs/dbraw/zinc/15/99/40/569159940.db2.gz FMUIYCWXVHHDHS-UHFFFAOYSA-N 0 0 402.516 2.397 50 0 HEAARN CCN(CC)S(=O)(=O)N1CCN(Cc2cc(=O)oc3c(C)c(C)ccc23)CC1 ZINC000036387101 569160068 /nfs/dbraw/zinc/16/00/68/569160068.db2.gz MULYZINFSCEUON-UHFFFAOYSA-N 0 0 407.536 2.114 50 0 HEAARN COc1ccc([C@H](NC(=O)c2cc3c([nH]c2=O)CCCC3=O)c2nccn2C)cc1 ZINC000036390957 569166739 /nfs/dbraw/zinc/16/67/39/569166739.db2.gz NWSDHJWMDUYMEB-IBGZPJMESA-N 0 0 406.442 2.155 50 0 HEAARN C[C@@H]1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 ZINC000006881942 569168168 /nfs/dbraw/zinc/16/81/68/569168168.db2.gz TZGUXJRVFZFCJH-CQSZACIVSA-N 0 0 415.943 2.031 50 0 HEAARN Cc1cc(C(=O)Cn2nnc(-c3cccc(F)c3)n2)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000006882361 569168258 /nfs/dbraw/zinc/16/82/58/569168258.db2.gz POGZZWGBEITGMR-INIZCTEOSA-N 0 0 417.466 2.140 50 0 HEAARN COC(=O)C[C@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1cccs1 ZINC000036393845 569168332 /nfs/dbraw/zinc/16/83/32/569168332.db2.gz LAZZECYTMCOJHC-HNNXBMFYSA-N 0 0 422.528 2.495 50 0 HEAARN CCN(C(=O)Cn1nc(C(=O)N2CCc3ccccc32)ccc1=O)c1ccccc1 ZINC000065076217 569170044 /nfs/dbraw/zinc/17/00/44/569170044.db2.gz VMIMNCKYVPEUAT-UHFFFAOYSA-N 0 0 402.454 2.499 50 0 HEAARN COc1cccc(NC(=O)Cn2nc(C(=O)N3c4ccccc4C[C@@H]3C)ccc2=O)c1 ZINC000065076393 569170060 /nfs/dbraw/zinc/17/00/60/569170060.db2.gz NRZOWKSLWBYBRX-HNNXBMFYSA-N 0 0 418.453 2.482 50 0 HEAARN Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 ZINC000036398708 569171678 /nfs/dbraw/zinc/17/16/78/569171678.db2.gz OUBBOSKUTLWRAQ-UHFFFAOYSA-N 0 0 413.543 2.429 50 0 HEAARN Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc[nH]c4=O)ccn3n2)cc1C ZINC000169775956 569172353 /nfs/dbraw/zinc/17/23/53/569172353.db2.gz YFQACYMBRLSZQK-UHFFFAOYSA-N 0 0 403.442 2.310 50 0 HEAARN COC(=O)CNC(=O)[C@H]1COc2ccc(NC(=O)c3cccc(Cl)c3)cc2C1 ZINC000065082752 569173106 /nfs/dbraw/zinc/17/31/06/569173106.db2.gz VMVYIPACWZGZRW-CQSZACIVSA-N 0 0 402.834 2.433 50 0 HEAARN Cc1ccc(-n2c(=O)[nH]nc2C2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)cc1 ZINC000169779804 569174535 /nfs/dbraw/zinc/17/45/35/569174535.db2.gz SRLMDFGUCMZEEX-UHFFFAOYSA-N 0 0 406.490 2.491 50 0 HEAARN COc1ccc(NC(=O)c2ccc3nn(CC(=O)NC4CCCCC4)c(=O)n3c2)cc1 ZINC000065100157 569177183 /nfs/dbraw/zinc/17/71/83/569177183.db2.gz NEXXHDICQNRZNR-UHFFFAOYSA-N 0 0 423.473 2.206 50 0 HEAARN O=C(CN1CCN(C(=O)CN2CCCc3ccccc32)CC1)Nc1ccc(F)cc1 ZINC000036413047 569177312 /nfs/dbraw/zinc/17/73/12/569177312.db2.gz INFOBLWBSBGIGW-UHFFFAOYSA-N 0 0 410.493 2.361 50 0 HEAARN CNC(=O)NC(=O)[C@@H](C)Sc1nnc(N2CCC[C@H](C)C2)n1Cc1ccco1 ZINC000036413123 569177345 /nfs/dbraw/zinc/17/73/45/569177345.db2.gz DRDXPGXYIPXWQY-QWHCGFSZSA-N 0 0 406.512 2.092 50 0 HEAARN CC[C@H](C)NC(=O)Cn1c2nc(SC)sc2c(=O)n(-c2ccccc2)c1=O ZINC000065100457 569177422 /nfs/dbraw/zinc/17/74/22/569177422.db2.gz CINMXUAQIWHNPT-NSHDSACASA-N 0 0 404.517 2.246 50 0 HEAARN Cc1cccc(NS(=O)(=O)c2ccc3onc(C(=O)N4CCOCC4)c3c2)c1 ZINC000065115481 569179369 /nfs/dbraw/zinc/17/93/69/569179369.db2.gz FLXHFBKDINXSGJ-UHFFFAOYSA-N 0 0 401.444 2.409 50 0 HEAARN CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)NCc3cccnc3)c2)on1 ZINC000006914292 569179904 /nfs/dbraw/zinc/17/99/04/569179904.db2.gz AMRHFWNJLQXDKG-UHFFFAOYSA-N 0 0 417.443 2.400 50 0 HEAARN COc1ccccc1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(C)cc2)no1 ZINC000065117321 569180161 /nfs/dbraw/zinc/18/01/61/569180161.db2.gz RMYPHCDUNUIHFQ-UHFFFAOYSA-N 0 0 415.471 2.333 50 0 HEAARN COc1ccc(CCNC(=O)c2nc(Cn3c4ccccc4oc3=O)no2)cc1OC ZINC000065111601 569180284 /nfs/dbraw/zinc/18/02/84/569180284.db2.gz RSBCJPVHDARLMF-UHFFFAOYSA-N 0 0 424.413 2.016 50 0 HEAARN O=C(NCc1ccc(F)cc1)c1nc(CCS(=O)(=O)c2ccc(F)cc2)no1 ZINC000065117525 569180292 /nfs/dbraw/zinc/18/02/92/569180292.db2.gz UBYJARFVPBBADB-UHFFFAOYSA-N 0 0 407.398 2.294 50 0 HEAARN CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OC[C@@H](C(=O)N1CCCC1)O2 ZINC000006916994 569181202 /nfs/dbraw/zinc/18/12/02/569181202.db2.gz LICZWOFCKYJVJO-FQEVSTJZSA-N 0 0 416.499 2.270 50 0 HEAARN CC(=O)c1cccc(NC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 ZINC000006931021 569184218 /nfs/dbraw/zinc/18/42/18/569184218.db2.gz KOVGCDPBIPBICZ-GFCCVEGCSA-N 0 0 416.455 2.411 50 0 HEAARN C[C@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000036447063 569185067 /nfs/dbraw/zinc/18/50/67/569185067.db2.gz WTZMMZBVOTYGBN-OAHLLOKOSA-N 0 0 413.971 2.484 50 0 HEAARN Cc1cc(Cl)ccc1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)c(=O)n2C ZINC000006938760 569185341 /nfs/dbraw/zinc/18/53/41/569185341.db2.gz GHFTVDBOSLGGMV-UHFFFAOYSA-N 0 0 407.879 2.308 50 0 HEAARN CCOc1ccc(NC(=O)Cn2nc3c(N4CCCCCC4)nccn3c2=O)cc1 ZINC000065151520 569185682 /nfs/dbraw/zinc/18/56/82/569185682.db2.gz JXAORECKKNMNDK-UHFFFAOYSA-N 0 0 410.478 2.309 50 0 HEAARN CCn1cc(C(=O)Nc2ccc(F)c(C)c2)c(S(=O)(=O)N2CCSCC2)n1 ZINC000065152021 569185830 /nfs/dbraw/zinc/18/58/30/569185830.db2.gz ZZWZZDBFDJIUSU-UHFFFAOYSA-N 0 0 412.512 2.340 50 0 HEAARN CSc1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCSCC2)c1 ZINC000065151987 569185919 /nfs/dbraw/zinc/18/59/19/569185919.db2.gz LQBAJLDORPQXPL-UHFFFAOYSA-N 0 0 412.562 2.132 50 0 HEAARN COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c1 ZINC000006943543 569186977 /nfs/dbraw/zinc/18/69/77/569186977.db2.gz HWEGINIVUFZOCD-HZPDHXFCSA-N 0 0 418.515 2.423 50 0 HEAARN O=C(NC[C@H]1CCCO1)C1=NN(c2ccc(F)cc2)c2ccc(F)cc2S1(=O)=O ZINC000065183210 569190837 /nfs/dbraw/zinc/19/08/37/569190837.db2.gz WQXPMYUEHOPSOU-OAHLLOKOSA-N 0 0 421.425 2.499 50 0 HEAARN CCc1nn2c(nc(C)c2S(=O)(=O)N2CCN(c3ccccc3C)CC2)s1 ZINC000065183810 569191046 /nfs/dbraw/zinc/19/10/46/569191046.db2.gz VWUKAIQSGXPPOM-UHFFFAOYSA-N 0 0 405.549 2.481 50 0 HEAARN CCc1nc2sc(C)nn2c1S(=O)(=O)N1CCN(c2ccccc2F)CC1 ZINC000065183894 569191116 /nfs/dbraw/zinc/19/11/16/569191116.db2.gz NUFOODNJWZLOJD-UHFFFAOYSA-N 0 0 409.512 2.312 50 0 HEAARN COc1ccc(OC)c(CNS(=O)(=O)c2c(C)n(C)c(C)c2-c2nnc(C)o2)c1 ZINC000065194160 569192686 /nfs/dbraw/zinc/19/26/86/569192686.db2.gz YJSAPMVCBPXRIK-UHFFFAOYSA-N 0 0 420.491 2.496 50 0 HEAARN O=C(Cn1nc(-c2nc(-c3cccnc3)no2)ccc1=O)NCc1ccc(Cl)cc1 ZINC000065197714 569193144 /nfs/dbraw/zinc/19/31/44/569193144.db2.gz BEIHRKHITZBDQH-UHFFFAOYSA-N 0 0 422.832 2.325 50 0 HEAARN COc1ccc(Cn2nc3ccc(S(=O)(=O)N4CCCCCC4)cn3c2=O)cc1 ZINC000065198773 569193437 /nfs/dbraw/zinc/19/34/37/569193437.db2.gz DBAVOGSDXFVSER-UHFFFAOYSA-N 0 0 416.503 2.118 50 0 HEAARN Cc1ccc(C)c(Cn2nc3ccc(S(=O)(=O)N4CCCCC4)cn3c2=O)c1 ZINC000065198700 569193453 /nfs/dbraw/zinc/19/34/53/569193453.db2.gz YKMSWWCKJLBJIA-UHFFFAOYSA-N 0 0 400.504 2.336 50 0 HEAARN CCOC(=O)CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccc2nnc(C)n2c1 ZINC000065199223 569193559 /nfs/dbraw/zinc/19/35/59/569193559.db2.gz RPGWMKPIVWXPBF-UHFFFAOYSA-N 0 0 410.402 2.074 50 0 HEAARN COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(F)c3)c2N)cc1 ZINC000006999786 569196859 /nfs/dbraw/zinc/19/68/59/569196859.db2.gz IRFGGDBATYOWNT-UHFFFAOYSA-N 0 0 402.361 2.038 50 0 HEAARN Cc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCC(C)C)c2=O)cc1 ZINC000065212564 569197340 /nfs/dbraw/zinc/19/73/40/569197340.db2.gz NNUVBBZPXDHXCH-UHFFFAOYSA-N 0 0 405.520 2.428 50 0 HEAARN COc1ccccc1CC(=O)N[C@H](C(=O)N1CCN(c2ccccn2)CC1)C(C)C ZINC000065212963 569197447 /nfs/dbraw/zinc/19/74/47/569197447.db2.gz OPMLSRAYBIUJSM-QFIPXVFZSA-N 0 0 410.518 2.122 50 0 HEAARN c1ccc(N2CCN(Cc3nc(-c4ccc(N5CCSCC5)nc4)no3)CC2)nc1 ZINC000065216472 569197608 /nfs/dbraw/zinc/19/76/08/569197608.db2.gz PCXZBPWYSQGYJT-UHFFFAOYSA-N 0 0 423.546 2.402 50 0 HEAARN Fc1ccccc1N1CCN(Cc2nc(-c3ccc(N4CCOCC4)nc3)no2)CC1 ZINC000065216338 569197737 /nfs/dbraw/zinc/19/77/37/569197737.db2.gz XLMCRWNYLYYICI-UHFFFAOYSA-N 0 0 424.480 2.430 50 0 HEAARN COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000007003173 569199036 /nfs/dbraw/zinc/19/90/36/569199036.db2.gz HFBOVZRVZGSVJK-UHFFFAOYSA-N 0 0 404.444 2.251 50 0 HEAARN O=C(C1CCN(c2cncnc2N2CCCCC2)CC1)N1CCC2(CC1)OCCO2 ZINC000065226453 569199923 /nfs/dbraw/zinc/19/99/23/569199923.db2.gz BZXMPLWAWLNXKM-UHFFFAOYSA-N 0 0 415.538 2.049 50 0 biogenic HEAARN Cc1cccc(CNC(=O)C2CCN(c3cncnc3N3CCN(C)CC3)CC2)c1 ZINC000065226833 569200113 /nfs/dbraw/zinc/20/01/13/569200113.db2.gz IGHHQUHKAZFYDX-UHFFFAOYSA-N 0 0 408.550 2.070 50 0 HEAARN Cc1ccc(C)c(CNC(=O)C2CCN(c3cncnc3N3CCOCC3)CC2)c1 ZINC000065226766 569200143 /nfs/dbraw/zinc/20/01/43/569200143.db2.gz ZQSYMGDMMIXGNK-UHFFFAOYSA-N 0 0 409.534 2.463 50 0 HEAARN Cc1ccc(-c2nnc(N3CCC(C(=O)NCCCN4CCCC4=O)CC3)o2)cc1 ZINC000065229500 569200559 /nfs/dbraw/zinc/20/05/59/569200559.db2.gz MCFMEAXAIHCTEP-UHFFFAOYSA-N 0 0 411.506 2.390 50 0 HEAARN Cc1cccc(NC(=O)CNC(=O)CSc2nnc(C(F)(F)F)n2C)c1C ZINC000007016319 569201137 /nfs/dbraw/zinc/20/11/37/569201137.db2.gz WLIBQTNQWJBXAY-UHFFFAOYSA-N 0 0 401.414 2.298 50 0 HEAARN C[C@@H](OC(=O)[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000007026247 569201698 /nfs/dbraw/zinc/20/16/98/569201698.db2.gz VSOJAUYQHOVJSY-PXAZEXFGSA-N 0 0 405.428 2.013 50 0 HEAARN Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H]3COc4ccccc4O3)C(=O)[C@@H]2C)cc1 ZINC000007018933 569201863 /nfs/dbraw/zinc/20/18/63/569201863.db2.gz LXHSEURTOIDPMR-DOTOQJQBSA-N 0 0 409.442 2.108 50 0 HEAARN COc1ccc(CC(=O)N2CCC3(CC2)NC(=O)c2ccccc2N3C)cc1OC ZINC000065233214 569202195 /nfs/dbraw/zinc/20/21/95/569202195.db2.gz CTJJDLZDWACUNK-UHFFFAOYSA-N 0 0 409.486 2.445 50 0 biogenic HEAARN NC(=O)c1ccc(NC(=O)C2CCN(c3cc(N4CCCCC4)ncn3)CC2)cc1 ZINC000065237047 569202725 /nfs/dbraw/zinc/20/27/25/569202725.db2.gz LBDYYZMUFXWNBR-UHFFFAOYSA-N 0 0 408.506 2.421 50 0 HEAARN O=C1CN(Cc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000036601783 569205350 /nfs/dbraw/zinc/20/53/50/569205350.db2.gz PRHSNXBDVVEWJR-MSOLQXFVSA-N 0 0 408.882 2.494 50 0 HEAARN COc1ccc2c(c1)[C@@]1(CCN(S(=O)(=O)c3ccc(F)c(F)c3)C1)C(=O)N2C ZINC000065249437 569205872 /nfs/dbraw/zinc/20/58/72/569205872.db2.gz FKCPSJRXAVQYIM-IBGZPJMESA-N 0 0 408.426 2.282 50 0 biogenic HEAARN COC(=O)c1ccccc1S(=O)(=O)N1C[C@H]2C[C@@H]1[C@@H](NC(=O)c1ccccc1)C2 ZINC000065266617 569213251 /nfs/dbraw/zinc/21/32/51/569213251.db2.gz QUNLWRCGGQREOR-FHLIZLRMSA-N 0 0 414.483 2.055 50 0 HEAARN Cn1c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2n2nccc2c1=O ZINC000065270634 569213394 /nfs/dbraw/zinc/21/33/94/569213394.db2.gz ZGCGEGDFBPLNLG-UHFFFAOYSA-N 0 0 403.442 2.275 50 0 HEAARN CN1CCN(C(=O)c2ccc3c(c2)n(Cc2ccccc2)c(=O)c2ccnn23)CC1 ZINC000065270859 569213424 /nfs/dbraw/zinc/21/34/24/569213424.db2.gz PIBDZYQCTNGVGN-UHFFFAOYSA-N 0 0 401.470 2.085 50 0 HEAARN CC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NCCc2cccs2)CC3)CC1 ZINC000065273383 569216133 /nfs/dbraw/zinc/21/61/33/569216133.db2.gz YNRPPXDTUHZBPU-HNNXBMFYSA-N 0 0 418.588 2.337 50 0 HEAARN CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(Cl)cc1 ZINC000007068440 569216265 /nfs/dbraw/zinc/21/62/65/569216265.db2.gz IVROKKHCAPTFTL-KRWDZBQOSA-N 0 0 408.907 2.190 50 0 HEAARN Cn1cc2c(n1)nc(C(=O)NCc1ccc(Cl)cc1)nc2N1CCSCC1 ZINC000065284406 569216655 /nfs/dbraw/zinc/21/66/55/569216655.db2.gz UUFWIAPUNOLJFL-UHFFFAOYSA-N 0 0 402.911 2.500 50 0 HEAARN Cc1sc2ncn(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)c(=O)c2c1C ZINC000007085168 569217516 /nfs/dbraw/zinc/21/75/16/569217516.db2.gz NEADBGTYCZPTQO-HNNXBMFYSA-N 0 0 423.560 2.033 50 0 HEAARN CC(C)n1c2cnccc2nc(N2CCN(C(=O)c3cccc(N(C)C)c3)CC2)c1=O ZINC000065292750 569218380 /nfs/dbraw/zinc/21/83/80/569218380.db2.gz SNIKJYJLPFTAEP-UHFFFAOYSA-N 0 0 420.517 2.401 50 0 HEAARN O=C(Cn1ncc2c1ncnc2N1CCCCC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000065295050 569218637 /nfs/dbraw/zinc/21/86/37/569218637.db2.gz QIQIMTDKPYSDCJ-UHFFFAOYSA-N 0 0 423.496 2.305 50 0 HEAARN CC(C)Cn1c2nn(CC(=O)Nc3ccccc3F)c(=O)n2c2ccsc2c1=O ZINC000065305272 569220452 /nfs/dbraw/zinc/22/04/52/569220452.db2.gz KFNIZWUYDGBVND-UHFFFAOYSA-N 0 0 415.450 2.306 50 0 HEAARN COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1nc[nH]n1 ZINC000007111874 569221558 /nfs/dbraw/zinc/22/15/58/569221558.db2.gz UFFGNCXKBJHAMR-UHFFFAOYSA-N 0 0 408.443 2.243 50 0 HEAARN Cc1cccc(CNC(=O)c2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)no2)c1 ZINC000065319283 569222046 /nfs/dbraw/zinc/22/20/46/569222046.db2.gz JCXUDEDTELORTQ-UHFFFAOYSA-N 0 0 400.460 2.225 50 0 HEAARN O=C(NCc1ccncc1)[C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1 ZINC000065313972 569223004 /nfs/dbraw/zinc/22/30/04/569223004.db2.gz PQBCKLWWPZVUBL-HXUWFJFHSA-N 0 0 403.486 2.219 50 0 HEAARN CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000007131340 569225344 /nfs/dbraw/zinc/22/53/44/569225344.db2.gz HKTLAOWZZSFHND-MRXNPFEDSA-N 0 0 409.533 2.392 50 0 HEAARN CCOC(=O)C1CCC(CNC(=O)NCCn2cnc3ccsc3c2=O)CC1 ZINC000238923647 569228453 /nfs/dbraw/zinc/22/84/53/569228453.db2.gz UKFNPSKCBOONRP-UHFFFAOYSA-N 0 0 406.508 2.127 50 0 HEAARN O=C(CCc1nc(-c2cccc(F)c2)no1)N1CCc2nc3ccccn3c(=O)c2C1 ZINC000238963134 569229141 /nfs/dbraw/zinc/22/91/41/569229141.db2.gz YRQMFLMXVKDCAO-UHFFFAOYSA-N 0 0 419.416 2.401 50 0 HEAARN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnnn1-c1ccc(O)cc1 ZINC000007293807 569232563 /nfs/dbraw/zinc/23/25/63/569232563.db2.gz IOGLCPRTNLJSCF-LBPRGKRZSA-N 0 0 410.459 2.224 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc1 ZINC000007356845 569234819 /nfs/dbraw/zinc/23/48/19/569234819.db2.gz RLINEHGPIOAOCK-SFHVURJKSA-N 0 0 421.544 2.024 50 0 HEAARN COc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)cc1C(=O)N1CCOCC1 ZINC000007360810 569235113 /nfs/dbraw/zinc/23/51/13/569235113.db2.gz PRFTXAUNVVMOHN-UHFFFAOYSA-N 0 0 418.471 2.171 50 0 HEAARN Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)NCCc1c[nH]c2ccccc12 ZINC000007401128 569236655 /nfs/dbraw/zinc/23/66/55/569236655.db2.gz UAZUGLMZTICZNY-UHFFFAOYSA-N 0 0 414.483 2.396 50 0 HEAARN CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)Cc2ccc(OC)c(OC)c2)n1 ZINC000007420459 569237463 /nfs/dbraw/zinc/23/74/63/569237463.db2.gz IDZJDJHEDOFVFW-UHFFFAOYSA-N 0 0 411.462 2.415 50 0 HEAARN COc1ccc(C2=NN(C(=O)CN3CCC(C(N)=O)CC3)[C@H](c3ccco3)C2)cc1 ZINC000007435407 569238858 /nfs/dbraw/zinc/23/88/58/569238858.db2.gz GMFIYINZTBGLPA-IBGZPJMESA-N 0 0 410.474 2.163 50 0 HEAARN CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)N(CC)[C@H]1CCS(=O)(=O)C1 ZINC000007440640 569239005 /nfs/dbraw/zinc/23/90/05/569239005.db2.gz JSTRENHHVNSMCJ-HNNXBMFYSA-N 0 0 418.515 2.298 50 0 HEAARN CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCCN2[C@]32c3ccccc3NC2=O)cc1 ZINC000037243590 569243206 /nfs/dbraw/zinc/24/32/06/569243206.db2.gz LHBFHXFYJMIMDF-CMCWBKRRSA-N 0 0 415.449 2.320 50 0 biogenic HEAARN CC(C)CN1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)[C@H](C)C1=O ZINC000170601354 569243334 /nfs/dbraw/zinc/24/33/34/569243334.db2.gz RXFCUWDTRXFSOC-CYBMUJFWSA-N 0 0 416.547 2.121 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2c3ccccc3CC[C@H]2C(N)=O)cc1OCC ZINC000170604443 569243811 /nfs/dbraw/zinc/24/38/11/569243811.db2.gz AIXHSIPSUYIAEQ-KRWDZBQOSA-N 0 0 404.488 2.479 50 0 HEAARN COc1ccc(CCS(=O)(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1 ZINC000170603712 569244059 /nfs/dbraw/zinc/24/40/59/569244059.db2.gz ORJZBSHYAANKEP-LJQANCHMSA-N 0 0 417.575 2.368 50 0 HEAARN COCC(=O)Nc1ccc(NC(=O)[C@H]2C[C@H](OC)CN2C(=O)OC(C)(C)C)cc1 ZINC000170611040 569245425 /nfs/dbraw/zinc/24/54/25/569245425.db2.gz AVQCUMGLWBFRRB-JKSUJKDBSA-N 0 0 407.467 2.234 50 0 HEAARN Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)NC[C@](C)(Cc1ccccc1)[C@@H](C)O ZINC000170611702 569245594 /nfs/dbraw/zinc/24/55/94/569245594.db2.gz QWIJBSNFAOFQLP-IERDGZPVSA-N 0 0 404.532 2.310 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)cc1 ZINC000007540335 569247279 /nfs/dbraw/zinc/24/72/79/569247279.db2.gz GYLGBYZKWHECAT-ZDUSSCGKSA-N 0 0 405.451 2.068 50 0 HEAARN NC(=O)c1ccc(C(=O)N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)nc1 ZINC000170618641 569248011 /nfs/dbraw/zinc/24/80/11/569248011.db2.gz GUQWQCJOFGKCIF-UHFFFAOYSA-N 0 0 409.364 2.203 50 0 HEAARN COc1ccc(NC(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)cc1S(N)(=O)=O ZINC000009883438 569251413 /nfs/dbraw/zinc/25/14/13/569251413.db2.gz FZCJBUDMVKGNAA-UHFFFAOYSA-N 0 0 405.476 2.387 50 0 HEAARN O=C([O-])[C@@H](CC(=O)NCc1ccccc1Cl)C[NH+]1CCN(c2ccccn2)CC1 ZINC000071284152 569251948 /nfs/dbraw/zinc/25/19/48/569251948.db2.gz RSCYMDPXCCXQSJ-KRWDZBQOSA-N 0 0 416.909 2.264 50 0 HEAARN O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2 ZINC000071286241 569252240 /nfs/dbraw/zinc/25/22/40/569252240.db2.gz NNSPKEFOVANHJU-UHFFFAOYSA-N 0 0 400.410 2.025 50 0 HEAARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@H](c1ccc(S(C)(=O)=O)cc1)CC(=O)N2 ZINC000071282634 569252445 /nfs/dbraw/zinc/25/24/45/569252445.db2.gz OYBHZQWZSSOMRJ-HIFRSBDPSA-N 0 0 423.516 2.078 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(Cl)cc2)cc1 ZINC000009956026 569252704 /nfs/dbraw/zinc/25/27/04/569252704.db2.gz GJAIGCYAKONFGS-UHFFFAOYSA-N 0 0 423.922 2.326 50 0 HEAARN COc1ccc(OC)c(-c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)c1 ZINC000010220830 569253353 /nfs/dbraw/zinc/25/33/53/569253353.db2.gz VQWCRJWAZXBVAY-UHFFFAOYSA-N 0 0 423.425 2.337 50 0 HEAARN COC(=O)c1ccc(C(c2c(O)cc(C)n(C)c2=O)c2c(O)cc(C)n(C)c2=O)cc1 ZINC000010217728 569253506 /nfs/dbraw/zinc/25/35/06/569253506.db2.gz YKKRNDSJRKVFJC-UHFFFAOYSA-N 0 0 424.453 2.079 50 0 HEAARN Cn1c(NCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C ZINC000010386063 569254443 /nfs/dbraw/zinc/25/44/43/569254443.db2.gz KNVBPGZLECFCQT-UHFFFAOYSA-N 0 0 410.865 2.143 50 0 HEAARN C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NCCn1nc(-c2cccs2)ccc1=O ZINC000013605357 569256561 /nfs/dbraw/zinc/25/65/61/569256561.db2.gz ZKWYAYTXAWXQEG-CYBMUJFWSA-N 0 0 413.455 2.284 50 0 HEAARN CC(=O)N[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1Oc1ccccc1Cl ZINC000250756745 569258252 /nfs/dbraw/zinc/25/82/52/569258252.db2.gz MJADHBWXMYTWOV-SJFWLOONSA-N 0 0 419.861 2.424 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1 ZINC000014217888 569259017 /nfs/dbraw/zinc/25/90/17/569259017.db2.gz JIKOQVDTOJOYBX-UHFFFAOYSA-N 0 0 417.531 2.257 50 0 HEAARN COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1 ZINC000089624047 569261389 /nfs/dbraw/zinc/26/13/89/569261389.db2.gz XZJTVNJJHCVGAU-UHFFFAOYSA-N 0 0 417.531 2.257 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)cc3F)CC2)cc1 ZINC000089638996 569261623 /nfs/dbraw/zinc/26/16/23/569261623.db2.gz LAMDLOYDJMPJOX-UHFFFAOYSA-N 0 0 405.495 2.388 50 0 HEAARN CN(C)C(=O)N1CCC(C(=O)N2CC[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)CC1 ZINC000089661759 569262119 /nfs/dbraw/zinc/26/21/19/569262119.db2.gz VEBLPEZNXJQVMW-SJORKVTESA-N 0 0 408.543 2.380 50 0 HEAARN O=C(Cn1c(=O)oc2ccccc21)N1CC(=O)Nc2ccc(Br)cc21 ZINC000089873295 569267572 /nfs/dbraw/zinc/26/75/72/569267572.db2.gz ALCDQWVTZBZOIL-UHFFFAOYSA-N 0 0 402.204 2.342 50 0 HEAARN COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc(F)c(F)c3)n2)cc1 ZINC000016954182 569268464 /nfs/dbraw/zinc/26/84/64/569268464.db2.gz LYZJMEDJIIPYPV-UHFFFAOYSA-N 0 0 414.368 2.421 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c([O-])[nH]c(=O)n(-c2ccccc2C)c1=O ZINC000016956692 569268483 /nfs/dbraw/zinc/26/84/83/569268483.db2.gz APARDVFKBJSVAF-FQEVSTJZSA-N 0 0 418.453 2.265 50 0 biogenic HEAARN COc1ccc(CNc2cnn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c(OC)c1OC ZINC000089930254 569268887 /nfs/dbraw/zinc/26/88/87/569268887.db2.gz OKCACOXBTCPUNZ-GJZGRUSLSA-N 0 0 418.494 2.157 50 0 HEAARN COc1ccccc1CNC(=O)CCc1c(C)nn(-c2nc(C)c(C)c(=O)[nH]2)c1C ZINC000016981058 569270335 /nfs/dbraw/zinc/27/03/35/569270335.db2.gz JVUMOKSPQOUVQI-UHFFFAOYSA-N 0 0 409.490 2.447 50 0 HEAARN Cc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Br)cc2)cc1 ZINC000002593079 569277914 /nfs/dbraw/zinc/27/79/14/569277914.db2.gz XYZMKIYCBIDWIB-UHFFFAOYSA-N 0 0 419.275 2.347 50 0 HEAARN CCN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(N2CCOC2=O)cc1 ZINC000170637262 569279583 /nfs/dbraw/zinc/27/95/83/569279583.db2.gz HRXNXEZUQNPZLI-MRXNPFEDSA-N 0 0 418.471 2.494 50 0 HEAARN Cc1cc(=O)oc2cc(OCc3ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc3)ccc12 ZINC000008888326 569284886 /nfs/dbraw/zinc/28/48/86/569284886.db2.gz IMLNWBYZIAQDGL-ZDUSSCGKSA-N 0 0 424.409 2.421 50 0 HEAARN COc1ccc(C=c2sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1 ZINC000252477023 569288508 /nfs/dbraw/zinc/28/85/08/569288508.db2.gz GWKVTIAJVRRICP-UHFFFAOYSA-N 0 0 411.870 2.312 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sccc3C(N)=O)CC2)cc1 ZINC000007599959 569289646 /nfs/dbraw/zinc/28/96/46/569289646.db2.gz PTZCUKXOIIUBRP-UHFFFAOYSA-N 0 0 407.517 2.195 50 0 HEAARN NS(=O)(=O)c1ccc(CCC(=O)NCc2ccccc2OC(F)(F)F)cc1 ZINC000027231893 569289689 /nfs/dbraw/zinc/28/96/89/569289689.db2.gz GVFIFYHMKKCAEG-UHFFFAOYSA-N 0 0 402.394 2.482 50 0 HEAARN COc1ccc(N2C(=O)N[C@H](CC(=O)N[C@@H](C)c3nc4ccccc4n3C)C2=O)cc1 ZINC000252510925 569291730 /nfs/dbraw/zinc/29/17/30/569291730.db2.gz ZRMGDJYDNXGHPF-SUMWQHHRSA-N 0 0 421.457 2.479 50 0 HEAARN CC(C)C[C@H](NC(=O)C[C@H]1NC(=O)N(Cc2ccco2)C1=O)c1nnc2ccccn21 ZINC000252536221 569292762 /nfs/dbraw/zinc/29/27/62/569292762.db2.gz HWWSZGIHGBBNGW-JKSUJKDBSA-N 0 0 424.461 2.241 50 0 HEAARN COc1ccc(CCN2C(=O)N[C@H](CCC(=O)Nc3ccc(OC)nc3)C2=O)cc1 ZINC000252537174 569293024 /nfs/dbraw/zinc/29/30/24/569293024.db2.gz KNRSNJFSVUEYEK-QGZVFWFLSA-N 0 0 412.446 2.185 50 0 HEAARN Cc1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)n1C1CC1 ZINC000007617880 569296090 /nfs/dbraw/zinc/29/60/90/569296090.db2.gz ZFXRADWAIVESES-INIZCTEOSA-N 0 0 406.533 2.234 50 0 HEAARN CCOC(=O)CCN(Cc1cccnc1)C(=O)Cn1c2ccccc2n(CC)c1=O ZINC000065856602 569299820 /nfs/dbraw/zinc/29/98/20/569299820.db2.gz MDMKOIRSIPRAES-UHFFFAOYSA-N 0 0 410.474 2.200 50 0 HEAARN O=C([C@H]1COc2ccccc2O1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 ZINC000007671657 569299933 /nfs/dbraw/zinc/29/99/33/569299933.db2.gz PPOHTANPNNYGMR-FOIQADDNSA-N 0 0 421.453 2.271 50 0 HEAARN COc1ccc(F)cc1C(=O)COC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O ZINC000007673330 569300263 /nfs/dbraw/zinc/30/02/63/569300263.db2.gz KXHFZPJIEFVDDW-UHFFFAOYSA-N 0 0 407.419 2.196 50 0 HEAARN CCCCn1c(N)c(N(C(=O)Cc2ccc(OC)cc2)C2CCCC2)c(=O)[nH]c1=O ZINC000007723807 569302926 /nfs/dbraw/zinc/30/29/26/569302926.db2.gz ZKEAEWYJLMCHIT-UHFFFAOYSA-N 0 0 414.506 2.446 50 0 HEAARN Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(C)c(F)c2)cc1 ZINC000007728621 569303743 /nfs/dbraw/zinc/30/37/43/569303743.db2.gz DNYJQAODQVSNOB-AWEZNQCLSA-N 0 0 408.451 2.291 50 0 HEAARN CCNC(=O)N1C[C@@H](C(=O)N2CCN(C(C)=O)CC2)CC[C@@H]1c1cccc(C)c1 ZINC000037546512 569305831 /nfs/dbraw/zinc/30/58/31/569305831.db2.gz ZHAHSWYKMPSPGS-VQTJNVASSA-N 0 0 400.523 2.168 50 0 HEAARN CCNC(=O)N1C[C@H](C(=O)N2CCN(C(C)=O)CC2)CC[C@H]1c1cccc(C)c1 ZINC000037546513 569305864 /nfs/dbraw/zinc/30/58/64/569305864.db2.gz ZHAHSWYKMPSPGS-UXHICEINSA-N 0 0 400.523 2.168 50 0 HEAARN O=C(NC1=NCCS1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000007781424 569309955 /nfs/dbraw/zinc/30/99/55/569309955.db2.gz DAOVVWUOZLPDKS-UHFFFAOYSA-N 0 0 407.561 2.185 50 0 HEAARN O=C(CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cccs1 ZINC000007785209 569310443 /nfs/dbraw/zinc/31/04/43/569310443.db2.gz FLEIMASHAKAAAC-UHFFFAOYSA-N 0 0 406.529 2.385 50 0 HEAARN CCNC(=O)[C@H](C)OC(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1 ZINC000007804327 569311788 /nfs/dbraw/zinc/31/17/88/569311788.db2.gz BYVQRHGDNNQQJA-HNNXBMFYSA-N 0 0 401.463 2.276 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000001691630 569356748 /nfs/dbraw/zinc/35/67/48/569356748.db2.gz PLBHSZGDDKCEHR-BNTSADKKSA-N 0 0 416.514 2.374 50 0 HEAARN CC[C@]1(N2CCN(C(=O)c3ccc(Cl)cc3OC)CC2)CCN(C(=O)NC)C1 ZINC000065292047 569364379 /nfs/dbraw/zinc/36/43/79/569364379.db2.gz JBMNCJMTFNXYTA-FQEVSTJZSA-N 0 0 408.930 2.300 50 0 HEAARN CC(C)(C)OC(=O)N1CCN([C@@H]2CCCN(C(=O)[C@H]3C[C@H]3c3ccco3)C2)C(=O)C1 ZINC000253369861 569364543 /nfs/dbraw/zinc/36/45/43/569364543.db2.gz IYHLEDPEGRDHMY-ZACQAIPSSA-N 0 0 417.506 2.453 50 0 HEAARN COc1cc([C@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)ccc1O ZINC000253404345 569365900 /nfs/dbraw/zinc/36/59/00/569365900.db2.gz HULYJUJNTOBRDH-HNNXBMFYSA-N 0 0 402.447 2.053 50 0 biogenic HEAARN COc1cc(CCC(=O)N2CCOC[C@@H]2c2nc[nH]n2)ccc1OCC(F)(F)F ZINC000253416773 569367321 /nfs/dbraw/zinc/36/73/21/569367321.db2.gz XKWMOJWAOMAKFV-CYBMUJFWSA-N 0 0 414.384 2.287 50 0 HEAARN Cn1cc([C@H]2[C@H](C(=O)NCc3cccc(Oc4ccccc4)c3)OCC(=O)N2C)cn1 ZINC000253420405 569367973 /nfs/dbraw/zinc/36/79/73/569367973.db2.gz IGSOVYACOPVHRX-FCHUYYIVSA-N 0 0 420.469 2.427 50 0 HEAARN CC(C)(C)C(=O)Nc1ccc(C(=O)Cn2nc(C(F)F)c(S(C)(=O)=O)n2)cc1 ZINC000253425012 569368121 /nfs/dbraw/zinc/36/81/21/569368121.db2.gz NRXCWYOOCPOQPK-UHFFFAOYSA-N 0 0 414.434 2.487 50 0 HEAARN CCN1CCc2c(sc(NC(=S)NC(=O)C=Cc3ccco3)c2C(N)=O)C1 ZINC000002316557 569373124 /nfs/dbraw/zinc/37/31/24/569373124.db2.gz JGCOIEATQSAWSR-AATRIKPKSA-N 0 0 404.517 2.344 50 0 HEAARN CC(C)(C)[C@H]1CCc2c(sc3ncn4nc(C(=O)NCCOCCO)nc4c23)C1 ZINC000002326636 569375470 /nfs/dbraw/zinc/37/54/70/569375470.db2.gz WNWKDEXIYOPNAS-LBPRGKRZSA-N 0 0 417.535 2.229 50 0 HEAARN Cn1c(NCCc2ccccc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C ZINC000002344695 569376596 /nfs/dbraw/zinc/37/65/96/569376596.db2.gz KGUDHNQIRUQFRK-UHFFFAOYSA-N 0 0 407.449 2.276 50 0 biogenic HEAARN COc1ccc(OC)c(N2C(=O)[C@H]3[C@H]4C=CC=NN4[C@@H](C(=O)C(C)(C)C)[C@H]3C2=O)c1 ZINC000253486885 569381729 /nfs/dbraw/zinc/38/17/29/569381729.db2.gz APZLAPIVUFZDQS-XFKAJCMBSA-N 0 0 411.458 2.033 50 0 HEAARN COCCNc1nc2c(c(=O)[nH]1)C[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)N2 ZINC000253537617 569382973 /nfs/dbraw/zinc/38/29/73/569382973.db2.gz WMTNEZNSSCCEBI-JTQLQIEISA-N 0 0 405.842 2.034 50 0 HEAARN Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)Nc1ccc2c(c1)nc(CO)n2C ZINC000252480199 569387512 /nfs/dbraw/zinc/38/75/12/569387512.db2.gz BXVFCPBXVKIISP-INIZCTEOSA-N 0 0 410.474 2.275 50 0 HEAARN CCCS(=O)(=O)N1CCN(Cc2nc3cc(C(=O)N(CC)CC)ccc3o2)CC1 ZINC000013350153 569389791 /nfs/dbraw/zinc/38/97/91/569389791.db2.gz LCRQGPKCFGDIKS-UHFFFAOYSA-N 0 0 422.551 2.167 50 0 HEAARN O=C([C@H]1[C@@H](c2ccc3c(c2)OCO3)NC(=O)N[C@@]1(O)c1cccs1)C(F)(F)F ZINC000027754365 569393079 /nfs/dbraw/zinc/39/30/79/569393079.db2.gz KEGGPBFDMJKGQM-XJKCOSOUSA-N 0 0 414.361 2.424 50 0 HEAARN CN(C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)C1CCOCC1 ZINC000055269731 569397459 /nfs/dbraw/zinc/39/74/59/569397459.db2.gz WSTQBVITPZRVLZ-QGZVFWFLSA-N 0 0 413.440 2.033 50 0 HEAARN COC(=O)c1c(C(=O)NCc2ccccc2)ncn1C[C@H](O)COc1ccccc1 ZINC000002447400 569401856 /nfs/dbraw/zinc/40/18/56/569401856.db2.gz MSBAVOSCDPTMNN-KRWDZBQOSA-N 0 0 409.442 2.040 50 0 HEAARN COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)NCc4ccco4)C3=O)c2c1 ZINC000012898003 569404791 /nfs/dbraw/zinc/40/47/91/569404791.db2.gz UFNOPLZLORKDMA-IBGZPJMESA-N 0 0 424.457 2.329 50 0 biogenic HEAARN CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000013039005 569407872 /nfs/dbraw/zinc/40/78/72/569407872.db2.gz NUGQKGPKWGIKGF-UHFFFAOYSA-N 0 0 421.485 2.317 50 0 HEAARN CC[C@@H](C)N(C(=O)COc1ccc2c(C)cc(=O)oc2c1)[C@@H]1CCS(=O)(=O)C1 ZINC000013039643 569407797 /nfs/dbraw/zinc/40/77/97/569407797.db2.gz PPQKEAKUVIIRTO-HUUCEWRRSA-N 0 0 407.488 2.294 50 0 HEAARN C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000013040305 569407941 /nfs/dbraw/zinc/40/79/41/569407941.db2.gz FLKSSNCGXCXZMH-MAUKXSAKSA-N 0 0 413.971 2.341 50 0 HEAARN CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1 ZINC000013069390 569408495 /nfs/dbraw/zinc/40/84/95/569408495.db2.gz FBGYUSBAIBFDLN-UHFFFAOYSA-N 0 0 400.479 2.362 50 0 HEAARN CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC)cc3)CC2=O)cc1 ZINC000013095305 569408839 /nfs/dbraw/zinc/40/88/39/569408839.db2.gz HCMWGPMHUWTNIV-HNNXBMFYSA-N 0 0 401.488 2.149 50 0 HEAARN Cc1oc(NC(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c2c1c(C)n[nH]c2=O ZINC000013109921 569409241 /nfs/dbraw/zinc/40/92/41/569409241.db2.gz FEQDJPBKTIOMLW-FUNVUKJBSA-N 0 0 401.419 2.010 50 0 HEAARN COc1cc2s/c(=N/C(=O)c3cccc(S(C)(=O)=O)c3)n(C)c2cc1OC ZINC000013286789 569410486 /nfs/dbraw/zinc/41/04/86/569410486.db2.gz KORJSDSOQPRXMX-VHEBQXMUSA-N 0 0 406.485 2.402 50 0 HEAARN COCCn1c(=O)[nH]c2cc(C(=O)N3CC=C(c4ccccc4)CC3)ccc2c1=O ZINC000013362733 569412002 /nfs/dbraw/zinc/41/20/02/569412002.db2.gz MWHKRRUTUBRLCG-UHFFFAOYSA-N 0 0 405.454 2.266 50 0 HEAARN CCc1cccc(O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(C)=O)c1 ZINC000013369741 569412652 /nfs/dbraw/zinc/41/26/52/569412652.db2.gz AOXLQHNMFWGYAA-YTAOHXRWSA-N 0 0 413.470 2.333 50 0 HEAARN CCN(CCOc1ccc(Br)cc1)C(=O)c1ccc(=O)n(CCOC)n1 ZINC000078878569 569421255 /nfs/dbraw/zinc/42/12/55/569421255.db2.gz MXQCZQJPHNRNHU-UHFFFAOYSA-N 0 0 424.295 2.193 50 0 HEAARN O=C(Nc1ccc([S@@](=O)C(F)(F)F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000079019401 569424259 /nfs/dbraw/zinc/42/42/59/569424259.db2.gz ASTOCHPWFFPCDK-SUMNFNSASA-N 0 0 419.425 2.169 50 0 HEAARN CCCCc1nc2cc(NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)ccc2[nH]1 ZINC000079047636 569425366 /nfs/dbraw/zinc/42/53/66/569425366.db2.gz CLPWQIKQBJMCGU-UHFFFAOYSA-N 0 0 408.505 2.354 50 0 HEAARN O=C(NC[C@@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cccc(N2CCNC2=O)c1 ZINC000079059896 569426168 /nfs/dbraw/zinc/42/61/68/569426168.db2.gz ICVAMPDPAIWYEL-SFHVURJKSA-N 0 0 421.501 2.429 50 0 HEAARN CC(C)n1ncc2cc(S(=O)(=O)N3CSC[C@H]3C(=O)N(C)C3CC3)ccc21 ZINC000079111060 569428151 /nfs/dbraw/zinc/42/81/51/569428151.db2.gz CKKUAMBMUBRHJZ-KRWDZBQOSA-N 0 0 408.549 2.302 50 0 HEAARN CC(=O)c1ccc(Cl)c(NC(=O)NCCN2CCN(c3ncccn3)CC2)c1 ZINC000079111790 569428245 /nfs/dbraw/zinc/42/82/45/569428245.db2.gz PGLXGNJPPVSSKG-UHFFFAOYSA-N 0 0 402.886 2.276 50 0 HEAARN CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OCC(N)=O)cc1 ZINC000079190616 569429198 /nfs/dbraw/zinc/42/91/98/569429198.db2.gz ZQWZZZWAKCZION-PXNSSMCTSA-N 0 0 409.394 2.113 50 0 biogenic HEAARN COc1ccc(C2(CNC(=O)CN3C(=O)CC4(CCCC4)C3=O)CCOCC2)cc1 ZINC000079193723 569429488 /nfs/dbraw/zinc/42/94/88/569429488.db2.gz GSLNBNDZGCZBEB-UHFFFAOYSA-N 0 0 414.502 2.179 50 0 biogenic HEAARN O=C(CCc1ncc(-c2ccccc2)o1)NCCn1c(=O)c(=O)[nH]c2ccccc21 ZINC000079490776 569432428 /nfs/dbraw/zinc/43/24/28/569432428.db2.gz WEUGDLXUTWRORE-UHFFFAOYSA-N 0 0 404.426 2.094 50 0 HEAARN COc1ccc(S(=O)(=O)CCc2noc(C(=O)N[C@@H](C)Cc3ccco3)n2)cc1 ZINC000065117660 571047204 /nfs/dbraw/zinc/04/72/04/571047204.db2.gz KXPKFRWWFJPDDS-ZDUSSCGKSA-N 0 0 419.459 2.049 50 0 HEAARN CCn1c(=O)c2ccccc2n(Cc2nc(-c3cc(OC)cc(OC)c3)no2)c1=O ZINC000038652704 571052524 /nfs/dbraw/zinc/05/25/24/571052524.db2.gz WSSWWCCPGLEPDZ-UHFFFAOYSA-N 0 0 408.414 2.299 50 0 HEAARN COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1S(=O)(=O)NCc1ccccc1 ZINC000008476211 571053203 /nfs/dbraw/zinc/05/32/03/571053203.db2.gz PWQNELALFYIZTL-KRWDZBQOSA-N 0 0 404.488 2.083 50 0 HEAARN CCCNC(=O)CN1C(=O)NC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1=O ZINC000008473821 571053371 /nfs/dbraw/zinc/05/33/71/571053371.db2.gz CBYPOBWXQMDHFF-UHFFFAOYSA-N 0 0 411.458 2.025 50 0 HEAARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(C)cc2)C1=O ZINC000008480751 571053716 /nfs/dbraw/zinc/05/37/16/571053716.db2.gz BMUORZKZPIIAFH-QHCPKHFHSA-N 0 0 422.485 2.249 50 0 HEAARN Cc1cc(NC(=O)C(=O)NCCc2csc3nc(-c4ccccc4F)nn23)no1 ZINC000038668956 571054689 /nfs/dbraw/zinc/05/46/89/571054689.db2.gz OMISVKSKBOWTBS-UHFFFAOYSA-N 0 0 414.422 2.191 50 0 HEAARN COc1ccccc1-n1ccn(CC(=O)N[C@H](C)CCc2ccccc2)c(=O)c1=O ZINC000067256370 571056135 /nfs/dbraw/zinc/05/61/35/571056135.db2.gz RKJSHAGMFDQTJE-QGZVFWFLSA-N 0 0 407.470 2.145 50 0 HEAARN COCc1cc(=O)n(CC(=O)Nc2cccc(Br)c2)c(N2CCCC2)n1 ZINC000067256955 571056507 /nfs/dbraw/zinc/05/65/07/571056507.db2.gz IHTLWRLJFULLGU-UHFFFAOYSA-N 0 0 421.295 2.391 50 0 HEAARN CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NC[C@H]4CCCO4)ccn3n2)cc1 ZINC000067261254 571059925 /nfs/dbraw/zinc/05/99/25/571059925.db2.gz DOGDDSNPMUYXQZ-GOSISDBHSA-N 0 0 410.474 2.247 50 0 HEAARN O=C(c1ccco1)N1CCN(C(=O)c2n[nH]nc2Nc2cccc(Cl)c2)CC1 ZINC000067284719 571063604 /nfs/dbraw/zinc/06/36/04/571063604.db2.gz WQZHOFUMUQAYDB-UHFFFAOYSA-N 0 0 400.826 2.393 50 0 HEAARN Cc1nc(-c2ccccc2)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1CCO ZINC000067300368 571073727 /nfs/dbraw/zinc/07/37/27/571073727.db2.gz MTRNQBAIYIIRDF-UHFFFAOYSA-N 0 0 413.424 2.348 50 0 HEAARN O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)CC1 ZINC000038729514 571074641 /nfs/dbraw/zinc/07/46/41/571074641.db2.gz MHYPFHWOLJEEMK-PMACEKPBSA-N 0 0 419.460 2.495 50 0 HEAARN COc1ccc(CNC(=O)Cn2cnc3nc(N4CCCCC4)sc3c2=O)cc1 ZINC000067317034 571075763 /nfs/dbraw/zinc/07/57/63/571075763.db2.gz GMLYJILUOSPKRY-UHFFFAOYSA-N 0 0 413.503 2.168 50 0 HEAARN O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)N1CCc2ccccc21 ZINC000067318828 571076248 /nfs/dbraw/zinc/07/62/48/571076248.db2.gz BJKPTZZVEJGDSW-UHFFFAOYSA-N 0 0 417.465 2.063 50 0 HEAARN COc1ccccc1N1CCN(C(=O)c2snc(C(=O)NCC(C)C)c2N)CC1 ZINC000067334973 571079519 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Cc1ccc(C)c(N2CCN(C(=O)CCn3c4ccccc4n(C)c(=O)c3=O)CC2)c1 ZINC000033272349 132783223 /nfs/dbraw/zinc/78/32/23/132783223.db2.gz DLLVBUWWYBAUHN-UHFFFAOYSA-N 0 0 420.513 2.056 50 0 HEAARN CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCC4(CC3)OCCO4)nc2N)cc1 ZINC000033301968 132785783 /nfs/dbraw/zinc/78/57/83/132785783.db2.gz GZZSOGSJTRVZJF-UHFFFAOYSA-N 0 0 418.519 2.358 50 0 biogenic HEAARN Cc1csc(-c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c(C)n2C)n1 ZINC000035454815 132802035 /nfs/dbraw/zinc/80/20/35/132802035.db2.gz YHRLLHJWVKQBLR-UHFFFAOYSA-N 0 0 418.548 2.066 50 0 HEAARN CC(=O)c1ccccc1OCCSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C ZINC000032776445 518476529 /nfs/dbraw/zinc/47/65/29/518476529.db2.gz KIWNMYIRXOCDHI-AWEZNQCLSA-N 0 0 409.533 2.166 50 0 HEAARN CC(C)C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1)C(=O)N(C)C ZINC000032931680 519389859 /nfs/dbraw/zinc/38/98/59/519389859.db2.gz SWNFAVKNZLDNOY-BBRMVZONSA-N 0 0 424.339 2.421 50 0 HEAARN CC(C)Cn1c(SC[C@H](O)COc2ccc(F)cc2)nnc1N1CCOCC1 ZINC000032751113 519489827 /nfs/dbraw/zinc/48/98/27/519489827.db2.gz SIYKZWLEENMMOZ-MRXNPFEDSA-N 0 0 410.515 2.442 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccccc3F)cc2C[C@H]1C ZINC000020529420 519639602 /nfs/dbraw/zinc/63/96/02/519639602.db2.gz RKCCXQDRQXHIBG-CYBMUJFWSA-N 0 0 419.478 2.430 50 0 HEAARN CC(=O)Nc1ccc(CNC(=O)[C@@H](C)NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000032901160 519716932 /nfs/dbraw/zinc/71/69/32/519716932.db2.gz WMVRTOLHNPUHET-GFCCVEGCSA-N 0 0 409.895 2.282 50 0 HEAARN CC(C)CN(Cc1nc(-c2ccco2)no1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000043753989 519718782 /nfs/dbraw/zinc/71/87/82/519718782.db2.gz DMWSNQUEGMJGFM-UHFFFAOYSA-N 0 0 402.455 2.080 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)[C@H](C)NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c1 ZINC000032071761 519743856 /nfs/dbraw/zinc/74/38/56/519743856.db2.gz NNWYTVYNSDCMPE-GOEBONIOSA-N 0 0 408.458 2.141 50 0 HEAARN CCCNC(=O)CSc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O ZINC000032947237 519881688 /nfs/dbraw/zinc/88/16/88/519881688.db2.gz BSWFRNYSBMUFAC-SNVBAGLBSA-N 0 0 414.325 2.158 50 0 HEAARN CCN(C(=O)Cc1cc(OC)c(OC)cc1Br)[C@@H]1CCS(=O)(=O)C1 ZINC000032740761 519929230 /nfs/dbraw/zinc/92/92/30/519929230.db2.gz OMHBZPQGJJBJHK-GFCCVEGCSA-N 0 0 420.325 2.044 50 0 HEAARN CCCOc1ccc(C(=O)CCC(=O)NCc2cccc(NS(N)(=O)=O)c2)cc1 ZINC000032754030 520333701 /nfs/dbraw/zinc/33/37/01/520333701.db2.gz PVRCMWWHCNOCBF-UHFFFAOYSA-N 0 0 419.503 2.370 50 0 HEAARN CCN(CC(F)(F)F)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000032809939 520419543 /nfs/dbraw/zinc/41/95/43/520419543.db2.gz NFXCSVRPSQSHIG-UHFFFAOYSA-N 0 0 414.833 2.385 50 0 HEAARN CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OC(=O)c1ccccc1 ZINC000044168579 520457013 /nfs/dbraw/zinc/45/70/13/520457013.db2.gz UQKSBSDJBOGBHB-UQXDBHSJSA-N 0 0 400.427 2.449 50 0 HEAARN CCOC(=O)C1C(Cn2cnc3cc(F)ccc3c2=O)=NC(=O)N[C@H]1c1ccccc1 ZINC000032829538 520527668 /nfs/dbraw/zinc/52/76/68/520527668.db2.gz VECWJZHTUHNTMD-IBGZPJMESA-N 0 0 422.416 2.407 50 0 HEAARN CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NCc1cccnc1)C(=O)CS2 ZINC000045960760 520557936 /nfs/dbraw/zinc/55/79/36/520557936.db2.gz IOXILHLZKRXJMG-UHFFFAOYSA-N 0 0 412.515 2.319 50 0 HEAARN CCOC(=O)COc1ccc([C@H](C)NS(=O)(=O)N2CCC(C)CC2)cc1OC ZINC000032916607 520805866 /nfs/dbraw/zinc/80/58/66/520805866.db2.gz IKKIWGZENQUZFR-HNNXBMFYSA-N 0 0 414.524 2.264 50 0 HEAARN CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cn1 ZINC000044881836 520898870 /nfs/dbraw/zinc/89/88/70/520898870.db2.gz QYXNXFVBWGAVMU-UHFFFAOYSA-N 0 0 415.515 2.116 50 0 HEAARN CCOC(=O)N1CCN(C(=O)c2cc(OC)c(Br)c(OC)c2)CC1 ZINC000032780776 520949710 /nfs/dbraw/zinc/94/97/10/520949710.db2.gz HGIDUTZVBCIYFD-UHFFFAOYSA-N 0 0 401.257 2.381 50 0 HEAARN CCOC(=O)N1CCN([C@@H]2CCCN(C(=O)CSc3nc(C)cs3)C2)CC1 ZINC000020601589 520959738 /nfs/dbraw/zinc/95/97/38/520959738.db2.gz ISCKXNBACXKPQB-OAHLLOKOSA-N 0 0 412.581 2.309 50 0 HEAARN CCOC(=O)c1c(C)c(C)sc1NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O ZINC000032809601 521392383 /nfs/dbraw/zinc/39/23/83/521392383.db2.gz IIYWIRYEQOGRCB-UHFFFAOYSA-N 0 0 401.444 2.184 50 0 HEAARN CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C)cc3)[C@@H](C)C2)cn1C ZINC000020467525 521447489 /nfs/dbraw/zinc/44/74/89/521447489.db2.gz ZHUARAWBOPPVKV-INIZCTEOSA-N 0 0 405.520 2.410 50 0 HEAARN CCOC(=O)c1ccc(S(=O)(=O)N(CC(=O)OC)C(C)C)c(Br)c1 ZINC000032927462 521525156 /nfs/dbraw/zinc/52/51/56/521525156.db2.gz ITTKMWUBPVEOLN-UHFFFAOYSA-N 0 0 422.297 2.198 50 0 HEAARN CCc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(S(C)(=O)=O)cc1 ZINC000032856106 521866533 /nfs/dbraw/zinc/86/65/33/521866533.db2.gz IMXLWDVZOXUGNJ-UHFFFAOYSA-N 0 0 403.504 2.162 50 0 HEAARN CN(C)S(=O)(=O)c1ccccc1CNC(=O)[C@H]1CCO[C@H](c2ccccc2)O1 ZINC000390832784 522001361 /nfs/dbraw/zinc/00/13/61/522001361.db2.gz PQTBWEXHOPUGRK-XLIONFOSSA-N 0 0 404.488 2.057 50 0 HEAARN COC(=O)c1ccc(N2CCCC2)c(NC(=O)N2CCN(c3cnccn3)CC2)c1 ZINC000043978210 522077454 /nfs/dbraw/zinc/07/74/54/522077454.db2.gz ZZFQJCAHRGOBDV-UHFFFAOYSA-N 0 0 410.478 2.218 50 0 HEAARN CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000031594258 522141868 /nfs/dbraw/zinc/14/18/68/522141868.db2.gz XEGOFMIMWURYSV-UHFFFAOYSA-N 0 0 405.495 2.475 50 0 HEAARN COC(=O)c1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1 ZINC000032771401 522149950 /nfs/dbraw/zinc/14/99/50/522149950.db2.gz GEBNRFVKBKWUNP-UHFFFAOYSA-N 0 0 416.499 2.318 50 0 HEAARN COc1cc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc(Cl)c1OCC(N)=O ZINC000032879118 522152410 /nfs/dbraw/zinc/15/24/10/522152410.db2.gz SAPBBSOSNKXHNB-UHFFFAOYSA-N 0 0 420.805 2.396 50 0 HEAARN CC[C@@H](C)NC(=O)CSc1n[nH]c(=O)c2cc(-c3ccc(OC)c(OC)c3)nn21 ZINC000045925792 522170602 /nfs/dbraw/zinc/17/06/02/522170602.db2.gz MYFWLMJWARAQSN-LLVKDONJSA-N 0 0 417.491 2.109 50 0 HEAARN COc1cc(CNC(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)ccn1 ZINC000032795328 522422291 /nfs/dbraw/zinc/42/22/91/522422291.db2.gz BSYGMTLHJBVHGF-UHFFFAOYSA-N 0 0 418.519 2.264 50 0 HEAARN CC[C@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C(=O)Nc1cc(C)on1 ZINC000032837685 522831006 /nfs/dbraw/zinc/83/10/06/522831006.db2.gz OUHPXZHTVGPGKH-HNNXBMFYSA-N 0 0 407.448 2.097 50 0 HEAARN COC(=O)CNC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(Br)ccc1F ZINC000040287210 523196375 /nfs/dbraw/zinc/19/63/75/523196375.db2.gz YLUULEPDPDFBBH-OAHLLOKOSA-N 0 0 411.231 2.141 50 0 HEAARN COc1ccc(-n2nnc3c2ncn(Cc2nc(-c4ccc(F)cc4)no2)c3=O)cc1 ZINC000045971123 523356494 /nfs/dbraw/zinc/35/64/94/523356494.db2.gz PODDUVJIIJGGJB-UHFFFAOYSA-N 0 0 419.376 2.223 50 0 HEAARN COCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl ZINC000041157678 523360141 /nfs/dbraw/zinc/36/01/41/523360141.db2.gz ACKRFWQHUQAQFF-HNNXBMFYSA-N 0 0 422.938 2.346 50 0 HEAARN CN(Cc1ccccc1N1CCOCC1)C(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1 ZINC000042721024 523376695 /nfs/dbraw/zinc/37/66/95/523376695.db2.gz SMQXKUHLCVYLTG-HXUWFJFHSA-N 0 0 414.550 2.409 50 0 HEAARN COCCN(C)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O ZINC000299755320 523564239 /nfs/dbraw/zinc/56/42/39/523564239.db2.gz HJKRRLVWSPWABU-QHCPKHFHSA-N 0 0 409.486 2.082 50 0 HEAARN COc1ccc(C(=O)N2CCN3CCCC[C@H]3C2)cc1S(=O)(=O)NC1CCCC1 ZINC000032824267 523653653 /nfs/dbraw/zinc/65/36/53/523653653.db2.gz VEHXNKRZTODFNP-SFHVURJKSA-N 0 0 421.563 2.226 50 0 HEAARN COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN([C@H](C(N)=O)c2ccccc2)CC1 ZINC000032815210 523654084 /nfs/dbraw/zinc/65/40/84/523654084.db2.gz OYIDBUHVUUHJOZ-RBUKOAKNSA-N 0 0 401.894 2.398 50 0 HEAARN CN1C(=O)c2ccc(C(=O)N3CCC[C@@H](c4nnc5n4CCCCC5)C3)cc2C1=O ZINC000032760610 523732782 /nfs/dbraw/zinc/73/27/82/523732782.db2.gz RLGVUUXIQOUIQJ-OAHLLOKOSA-N 0 0 407.474 2.250 50 0 HEAARN COc1ccc(C2=NC3(CCN(C(=O)c4ccc(OC)cc4OC)CC3)NC2=O)cc1 ZINC000020556579 523873111 /nfs/dbraw/zinc/87/31/11/523873111.db2.gz WXAWJADYMPGXLV-UHFFFAOYSA-N 0 0 423.469 2.264 50 0 HEAARN CN1CCN(C(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 ZINC000032432511 523882471 /nfs/dbraw/zinc/88/24/71/523882471.db2.gz AEFNXVCSJVELRL-KRWDZBQOSA-N 0 0 406.486 2.066 50 0 HEAARN COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CS(=O)(=O)CCCc1ccccc1 ZINC000042892592 523996250 /nfs/dbraw/zinc/99/62/50/523996250.db2.gz LIBBRUFVNIRSCX-HXUWFJFHSA-N 0 0 415.511 2.161 50 0 HEAARN CN(C)C(=O)[C@H]1CN(C(=O)CCNC(=O)c2ccc(Cl)cc2)c2ccccc2O1 ZINC000032810492 524017631 /nfs/dbraw/zinc/01/76/31/524017631.db2.gz HIASLODSAIINHL-GOSISDBHSA-N 0 0 415.877 2.342 50 0 HEAARN CNC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)C1 ZINC000032944120 524115306 /nfs/dbraw/zinc/11/53/06/524115306.db2.gz UZJCHSVWLNCMRW-FEAKQIBJSA-N 0 0 407.467 2.439 50 0 HEAARN Cc1ccc(C)c(N(CC(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)c1 ZINC000000894134 524117895 /nfs/dbraw/zinc/11/78/95/524117895.db2.gz SIBUWXJWIFSBGR-UHFFFAOYSA-N 0 0 401.532 2.418 50 0 HEAARN COc1ccc(N2C(=O)C(=O)N(CCS(=O)(=O)c3cc(C)ccc3C)C2=O)cc1 ZINC000032865430 524386151 /nfs/dbraw/zinc/38/61/51/524386151.db2.gz HYBDHVUCQZZYBP-UHFFFAOYSA-N 0 0 416.455 2.081 50 0 HEAARN Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cn2)n1 ZINC000032912300 524484525 /nfs/dbraw/zinc/48/45/25/524484525.db2.gz YGALRBSCOKRRRK-UHFFFAOYSA-N 0 0 408.414 2.086 50 0 HEAARN C[C@@H](CC[S@](C)=O)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1 ZINC000079095861 524521282 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/nfs/dbraw/zinc/18/62/81/557186281.db2.gz KRBVOKHWNAEOPU-IBGZPJMESA-N 0 0 412.515 2.383 50 0 HEAARN COc1ccc(-n2c3c(cc(C(=O)N4CCOCC4)c2=O)C(=O)CC(C)(C)C3)cc1 ZINC000001147143 557208507 /nfs/dbraw/zinc/20/85/07/557208507.db2.gz ZFGXCJTWLWCHPN-UHFFFAOYSA-N 0 0 410.470 2.474 50 0 HEAARN Cc1c(NC(=O)CSc2nnnn2-c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000001165768 557220520 /nfs/dbraw/zinc/22/05/20/557220520.db2.gz SCCXMPNAUDOJRX-UHFFFAOYSA-N 0 0 421.486 2.191 50 0 HEAARN COC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2Cc2ccco2)cc1 ZINC000001442149 557264797 /nfs/dbraw/zinc/26/47/97/557264797.db2.gz VQVZONJYTDVLJP-VXPUYCOJSA-N 0 0 400.412 2.357 50 0 HEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000001458674 557268087 /nfs/dbraw/zinc/26/80/87/557268087.db2.gz HVESMRVSHBWITQ-XGHXRCDJSA-N 0 0 424.478 2.318 50 0 HEAARN COC(=O)[C@@](NC(=O)COc1ccccc1)(Nc1nc(C)cs1)C(F)(F)F ZINC000002050286 557300618 /nfs/dbraw/zinc/30/06/18/557300618.db2.gz AWAFOYFVBURKGN-OAHLLOKOSA-N 0 0 403.382 2.490 50 0 HEAARN COC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O ZINC000002064970 557305595 /nfs/dbraw/zinc/30/55/95/557305595.db2.gz MUJXBHCOJKSBHR-UHFFFAOYSA-N 0 0 406.460 2.195 50 0 HEAARN CCOC(=O)CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 ZINC000002508611 557353777 /nfs/dbraw/zinc/35/37/77/557353777.db2.gz XQJBRTURUJZSCK-UHFFFAOYSA-N 0 0 411.487 2.409 50 0 HEAARN Cc1ccccc1C(=O)N1CCc2nc(N3CCN(C)CC3)nc(N3CCCC3)c2C1 ZINC000034676697 557363910 /nfs/dbraw/zinc/36/39/10/557363910.db2.gz BCEXIUYKALBIIO-UHFFFAOYSA-N 0 0 420.561 2.336 50 0 HEAARN COCCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccccc2OC)c1=O ZINC000034692991 557373925 /nfs/dbraw/zinc/37/39/25/557373925.db2.gz VYAOAIVRJKWMHG-UHFFFAOYSA-N 0 0 424.432 2.191 50 0 HEAARN CCOC(=O)Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1cccc(F)c1 ZINC000034693528 557376137 /nfs/dbraw/zinc/37/61/37/557376137.db2.gz XHJJRXAYPGMQFJ-UHFFFAOYSA-N 0 0 422.416 2.099 50 0 HEAARN CC[C@H](C)NC(=O)c1coc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000034684346 557387375 /nfs/dbraw/zinc/38/73/75/557387375.db2.gz NZCXJRZSMTYFFH-HNNXBMFYSA-N 0 0 400.479 2.249 50 0 HEAARN O=C(CSc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1)N1CCCCC1 ZINC000002872354 557415487 /nfs/dbraw/zinc/41/54/87/557415487.db2.gz BSZHAULPOXICOX-UHFFFAOYSA-N 0 0 423.545 2.204 50 0 HEAARN COCCSc1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1 ZINC000002877771 557418075 /nfs/dbraw/zinc/41/80/75/557418075.db2.gz ANASBTODQABXGO-UHFFFAOYSA-N 0 0 401.535 2.220 50 0 HEAARN COCCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O ZINC000002988227 557437298 /nfs/dbraw/zinc/43/72/98/557437298.db2.gz AZQCGXDFGOPUKB-UHFFFAOYSA-N 0 0 402.822 2.278 50 0 HEAARN O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 ZINC000010546808 557439374 /nfs/dbraw/zinc/43/93/74/557439374.db2.gz WMQGTWCXDMLCMI-HNNXBMFYSA-N 0 0 417.469 2.362 50 0 HEAARN COc1ccccc1CN1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)CC1=O ZINC000034917320 557483106 /nfs/dbraw/zinc/48/31/06/557483106.db2.gz CFLOTHKLIYAAID-GOSISDBHSA-N 0 0 412.486 2.420 50 0 HEAARN O=C(CCS(=O)(=O)c1cccc2nsnc21)Nc1ccc2c(c1)OCCO2 ZINC000003665196 557497531 /nfs/dbraw/zinc/49/75/31/557497531.db2.gz WULQFJNDOHYFBV-UHFFFAOYSA-N 0 0 405.457 2.265 50 0 HEAARN O=C(COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000004045528 557507435 /nfs/dbraw/zinc/50/74/35/557507435.db2.gz OQZZFQSQHKZUOY-OAHLLOKOSA-N 0 0 413.451 2.142 50 0 biogenic HEAARN CC(C)(C)c1ccc(NC(=O)N2CCCN(CC(=O)N3CCOCC3)CC2)cc1 ZINC000004325044 557541926 /nfs/dbraw/zinc/54/19/26/557541926.db2.gz KELHDDYFBSVERH-UHFFFAOYSA-N 0 0 402.539 2.383 50 0 HEAARN CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)COC)CC1 ZINC000004488415 557559237 /nfs/dbraw/zinc/55/92/37/557559237.db2.gz CYPOOIXZNOIRSZ-CYBMUJFWSA-N 0 0 418.943 2.291 50 0 HEAARN O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(C(=O)c2ccco2)CC1 ZINC000004520242 557563130 /nfs/dbraw/zinc/56/31/30/557563130.db2.gz OPJBZHTZXHTAPA-UHFFFAOYSA-N 0 0 411.458 2.243 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccn3)c(=O)n2[C@H]1c1ccccc1 ZINC000004619067 557573338 /nfs/dbraw/zinc/57/33/38/557573338.db2.gz ISJRCLNJWNXODJ-UMEYKSNOSA-N 0 0 405.479 2.193 50 0 HEAARN CC(C)CCN1C(=O)c2ccc(C(=O)NN3C(=O)c4ccccc4C3=O)cc2C1=O ZINC000004649192 557575403 /nfs/dbraw/zinc/57/54/03/557575403.db2.gz QROUZGGJLNCWFH-UHFFFAOYSA-N 0 0 405.410 2.270 50 0 HEAARN COc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1 ZINC000004743612 557591513 /nfs/dbraw/zinc/59/15/13/557591513.db2.gz FDDPEUHHOLZNLR-UHFFFAOYSA-N 0 0 414.458 2.076 50 0 HEAARN CS(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)c1ccc(OCc2ccccc2)cc1 ZINC000004807956 557599301 /nfs/dbraw/zinc/59/93/01/557599301.db2.gz IZYVMCHOQLYFAC-FQEVSTJZSA-N 0 0 418.515 2.327 50 0 HEAARN Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NC[C@H]1CCCO1 ZINC000004820627 557602724 /nfs/dbraw/zinc/60/27/24/557602724.db2.gz TUDGEJZIBYSCMT-QGZVFWFLSA-N 0 0 410.536 2.280 50 0 HEAARN CCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C ZINC000004957413 557617406 /nfs/dbraw/zinc/61/74/06/557617406.db2.gz LDYRNKSIXRODIK-CQSZACIVSA-N 0 0 418.519 2.064 50 0 HEAARN COc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1C(=O)N1CCOCC1 ZINC000004999265 557623387 /nfs/dbraw/zinc/62/33/87/557623387.db2.gz RQKVDLBRSRRGJL-UHFFFAOYSA-N 0 0 412.414 2.247 50 0 HEAARN COP(=O)(OC)O[C@]1([C@@]2(O)C(=O)Nc3ccccc32)C(=O)Nc2ccccc21 ZINC000005102815 557636363 /nfs/dbraw/zinc/63/63/63/557636363.db2.gz YWQSGOXQGUYRGX-ROUUACIJSA-N 0 0 404.315 2.091 50 0 HEAARN CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@]([NH3+])(CO)C(=O)[O-] ZINC000005782527 557674165 /nfs/dbraw/zinc/67/41/65/557674165.db2.gz ZZIKIHCNFWXKDY-GNTQXERDSA-N 0 0 401.544 2.309 50 0 biogenic,in-vivo HEAARN COc1ccc(CCNC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1OC ZINC000005815373 557676013 /nfs/dbraw/zinc/67/60/13/557676013.db2.gz YMYRFGHVYMDLRP-UHFFFAOYSA-N 0 0 406.504 2.137 50 0 HEAARN CC1CCC(N(C)C(=O)COC(=O)c2sccc2S(=O)(=O)NC2CC2)CC1 ZINC000010566715 557681335 /nfs/dbraw/zinc/68/13/35/557681335.db2.gz XDPJSUPPABXNFE-UHFFFAOYSA-N 0 0 414.549 2.383 50 0 HEAARN COc1ccc(I)cc1S(=O)(=O)NCc1ccccn1 ZINC000006497231 557705360 /nfs/dbraw/zinc/70/53/60/557705360.db2.gz OZKBJVBTEQTNII-UHFFFAOYSA-N 0 0 404.229 2.173 50 0 HEAARN CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)N3CCCC3)cc2)CC1 ZINC000006701958 557716159 /nfs/dbraw/zinc/71/61/59/557716159.db2.gz LNFWPRALVSKKDF-UHFFFAOYSA-N 0 0 409.508 2.278 50 0 HEAARN CCn1cc(C(=O)N[C@@H](C)C(=O)NCCC(C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000006759434 557719647 /nfs/dbraw/zinc/71/96/47/557719647.db2.gz POZSEFGJGSWJFU-ZDUSSCGKSA-N 0 0 401.463 2.031 50 0 HEAARN COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)Nc2ccccc2OC)cc1 ZINC000006793628 557721515 /nfs/dbraw/zinc/72/15/15/557721515.db2.gz XKFQOHCTCVUCQT-KRWDZBQOSA-N 0 0 412.446 2.065 50 0 HEAARN CCN(CC)C(=O)Cn1c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2oc1=O ZINC000006805090 557722372 /nfs/dbraw/zinc/72/23/72/557722372.db2.gz UKYZSJUWGAYIBC-GASCZTMLSA-N 0 0 423.535 2.130 50 0 HEAARN Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)no2)nn1CC(=O)N1CCOCC1 ZINC000006872720 557727941 /nfs/dbraw/zinc/72/79/41/557727941.db2.gz KQQKLJVVGVNIMH-UHFFFAOYSA-N 0 0 413.409 2.097 50 0 HEAARN COc1cc(/C=c2/sc3nc(-c4cccs4)nn3c2=O)cc(OC)c1OC ZINC000002695894 557741525 /nfs/dbraw/zinc/74/15/25/557741525.db2.gz FKIKSGNNCCTFHC-NTEUORMPSA-N 0 0 401.469 2.453 50 0 HEAARN CCOC(=O)COc1cccc2c1ccn(CC(=O)NCc1ccc(F)cc1)c2=O ZINC000002712245 557745532 /nfs/dbraw/zinc/74/55/32/557745532.db2.gz BPOGOQXHEUCRFB-UHFFFAOYSA-N 0 0 412.417 2.399 50 0 HEAARN Nc1nc(SCC(=O)Nc2ccccc2F)[nH]c(=O)c1NC(=O)c1ccco1 ZINC000002712503 557746343 /nfs/dbraw/zinc/74/63/43/557746343.db2.gz LZPVTWXZSVHTMO-UHFFFAOYSA-N 0 0 403.395 2.067 50 0 HEAARN COc1ccc(C(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000007990331 557769223 /nfs/dbraw/zinc/76/92/23/557769223.db2.gz JEJWKROGGTURQM-UHFFFAOYSA-N 0 0 408.520 2.336 50 0 HEAARN O=S(=O)(NCc1nnnn1-c1cccc(F)c1)c1ccccc1C(F)(F)F ZINC000010594590 557771533 /nfs/dbraw/zinc/77/15/33/557771533.db2.gz SJZFZMDWDOJXFB-UHFFFAOYSA-N 0 0 401.345 2.299 50 0 HEAARN COc1cccc(-n2c(=O)[nH]cc(C(=O)Nc3cc(Cl)ccc3OC)c2=O)c1 ZINC000002973286 557775540 /nfs/dbraw/zinc/77/55/40/557775540.db2.gz JVYMKXLYAFRXSB-UHFFFAOYSA-N 0 0 401.806 2.449 50 0 HEAARN O=C(Nc1ccccc1F)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000003007736 557781432 /nfs/dbraw/zinc/78/14/32/557781432.db2.gz IVNJDTKGMOQAHH-UHFFFAOYSA-N 0 0 409.417 2.461 50 0 HEAARN CCOC(=O)c1cnn(-c2ncnc3sc4c(c32)CCN(C(=O)OCC)C4)c1N ZINC000008383010 557784706 /nfs/dbraw/zinc/78/47/06/557784706.db2.gz MFUGPLXFJQVPDZ-UHFFFAOYSA-N 0 0 416.463 2.151 50 0 HEAARN CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 ZINC000008562836 557795219 /nfs/dbraw/zinc/79/52/19/557795219.db2.gz NTCQQEKWKMSZNH-OXQOHEQNSA-N 0 0 410.470 2.401 50 0 HEAARN CCc1ccc(NC(=O)C2=CC(c3ccc4c(c3)OCO4)=NS(=O)(=O)N2C)cc1 ZINC000008587807 557795787 /nfs/dbraw/zinc/79/57/87/557795787.db2.gz UZXINVBWHBWYON-UHFFFAOYSA-N 0 0 413.455 2.480 50 0 HEAARN CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(OC)cc2C(=O)OC)CC1 ZINC000008671582 557799779 /nfs/dbraw/zinc/79/97/79/557799779.db2.gz YNZFILZYZNOATG-UHFFFAOYSA-N 0 0 410.492 2.462 50 0 HEAARN COc1ccc(-n2c(-c3ccc(F)cc3)cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 ZINC000008744073 557804318 /nfs/dbraw/zinc/80/43/18/557804318.db2.gz YNCWVAFUDUHJSW-UHFFFAOYSA-N 0 0 405.389 2.480 50 0 HEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c1 ZINC000008816499 557809916 /nfs/dbraw/zinc/80/99/16/557809916.db2.gz HBVYQKBTAYZVCH-CYBMUJFWSA-N 0 0 414.389 2.391 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCOCC2)cc1 ZINC000022767230 557815071 /nfs/dbraw/zinc/81/50/71/557815071.db2.gz LXCLJHNXOHBKCB-SFHVURJKSA-N 0 0 409.533 2.058 50 0 HEAARN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)c1ccc(F)cc1 ZINC000008927483 557815461 /nfs/dbraw/zinc/81/54/61/557815461.db2.gz OQKSHIDEECSBNL-CQSZACIVSA-N 0 0 418.808 2.399 50 0 HEAARN Cc1ccccc1CNC(=O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 ZINC000022797473 557824916 /nfs/dbraw/zinc/82/49/16/557824916.db2.gz LGYDLZDSAAJVKV-UHFFFAOYSA-N 0 0 408.546 2.484 50 0 HEAARN Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)N3CCOCC3)CC2=O)c1 ZINC000009197717 557828046 /nfs/dbraw/zinc/82/80/46/557828046.db2.gz UQFSBEXIVUYYSW-KRWDZBQOSA-N 0 0 407.470 2.459 50 0 HEAARN CCOC(=O)c1sc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(=O)n2c1C ZINC000009319606 557836648 /nfs/dbraw/zinc/83/66/48/557836648.db2.gz ZOJDCOJBXXIBGB-UHFFFAOYSA-N 0 0 408.457 2.083 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2nccc(=O)[nH]2)c2ccccc2)cc1 ZINC000009699677 557848945 /nfs/dbraw/zinc/84/89/45/557848945.db2.gz LETHBODJWFOUNC-INIZCTEOSA-N 0 0 416.484 2.302 50 0 HEAARN CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1 ZINC000010112204 557855343 /nfs/dbraw/zinc/85/53/43/557855343.db2.gz JEHOZLCWRUTGAL-UHFFFAOYSA-N 0 0 420.487 2.367 50 0 HEAARN O=C(c1cc(COc2ccccc2F)[nH]n1)N1CCC[C@H](CN2CCOCC2)C1 ZINC000019742690 558263031 /nfs/dbraw/zinc/26/30/31/558263031.db2.gz ZTDMFRPGPQMISF-MRXNPFEDSA-N 0 0 402.470 2.312 50 0 HEAARN CC1CCN(C(=O)CSc2nnc(CC(=O)Nc3ccccc3F)n2C)CC1 ZINC000011411148 558263851 /nfs/dbraw/zinc/26/38/51/558263851.db2.gz ONOHIDWFJMASLQ-UHFFFAOYSA-N 0 0 405.499 2.486 50 0 HEAARN CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc32)CC1)C(=O)OC ZINC000011692322 558270269 /nfs/dbraw/zinc/27/02/69/558270269.db2.gz HXNMAHHBUDFEQE-KDOFPFPSSA-N 0 0 400.479 2.223 50 0 HEAARN COc1ccc(CN2CCC[C@@H](n3cc(C(=O)NC(C)C)nn3)C2)c(OC)c1OC ZINC000011814233 558278547 /nfs/dbraw/zinc/27/85/47/558278547.db2.gz GCYSGKHFJPLMNP-MRXNPFEDSA-N 0 0 417.510 2.279 50 0 HEAARN COc1cc(C)c(-c2nc(CN(CCO)[C@@H]3CCS(=O)(=O)C3)c(C)o2)cc1C ZINC000011816207 558279428 /nfs/dbraw/zinc/27/94/28/558279428.db2.gz QCJZRYPIYBMHSG-MRXNPFEDSA-N 0 0 408.520 2.257 50 0 HEAARN CCOc1ccccc1-c1nc(CC(=O)N2CCC(NS(C)(=O)=O)CC2)cs1 ZINC000010668043 558281666 /nfs/dbraw/zinc/28/16/66/558281666.db2.gz LUBWTMGUVYZGRS-UHFFFAOYSA-N 0 0 423.560 2.292 50 0 HEAARN CC1CCN(C(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)CC1 ZINC000019799387 558285110 /nfs/dbraw/zinc/28/51/10/558285110.db2.gz MYZFNWIQXBRFCG-UHFFFAOYSA-N 0 0 415.563 2.450 50 0 HEAARN COc1ccc(-c2cccc3c2O[C@H](CNC(=O)CCn2nc(C)cc2C)C3)nn1 ZINC000011871981 558290438 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Cc1cccc2[nH]c(CN(C)C(=O)C[C@@H]3C(=O)NCCN3CCc3ccccc3)nc21 ZINC000011936412 558300538 /nfs/dbraw/zinc/30/05/38/558300538.db2.gz ATOWHAVNMCJQSH-HXUWFJFHSA-N 0 0 419.529 2.263 50 0 HEAARN CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1 ZINC000019890288 558303055 /nfs/dbraw/zinc/30/30/55/558303055.db2.gz VVFHLDPHOXHKTR-HXUWFJFHSA-N 0 0 423.517 2.336 50 0 HEAARN COc1ccc(C[C@@]2(CCC(=O)N(C)CCc3cn[nH]c3)CCC(=O)N2)c(F)c1 ZINC000012001756 558308437 /nfs/dbraw/zinc/30/84/37/558308437.db2.gz PFVJMQFWFSTZTO-NRFANRHFSA-N 0 0 402.470 2.230 50 0 HEAARN COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)N1CCc2ccccc2C1 ZINC000012002642 558308718 /nfs/dbraw/zinc/30/87/18/558308718.db2.gz AJPHLLFMKARDLA-UHFFFAOYSA-N 0 0 400.456 2.096 50 0 HEAARN CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCc3ccon3)cc2Cl)CC1 ZINC000012023143 558309646 /nfs/dbraw/zinc/30/96/46/558309646.db2.gz KSEQZKXPMWJKJL-UHFFFAOYSA-N 0 0 413.883 2.061 50 0 HEAARN Cc1nc(N2CCN(CCO)CC2)nc2c1C(=O)C[C@@H](c1cccc(Cl)c1)C2 ZINC000019938247 558312994 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559207408 /nfs/dbraw/zinc/20/74/08/559207408.db2.gz PBXLLTJREWPRMS-UHFFFAOYSA-N 0 0 406.460 2.055 50 0 HEAARN Cc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)Nc1ccc(Cl)cc1 ZINC000004942057 559213289 /nfs/dbraw/zinc/21/32/89/559213289.db2.gz WJPSNFWLDLVPHI-UHFFFAOYSA-N 0 0 404.879 2.325 50 0 HEAARN CCCc1cnc2c(c1SCC(=O)N(C(C)C)C(C)C)c(=O)n(C)c(=O)n2C ZINC000004942155 559213306 /nfs/dbraw/zinc/21/33/06/559213306.db2.gz SLYLXBUWUOBMDE-UHFFFAOYSA-N 0 0 406.552 2.322 50 0 HEAARN CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)c(Cl)c2)n(C)c1=O ZINC000004945147 559213925 /nfs/dbraw/zinc/21/39/25/559213925.db2.gz KSUQSULQKNUWKK-NSHDSACASA-N 0 0 403.870 2.366 50 0 HEAARN Cc1nn(C[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(C)c1C ZINC000004988387 559224235 /nfs/dbraw/zinc/22/42/35/559224235.db2.gz HWTGNEKQDLKPGH-INIZCTEOSA-N 0 0 418.563 2.286 50 0 HEAARN COc1cc(NC(=O)C[C@@H]2OCCN(Cc3ccccc3)C2=O)cc(OC)c1OC ZINC000004983844 559224315 /nfs/dbraw/zinc/22/43/15/559224315.db2.gz SIINQGHJKZWTOY-IBGZPJMESA-N 0 0 414.458 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559231418 /nfs/dbraw/zinc/23/14/18/559231418.db2.gz WWMNJRDIIJJUHQ-UHFFFAOYSA-N 0 0 402.414 2.127 50 0 HEAARN CCOc1ccc(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)cc1 ZINC000005040749 559235670 /nfs/dbraw/zinc/23/56/70/559235670.db2.gz MCJWIVBYYRBWBD-SPLOXXLWSA-N 0 0 402.447 2.312 50 0 HEAARN COc1ccc(S(=O)(=O)N2CC=C(C(=O)NCCc3ccccc3)CC2)cc1 ZINC000005068962 559240457 /nfs/dbraw/zinc/24/04/57/559240457.db2.gz QBNNMBOSIZTXSE-UHFFFAOYSA-N 0 0 400.500 2.375 50 0 biogenic HEAARN O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccco1 ZINC000005107596 559246256 /nfs/dbraw/zinc/24/62/56/559246256.db2.gz XNNPLTHDPLJVNM-UHFFFAOYSA-N 0 0 408.386 2.279 50 0 HEAARN O=C(NCc1ccc(F)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000005131617 559249420 /nfs/dbraw/zinc/24/94/20/559249420.db2.gz PEQKTHAMXMIOMH-UHFFFAOYSA-N 0 0 401.463 2.303 50 0 HEAARN CCN(C(=O)[C@H](C)Nc1ccc(OCC(F)(F)F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000011715047 559254706 /nfs/dbraw/zinc/25/47/06/559254706.db2.gz AQTASNLCZLDEGX-GXTWGEPZSA-N 0 0 408.442 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/nfs/dbraw/zinc/43/34/30/568433430.db2.gz OZYLRHHGYVYLGX-HNNXBMFYSA-N 0 0 415.465 2.400 50 0 HEAARN O=C(Nc1cccc(C(=O)N2CCOCC2)c1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 ZINC000048252627 568434328 /nfs/dbraw/zinc/43/43/28/568434328.db2.gz UKDGIBJFXNAMLM-GOSISDBHSA-N 0 0 414.506 2.025 50 0 HEAARN O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CCCN(C(=O)N2CCCC2)C1 ZINC000048290462 568435167 /nfs/dbraw/zinc/43/51/67/568435167.db2.gz SOXPURQDQKAMBU-KRWDZBQOSA-N 0 0 414.506 2.025 50 0 HEAARN Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NCCNc1ncccn1 ZINC000048312275 568436670 /nfs/dbraw/zinc/43/66/70/568436670.db2.gz YDDACRLEILTEEK-UHFFFAOYSA-N 0 0 419.411 2.464 50 0 HEAARN O=C(NCc1ccc(-n2cncn2)nc1)Nc1cccc(OCCn2cccn2)c1 ZINC000048324871 568438467 /nfs/dbraw/zinc/43/84/67/568438467.db2.gz OEOCNASOYMIPKU-UHFFFAOYSA-N 0 0 404.434 2.260 50 0 HEAARN O=S(=O)(NC[C@H](c1ccccc1)N1CCOCC1)c1cccc2nsnc21 ZINC000048325360 568438580 /nfs/dbraw/zinc/43/85/80/568438580.db2.gz ZGFZSMXUGOZTIN-MRXNPFEDSA-N 0 0 404.517 2.043 50 0 HEAARN CCCCNC(=O)[C@@H]1CC[C@H](C)N(S(=O)(=O)c2ccsc2C(=O)OC)C1 ZINC000048313131 568438979 /nfs/dbraw/zinc/43/89/79/568438979.db2.gz MXGAZTLHFAMONG-QWHCGFSZSA-N 0 0 402.538 2.240 50 0 HEAARN C[C@H](Sc1nc2cc(Cl)ccc2n1C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000048354947 568441394 /nfs/dbraw/zinc/44/13/94/568441394.db2.gz DCXQCWSIJIUUFL-JQWIXIFHSA-N 0 0 401.941 2.353 50 0 HEAARN O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000048355122 568441446 /nfs/dbraw/zinc/44/14/46/568441446.db2.gz MLRHVEFFLNDIAV-UHFFFAOYSA-N 0 0 424.910 2.093 50 0 HEAARN C[C@H]1C[C@@H]1C(=O)NCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 ZINC000049274928 568447001 /nfs/dbraw/zinc/44/70/01/568447001.db2.gz IKNKGBXISYZZLR-JSGCOSHPSA-N 0 0 412.317 2.440 50 0 HEAARN COc1ccccc1CNC(=O)Cn1nc2ccc(-c3ccc(C)c(C)c3)nn2c1=O ZINC000049399328 568447353 /nfs/dbraw/zinc/44/73/53/568447353.db2.gz VONJGXHAKLLFDQ-UHFFFAOYSA-N 0 0 417.469 2.500 50 0 HEAARN CCCN(C)c1nccn2c(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)nc12 ZINC000049400390 568447706 /nfs/dbraw/zinc/44/77/06/568447706.db2.gz RQJNJXABPFIMQM-UHFFFAOYSA-N 0 0 408.384 2.395 50 0 HEAARN COc1ccc(CCNC(=O)c2ccc3c(c2)nc2n(c3=O)CCS2)cc1OC ZINC000049403672 568448387 /nfs/dbraw/zinc/44/83/87/568448387.db2.gz HRNMPHYKOAMRAI-UHFFFAOYSA-N 0 0 411.483 2.492 50 0 HEAARN CCN(C(=O)Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O)c1ccccc1 ZINC000049410504 568449925 /nfs/dbraw/zinc/44/99/25/568449925.db2.gz VOOGSCMXHLBZSC-UHFFFAOYSA-N 0 0 417.531 2.466 50 0 HEAARN Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)NCCc4ccccn4)CC3)n2)n1 ZINC000049411617 568450154 /nfs/dbraw/zinc/45/01/54/568450154.db2.gz CKMQBEYJMMNURS-UHFFFAOYSA-N 0 0 405.506 2.249 50 0 HEAARN O=C([C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CC(c2nc(-c3ccccn3)no2)C1 ZINC000049481600 568450767 /nfs/dbraw/zinc/45/07/67/568450767.db2.gz LIZPUVHGHISIBA-ZDUSSCGKSA-N 0 0 407.405 2.250 50 0 HEAARN CC(C)c1nnc(NC(=O)CNC(=O)N2CCN(c3ccc(F)cc3)CC2)s1 ZINC000049547749 568451580 /nfs/dbraw/zinc/45/15/80/568451580.db2.gz BGTORJPICHNWNC-UHFFFAOYSA-N 0 0 406.487 2.271 50 0 HEAARN COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3c2c(=O)[nH]c(=O)n3CCC(C)C)c1 ZINC000049551693 568452059 /nfs/dbraw/zinc/45/20/59/568452059.db2.gz VIYQVSLDSIGQSH-CQSZACIVSA-N 0 0 400.435 2.305 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)N(C)C)c3ccccc3)CC2)s1 ZINC000049597311 568452403 /nfs/dbraw/zinc/45/24/03/568452403.db2.gz UVLJALRPLNPXLU-SFHVURJKSA-N 0 0 407.561 2.192 50 0 HEAARN CCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2C ZINC000012231491 568453213 /nfs/dbraw/zinc/45/32/13/568453213.db2.gz WUNOSVBCAQMSMJ-UHFFFAOYSA-N 0 0 406.490 2.352 50 0 HEAARN O=C(NCCc1c[nH]c2ccccc12)c1nnc2n(c1=O)CCN2c1ccc(F)cc1 ZINC000012234346 568454970 /nfs/dbraw/zinc/45/49/70/568454970.db2.gz AZEQZUKBXIRAJG-UHFFFAOYSA-N 0 0 418.432 2.383 50 0 HEAARN Cn1ccnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1 ZINC000000693166 568462160 /nfs/dbraw/zinc/46/21/60/568462160.db2.gz AYJQIHWCYYWYKW-UHFFFAOYSA-N 0 0 416.894 2.020 50 0 HEAARN CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)C1 ZINC000000703798 568462839 /nfs/dbraw/zinc/46/28/39/568462839.db2.gz LDNABTNCLMWBRM-VIFPVBQESA-N 0 0 411.705 2.461 50 0 HEAARN O=C(c1cc(I)ccc1O)N1CCN(c2nccs2)CC1 ZINC000021472477 568463268 /nfs/dbraw/zinc/46/32/68/568463268.db2.gz HGUNACWPZKQBOA-UHFFFAOYSA-N 0 0 415.256 2.416 50 0 HEAARN CCc1c(-c2ccccc2)n(Cc2ccccn2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 ZINC000000719713 568466117 /nfs/dbraw/zinc/46/61/17/568466117.db2.gz IUTQQXXNIDOMDD-UHFFFAOYSA-N 0 0 414.469 2.359 50 0 HEAARN O=C(c1cccnc1-n1cncn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000024809586 568466153 /nfs/dbraw/zinc/46/61/53/568466153.db2.gz RTTZMPRMUIXAEF-UHFFFAOYSA-N 0 0 403.368 2.039 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000000752600 568471085 /nfs/dbraw/zinc/47/10/85/568471085.db2.gz HVCIUGOMFDTWDD-UHFFFAOYSA-N 0 0 421.434 2.387 50 0 HEAARN O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2ccccc2C1 ZINC000000800760 568484011 /nfs/dbraw/zinc/48/40/11/568484011.db2.gz OVEIJPDLYUNVME-UHFFFAOYSA-N 0 0 400.500 2.435 50 0 HEAARN O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2 ZINC000008187924 568493531 /nfs/dbraw/zinc/49/35/31/568493531.db2.gz VGYUNYIDBPIKRB-JOCHJYFZSA-N 0 0 408.410 2.260 50 0 HEAARN CCOC(=O)C1=C(CSc2n[nH]c(COc3ccc(C)cc3)n2)NC(=O)N[C@H]1C ZINC000008227544 568494469 /nfs/dbraw/zinc/49/44/69/568494469.db2.gz BPDPSGLLLSFEHO-LBPRGKRZSA-N 0 0 417.491 2.303 50 0 HEAARN COC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1 ZINC000008277265 568496048 /nfs/dbraw/zinc/49/60/48/568496048.db2.gz RTUVVYMMNYQRCI-IBGZPJMESA-N 0 0 411.433 2.327 50 0 HEAARN O=C(Nc1cc2c(cc1Br)OCCO2)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000024946925 568496776 /nfs/dbraw/zinc/49/67/76/568496776.db2.gz USTCWMFQHYELMU-UHFFFAOYSA-N 0 0 418.203 2.002 50 0 HEAARN Cc1cc([C@H]2c3c(=O)n(C)c(=O)n(C)c3N=C3c4ccccc4C(=O)[C@H]32)cc(C)c1O ZINC000000822823 568498583 /nfs/dbraw/zinc/49/85/83/568498583.db2.gz OCDPRNTWJSITFA-SJORKVTESA-N 0 0 415.449 2.485 50 0 HEAARN CCCSCCCNC(=O)C1CCN(c2nc3cccnc3n(C)c2=O)CC1 ZINC000033259101 568512787 /nfs/dbraw/zinc/51/27/87/568512787.db2.gz MKBJBWCDYMKVEA-UHFFFAOYSA-N 0 0 403.552 2.194 50 0 HEAARN Cc1cc(OC2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)nc(C)n1 ZINC000390826297 568591232 /nfs/dbraw/zinc/59/12/32/568591232.db2.gz HMJXMGDKZLMMTD-UHFFFAOYSA-N 0 0 418.519 2.027 50 0 HEAARN O=C(NCCN1CCOCC1)c1cccc(Nc2nc3ccccc3n3cnnc23)c1 ZINC000020177985 568592796 /nfs/dbraw/zinc/59/27/96/568592796.db2.gz MVXXZYPQTBQXED-UHFFFAOYSA-N 0 0 417.473 2.083 50 0 HEAARN O=C(c1cc(Br)ccc1-n1ncnn1)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000094993209 568593875 /nfs/dbraw/zinc/59/38/75/568593875.db2.gz OKHWUNWWGOJHHN-SJCJKPOMSA-N 0 0 406.284 2.192 50 0 HEAARN Cn1c(=O)cc(SCC(=O)NCCCN2CCOCC2)c2ccc(Cl)cc21 ZINC000020234284 568595491 /nfs/dbraw/zinc/59/54/91/568595491.db2.gz LFIGOPUQSSVGOM-UHFFFAOYSA-N 0 0 409.939 2.123 50 0 HEAARN Cc1cc(=O)nc2c3ccccc3n(CC(=O)N3CCN(Cc4ccccc4)CC3)n21 ZINC000020464801 568610201 /nfs/dbraw/zinc/61/02/01/568610201.db2.gz OSEONQRXPNDUEF-UHFFFAOYSA-N 0 0 415.497 2.302 50 0 HEAARN Cc1cc(NC(=O)[C@H](C)SCC(=O)NCC2CN(C(=O)OC(C)(C)C)C2)no1 ZINC000095447499 568612121 /nfs/dbraw/zinc/61/21/21/568612121.db2.gz VTCOBIAZTHBDKA-LBPRGKRZSA-N 0 0 412.512 2.026 50 0 HEAARN O=C(c1ncccc1C(F)(F)F)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000095457535 568618399 /nfs/dbraw/zinc/61/83/99/568618399.db2.gz CXIDDFYHKZEBQF-UHFFFAOYSA-N 0 0 423.420 2.128 50 0 HEAARN C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)Cc1csc(N2CCNC2=O)n1 ZINC000095458826 568619194 /nfs/dbraw/zinc/61/91/94/568619194.db2.gz YEUIDQFPDHUOEL-OLZOCXBDSA-N 0 0 423.539 2.072 50 0 HEAARN CCOC(=O)N(C)CC(=O)NC[C@H](c1c(F)cccc1Cl)N1CCO[C@H](C)C1 ZINC000040121231 568620789 /nfs/dbraw/zinc/62/07/89/568620789.db2.gz JNNIGWOXMMJKBE-CZUORRHYSA-N 0 0 415.893 2.445 50 0 HEAARN O=C(Cn1nnc2ccccc21)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000040122040 568620994 /nfs/dbraw/zinc/62/09/94/568620994.db2.gz AEGAXONMAMUSSD-UHFFFAOYSA-N 0 0 417.391 2.435 50 0 HEAARN C[C@H]1CN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1S(C)(=O)=O ZINC000095463731 568622166 /nfs/dbraw/zinc/62/21/66/568622166.db2.gz HKXUCVMCVQNFEN-HNNXBMFYSA-N 0 0 401.488 2.045 50 0 HEAARN COC(=O)[C@H](c1ccccc1Cl)N1CCN(c2nccn(C3CC3)c2=O)CC1 ZINC000095464244 568622378 /nfs/dbraw/zinc/62/23/78/568622378.db2.gz WZYNOYVEAWFPLZ-KRWDZBQOSA-N 0 0 402.882 2.268 50 0 HEAARN COC(=O)c1cn([C@H]2CCCC[C@H]2NS(=O)(=O)c2ccc3c(c2)CCCC3)nn1 ZINC000040152915 568625527 /nfs/dbraw/zinc/62/55/27/568625527.db2.gz KPNDPNLUCDUKEP-MJGOQNOKSA-N 0 0 418.519 2.406 50 0 HEAARN CCOC(=O)C1=C(CSc2cccnn2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000095469123 568625619 /nfs/dbraw/zinc/62/56/19/568625619.db2.gz KNIJDVGDMIHGEP-KRWDZBQOSA-N 0 0 400.460 2.449 50 0 HEAARN CC(C)OC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O ZINC000095473642 568628924 /nfs/dbraw/zinc/62/89/24/568628924.db2.gz AGNLOKXPVMNJKD-UHFFFAOYSA-N 0 0 400.475 2.288 50 0 HEAARN COc1ccc(N2CCC[C@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)C2)nn1 ZINC000095474491 568629411 /nfs/dbraw/zinc/62/94/11/568629411.db2.gz MECMOEUECSPMTR-ZDUSSCGKSA-N 0 0 402.451 2.366 50 0 HEAARN O=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)Nc1ccc(Cn2cncn2)cc1 ZINC000095476588 568630562 /nfs/dbraw/zinc/63/05/62/568630562.db2.gz WTFFBKZIZQCRTA-LJQANCHMSA-N 0 0 418.457 2.023 50 0 HEAARN COc1ccc(CNC(=O)Cn2nc(-c3ccccc3OC)ccc2=O)cc1OC ZINC000095476830 568630631 /nfs/dbraw/zinc/63/06/31/568630631.db2.gz OYBJSQVTNZHYQG-UHFFFAOYSA-N 0 0 409.442 2.253 50 0 HEAARN O=C(NCc1nnc2ccccn21)c1ccc(N2CCCCS2(=O)=O)cc1Cl ZINC000095480418 568633085 /nfs/dbraw/zinc/63/30/85/568633085.db2.gz PLONFFRFMSNJDT-UHFFFAOYSA-N 0 0 419.894 2.243 50 0 HEAARN Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)CSc1nnnn1C ZINC000095482032 568633906 /nfs/dbraw/zinc/63/39/06/568633906.db2.gz CBZROSCHDPIXGC-UHFFFAOYSA-N 0 0 414.413 2.349 50 0 HEAARN CNC(=O)c1ccn([C@H]2CCCN(C(=O)CCc3nc(-c4cccs4)no3)C2)n1 ZINC000225417085 568635940 /nfs/dbraw/zinc/63/59/40/568635940.db2.gz BGTAXYILVRCTEN-ZDUSSCGKSA-N 0 0 414.491 2.151 50 0 HEAARN O=c1[nH]c(=O)n(CCc2ccccc2)c([O-])c1[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000020611545 568637203 /nfs/dbraw/zinc/63/72/03/568637203.db2.gz IGHWPCUWJLETAV-HXUWFJFHSA-N 0 0 402.454 2.201 50 0 biogenic HEAARN CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC[C@H](CO)CC(C)C ZINC000225430071 568637277 /nfs/dbraw/zinc/63/72/77/568637277.db2.gz VWFQHXBHSVTGEQ-AEFFLSMTSA-N 0 0 416.609 2.166 50 0 HEAARN NC(=O)C1CCN(C(=O)CN2C(=O)/C(=C\c3ccc(F)cc3)Oc3ccccc32)CC1 ZINC000020731069 568640835 /nfs/dbraw/zinc/64/08/35/568640835.db2.gz WJCOJVNDMFPPHW-DEDYPNTBSA-N 0 0 423.444 2.316 50 0 HEAARN COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc2c(c1)OCO2 ZINC000020761540 568642499 /nfs/dbraw/zinc/64/24/99/568642499.db2.gz FHIWAZQJPMPGNS-HNAYVOBHSA-N 0 0 414.462 2.383 50 0 biogenic HEAARN COC(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)OC ZINC000020765846 568643350 /nfs/dbraw/zinc/64/33/50/568643350.db2.gz BCUVJHPJAXQYGN-UHFFFAOYSA-N 0 0 418.943 2.160 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4o3)CC2)cc1OC ZINC000020809985 568644247 /nfs/dbraw/zinc/64/42/47/568644247.db2.gz IKTOAGDYFDDRNG-UHFFFAOYSA-N 0 0 417.487 2.352 50 0 HEAARN COCCNC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(C)cc1 ZINC000020848792 568644699 /nfs/dbraw/zinc/64/46/99/568644699.db2.gz FPXZINASFUWDKD-HXUWFJFHSA-N 0 0 402.516 2.436 50 0 HEAARN CC(=O)NC1=NN(C(C)=O)[C@H](c2ccc(OS(=O)(=O)c3ccccc3)cc2)S1 ZINC000020895452 568648831 /nfs/dbraw/zinc/64/88/31/568648831.db2.gz VAHDMFLHHIANGN-KRWDZBQOSA-N 0 0 419.484 2.455 50 0 HEAARN Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1 ZINC000020902218 568650307 /nfs/dbraw/zinc/65/03/07/568650307.db2.gz AMQGHZWAHCWSJG-UHFFFAOYSA-N 0 0 413.297 2.042 50 0 HEAARN Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cccc(Br)c1 ZINC000020932949 568651842 /nfs/dbraw/zinc/65/18/42/568651842.db2.gz BCILOISGURDFCU-UHFFFAOYSA-N 0 0 410.249 2.088 50 0 HEAARN Cc1noc2ncn(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c12 ZINC000020941666 568652722 /nfs/dbraw/zinc/65/27/22/568652722.db2.gz QXULWNYGQUUXHQ-UHFFFAOYSA-N 0 0 421.379 2.061 50 0 HEAARN CSCC[C@H](NCC(=O)NC(=O)NC1CCCCC1)c1nnc2ccccn21 ZINC000095941212 568661984 /nfs/dbraw/zinc/66/19/84/568661984.db2.gz KNEPYHYQVLSHEO-HNNXBMFYSA-N 0 0 404.540 2.272 50 0 HEAARN C[C@H](C(=O)N1[C@@H](C)CCC[C@@H]1C)N1CCN(CC(=O)NCc2ccccc2)CC1 ZINC000095947121 568664780 /nfs/dbraw/zinc/66/47/80/568664780.db2.gz JKWJMCPPETZFJA-SLFFLAALSA-N 0 0 400.567 2.098 50 0 HEAARN COCCCNC(=O)[C@H]1CN(C(=O)CC(C)C)C[C@H]1c1cc(OC)ccc1OC ZINC000096211451 568668119 /nfs/dbraw/zinc/66/81/19/568668119.db2.gz YVJLWCGVJOCLSH-OALUTQOASA-N 0 0 406.523 2.445 50 0 HEAARN CCS(=O)(=O)C[C@@H](C)N(C)Cc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 ZINC000095959084 568669937 /nfs/dbraw/zinc/66/99/37/568669937.db2.gz AJVWYJGCSXYXGY-CYBMUJFWSA-N 0 0 416.590 2.469 50 0 HEAARN C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(CN2C(=O)CCC2=O)cc1 ZINC000095977072 568673711 /nfs/dbraw/zinc/67/37/11/568673711.db2.gz TWFURKZNJROWKM-HNNXBMFYSA-N 0 0 415.490 2.417 50 0 HEAARN CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C2(C1)CCCCC2 ZINC000096309617 568673891 /nfs/dbraw/zinc/67/38/91/568673891.db2.gz UVIQRHDGZBBGBG-IBGZPJMESA-N 0 0 421.563 2.304 50 0 HEAARN CCS(=O)(=O)N(C)C1CCN(C(=O)C[C@](O)(c2ccccc2)C(F)(F)F)CC1 ZINC000095993629 568678357 /nfs/dbraw/zinc/67/83/57/568678357.db2.gz XGVLDCVWEWUOMM-KRWDZBQOSA-N 0 0 422.469 2.099 50 0 HEAARN CC(C)(O)c1cn(C2CN(C(=O)c3c[nH]nc3-c3ccc(F)c(Cl)c3)C2)nn1 ZINC000095998146 568679417 /nfs/dbraw/zinc/67/94/17/568679417.db2.gz QSDHATOEYXRUFY-UHFFFAOYSA-N 0 0 404.833 2.385 50 0 HEAARN Cc1cccc(C)c1OCC(=O)N1CCC[C@H](c2n[nH]cc2NS(C)(=O)=O)C1 ZINC000095998659 568680112 /nfs/dbraw/zinc/68/01/12/568680112.db2.gz FHWOEDBPOKERHS-HNNXBMFYSA-N 0 0 406.508 2.183 50 0 HEAARN C[C@@H](NC(=O)CCn1cnc2ccc(Br)cc2c1=O)[C@H]1CCCOC1 ZINC000096002120 568681615 /nfs/dbraw/zinc/68/16/15/568681615.db2.gz RANKICRZTKMWCR-OLZOCXBDSA-N 0 0 408.296 2.480 50 0 HEAARN O=C(c1cccnc1N1CCCC1)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 ZINC000096005294 568682326 /nfs/dbraw/zinc/68/23/26/568682326.db2.gz QFBQLQOBVGMXDY-QGZVFWFLSA-N 0 0 406.552 2.148 50 0 HEAARN COc1ccc(CNC(=O)N2CC[C@@H](S(=O)(=O)c3ccccc3)C2)cc1OC ZINC000096025426 568686260 /nfs/dbraw/zinc/68/62/60/568686260.db2.gz LOCXOVPMMHCBOG-QGZVFWFLSA-N 0 0 404.488 2.462 50 0 HEAARN COc1ccc(-c2nn([C@@H](C)C(=O)Nc3c(C)nn(C)c3C)c(=O)cc2OC)cc1 ZINC000096101000 568691087 /nfs/dbraw/zinc/69/10/87/568691087.db2.gz DXZYTMPIEJKSHL-AWEZNQCLSA-N 0 0 411.462 2.478 50 0 HEAARN COCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)o1 ZINC000096115135 568694633 /nfs/dbraw/zinc/69/46/33/568694633.db2.gz YNXUXOFJRJSYBD-CYBMUJFWSA-N 0 0 408.403 2.213 50 0 biogenic HEAARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2ccccc2)n1 ZINC000096116114 568695532 /nfs/dbraw/zinc/69/55/32/568695532.db2.gz AFPRDWSMLMUOPJ-KRWDZBQOSA-N 0 0 418.457 2.059 50 0 biogenic HEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 ZINC000096118753 568698366 /nfs/dbraw/zinc/69/83/66/568698366.db2.gz MUSGGDXDSQCGME-JSGCOSHPSA-N 0 0 401.492 2.227 50 0 HEAARN CN(CC(=O)Nc1ccccc1Cc1nc(-c2cccs2)no1)S(C)(=O)=O ZINC000096119760 568699090 /nfs/dbraw/zinc/69/90/90/568699090.db2.gz DYXBFHGQLGTBNT-UHFFFAOYSA-N 0 0 406.489 2.219 50 0 HEAARN O=C(C1=C2C(O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCCN12)c1ccccc1 ZINC000227066710 568699245 /nfs/dbraw/zinc/69/92/45/568699245.db2.gz AAKGTZXZVGGWGH-ZXNZYJFHSA-N 0 0 418.449 2.293 50 0 HEAARN COc1ccc(S(=O)(=O)C2CN(C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1 ZINC000096121892 568700091 /nfs/dbraw/zinc/70/00/91/568700091.db2.gz KLHQMSUWZXDZGU-UHFFFAOYSA-N 0 0 420.487 2.080 50 0 HEAARN O=C(COC(=O)c1ccc(Cl)cc1O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000021466451 568702330 /nfs/dbraw/zinc/70/23/30/568702330.db2.gz LCKQVEXHBVPFFF-HNNXBMFYSA-N 0 0 423.874 2.423 50 0 HEAARN COc1ccccc1CN1C(=O)N[C@@H](CC(=O)NCCn2ccc3ccccc32)C1=O ZINC000096223515 568706352 /nfs/dbraw/zinc/70/63/52/568706352.db2.gz UFNLIKAQCKZRNO-SFHVURJKSA-N 0 0 420.469 2.277 50 0 HEAARN O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCc1ccccn1 ZINC000096224153 568706592 /nfs/dbraw/zinc/70/65/92/568706592.db2.gz CVJMXNKWNFIFRP-KRWDZBQOSA-N 0 0 400.866 2.295 50 0 HEAARN COC(=O)c1nc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)sc1C(C)C ZINC000096230754 568706890 /nfs/dbraw/zinc/70/68/90/568706890.db2.gz IMYZEPPUFBRYSK-ZDUSSCGKSA-N 0 0 400.464 2.462 50 0 HEAARN Cc1csc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)n1 ZINC000096231306 568706997 /nfs/dbraw/zinc/70/69/97/568706997.db2.gz ZQDXSXBAECMRGX-LBPRGKRZSA-N 0 0 402.432 2.020 50 0 HEAARN COc1ccc(CN2C[C@H](C(=O)NCCc3nc(C)cs3)CC2=O)cc1OC ZINC000096232788 568708441 /nfs/dbraw/zinc/70/84/41/568708441.db2.gz KUOXIYNTRZEJAV-OAHLLOKOSA-N 0 0 403.504 2.176 50 0 HEAARN COC(=O)C1=C(C)N(C(C)C)C(=O)[C@]1(NC(=O)c1ccccc1OC)C(F)(F)F ZINC000012402652 568710126 /nfs/dbraw/zinc/71/01/26/568710126.db2.gz AZVZCHHOUNOVIQ-SFHVURJKSA-N 0 0 414.380 2.424 50 0 HEAARN COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021531914 568711383 /nfs/dbraw/zinc/71/13/83/568711383.db2.gz XEGCSFBOHUPWSF-UHFFFAOYSA-N 0 0 415.515 2.481 50 0 HEAARN COc1ccc(-c2nc3cc(=O)[nH]n3c(SCC(=O)N3CCC(C)CC3)n2)cc1 ZINC000021537292 568712553 /nfs/dbraw/zinc/71/25/53/568712553.db2.gz YADDJBMLSXXHTA-UHFFFAOYSA-N 0 0 413.503 2.444 50 0 HEAARN COCC(=O)Nc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NC3CC3)c2)cc1 ZINC000025004100 568712918 /nfs/dbraw/zinc/71/29/18/568712918.db2.gz FJLJHUCUWLETII-UHFFFAOYSA-N 0 0 421.450 2.104 50 0 HEAARN C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000229722976 568715131 /nfs/dbraw/zinc/71/51/31/568715131.db2.gz RFZGAVDCFVHSAJ-KURKYZTESA-N 0 0 404.530 2.275 50 0 HEAARN C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@@H](C(N)=O)c1cccc(Br)c1 ZINC000229789045 568715242 /nfs/dbraw/zinc/71/52/42/568715242.db2.gz JCLGMRLEWMVFLS-AMKSKSKJSA-N 0 0 405.248 2.320 50 0 HEAARN O=S(=O)(c1cc(Cl)c(Br)cc1Cl)N1CCN(CCO)CC1 ZINC000230513899 568717311 /nfs/dbraw/zinc/71/73/11/568717311.db2.gz GGBGXSUFYCMCGW-UHFFFAOYSA-N 0 0 418.140 2.055 50 0 HEAARN CCOC(=O)c1c(C)oc(NC(=O)CSc2ccc3c(c2)OCCO3)c1C(N)=O ZINC000018551744 568722299 /nfs/dbraw/zinc/72/22/99/568722299.db2.gz VSPJLMDWGWZFQX-UHFFFAOYSA-N 0 0 420.443 2.366 50 0 HEAARN O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(C(=O)C(=O)Nc2ccc3n[nH]cc3c2)C1 ZINC000439087148 568725326 /nfs/dbraw/zinc/72/53/26/568725326.db2.gz NFIFWNWAUMQUGA-MRXNPFEDSA-N 0 0 410.409 2.063 50 0 HEAARN C[C@H](Sc1nc(C(F)(F)F)nc2ccccc21)C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000018587191 568726150 /nfs/dbraw/zinc/72/61/50/568726150.db2.gz STXUXAMAKAUGFJ-UWVGGRQHSA-N 0 0 419.450 2.433 50 0 HEAARN CC(=O)c1ccc(-n2c(=O)c3cc(C)ccc3n(CC(=O)NCC(C)C)c2=O)cc1 ZINC000096318250 568727067 /nfs/dbraw/zinc/72/70/67/568727067.db2.gz MAHOUNLOEKHQPG-UHFFFAOYSA-N 0 0 407.470 2.436 50 0 HEAARN CC(=O)c1cccc(-n2c(=O)c3cc(C)ccc3n(CC(=O)N3CCCC3)c2=O)c1 ZINC000096318260 568727081 /nfs/dbraw/zinc/72/70/81/568727081.db2.gz IWONAYVSEKKCJW-UHFFFAOYSA-N 0 0 405.454 2.286 50 0 HEAARN Cn1cc(-c2cc3n(n2)CCC(=O)N3CC(=O)NCc2ccccn2)c2ccccc21 ZINC000021645330 568728134 /nfs/dbraw/zinc/72/81/34/568728134.db2.gz MHYIPEFMFWQERI-UHFFFAOYSA-N 0 0 414.469 2.490 50 0 HEAARN CCn1c2ccc(-c3noc([C@@H]4CC(=O)N(c5ccccc5)C4)n3)cc2[nH]c(=O)c1=O ZINC000096320614 568728565 /nfs/dbraw/zinc/72/85/65/568728565.db2.gz QNBXFBOTPVGUDH-CQSZACIVSA-N 0 0 417.425 2.280 50 0 HEAARN CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCC[C@@H](C(=O)OCC)C3)cc2)c1N ZINC000021651860 568729543 /nfs/dbraw/zinc/72/95/43/568729543.db2.gz BEAVMPIGEHCPLR-OAHLLOKOSA-N 0 0 414.462 2.047 50 0 HEAARN CCc1nc(Cn2c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3oc2=O)no1 ZINC000096322107 568729810 /nfs/dbraw/zinc/72/98/10/568729810.db2.gz RBXODOOJSQFPBQ-UHFFFAOYSA-N 0 0 406.464 2.009 50 0 HEAARN CCNC(=O)c1sccc1S(=O)(=O)N1CCN(c2cccc(OC)c2)CC1 ZINC000096322658 568730683 /nfs/dbraw/zinc/73/06/83/568730683.db2.gz VTRSJGUCPLXRQO-UHFFFAOYSA-N 0 0 409.533 2.017 50 0 HEAARN CCCNC(=O)c1sccc1S(=O)(=O)N1CCN(c2cccc(OC)c2)CC1 ZINC000096322659 568730799 /nfs/dbraw/zinc/73/07/99/568730799.db2.gz JTUNPXBIHSNAGG-UHFFFAOYSA-N 0 0 423.560 2.407 50 0 HEAARN Cc1cc(-c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c(C)s2)on1 ZINC000096323491 568731937 /nfs/dbraw/zinc/73/19/37/568731937.db2.gz CCKVQQGTMMYCKD-UHFFFAOYSA-N 0 0 405.505 2.321 50 0 HEAARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1 ZINC000096323375 568731965 /nfs/dbraw/zinc/73/19/65/568731965.db2.gz ZEKSBKLXUMVEPL-UHFFFAOYSA-N 0 0 422.526 2.296 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)cc1 ZINC000005791901 568733727 /nfs/dbraw/zinc/73/37/27/568733727.db2.gz WIJBRSVMTWVHDU-FQEVSTJZSA-N 0 0 416.384 2.329 50 0 HEAARN COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c1 ZINC000096324836 568734645 /nfs/dbraw/zinc/73/46/45/568734645.db2.gz UZTPDZMGNVLRCB-UHFFFAOYSA-N 0 0 421.457 2.087 50 0 HEAARN COc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c(C)c1 ZINC000096324872 568734662 /nfs/dbraw/zinc/73/46/62/568734662.db2.gz OSGFQLDGWDSOHC-UHFFFAOYSA-N 0 0 405.458 2.387 50 0 HEAARN COc1cccc(NC(=O)Cn2cnc3c(c2=O)CCN(Cc2ccccc2)C3)c1 ZINC000021658494 568734906 /nfs/dbraw/zinc/73/49/06/568734906.db2.gz CRMOBLMRZVKDOY-UHFFFAOYSA-N 0 0 404.470 2.449 50 0 HEAARN CCn1nccc1C(=O)NCCn1c(=O)n(Cc2cccc(C)c2)c2cccnc21 ZINC000096386143 568742605 /nfs/dbraw/zinc/74/26/05/568742605.db2.gz OMWHHGZWXFUGCM-UHFFFAOYSA-N 0 0 404.474 2.201 50 0 HEAARN O=C(Nc1c2ccccc2oc1C(=O)N1CCOCC1)c1cccc(-n2cnnn2)c1 ZINC000018948403 568744001 /nfs/dbraw/zinc/74/40/01/568744001.db2.gz SKHQIAZVOPYYFI-UHFFFAOYSA-N 0 0 418.413 2.133 50 0 HEAARN O=C(Cc1n[nH]c(=O)c2cc(-c3ccccc3)nn21)NCc1ccc2c(c1)OCO2 ZINC000096397884 568746547 /nfs/dbraw/zinc/74/65/47/568746547.db2.gz UGMUDYKTAIVBDD-UHFFFAOYSA-N 0 0 403.398 2.085 50 0 HEAARN CCc1n[nH]c(=O)c2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cn21 ZINC000096397829 568746570 /nfs/dbraw/zinc/74/65/70/568746570.db2.gz JCVVEBAXIJYOCB-UHFFFAOYSA-N 0 0 415.519 2.125 50 0 HEAARN O=C(Cc1n[nH]c(=O)c2cc(-c3ccccc3)nn21)Nc1ccc2c(c1)OCCO2 ZINC000096397858 568746578 /nfs/dbraw/zinc/74/65/78/568746578.db2.gz WEZVAENWAZQSCX-UHFFFAOYSA-N 0 0 403.398 2.449 50 0 HEAARN COc1ccc(N2C(=O)N[C@H](CC(=O)N3CCO[C@@H](c4ccccc4)C3)C2=O)cc1 ZINC000248138522 568747747 /nfs/dbraw/zinc/74/77/47/568747747.db2.gz OPLQVKOYFYNFFL-RTBURBONSA-N 0 0 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HEAARN Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N1CCN(c2ccccc2O)CC1 ZINC000057607636 568855204 /nfs/dbraw/zinc/85/52/04/568855204.db2.gz INHYOMRUPFBESU-SFHVURJKSA-N 0 0 410.518 2.274 50 0 HEAARN Cc1cc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n1 ZINC000003366861 568857684 /nfs/dbraw/zinc/85/76/84/568857684.db2.gz SWJUIOJCECXBOS-UHFFFAOYSA-N 0 0 407.426 2.278 50 0 HEAARN COc1ccc(-c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2N)cc1 ZINC000003406153 568858078 /nfs/dbraw/zinc/85/80/78/568858078.db2.gz DWZVTUYUYABGLT-UHFFFAOYSA-N 0 0 415.475 2.416 50 0 HEAARN Cc1cc(C)cc(N2C(=O)CN(Cc3ccccc3F)[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000057747710 568859316 /nfs/dbraw/zinc/85/93/16/568859316.db2.gz HJNPDBRPLKGKGQ-VQTJNVASSA-N 0 0 402.491 2.457 50 0 HEAARN Cc1cc(C)cc(N2C(=O)CN(Cc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000057747719 568859398 /nfs/dbraw/zinc/85/93/98/568859398.db2.gz DUVGAIMQJIAUHQ-VQTJNVASSA-N 0 0 402.491 2.457 50 0 HEAARN COc1ccc(CCN2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1OC ZINC000003444989 568859774 /nfs/dbraw/zinc/85/97/74/568859774.db2.gz ROWHHHGUMGAPCN-HNNXBMFYSA-N 0 0 412.442 2.462 50 0 HEAARN O=C(COC(=O)c1ccc(-n2cnnn2)cc1)NCc1ccc(Cl)cc1Cl ZINC000003451019 568860030 /nfs/dbraw/zinc/86/00/30/568860030.db2.gz QBXZFFIBQUKAHQ-UHFFFAOYSA-N 0 0 406.229 2.442 50 0 HEAARN CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1 ZINC000003214322 568862358 /nfs/dbraw/zinc/86/23/58/568862358.db2.gz XHPJXYYDLDNMRN-UHFFFAOYSA-N 0 0 423.516 2.286 50 0 HEAARN COc1ccc(CC(=O)N2CCN(Cc3cn4ccccc4n3)CC2)c(OC)c1OC ZINC000012579519 568863625 /nfs/dbraw/zinc/86/36/25/568863625.db2.gz ATCXNOMLDVWLKW-UHFFFAOYSA-N 0 0 424.501 2.247 50 0 HEAARN COc1ccc(-c2cc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1 ZINC000003241825 568866501 /nfs/dbraw/zinc/86/65/01/568866501.db2.gz OUSIRBJISMGPMK-UHFFFAOYSA-N 0 0 416.437 2.121 50 0 HEAARN CNC(=O)c1nn(-c2ccccc2Cl)s/c1=N\C(=S)NC(=O)c1ccco1 ZINC000003764954 568868072 /nfs/dbraw/zinc/86/80/72/568868072.db2.gz OPYFQSWESVOSNN-HKWRFOASSA-N 0 0 421.891 2.155 50 0 HEAARN Cc1cc(C(=O)Cn2c(=O)c(F)cn([C@H]3CCCO3)c2=O)c(C)n1Cc1ccco1 ZINC000012598759 568869325 /nfs/dbraw/zinc/86/93/25/568869325.db2.gz SZPQEKASPJVNDU-LJQANCHMSA-N 0 0 415.421 2.401 50 0 HEAARN CC1CCC(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)CC1 ZINC000012604335 568870595 /nfs/dbraw/zinc/87/05/95/568870595.db2.gz KAPZMMVFLCYLRM-UHFFFAOYSA-N 0 0 406.552 2.451 50 0 HEAARN C[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)c2ccccc2C1=O ZINC000003282410 568871870 /nfs/dbraw/zinc/87/18/70/568871870.db2.gz UWCNQWGNPOILGL-LLVKDONJSA-N 0 0 418.352 2.454 50 0 HEAARN O=C(OC[C@H]1CCCO1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 ZINC000012615307 568871958 /nfs/dbraw/zinc/87/19/58/568871958.db2.gz NFGRQQFHHMLDNR-MRXNPFEDSA-N 0 0 419.455 2.230 50 0 HEAARN Cc1nc[nH]c1CN1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 ZINC000299765817 568873716 /nfs/dbraw/zinc/87/37/16/568873716.db2.gz BSTUVRFNYOWCBJ-LJQANCHMSA-N 0 0 402.470 2.128 50 0 HEAARN CC(C)CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000003299796 568875902 /nfs/dbraw/zinc/87/59/02/568875902.db2.gz FZJMDPFONNFGRD-UHFFFAOYSA-N 0 0 416.499 2.367 50 0 HEAARN Cc1nccnc1CN1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 ZINC000299796830 568876334 /nfs/dbraw/zinc/87/63/34/568876334.db2.gz OLYIKKMFBOJGQZ-HXUWFJFHSA-N 0 0 414.481 2.195 50 0 HEAARN CCOC(=O)c1c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)sc2c1CCCC2 ZINC000003300811 568876379 /nfs/dbraw/zinc/87/63/79/568876379.db2.gz IDBXKXULBXXFMB-UHFFFAOYSA-N 0 0 404.444 2.233 50 0 HEAARN COc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC ZINC000003301444 568876555 /nfs/dbraw/zinc/87/65/55/568876555.db2.gz QCOVCUPDOGFZRU-UHFFFAOYSA-N 0 0 404.488 2.418 50 0 HEAARN CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cn1nnc2ccccc21 ZINC000012622062 568877545 /nfs/dbraw/zinc/87/75/45/568877545.db2.gz QBAHSGLOBFVQIZ-UHFFFAOYSA-N 0 0 407.352 2.427 50 0 HEAARN O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1ccccc1Br ZINC000003306852 568877647 /nfs/dbraw/zinc/87/76/47/568877647.db2.gz ODMLYMMTWSWHOC-UHFFFAOYSA-N 0 0 416.235 2.285 50 0 HEAARN Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)NC[C@H]3CCCO3)cc2C1=O ZINC000003308974 568877781 /nfs/dbraw/zinc/87/77/81/568877781.db2.gz RJSLEKOEZHDWQR-MRXNPFEDSA-N 0 0 422.437 2.248 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccccc1F)NCc1ccc(Cn2cccn2)cc1 ZINC000012626006 568878747 /nfs/dbraw/zinc/87/87/47/568878747.db2.gz RODLSUDWUDFBQH-UHFFFAOYSA-N 0 0 416.478 2.055 50 0 HEAARN Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1 ZINC000004034742 568879392 /nfs/dbraw/zinc/87/93/92/568879392.db2.gz JQUVOMVVQNYQAQ-UHFFFAOYSA-N 0 0 403.460 2.055 50 0 HEAARN COc1cc(NC(C)=O)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1OC ZINC000003324024 568880962 /nfs/dbraw/zinc/88/09/62/568880962.db2.gz PBGFPCDDOVGSKX-UHFFFAOYSA-N 0 0 418.421 2.317 50 0 HEAARN COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)c1 ZINC000004061641 568881426 /nfs/dbraw/zinc/88/14/26/568881426.db2.gz DYBOMRGHBDPBGX-NMLBUPMWSA-N 0 0 404.422 2.185 50 0 biogenic HEAARN COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000003331699 568882136 /nfs/dbraw/zinc/88/21/36/568882136.db2.gz MQJAWOGFYBVHEQ-INIZCTEOSA-N 0 0 424.482 2.105 50 0 HEAARN COCCn1ccc2c1cccc2OCC(=O)N1CCN(Cc2cccnc2)CC1 ZINC000263587242 568882609 /nfs/dbraw/zinc/88/26/09/568882609.db2.gz DUXFIKBUVSUEIT-UHFFFAOYSA-N 0 0 408.502 2.406 50 0 HEAARN COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2C1=O ZINC000003338426 568883361 /nfs/dbraw/zinc/88/33/61/568883361.db2.gz NBBIPRCIJPYSMU-UHFFFAOYSA-N 0 0 410.426 2.139 50 0 HEAARN Cc1c(C)[n+]([O-])c([C@@H](c2cc(F)c(F)c(F)c2)C2C(=O)OC(C)(C)OC2=O)n1C ZINC000263588428 568884032 /nfs/dbraw/zinc/88/40/32/568884032.db2.gz UCCQNMOBGFTIMM-ZDUSSCGKSA-N 0 0 412.364 2.277 50 0 HEAARN O=C(CNC(=O)C1CCCCC1)OCc1cc(=O)n2cc(Br)ccc2n1 ZINC000012637842 568884048 /nfs/dbraw/zinc/88/40/48/568884048.db2.gz XCBKHQXUHUZDPB-UHFFFAOYSA-N 0 0 422.279 2.197 50 0 HEAARN CCOc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000012647872 568885968 /nfs/dbraw/zinc/88/59/68/568885968.db2.gz PBNNVLIVQDWVCZ-NRFANRHFSA-N 0 0 411.414 2.220 50 0 HEAARN C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3)o2)C1=O ZINC000003362959 568888489 /nfs/dbraw/zinc/88/84/89/568888489.db2.gz OPFZCIBOSWEJQW-HXUWFJFHSA-N 0 0 423.454 2.327 50 0 HEAARN COc1ccc(NC(=O)C(=O)N[C@H](c2nccn2C)c2ccccc2OC)c(OC)c1 ZINC000058130178 568889305 /nfs/dbraw/zinc/88/93/05/568889305.db2.gz FDNHCMNBUZCRIJ-IBGZPJMESA-N 0 0 424.457 2.290 50 0 HEAARN COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(c2ccccc2OC)CC1 ZINC000058139257 568890535 /nfs/dbraw/zinc/89/05/35/568890535.db2.gz JYYVRAYLTAJLFL-UHFFFAOYSA-N 0 0 412.490 2.423 50 0 HEAARN CC(C)CCn1c(=O)c2ccccc2nc1SCC(=O)OCC(=O)NC1CC1 ZINC000003384163 568893056 /nfs/dbraw/zinc/89/30/56/568893056.db2.gz FZNZILCOBDPJBZ-UHFFFAOYSA-N 0 0 403.504 2.357 50 0 HEAARN CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1 ZINC000003390932 568894437 /nfs/dbraw/zinc/89/44/37/568894437.db2.gz HTEFFAFLYBSKGY-UHFFFAOYSA-N 0 0 402.472 2.291 50 0 HEAARN Cc1cc(C)n2nc(SCC(=O)NC(=O)c3ccc(OC(F)F)cc3)nc2n1 ZINC000003402175 568896814 /nfs/dbraw/zinc/89/68/14/568896814.db2.gz ZRIOYUWVAQDGLO-UHFFFAOYSA-N 0 0 407.402 2.391 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1 ZINC000003409561 568897704 /nfs/dbraw/zinc/89/77/04/568897704.db2.gz BIMXMVBHQHPLHW-UHFFFAOYSA-N 0 0 412.467 2.248 50 0 HEAARN Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3ccccc3)n2N)cc1 ZINC000003444529 568904352 /nfs/dbraw/zinc/90/43/52/568904352.db2.gz DYSUIKIGZXSPJH-UHFFFAOYSA-N 0 0 410.503 2.157 50 0 HEAARN C[C@H](Sc1nncn1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003449948 568905282 /nfs/dbraw/zinc/90/52/82/568905282.db2.gz IXKPNOCZOPIDBH-LBPRGKRZSA-N 0 0 403.489 2.034 50 0 HEAARN COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000003491370 568909397 /nfs/dbraw/zinc/90/93/97/568909397.db2.gz DAZLMTIKQLSDCX-UHFFFAOYSA-N 0 0 413.459 2.481 50 0 HEAARN COc1cccc(NC(=O)Cn2ccn3nc(-c4ccc(F)cc4)c(CO)c3c2=O)c1 ZINC000263615644 568910373 /nfs/dbraw/zinc/91/03/73/568910373.db2.gz DJMDECZACONIPA-UHFFFAOYSA-N 0 0 422.416 2.442 50 0 HEAARN COc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000003503103 568910582 /nfs/dbraw/zinc/91/05/82/568910582.db2.gz OQGOPRKOUWSJKN-OAQYLSRUSA-N 0 0 413.430 2.118 50 0 HEAARN O=C(c1nnn2c1CO[C@@H](c1ccc(F)cc1)C2)N1CCN(c2ccccn2)CC1 ZINC000263616235 568910759 /nfs/dbraw/zinc/91/07/59/568910759.db2.gz HSCLTXUNMSGYBP-GOSISDBHSA-N 0 0 408.437 2.046 50 0 HEAARN O=C(NC1CCN(Cc2nnn3c2CO[C@H](c2ccccc2)C3)CC1)c1ccncc1 ZINC000263616139 568911186 /nfs/dbraw/zinc/91/11/86/568911186.db2.gz HIBDXEUMAMPHPV-QFIPXVFZSA-N 0 0 418.501 2.339 50 0 HEAARN CCOC(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 ZINC000263617109 568911331 /nfs/dbraw/zinc/91/13/31/568911331.db2.gz MCQKNRLGJPRVMT-INIZCTEOSA-N 0 0 419.869 2.117 50 0 HEAARN C[C@@]1(c2ccc(-n3cnnn3)cc2)NC(=O)N(Cc2cc(-c3cccs3)on2)C1=O ZINC000058330731 568911932 /nfs/dbraw/zinc/91/19/32/568911932.db2.gz AIBHYMMPXUVCSX-IBGZPJMESA-N 0 0 421.442 2.346 50 0 HEAARN O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1 ZINC000003525530 568912529 /nfs/dbraw/zinc/91/25/29/568912529.db2.gz BDOBPXFRFNBHDK-UHFFFAOYSA-N 0 0 408.501 2.331 50 0 HEAARN CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 ZINC000003556839 568915375 /nfs/dbraw/zinc/91/53/75/568915375.db2.gz HJYHKNFSDQUREL-QHCPKHFHSA-N 0 0 420.469 2.111 50 0 HEAARN CC[C@](C)(CNC(=O)N[C@@H](CN1CCOCC1)c1ccc(C)cc1)N1CCOCC1 ZINC000031162311 568916743 /nfs/dbraw/zinc/91/67/43/568916743.db2.gz ZMKFWSWKFNFETD-JTHBVZDNSA-N 0 0 418.582 2.168 50 0 HEAARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(NS(C)(=O)=O)c1 ZINC000031175192 568917100 /nfs/dbraw/zinc/91/71/00/568917100.db2.gz YTQGJQSJMDGZHN-UHFFFAOYSA-N 0 0 411.430 2.437 50 0 HEAARN CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc([C@@]3(C)NC(=O)NC3=O)c2)cc1 ZINC000083823726 568917607 /nfs/dbraw/zinc/91/76/07/568917607.db2.gz RUQWESXOCNHXBD-WHEQGISXSA-N 0 0 409.442 2.488 50 0 HEAARN CCCc1ncc(CN2CCCC[C@@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)cn1 ZINC000012713881 568917851 /nfs/dbraw/zinc/91/78/51/568917851.db2.gz NGOQWCXOHQLTBQ-LJQANCHMSA-N 0 0 406.494 2.398 50 0 HEAARN C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCc2ccco2)C1=O ZINC000003593300 568918336 /nfs/dbraw/zinc/91/83/36/568918336.db2.gz VWICJBBTFRVKRR-QGZVFWFLSA-N 0 0 406.236 2.126 50 0 HEAARN CN(CC(=O)N[C@H](C(N)=O)c1cccc(Br)c1)c1ccc(Cl)cn1 ZINC000083857509 568920805 /nfs/dbraw/zinc/92/08/05/568920805.db2.gz OMRJEISCJUPAGZ-HNNXBMFYSA-N 0 0 411.687 2.277 50 0 HEAARN CC(C)CNS(=O)(=O)Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1 ZINC000223230609 568927036 /nfs/dbraw/zinc/92/70/36/568927036.db2.gz KXJHDJZGGKJNOO-UHFFFAOYSA-N 0 0 420.516 2.084 50 0 HEAARN COc1ccc(NC(=O)c2ccc(Br)c(S(N)(=O)=O)c2)cc1OC ZINC000031548291 568927964 /nfs/dbraw/zinc/92/79/64/568927964.db2.gz VPEBJQGLXIOSIV-UHFFFAOYSA-N 0 0 415.265 2.366 50 0 HEAARN Cc1nn(CC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c(=O)c2ccccc12 ZINC000012740333 568928717 /nfs/dbraw/zinc/92/87/17/568928717.db2.gz CDTZZKZKCTZCQF-UHFFFAOYSA-N 0 0 413.861 2.488 50 0 HEAARN O=C(NCCCCCCO)NCCCCCCNC(=O)NCCCCCCO ZINC000004017837 568933743 /nfs/dbraw/zinc/93/37/43/568933743.db2.gz KQENCZFKSIFTDZ-UHFFFAOYSA-N 0 0 402.580 2.251 50 0 HEAARN O=C(NCCCn1ccnc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000004040529 568935779 /nfs/dbraw/zinc/93/57/79/568935779.db2.gz XNEHZTCYCXYRSX-HXUWFJFHSA-N 0 0 402.454 2.297 50 0 HEAARN Cc1coc2cc3oc(=O)c(CCC(=O)N[C@H]4CCS(=O)(=O)C4)c(C)c3cc12 ZINC000004046399 568936337 /nfs/dbraw/zinc/93/63/37/568936337.db2.gz YDPSBVMBGBNWIO-ZDUSSCGKSA-N 0 0 403.456 2.392 50 0 biogenic HEAARN Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC1CC1)S(C)(=O)=O ZINC000012749953 568937777 /nfs/dbraw/zinc/93/77/77/568937777.db2.gz UTZUGGUCIPFQDL-UHFFFAOYSA-N 0 0 401.488 2.292 50 0 HEAARN CNC(=O)NC(=O)[C@@H](C)Sc1nnc(N2C[C@H](C)C[C@H](C)C2)n1Cc1ccco1 ZINC000012755660 568942951 /nfs/dbraw/zinc/94/29/51/568942951.db2.gz KCPQKVUXTDJIHK-HZSPNIEDSA-N 0 0 420.539 2.338 50 0 HEAARN COc1cccc(CNC(=O)[C@@H]2CCCN(c3nn4c(nc(C)cc4=O)s3)C2)c1 ZINC000004101846 568942984 /nfs/dbraw/zinc/94/29/84/568942984.db2.gz UZPXAWIVNLGETH-OAHLLOKOSA-N 0 0 413.503 2.001 50 0 HEAARN COc1ccc([C@@H](CO)N(C)C(=O)Nc2ccc(OC)c(-n3nnnc3C)c2)cc1 ZINC000084297343 568945635 /nfs/dbraw/zinc/94/56/35/568945635.db2.gz UHZYKELOTPZCIA-GOSISDBHSA-N 0 0 412.450 2.185 50 0 HEAARN Cn1c(=O)c2c(SCC(=O)c3ccccc3)nc(-c3ccco3)nc2n(C)c1=O ZINC000004139172 568945927 /nfs/dbraw/zinc/94/59/27/568945927.db2.gz KGQQVGPWWUREQA-UHFFFAOYSA-N 0 0 408.439 2.262 50 0 HEAARN Cn1cc(CN2CCCN(C(=O)Nc3ccc(N4CCOCC4)c(F)c3)CC2)cn1 ZINC000084318483 568946209 /nfs/dbraw/zinc/94/62/09/568946209.db2.gz SNEKCNVXYQDXKJ-UHFFFAOYSA-N 0 0 416.501 2.136 50 0 HEAARN CNS(=O)(=O)Cc1ccccc1CNC(=O)c1sc(-c2ccccn2)nc1C ZINC000012764653 568947561 /nfs/dbraw/zinc/94/75/61/568947561.db2.gz XILHJTCAPUYVLU-UHFFFAOYSA-N 0 0 416.528 2.493 50 0 HEAARN C[C@H](NC(=O)Cc1csc(-c2ccccn2)n1)c1ccc(S(N)(=O)=O)cc1 ZINC000012765344 568947827 /nfs/dbraw/zinc/94/78/27/568947827.db2.gz WSUYRJISBWOMPH-LBPRGKRZSA-N 0 0 402.501 2.272 50 0 HEAARN O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N1CCN(c2ccc(F)cc2)CC1 ZINC000084405203 568948556 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CCOCCn1c(=O)c2c(nc3n2cc(C)n3-c2cc(Cl)ccc2C)n(C)c1=O ZINC000004250685 568954785 /nfs/dbraw/zinc/95/47/85/568954785.db2.gz CPRUGNMOTVMVTD-UHFFFAOYSA-N 0 0 415.881 2.445 50 0 HEAARN O=C(CSc1nnc2[nH]c(=O)c(Cc3ccccc3)nn21)Nc1cccc(F)c1 ZINC000004251413 568955148 /nfs/dbraw/zinc/95/51/48/568955148.db2.gz XJEPIBLANKJHKI-UHFFFAOYSA-N 0 0 410.434 2.273 50 0 HEAARN C[C@@H]1CCc2c(sc3ncn(CC(=O)CN4C(=O)c5ccccc5C4=O)c(=O)c32)C1 ZINC000084700308 568956142 /nfs/dbraw/zinc/95/61/42/568956142.db2.gz AZHODOBAESXEJC-GFCCVEGCSA-N 0 0 421.478 2.448 50 0 HEAARN CC[C@H]1CCCCN1C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000004272234 568957183 /nfs/dbraw/zinc/95/71/83/568957183.db2.gz BNMSWOKRJIGYDH-KRWDZBQOSA-N 0 0 411.502 2.474 50 0 HEAARN COc1cccc(N2C[C@@H](NC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2=O)c1 ZINC000004272609 568957524 /nfs/dbraw/zinc/95/75/24/568957524.db2.gz YMFLIXXOBHVHMY-KRWDZBQOSA-N 0 0 412.465 2.471 50 0 HEAARN COC(=O)c1c2c(sc1NC(=O)[C@@H]1COc3ccccc3O1)CN(C(C)=O)CC2 ZINC000004275161 568958064 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422.478 2.328 50 0 HEAARN CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1cnc2ccc(Cl)cc2c1=O ZINC000005084479 568960652 /nfs/dbraw/zinc/96/06/52/568960652.db2.gz DEKQZICTNQEQMO-UHFFFAOYSA-N 0 0 402.813 2.286 50 0 HEAARN CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N ZINC000004313864 568961317 /nfs/dbraw/zinc/96/13/17/568961317.db2.gz ZLQUKLOZNNHIPQ-UHFFFAOYSA-N 0 0 403.295 2.292 50 0 HEAARN COc1ccc(CNC(=O)[C@@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)cc1 ZINC000015672179 568962572 /nfs/dbraw/zinc/96/25/72/568962572.db2.gz SSPRJFPROSKRQH-OAHLLOKOSA-N 0 0 415.519 2.206 50 0 HEAARN CCOC(=O)c1c(C)nc(=O)[nH]c1SCC(=O)Nc1cc(OC)ccc1OC ZINC000004317589 568962681 /nfs/dbraw/zinc/96/26/81/568962681.db2.gz FQZBEBYYCOHFPB-UHFFFAOYSA-N 0 0 407.448 2.003 50 0 HEAARN C[C@H](NC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C)c1ccccc1 ZINC000015673557 568962860 /nfs/dbraw/zinc/96/28/60/568962860.db2.gz HKNIMPKDXDHJDZ-ZDUSSCGKSA-N 0 0 413.455 2.156 50 0 HEAARN O=C(CCc1nnc2ccc(N3CCCC3)nn21)N1CCN(Cc2ccccc2)CC1 ZINC000015678710 568966455 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0 HEAARN O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000004301331 568976438 /nfs/dbraw/zinc/97/64/38/568976438.db2.gz HBTFMZAYDZJSMZ-KSSFIOAISA-N 0 0 400.928 2.162 50 0 HEAARN Cc1noc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)n1 ZINC000015722129 568976881 /nfs/dbraw/zinc/97/68/81/568976881.db2.gz LDGCMKYNFJNUEN-UHFFFAOYSA-N 0 0 419.441 2.158 50 0 HEAARN CCCCc1ccc(-n2c(C)cn3c4c(nc32)n(C)c(=O)n(CCCO)c4=O)cc1 ZINC000004303855 568977226 /nfs/dbraw/zinc/97/72/26/568977226.db2.gz NGNDSDCFIRGURV-UHFFFAOYSA-N 0 0 409.490 2.172 50 0 HEAARN COc1ccc(NC(=O)CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000015725762 568977849 /nfs/dbraw/zinc/97/78/49/568977849.db2.gz XEQQULAXFVMSPL-UHFFFAOYSA-N 0 0 407.467 2.226 50 0 HEAARN CCCC[C@@]1(C)NC(=O)N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O ZINC000008160768 568978953 /nfs/dbraw/zinc/97/89/53/568978953.db2.gz AAOIQKFDXQVMNK-QVKFZJNVSA-N 0 0 402.495 2.351 50 0 HEAARN C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCC(C(=O)N2CCCCCC2)CC1 ZINC000008187835 568980678 /nfs/dbraw/zinc/98/06/78/568980678.db2.gz YYRYPVGIOARGAD-AWEZNQCLSA-N 0 0 406.552 2.289 50 0 HEAARN CC1CCN(c2nn3c(ncc(C(=O)NCc4ccc(F)cc4)c3=O)s2)CC1 ZINC000015732698 568982633 /nfs/dbraw/zinc/98/26/33/568982633.db2.gz XILJDQWCYMNOGR-UHFFFAOYSA-N 0 0 401.467 2.456 50 0 HEAARN O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000008229623 568983535 /nfs/dbraw/zinc/98/35/35/568983535.db2.gz VKHDLSKQNYHHOB-UHFFFAOYSA-N 0 0 412.490 2.118 50 0 HEAARN CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O ZINC000008249759 568985156 /nfs/dbraw/zinc/98/51/56/568985156.db2.gz IGVXXNBGJINLJZ-UHFFFAOYSA-N 0 0 415.515 2.282 50 0 HEAARN COc1ccc(NC(=O)CN(C)C(=O)c2nn(-c3ccccc3F)c(C)cc2=O)cc1 ZINC000012811355 568985511 /nfs/dbraw/zinc/98/55/11/568985511.db2.gz MMCRRRDPKQZXGU-UHFFFAOYSA-N 0 0 424.432 2.399 50 0 HEAARN C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2nnc(-c3ccccc3)o2)C1=O ZINC000008262879 568985652 /nfs/dbraw/zinc/98/56/52/568985652.db2.gz UAZHEVMUEJQIJR-OAQYLSRUSA-N 0 0 406.398 2.475 50 0 HEAARN O=C(c1nn(-c2ccccc2)c(=O)c2ccccc21)N1CCN(C(=O)C2CC2)CC1 ZINC000008262632 568985683 /nfs/dbraw/zinc/98/56/83/568985683.db2.gz PLWXHTGTUGTKMC-UHFFFAOYSA-N 0 0 402.454 2.080 50 0 HEAARN CS(=O)(=O)c1ccc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1 ZINC000008266705 568985994 /nfs/dbraw/zinc/98/59/94/568985994.db2.gz LDECWSVQULFEIE-OAQYLSRUSA-N 0 0 412.467 2.056 50 0 HEAARN CS(=O)(=O)c1ccc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 ZINC000008266694 568986067 /nfs/dbraw/zinc/98/60/67/568986067.db2.gz LDECWSVQULFEIE-NRFANRHFSA-N 0 0 412.467 2.056 50 0 HEAARN CN(C)S(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)c1 ZINC000008291894 568988018 /nfs/dbraw/zinc/98/80/18/568988018.db2.gz XSRUXWBWIGHVKW-SFHVURJKSA-N 0 0 402.472 2.114 50 0 HEAARN Cc1cc(C)n2nc(C(=O)OCC(=O)N3CCC(Cc4ccccc4)CC3)nc2n1 ZINC000006057341 568989711 /nfs/dbraw/zinc/98/97/11/568989711.db2.gz ZGQYJTOHDFUQTK-UHFFFAOYSA-N 0 0 407.474 2.379 50 0 HEAARN CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1c(F)cccc1F ZINC000012818226 568990579 /nfs/dbraw/zinc/99/05/79/568990579.db2.gz DZVTZSZEKZKHBG-ZBEGNZNMSA-N 0 0 414.430 2.055 50 0 HEAARN O=C(CCc1ccccc1)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012421769 568991064 /nfs/dbraw/zinc/99/10/64/568991064.db2.gz JNBZATDFPJDSIL-UHFFFAOYSA-N 0 0 400.500 2.229 50 0 HEAARN Cc1noc(C)c1COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000008325314 568991376 /nfs/dbraw/zinc/99/13/76/568991376.db2.gz YODQUHKDZHHSPZ-UHFFFAOYSA-N 0 0 415.471 2.448 50 0 HEAARN CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(=O)NC1CCCC1 ZINC000008325418 568991388 /nfs/dbraw/zinc/99/13/88/568991388.db2.gz SQWYTVTWFXPRKD-QGZVFWFLSA-N 0 0 423.897 2.406 50 0 HEAARN COc1ccc(C[C@@H](C)NS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)n3C)cc1 ZINC000012446814 568991570 /nfs/dbraw/zinc/99/15/70/568991570.db2.gz SBHYFAIPXPOZHD-CQSZACIVSA-N 0 0 403.504 2.104 50 0 HEAARN CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(-n2cnnn2)cc1 ZINC000008327600 568992317 /nfs/dbraw/zinc/99/23/17/568992317.db2.gz VTXRDMUFEWTDOJ-GOSISDBHSA-N 0 0 410.503 2.461 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/nfs/dbraw/zinc/27/70/82/569277082.db2.gz YNRDHRKNRUKYHJ-HNNXBMFYSA-N 0 0 420.462 2.272 50 0 HEAARN COC(=O)[C@@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F ZINC000002071329 569277602 /nfs/dbraw/zinc/27/76/02/569277602.db2.gz QEXASPKBAFBENR-INIZCTEOSA-N 0 0 403.378 2.435 50 0 HEAARN CC[C@]1(C)NC(=O)N(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)C1=O ZINC000252444045 569285895 /nfs/dbraw/zinc/28/58/95/569285895.db2.gz VXFXAAQJFKCWFO-DJJJIMSYSA-N 0 0 401.492 2.185 50 0 HEAARN Cc1cc(O)c(C(c2ccc3c(c2)OCO3)c2c(O)cc(C)n(C)c2=O)c(=O)n1C ZINC000007596998 569287827 /nfs/dbraw/zinc/28/78/27/569287827.db2.gz OZVBZXRCBNLPFF-UHFFFAOYSA-N 0 0 410.426 2.021 50 0 HEAARN Cc1noc(CCCNC(=O)C[C@H]2NC(=O)N(c3cccc4ccccc43)C2=O)n1 ZINC000252483062 569289175 /nfs/dbraw/zinc/28/91/75/569289175.db2.gz DTMHDAFQMCEYCM-MRXNPFEDSA-N 0 0 407.430 2.300 50 0 HEAARN CCOC(=O)N1CCN(C(=O)C[C@H]2NC(=O)N(c3ccc(C(C)C)cc3)C2=O)CC1 ZINC000252487319 569289343 /nfs/dbraw/zinc/28/93/43/569289343.db2.gz HUGNEWQVOMNLPU-QGZVFWFLSA-N 0 0 416.478 2.130 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)C[C@H]1NC(=O)N(Cc3ccccc3)C1=O)CC2 ZINC000252535853 569292895 /nfs/dbraw/zinc/29/28/95/569292895.db2.gz HAQKCMYGTGJKPX-GOSISDBHSA-N 0 0 423.469 2.304 50 0 HEAARN COC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@H](C)N2S(=O)(=O)c2cnc(-c3ccccc3)nc2)O1 ZINC000252537804 569293219 /nfs/dbraw/zinc/29/32/19/569293219.db2.gz MJVBFNQKBRCDFI-LIRZEXBASA-N 0 0 417.487 2.016 50 0 HEAARN COc1ccc(CCN2C(=O)N[C@H](CC(=O)Nc3nc(C)cs3)C2=O)cc1OC ZINC000252549306 569293999 /nfs/dbraw/zinc/29/39/99/569293999.db2.gz RDHSPSRKZBBIPB-CYBMUJFWSA-N 0 0 418.475 2.165 50 0 HEAARN CC(C)C[C@@H](NC(=O)CCN1C(=O)c2nccnc2C1=O)c1nc2ccccc2[nH]1 ZINC000252569117 569294263 /nfs/dbraw/zinc/29/42/63/569294263.db2.gz WBTLCLKSCBUKAH-OAHLLOKOSA-N 0 0 406.446 2.243 50 0 HEAARN CC(C)[C@@H]1N(C(=O)N2CCOCC2)CCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000007660502 569299384 /nfs/dbraw/zinc/29/93/84/569299384.db2.gz HBAUAPZMAZLICZ-MRXNPFEDSA-N 0 0 401.916 2.081 50 0 HEAARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1 ZINC000007681694 569300407 /nfs/dbraw/zinc/30/04/07/569300407.db2.gz KZPWMSPLNIDLSR-UHFFFAOYSA-N 0 0 414.336 2.160 50 0 HEAARN COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000007725846 569303251 /nfs/dbraw/zinc/30/32/51/569303251.db2.gz ZCXVJDDAXHWSLX-UHFFFAOYSA-N 0 0 402.472 2.269 50 0 HEAARN C[C@H](Sc1nnc(C2CC2)n1C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000007778543 569308887 /nfs/dbraw/zinc/30/88/87/569308887.db2.gz QZYSXQAULVWVBB-QMMMGPOBSA-N 0 0 413.425 2.345 50 0 HEAARN C[C@@H](Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccccc1F ZINC000007779624 569309381 /nfs/dbraw/zinc/30/93/81/569309381.db2.gz NAUXQYRKASKKIN-CQSZACIVSA-N 0 0 407.467 2.286 50 0 HEAARN COc1ccc(OCC(=O)OCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1 ZINC000007789256 569310444 /nfs/dbraw/zinc/31/04/44/569310444.db2.gz NCBSUZHCHCIMKH-UHFFFAOYSA-N 0 0 401.371 2.187 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1 ZINC000007805239 569311804 /nfs/dbraw/zinc/31/18/04/569311804.db2.gz BWNIJTWFMMUVJG-UHFFFAOYSA-N 0 0 408.907 2.424 50 0 HEAARN CCC(=O)Nc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 ZINC000007806899 569311858 /nfs/dbraw/zinc/31/18/58/569311858.db2.gz AUGODKJEPNEVME-ZDUSSCGKSA-N 0 0 408.410 2.446 50 0 HEAARN CCOC(=O)[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1 ZINC000195529594 569312006 /nfs/dbraw/zinc/31/20/06/569312006.db2.gz FCJRLWIEYAIVAC-OLZOCXBDSA-N 0 0 416.927 2.442 50 0 HEAARN C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)N1CCNC1=O ZINC000007833739 569314014 /nfs/dbraw/zinc/31/40/14/569314014.db2.gz HUDXOGTZGBQAHR-SWLSCSKDSA-N 0 0 419.482 2.296 50 0 HEAARN CCN(C(=O)COC(=O)c1cc(Cl)nc2ccccc21)[C@H]1CCS(=O)(=O)C1 ZINC000007887037 569315288 /nfs/dbraw/zinc/31/52/88/569315288.db2.gz NIMNBELIIFSLRP-LBPRGKRZSA-N 0 0 410.879 2.081 50 0 HEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252676571 569319646 /nfs/dbraw/zinc/31/96/46/569319646.db2.gz XLNSHTDHUDVBFU-HXUWFJFHSA-N 0 0 420.490 2.417 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000013718974 569357054 /nfs/dbraw/zinc/35/70/54/569357054.db2.gz LRJOMUJRLNCICJ-KSFWRXLCSA-N 0 0 402.487 2.128 50 0 biogenic HEAARN O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccoc1)N1CCSCC1 ZINC000253394527 569365178 /nfs/dbraw/zinc/36/51/78/569365178.db2.gz BFZBMPLETKWQOA-QGZVFWFLSA-N 0 0 407.923 2.456 50 0 HEAARN COc1cccc2c1ccn2CCCNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O ZINC000253404071 569365808 /nfs/dbraw/zinc/36/58/08/569365808.db2.gz HQNCVXIDSSCWQG-SFHVURJKSA-N 0 0 420.469 2.297 50 0 biogenic HEAARN O=C(c1cnc(O[C@@H]2CCOC2)c(Cl)c1)N1CCC(Oc2cnccn2)CC1 ZINC000253408894 569366363 /nfs/dbraw/zinc/36/63/63/569366363.db2.gz YWQAPVQULSSKAL-OAHLLOKOSA-N 0 0 404.854 2.376 50 0 HEAARN COc1ccc([C@H]2[C@H](C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)cc1 ZINC000253409412 569366395 /nfs/dbraw/zinc/36/63/95/569366395.db2.gz LUMCXWNBZRTCQR-KTASIVBBSA-N 0 0 421.497 2.022 50 0 biogenic HEAARN COC(=O)c1c(C)c(C(C)=O)[nH]c1CC(=O)N1CC[C@H](NC(=O)OC(C)(C)C)[C@H]1C ZINC000253419843 569367804 /nfs/dbraw/zinc/36/78/04/569367804.db2.gz AUUKRVGFKWZREE-OCCSQVGLSA-N 0 0 421.494 2.369 50 0 HEAARN COc1ccc(C(=O)NC[C@H](CO)C(C)C)cc1S(=O)(=O)N1CCCCCC1 ZINC000253420221 569367827 /nfs/dbraw/zinc/36/78/27/569367827.db2.gz OCPRQAHHJOIEGP-QGZVFWFLSA-N 0 0 412.552 2.254 50 0 HEAARN COc1ccc(CCn2c(C)cc(C(=O)CN(C)S(=O)(=O)N(C)C)c2C)cc1 ZINC000253429926 569368647 /nfs/dbraw/zinc/36/86/47/569368647.db2.gz OWXJKNQXGYBBQJ-UHFFFAOYSA-N 0 0 407.536 2.277 50 0 HEAARN CN(C)c1nc(N(C)C)nc(N(C#N)CCOc2ccc(Br)cc2)n1 ZINC000002317222 569373197 /nfs/dbraw/zinc/37/31/97/569373197.db2.gz CSZSCKFYYOGHRV-UHFFFAOYSA-N 0 0 406.288 2.133 50 0 HEAARN O=C([C@@H]1C[C@@H]1c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000027576954 569374848 /nfs/dbraw/zinc/37/48/48/569374848.db2.gz DGDUZMKRPZIHKB-OPYAIIAOSA-N 0 0 410.445 2.440 50 0 HEAARN Cc1ccccc1N1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(F)c2)CC1 ZINC000055036921 569376248 /nfs/dbraw/zinc/37/62/48/569376248.db2.gz RJJAKCWXLTZHBM-QFIPXVFZSA-N 0 0 424.520 2.173 50 0 HEAARN Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)Nc1ccc2c(c1)nc(CO)n2C ZINC000252480200 569387580 /nfs/dbraw/zinc/38/75/80/569387580.db2.gz BXVFCPBXVKIISP-MRXNPFEDSA-N 0 0 410.474 2.275 50 0 HEAARN COc1cc(Br)c(OC)c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000027673195 569389561 /nfs/dbraw/zinc/38/95/61/569389561.db2.gz BGNNHJICNZDSAH-UHFFFAOYSA-N 0 0 415.265 2.366 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2N)cc1 ZINC000002383402 569391621 /nfs/dbraw/zinc/39/16/21/569391621.db2.gz ACKFHJXBTAZZCB-UHFFFAOYSA-N 0 0 400.439 2.487 50 0 HEAARN CN(C)c1nc(-n2cnc(SCCOc3ccccc3)n2)nc(N2CCCC2)n1 ZINC000027738914 569392340 /nfs/dbraw/zinc/39/23/40/569392340.db2.gz SBQFDOLWLXMMPZ-UHFFFAOYSA-N 0 0 412.523 2.290 50 0 HEAARN O=C(CCN1CCOC1=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 ZINC000055194427 569393042 /nfs/dbraw/zinc/39/30/42/569393042.db2.gz NVRMFWRGBZWKSG-UHFFFAOYSA-N 0 0 400.262 2.120 50 0 HEAARN Cc1cc(C)cc(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)c1 ZINC000013001214 569406380 /nfs/dbraw/zinc/40/63/80/569406380.db2.gz WHQZXLGZILYYID-UHFFFAOYSA-N 0 0 402.516 2.395 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)COc1ccccc1C ZINC000013005168 569406506 /nfs/dbraw/zinc/40/65/06/569406506.db2.gz USCBRCBUNDFUCP-UHFFFAOYSA-N 0 0 420.487 2.114 50 0 HEAARN COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1 ZINC000013038157 569407696 /nfs/dbraw/zinc/40/76/96/569407696.db2.gz QOIFDXNCAIZEPZ-UHFFFAOYSA-N 0 0 423.922 2.294 50 0 HEAARN CCN(CC)C(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000013061512 569408347 /nfs/dbraw/zinc/40/83/47/569408347.db2.gz GMSDEZGLVCYQDY-UHFFFAOYSA-N 0 0 412.490 2.158 50 0 HEAARN CCOC(=O)CNC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC2 ZINC000013356077 569411412 /nfs/dbraw/zinc/41/14/12/569411412.db2.gz OLNZTMNEICMJGY-UHFFFAOYSA-N 0 0 403.460 2.123 50 0 HEAARN CCN(C(=O)CNc1cccc(C)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000007953823 569414081 /nfs/dbraw/zinc/41/40/81/569414081.db2.gz OFHRIFSDYGRBAW-UHFFFAOYSA-N 0 0 421.501 2.249 50 0 HEAARN CCOCCCNc1nnc(S(=O)(=O)[C@@H](C)c2nnc(CC(C)C)o2)s1 ZINC000078806339 569420561 /nfs/dbraw/zinc/42/05/61/569420561.db2.gz PDMOMKSCPQKJEO-NSHDSACASA-N 0 0 403.530 2.493 50 0 HEAARN Cc1ccc(C(=O)N[C@@H](C(=O)N(C)C[C@@H](O)COCCOC(C)C)C(C)C)cc1 ZINC000078987022 569422845 /nfs/dbraw/zinc/42/28/45/569422845.db2.gz YMOSIOVKIJYKAW-WOJBJXKFSA-N 0 0 408.539 2.010 50 0 HEAARN Cc1ccc(C(=O)N[C@@H](C(=O)N(C)C[C@H](O)COCCOC(C)C)C(C)C)cc1 ZINC000078987012 569422940 /nfs/dbraw/zinc/42/29/40/569422940.db2.gz YMOSIOVKIJYKAW-VQTJNVASSA-N 0 0 408.539 2.010 50 0 HEAARN CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc(F)c1C(=O)OC ZINC000079098245 569427334 /nfs/dbraw/zinc/42/73/34/569427334.db2.gz PWBFENKMCDOFTB-UHFFFAOYSA-N 0 0 414.480 2.001 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc4c3ccn4C)CC2)cc1 ZINC000079477262 569431680 /nfs/dbraw/zinc/43/16/80/569431680.db2.gz ALOISXMQUIZPKF-UHFFFAOYSA-N 0 0 413.499 2.334 50 0 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HEAARN CC(C)Cc1nnc(NC(=O)CNC(=O)N2CCN(c3ccccc3)CC2)s1 ZINC000044900982 519469062 /nfs/dbraw/zinc/46/90/62/519469062.db2.gz SATHHLZWWZYKDR-UHFFFAOYSA-N 0 0 402.524 2.207 50 0 HEAARN CC(C)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1 ZINC000032759785 519842562 /nfs/dbraw/zinc/84/25/62/519842562.db2.gz DJAZYMROFUIYEE-UHFFFAOYSA-N 0 0 401.488 2.183 50 0 HEAARN CCCNC(=O)CN1CCC(NC(=O)c2ccc(F)cc2Br)CC1 ZINC000031932824 519875699 /nfs/dbraw/zinc/87/56/99/519875699.db2.gz AJHHLVLQFQVTPV-UHFFFAOYSA-N 0 0 400.292 2.309 50 0 HEAARN CCCNC(=O)c1ccc2c(c1)nc(N1CCOCC1)n(-c1cccc(OC)c1)c2=O ZINC000032945116 519900147 /nfs/dbraw/zinc/90/01/47/519900147.db2.gz BMVSYKJKJRBWLK-UHFFFAOYSA-N 0 0 422.485 2.371 50 0 HEAARN CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1cccs1 ZINC000020559019 520510822 /nfs/dbraw/zinc/51/08/22/520510822.db2.gz MHHCWKRJCZNUHM-QGZVFWFLSA-N 0 0 421.519 2.194 50 0 HEAARN CCOC(=O)C1C(Cn2cnc3ccccc3c2=O)=NC(=O)N[C@H]1c1ccccc1 ZINC000032745093 520527984 /nfs/dbraw/zinc/52/79/84/520527984.db2.gz GJEGOHFEIHKKJQ-IBGZPJMESA-N 0 0 404.426 2.268 50 0 HEAARN CCOC(=O)c1ccc(-n2c(=O)c(C(=O)NC(C)=O)cc3c2CC(C)(C)CC3=O)cc1 ZINC000032955212 521461208 /nfs/dbraw/zinc/46/12/08/521461208.db2.gz OGDJGSGXKJZBOU-UHFFFAOYSA-N 0 0 424.453 2.446 50 0 HEAARN CCc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O ZINC000000893805 521848855 /nfs/dbraw/zinc/84/88/55/521848855.db2.gz PZNDJINZJIKLPD-UHFFFAOYSA-N 0 0 401.532 2.364 50 0 HEAARN CCc1ccccc1NC(=O)CN1CCN(C(=O)Cc2cn3ccsc3n2)CC1 ZINC000036387057 521870519 /nfs/dbraw/zinc/87/05/19/521870519.db2.gz JJQRVSZKRBKTIB-UHFFFAOYSA-N 0 0 411.531 2.284 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1ccc(Cl)cc1 ZINC000008608279 521993409 /nfs/dbraw/zinc/99/34/09/521993409.db2.gz CYPDGQCFDLCITF-UHFFFAOYSA-N 0 0 422.898 2.157 50 0 HEAARN COc1cc(C=O)cc(I)c1OCC(=O)NCc1ccco1 ZINC000020285195 522311904 /nfs/dbraw/zinc/31/19/04/522311904.db2.gz UGTYDFGOWLNADT-UHFFFAOYSA-N 0 0 415.183 2.401 50 0 HEAARN COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N2CCN(c3ccccc3)CC2)n1 ZINC000044890863 522597560 /nfs/dbraw/zinc/59/75/60/522597560.db2.gz YLKFBFNXNMIREI-UHFFFAOYSA-N 0 0 422.460 2.407 50 0 HEAARN COc1cc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc(OC)c1 ZINC000032682177 522675630 /nfs/dbraw/zinc/67/56/30/522675630.db2.gz POPGUAFUUJREHA-UHFFFAOYSA-N 0 0 423.404 2.377 50 0 HEAARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(S(=O)(=O)N1CCOCC1)CC2 ZINC000032900008 523051242 /nfs/dbraw/zinc/05/12/42/523051242.db2.gz XOOVUNRSQBTOMY-NRFANRHFSA-N 0 0 418.515 2.228 50 0 HEAARN COCc1n[nH]c(-n2ccc3nc4ncnn4c(-c4ccc(Cl)cc4)c3c2=O)n1 ZINC000040268824 523162219 /nfs/dbraw/zinc/16/22/19/523162219.db2.gz HBUOVHAOTIZGQS-UHFFFAOYSA-N 0 0 408.809 2.013 50 0 HEAARN COC(=O)CNC(=O)Cc1ccc(NC(=O)c2cccnc2N2CCCCC2)cc1 ZINC000044584253 523194423 /nfs/dbraw/zinc/19/44/23/523194423.db2.gz MICDPVXHFBHKJK-UHFFFAOYSA-N 0 0 410.474 2.156 50 0 HEAARN COCc1nn2c(nnc(C(=O)OC)c2CC(=O)OC)c1-c1cccc(Cl)c1 ZINC000040385249 523248175 /nfs/dbraw/zinc/24/81/75/523248175.db2.gz RDDUYPYSXQABPY-UHFFFAOYSA-N 0 0 404.810 2.093 50 0 HEAARN COCc1nn2c(nnc3c2ccn(NC(=O)C(C)C)c3=O)c1-c1ccc(F)cc1 ZINC000040392288 523250329 /nfs/dbraw/zinc/25/03/29/523250329.db2.gz PCLUAZWYFTYCCB-UHFFFAOYSA-N 0 0 410.409 2.118 50 0 HEAARN COCc1nnc(NC(=O)c2sc(N(C[C@H]3CCCO3)C(C)=O)nc2C)s1 ZINC000044901006 523252646 /nfs/dbraw/zinc/25/26/46/523252646.db2.gz NCECBHNVECLXCO-LLVKDONJSA-N 0 0 411.509 2.234 50 0 HEAARN CON(C)C[C@H](O)Cn1cc(NC(=O)[C@H]2C[C@@H]2c2ccc(Br)cc2)cn1 ZINC000241326136 523295847 /nfs/dbraw/zinc/29/58/47/523295847.db2.gz LZNAWPGBYVYAHT-BBWFWOEESA-N 0 0 423.311 2.242 50 0 HEAARN COC(=O)C[C@H](NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)c1ccc(C)cc1 ZINC000031953932 523332128 /nfs/dbraw/zinc/33/21/28/523332128.db2.gz ZGWCWOBGGNUHDX-SFHVURJKSA-N 0 0 409.442 2.221 50 0 HEAARN COc1ccc(-n2nnc3c2ncn(Cc2nc(-c4ccc(C)cc4)no2)c3=O)cc1 ZINC000044166578 523355654 /nfs/dbraw/zinc/35/56/54/523355654.db2.gz PJNBTRGPYNKNQY-UHFFFAOYSA-N 0 0 415.413 2.393 50 0 HEAARN CN(Cc1ccccc1N1CCOCC1)C(=O)NC1CCN(C(=O)C2CC2)CC1 ZINC000032803014 523374610 /nfs/dbraw/zinc/37/46/10/523374610.db2.gz GZPXLWQCLRNLOA-UHFFFAOYSA-N 0 0 400.523 2.066 50 0 HEAARN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N1Cc2ccccc2C1=O ZINC000032124133 523594734 /nfs/dbraw/zinc/59/47/34/523594734.db2.gz SHSRDVAAMUKXAD-VBKZILBWSA-N 0 0 405.454 2.413 50 0 biogenic HEAARN COc1ccc(C(=O)N2CCN3CCCC[C@@H]3C2)cc1S(=O)(=O)NC1CCCC1 ZINC000032824263 523653581 /nfs/dbraw/zinc/65/35/81/523653581.db2.gz VEHXNKRZTODFNP-GOSISDBHSA-N 0 0 421.563 2.226 50 0 HEAARN CCc1[nH]c(C(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c(C)c1C(=O)OC ZINC000032901178 523657943 /nfs/dbraw/zinc/65/79/43/523657943.db2.gz YDXPTZXHRRYMCX-UHFFFAOYSA-N 0 0 413.474 2.075 50 0 HEAARN COC(=O)[C@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(OC)c1 ZINC000032124517 523900262 /nfs/dbraw/zinc/90/02/62/523900262.db2.gz MELGKIISZCKDQQ-FUHWJXTLSA-N 0 0 418.519 2.370 50 0 biogenic HEAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccccn1 ZINC000032124079 523910439 /nfs/dbraw/zinc/91/04/39/523910439.db2.gz SBNUYFPHGYZBSJ-ICSRJNTNSA-N 0 0 405.458 2.246 50 0 biogenic HEAARN COCCNS(=O)(=O)c1ccc(C(=O)N2CCCc3cc(OC)ccc32)cc1 ZINC000032905124 523960004 /nfs/dbraw/zinc/96/00/04/523960004.db2.gz ADAJMYGGZVDSFR-UHFFFAOYSA-N 0 0 404.488 2.213 50 0 HEAARN COc1ccc(CCNC(=O)[C@H]2CCCN(c3ccc4nnc(C)n4n3)C2)cc1OC ZINC000032091355 523967201 /nfs/dbraw/zinc/96/72/01/523967201.db2.gz ZINSDGUUBXCRJE-KRWDZBQOSA-N 0 0 424.505 2.025 50 0 HEAARN CN(C)C(=O)[C@@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1 ZINC000032829074 524010580 /nfs/dbraw/zinc/01/05/80/524010580.db2.gz OPLQWDNSDIWYNL-SFHVURJKSA-N 0 0 402.472 2.213 50 0 HEAARN CN(C)C(=O)[C@H]1CCCN1c1nc(CN2CCOCC2)nc2sc3c(c21)CCC3 ZINC000032853541 524016482 /nfs/dbraw/zinc/01/64/82/524016482.db2.gz TUCSXALFEIFXCY-OAHLLOKOSA-N 0 0 415.563 2.069 50 0 HEAARN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccn1)N(CCN1CCOCC1)C3=O ZINC000020308198 524098905 /nfs/dbraw/zinc/09/89/05/524098905.db2.gz SVWALKJRCMJMHI-FQEVSTJZSA-N 0 0 405.454 2.374 50 0 HEAARN Cc1cc(C(=O)NCc2nncn2-c2ccccc2)cc(S(=O)(=O)N(C)C)c1C ZINC000032912057 524114527 /nfs/dbraw/zinc/11/45/27/524114527.db2.gz IVEIVRKCEXGCPZ-UHFFFAOYSA-N 0 0 413.503 2.064 50 0 HEAARN Cc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000032771392 524173949 /nfs/dbraw/zinc/17/39/49/524173949.db2.gz ANLSKOPDXOOTNL-UHFFFAOYSA-N 0 0 416.499 2.303 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000032106673 524225418 /nfs/dbraw/zinc/22/54/18/524225418.db2.gz LQZXDWYEBGGCGS-CYBMUJFWSA-N 0 0 401.850 2.456 50 0 HEAARN Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1 ZINC000032731111 524276416 /nfs/dbraw/zinc/27/64/16/524276416.db2.gz RSXQRNICSWYMMX-UHFFFAOYSA-N 0 0 418.501 2.281 50 0 HEAARN COc1ccccc1Nc1nnc(SCC(=O)N[C@@H]2CCCCNC2=O)s1 ZINC000032912834 524652798 /nfs/dbraw/zinc/65/27/98/524652798.db2.gz DRSNYLPTCULWAF-GFCCVEGCSA-N 0 0 407.521 2.167 50 0 HEAARN COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)N(C)[C@H]2CCOC2)c1 ZINC000076929828 524926108 /nfs/dbraw/zinc/92/61/08/524926108.db2.gz WHUQHOFQZCPHER-INIZCTEOSA-N 0 0 402.491 2.336 50 0 HEAARN C[C@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)c1ccccc1 ZINC000032946764 524979554 /nfs/dbraw/zinc/97/95/54/524979554.db2.gz JLHNFLNCDLBYMY-LBPRGKRZSA-N 0 0 404.517 2.190 50 0 HEAARN COc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NCCCOC(C)C)cc1 ZINC000032731287 525073559 /nfs/dbraw/zinc/07/35/59/525073559.db2.gz XMFQRXYZWZNBIC-GOSISDBHSA-N 0 0 400.541 2.320 50 0 HEAARN C[C@@H](NC(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccc2c(c1)OCO2 ZINC000022806484 525107374 /nfs/dbraw/zinc/10/73/74/525107374.db2.gz NBUCWXJYVCVPGK-QGZVFWFLSA-N 0 0 423.513 2.345 50 0 HEAARN Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1 ZINC000019867734 525177112 /nfs/dbraw/zinc/17/71/12/525177112.db2.gz QUPUKSIFDBVHEZ-UHFFFAOYSA-N 0 0 415.515 2.274 50 0 HEAARN COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)CCO3)N2CCOCC2)cc1OC ZINC000031898307 525186744 /nfs/dbraw/zinc/18/67/44/525186744.db2.gz GDKMMJGSBLIQLT-LJQANCHMSA-N 0 0 412.486 2.442 50 0 HEAARN CS(=O)(=O)c1ccc(NC(=O)c2cc(Br)ccc2-n2cnnn2)cc1 ZINC000041098121 525256149 /nfs/dbraw/zinc/25/61/49/525256149.db2.gz PLAZRSGGNFHFBN-UHFFFAOYSA-N 0 0 422.264 2.081 50 0 HEAARN CC(=O)c1ccc(N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1 ZINC000003019887 534847081 /nfs/dbraw/zinc/84/70/81/534847081.db2.gz JHZMYWAIVBGAFJ-UHFFFAOYSA-N 0 0 405.454 2.224 50 0 HEAARN CC(=O)c1ccc(N2CCN(C(=O)CNC(=O)NCc3ccccc3)CC2)c(F)c1 ZINC000011008996 534847485 /nfs/dbraw/zinc/84/74/85/534847485.db2.gz FEBFKCTUYXWYMN-UHFFFAOYSA-N 0 0 412.465 2.176 50 0 HEAARN COc1ccc([C@H](NC(=O)[C@@H]2CCCN(c3cnccn3)C2)c2nccn2C)cc1 ZINC000032777818 525370051 /nfs/dbraw/zinc/37/00/51/525370051.db2.gz JMCFZAFAILXYKC-XLIONFOSSA-N 0 0 406.490 2.341 50 0 HEAARN COc1ccc([C@H]2CCCN2C(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)cc1OC ZINC000032770902 525407990 /nfs/dbraw/zinc/40/79/90/525407990.db2.gz DVRWLGULAIHOLW-RTBURBONSA-N 0 0 422.485 2.488 50 0 HEAARN Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc2)cc1 ZINC000054003054 525491148 /nfs/dbraw/zinc/49/11/48/525491148.db2.gz BTZOBFGEFSRXJL-IBGZPJMESA-N 0 0 400.500 2.367 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNS(=O)(=O)c2cccnc2)cc1 ZINC000044225254 525528741 /nfs/dbraw/zinc/52/87/41/525528741.db2.gz UAJHXNLGOBJAMZ-KRWDZBQOSA-N 0 0 423.560 2.302 50 0 HEAARN CSCC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)NC1CCCC1 ZINC000032089299 525589744 /nfs/dbraw/zinc/58/97/44/525589744.db2.gz JLWQJQUUJLZXAC-YJBOKZPZSA-N 0 0 403.548 2.336 50 0 HEAARN Cc1ccc([C@H](CN2CCOCC2)NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000024097219 525954406 /nfs/dbraw/zinc/95/44/06/525954406.db2.gz VKYKKEPSJYBWHN-IBGZPJMESA-N 0 0 418.515 2.118 50 0 HEAARN C[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)n1nnc2ccccc2c1=O ZINC000044450502 525980611 /nfs/dbraw/zinc/98/06/11/525980611.db2.gz SANAOLVRHUEQNY-RUJXFNLJSA-N 0 0 403.486 2.210 50 0 HEAARN CSc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3)c2=O)c1 ZINC000040478182 526117182 /nfs/dbraw/zinc/11/71/82/526117182.db2.gz ZMQGXMIULCSMNE-UHFFFAOYSA-N 0 0 406.471 2.397 50 0 HEAARN Cc1ccc(C(=O)c2ccccc2C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1 ZINC000032754755 526241776 /nfs/dbraw/zinc/24/17/76/526241776.db2.gz HNGIZFSPOANNGZ-UHFFFAOYSA-N 0 0 400.500 2.380 50 0 HEAARN Cc1nnc(NC(=O)[C@H](C)NC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1 ZINC000044900851 526367274 /nfs/dbraw/zinc/36/72/74/526367274.db2.gz KDAJEGLQXIBDBG-NSHDSACASA-N 0 0 408.915 2.359 50 0 HEAARN O=C(OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1)c1ccccc1-n1cnnn1 ZINC000040161753 526431287 /nfs/dbraw/zinc/43/12/87/526431287.db2.gz UZLNWUREXUJNTE-UHFFFAOYSA-N 0 0 416.319 2.275 50 0 HEAARN O=C([C@H](c1ccccc1)n1cnnn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000072404953 526523783 /nfs/dbraw/zinc/52/37/83/526523783.db2.gz RREBMPOLDFUYNW-KRWDZBQOSA-N 0 0 417.395 2.025 50 0 HEAARN O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCc2ccccc21 ZINC000032102627 526562192 /nfs/dbraw/zinc/56/21/92/526562192.db2.gz PMPZNQIEDMGCTR-INIZCTEOSA-N 0 0 407.426 2.410 50 0 HEAARN Cc1oc(C(=O)Nc2cccc(N3CCNC3=O)c2)cc1S(=O)(=O)N1CCCC1 ZINC000044574416 526761256 /nfs/dbraw/zinc/76/12/56/526761256.db2.gz OTRUPYRTQJFPIG-UHFFFAOYSA-N 0 0 418.475 2.154 50 0 HEAARN NC(=O)[C@@H]1CCCCN1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000032751441 526960427 /nfs/dbraw/zinc/96/04/27/526960427.db2.gz UAQMERLALRIXIF-QFIPXVFZSA-N 0 0 420.557 2.260 50 0 HEAARN Cn1c(C(=O)NCCNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc2ccccc21 ZINC000032095565 527043202 /nfs/dbraw/zinc/04/32/02/527043202.db2.gz MWIRBYVWCYLTSS-KRWDZBQOSA-N 0 0 404.470 2.077 50 0 HEAARN O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NC[C@@H]1CCCO1 ZINC000009670574 527056862 /nfs/dbraw/zinc/05/68/62/527056862.db2.gz KCBCXCDOKNFQAS-ZDUSSCGKSA-N 0 0 419.894 2.150 50 0 HEAARN O=C1c2ccccc2C(=O)N1CCc1nnn(Cc2coc(-c3ccccc3)n2)n1 ZINC000032759816 527131724 /nfs/dbraw/zinc/13/17/24/527131724.db2.gz QWCNUZOXLMSWGC-UHFFFAOYSA-N 0 0 400.398 2.215 50 0 HEAARN O=C(Cc1csc(COc2ccc(Cl)cc2)n1)N[C@H]1CCS(=O)(=O)C1 ZINC000031612717 527337098 /nfs/dbraw/zinc/33/70/98/527337098.db2.gz VHHZHULKMGXFQY-LBPRGKRZSA-N 0 0 400.909 2.221 50 0 HEAARN O=C(Cn1cnc2nc(N3CCCC3)sc2c1=O)NCc1ccc(Cl)cc1 ZINC000045970597 527405487 /nfs/dbraw/zinc/40/54/87/527405487.db2.gz PMSMMSKZNZTVAW-UHFFFAOYSA-N 0 0 403.895 2.423 50 0 HEAARN O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(CN2C(=O)CNC2=O)c1 ZINC000042124728 527407219 /nfs/dbraw/zinc/40/72/19/527407219.db2.gz LLADMXDRRXCKMD-UHFFFAOYSA-N 0 0 406.442 2.227 50 0 HEAARN O=C(Cn1nc(-c2ccccc2F)ccc1=O)Nc1nnc([C@H]2CCCO2)s1 ZINC000044921794 527413715 /nfs/dbraw/zinc/41/37/15/527413715.db2.gz ZLDANVRABYAHCE-CQSZACIVSA-N 0 0 401.423 2.391 50 0 HEAARN O=C(Cn1nnc2ccccc21)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1 ZINC000077100899 527430952 /nfs/dbraw/zinc/43/09/52/527430952.db2.gz FXCSZICQPUCPTD-UHFFFAOYSA-N 0 0 414.473 2.187 50 0 HEAARN O=C(Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(Cc2cccc(F)c2)C1 ZINC000072303424 527462606 /nfs/dbraw/zinc/46/26/06/527462606.db2.gz LPOSHOOILPGRAI-SJLPKXTDSA-N 0 0 420.510 2.233 50 0 HEAARN O=c1[nH]c(CN2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)nc2ccsc21 ZINC000023806011 527496517 /nfs/dbraw/zinc/49/65/17/527496517.db2.gz VGLWAVWJLDVFQG-NTUHNPAUSA-N 0 0 416.528 2.103 50 0 HEAARN O=C(NCCCN1CCOCC1)c1csc(NC(=O)c2ccc(F)c(F)c2)n1 ZINC000040355642 527673160 /nfs/dbraw/zinc/67/31/60/527673160.db2.gz YAYCKEJHUQBABJ-UHFFFAOYSA-N 0 0 410.446 2.126 50 0 HEAARN CCCCn1c(=O)c2c3c(sc2nc1N1CCN(C(=O)COC)CC1)CCCC3 ZINC000012321553 535132823 /nfs/dbraw/zinc/13/28/23/535132823.db2.gz NSTBVTZWSGIDHQ-UHFFFAOYSA-N 0 0 418.563 2.432 50 0 HEAARN CCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(OC)ccc2OC)n(C)c1=O ZINC000005252047 535580044 /nfs/dbraw/zinc/58/00/44/535580044.db2.gz RLAHDLMFTYRUEN-ZDUSSCGKSA-N 0 0 413.478 2.112 50 0 HEAARN CCc1ccc(OCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000000624367 536191420 /nfs/dbraw/zinc/19/14/20/536191420.db2.gz UMOQMEOBFHIPHI-UHFFFAOYSA-N 0 0 417.531 2.348 50 0 HEAARN CN1C(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C(=O)C12CCCCC2 ZINC000007097242 536321031 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COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc32)c(OC)c1 ZINC000003665288 557497588 /nfs/dbraw/zinc/49/75/88/557497588.db2.gz QBSBONUDKGMFGN-UHFFFAOYSA-N 0 0 422.488 2.016 50 0 HEAARN COc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000004156556 557521246 /nfs/dbraw/zinc/52/12/46/557521246.db2.gz QWZASYGGEXFFEY-RNEXODBNSA-N 0 0 413.470 2.477 50 0 HEAARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCCCN1C(=O)CCC1=O ZINC000004196163 557527839 /nfs/dbraw/zinc/52/78/39/557527839.db2.gz DWWJGHIZZFLNEP-UHFFFAOYSA-N 0 0 406.435 2.138 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 ZINC000004313857 557539888 /nfs/dbraw/zinc/53/98/88/557539888.db2.gz HKJUPDWVOAUPPE-UHFFFAOYSA-N 0 0 406.460 2.277 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 ZINC000004332837 557542829 /nfs/dbraw/zinc/54/28/29/557542829.db2.gz YMMSIPMOCYXKSJ-UHFFFAOYSA-N 0 0 411.505 2.005 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1 ZINC000004413921 557553029 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424.457 2.093 50 0 HEAARN CCc1ccc(N2C[C@@H](C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1 ZINC000016045773 558770399 /nfs/dbraw/zinc/77/03/99/558770399.db2.gz XYIGISMTGWEKLW-KRWDZBQOSA-N 0 0 424.453 2.190 50 0 HEAARN CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1n[nH]c(=O)n1Cc1ccccc1 ZINC000016051094 558770969 /nfs/dbraw/zinc/77/09/69/558770969.db2.gz PSBJAFXQKRASNP-UHFFFAOYSA-N 0 0 423.498 2.476 50 0 HEAARN CC[C@@H]1CN(C(=O)Cc2c(C)nc3nc(SC)nn3c2C)[C@@H](CC)CN1C(C)=O ZINC000072309236 558772589 /nfs/dbraw/zinc/77/25/89/558772589.db2.gz LFLQDFMPCINZGB-CVEARBPZSA-N 0 0 418.567 2.253 50 0 HEAARN COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)N2CCN(C)CC2)cc1OC ZINC000016115507 558772645 /nfs/dbraw/zinc/77/26/45/558772645.db2.gz CXHYJSPLWIYVLL-DTQAZKPQSA-N 0 0 415.515 2.310 50 0 HEAARN O=C(NCc1ccccc1Cl)[C@@H]1[C@H]2C(=O)N(Cc3cccnc3)C[C@@]23C=C[C@@H]1O3 ZINC000097914486 558772712 /nfs/dbraw/zinc/77/27/12/558772712.db2.gz VLCDRQMDUDUBPJ-OZIGNCPNSA-N 0 0 409.873 2.333 50 0 biogenic HEAARN Cc1cc(CC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c(C)s1 ZINC000072309603 558773489 /nfs/dbraw/zinc/77/34/89/558773489.db2.gz MKGHSJRJRYRODL-UHFFFAOYSA-N 0 0 402.545 2.321 50 0 HEAARN CCOc1ccc(NC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C(N)=O)c1 ZINC000072310351 558777063 /nfs/dbraw/zinc/77/70/63/558777063.db2.gz VHHPTXOGBWWFPT-UHFFFAOYSA-N 0 0 400.826 2.130 50 0 HEAARN COC(=O)C[C@H](Cc1ccccc1)NC(=O)Cn1nc(-c2ccccc2)ccc1=O ZINC000072309950 558778702 /nfs/dbraw/zinc/77/87/02/558778702.db2.gz RIRUUOYDDGFLMY-IBGZPJMESA-N 0 0 405.454 2.201 50 0 HEAARN C[C@@H](C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000034800915 558784218 /nfs/dbraw/zinc/78/42/18/558784218.db2.gz UKMVDWODKSTKRH-INIZCTEOSA-N 0 0 411.543 2.217 50 0 HEAARN Cc1ccccc1N1CCN(C(=O)c2n[nH]c3c2CN(C(=O)c2ccoc2)CC3)CC1 ZINC000034809705 558784528 /nfs/dbraw/zinc/78/45/28/558784528.db2.gz VTAHICYDSRRXBI-UHFFFAOYSA-N 0 0 419.485 2.472 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1cc(F)cc(F)c1 ZINC000016305499 558784822 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0 HEAARN COCCN(CCC(=O)NCC1CC1)C(=O)c1cc(-c2ccc(OC)cc2)on1 ZINC000035992950 558796364 /nfs/dbraw/zinc/79/63/64/558796364.db2.gz BAXHXFNIRNHFGR-UHFFFAOYSA-N 0 0 401.463 2.355 50 0 HEAARN O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(Br)cn1 ZINC000036006977 558796507 /nfs/dbraw/zinc/79/65/07/558796507.db2.gz ASKUVBPADNUQOY-UHFFFAOYSA-N 0 0 403.280 2.241 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1F ZINC000036092097 558797664 /nfs/dbraw/zinc/79/76/64/558797664.db2.gz BQZCBDRKWGXLPE-UHFFFAOYSA-N 0 0 407.467 2.023 50 0 HEAARN CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(C)=O)CC2)[C@@H]1c1ccc(OC)cc1 ZINC000016695421 558800995 /nfs/dbraw/zinc/80/09/95/558800995.db2.gz LFOVMZYCCDIKID-FPOVZHCZSA-N 0 0 401.507 2.076 50 0 HEAARN COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCOCCO)ccc1O ZINC000016737379 558803039 /nfs/dbraw/zinc/80/30/39/558803039.db2.gz MMVPPYACYLOPKB-IBGZPJMESA-N 0 0 411.410 2.061 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NC[C@H]2COc3ccccc3O2)c1 ZINC000032995841 558810377 /nfs/dbraw/zinc/81/03/77/558810377.db2.gz BZYPJJCEYUPIPT-AWEZNQCLSA-N 0 0 422.478 2.426 50 0 HEAARN Cc1cc(C)n(-c2ccc(CNC(=O)CCn3cnc4sccc4c3=O)cn2)n1 ZINC000046311004 558810746 /nfs/dbraw/zinc/81/07/46/558810746.db2.gz ASRWUXZLJVIDIY-UHFFFAOYSA-N 0 0 408.487 2.362 50 0 HEAARN Cc1ccc(NC(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)cc1F ZINC000038528112 558811744 /nfs/dbraw/zinc/81/17/44/558811744.db2.gz BVPOMSSMFJWZAT-UHFFFAOYSA-N 0 0 400.458 2.115 50 0 HEAARN O=C(c1c(F)cccc1Cl)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 ZINC000038522504 558811760 /nfs/dbraw/zinc/81/17/60/558811760.db2.gz WQGJCYBNSFBIGE-UHFFFAOYSA-N 0 0 405.861 2.068 50 0 HEAARN Cc1nc2ncnn2c(C)c1CCC(=O)N[C@H]1CCCc2c1cnn2-c1ccccn1 ZINC000039421372 558821113 /nfs/dbraw/zinc/82/11/13/558821113.db2.gz ZBHQMXNJHLALFU-SFHVURJKSA-N 0 0 416.489 2.448 50 0 HEAARN O=C(NCc1ccccn1)c1cc(S(=O)(=O)NC2CC2)ccc1Br ZINC000017167995 558824649 /nfs/dbraw/zinc/82/46/49/558824649.db2.gz HYAKPYLDQIWRRC-UHFFFAOYSA-N 0 0 410.293 2.215 50 0 HEAARN Cc1cc(N(CC(=O)NCc2ccccn2)S(C)(=O)=O)ccc1Br ZINC000006485565 558827228 /nfs/dbraw/zinc/82/72/28/558827228.db2.gz ZAISRRZGYXTFFY-UHFFFAOYSA-N 0 0 412.309 2.235 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](CCSC)NC(=O)COc2ccccc2)C1 ZINC000033005258 558827275 /nfs/dbraw/zinc/82/72/75/558827275.db2.gz HVEWZHXWVMABMF-FUHWJXTLSA-N 0 0 422.547 2.105 50 0 HEAARN CCCS(=O)(=O)[C@H](C)C(=O)NCC(=O)Nc1ccc(Br)c(C)c1 ZINC000060303019 558829073 /nfs/dbraw/zinc/82/90/73/558829073.db2.gz GKIHVNCXXRBIPP-LLVKDONJSA-N 0 0 405.314 2.026 50 0 HEAARN CCCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCOCC3)c2)s1 ZINC000033022719 558838048 /nfs/dbraw/zinc/83/80/48/558838048.db2.gz QQHKHLCAQWXNMS-UHFFFAOYSA-N 0 0 417.535 2.195 50 0 HEAARN O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC(C(=O)NC3CC3)CC2)s1 ZINC000033024461 558842004 /nfs/dbraw/zinc/84/20/04/558842004.db2.gz WKRPHPXBTOVYGF-UHFFFAOYSA-N 0 0 417.466 2.060 50 0 HEAARN Cc1nc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cn1C ZINC000033026880 558848012 /nfs/dbraw/zinc/84/80/12/558848012.db2.gz IHMOTWQQTZACAL-UHFFFAOYSA-N 0 0 410.927 2.099 50 0 HEAARN CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(C)n(CC)n3)c2C(N)=O)C1 ZINC000013703268 558857425 /nfs/dbraw/zinc/85/74/25/558857425.db2.gz SINJJZAEJHUVQE-UHFFFAOYSA-N 0 0 405.480 2.139 50 0 HEAARN CCNC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000036086162 558857802 /nfs/dbraw/zinc/85/78/02/558857802.db2.gz LRZLORNGEKJNGB-UHFFFAOYSA-N 0 0 418.375 2.211 50 0 HEAARN O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCC[C@@H]1c1nnc2n1CCCCC2 ZINC000046353453 558859862 /nfs/dbraw/zinc/85/98/62/558859862.db2.gz ROAMOGIFCJSQPI-QGZVFWFLSA-N 0 0 410.453 2.217 50 0 HEAARN CC(=O)N1CCc2cc(NC(=O)CNC(=O)c3ccc(Br)o3)ccc21 ZINC000022191671 558864571 /nfs/dbraw/zinc/86/45/71/558864571.db2.gz KRVYHCWGOPPVEE-UHFFFAOYSA-N 0 0 406.236 2.320 50 0 HEAARN CCN1CCN(C(=O)CCC2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)CC1 ZINC000019300038 558866204 /nfs/dbraw/zinc/86/62/04/558866204.db2.gz AMAMRYLBAYVGIP-UHFFFAOYSA-N 0 0 415.534 2.254 50 0 HEAARN C[C@H](Nc1ccc(C(N)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000033040210 558869618 /nfs/dbraw/zinc/86/96/18/558869618.db2.gz VKDKENMGBGKIAX-AWEZNQCLSA-N 0 0 416.503 2.009 50 0 HEAARN CCN(CC)c1cc2c(cc1NC(=O)Cc1cccc(OC)c1)n(C)c(=O)c(=O)n2C ZINC000033040461 558869640 /nfs/dbraw/zinc/86/96/40/558869640.db2.gz MGIMGVHGLBTXLH-UHFFFAOYSA-N 0 0 424.501 2.273 50 0 HEAARN COC(=O)c1ccccc1NC(=O)c1nc2ccccc2nc1N1CCN(C)CC1 ZINC000033086066 558870749 /nfs/dbraw/zinc/87/07/49/558870749.db2.gz WLTXBBPXWPITAO-UHFFFAOYSA-N 0 0 405.458 2.421 50 0 HEAARN Cc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)c2)no1 ZINC000033086668 558871332 /nfs/dbraw/zinc/87/13/32/558871332.db2.gz ALIGFKKDIXOUOS-UHFFFAOYSA-N 0 0 418.519 2.377 50 0 HEAARN O=C(Cc1csc(N2CCCC2=O)n1)OCc1cc(=O)n2cc(Cl)ccc2n1 ZINC000019357799 558875941 /nfs/dbraw/zinc/87/59/41/558875941.db2.gz JZKDYLUYOKHIFF-UHFFFAOYSA-N 0 0 418.862 2.217 50 0 HEAARN CCOC(=O)C1=C2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@]2(c2ccc(C)cc2)NN1 ZINC000004664237 558876064 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COc1ccc(CN2CCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)CC2)cc1 ZINC000058015184 558895486 /nfs/dbraw/zinc/89/54/86/558895486.db2.gz GPOAMZROMQJTNO-UHFFFAOYSA-N 0 0 412.515 2.387 50 0 HEAARN O=C(CN1CCCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1)N1CCCC1 ZINC000058130840 558900539 /nfs/dbraw/zinc/90/05/39/558900539.db2.gz YELWSGWEWVJSAR-UHFFFAOYSA-N 0 0 413.440 2.284 50 0 HEAARN O=C(COCc1nc2ccccc2c(=O)[nH]1)NCCNc1ncc(Cl)cc1Cl ZINC000058144957 558901856 /nfs/dbraw/zinc/90/18/56/558901856.db2.gz YRLCKBJRYDCXRI-UHFFFAOYSA-N 0 0 422.272 2.370 50 0 HEAARN Cc1noc(-c2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)c(C)c2)n1 ZINC000058148326 558902330 /nfs/dbraw/zinc/90/23/30/558902330.db2.gz RVOHDNSGSMQIPE-UHFFFAOYSA-N 0 0 400.416 2.485 50 0 HEAARN O=C1CCc2cc(S(=O)(=O)Nc3cc(F)cc(N4CCOCC4)c3)ccc2N1 ZINC000058155245 558902903 /nfs/dbraw/zinc/90/29/03/558902903.db2.gz CMBLOGRUURIJJZ-UHFFFAOYSA-N 0 0 405.451 2.348 50 0 HEAARN COC(=O)N1CCC(NC(=O)N[C@@H](c2nccn2C)c2cccc(OC)c2)CC1 ZINC000058166154 558906760 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/nfs/dbraw/zinc/88/85/27/560888527.db2.gz VSARWUHQZLQHIO-UHFFFAOYSA-N 0 0 417.469 2.388 50 0 HEAARN COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)c1 ZINC000012095688 560888938 /nfs/dbraw/zinc/88/89/38/560888938.db2.gz IUMGSYVAXATYQH-CYBMUJFWSA-N 0 0 421.471 2.432 50 0 HEAARN Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c2c1cnn2-c1ccccc1 ZINC000012227924 560895462 /nfs/dbraw/zinc/89/54/62/560895462.db2.gz VSUHFBAIVDCTIM-UHFFFAOYSA-N 0 0 417.425 2.301 50 0 HEAARN COc1ccc(NC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)c(OC)c1 ZINC000012229720 560896074 /nfs/dbraw/zinc/89/60/74/560896074.db2.gz ZNAQBKYOARSGBX-ZDUSSCGKSA-N 0 0 405.476 2.390 50 0 HEAARN CCOC(=O)c1c(C)c(C)sc1NC(=O)COC(=O)CNC(=O)c1ccco1 ZINC000005752841 560898176 /nfs/dbraw/zinc/89/81/76/560898176.db2.gz MCSUUYUJASNYEO-UHFFFAOYSA-N 0 0 408.432 2.046 50 0 HEAARN CN(CCCNC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1)c1ccccc1 ZINC000045129627 568418507 /nfs/dbraw/zinc/41/85/07/568418507.db2.gz XIICPHHIZRIXLI-UHFFFAOYSA-N 0 0 409.534 2.479 50 0 HEAARN COc1ccc([C@H]2C(C(=O)OC(C)(C)C)C(C)=Nc3nnnn32)c(OC)c1OC ZINC000045896154 568421356 /nfs/dbraw/zinc/42/13/56/568421356.db2.gz PODGRHZKYVFNIT-AWEZNQCLSA-N 0 0 403.439 2.330 50 0 HEAARN CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(O)cc2)ccc1Cl ZINC000005754093 568421426 /nfs/dbraw/zinc/42/14/26/568421426.db2.gz JGCUOJAKXIILBX-UHFFFAOYSA-N 0 0 412.851 2.091 50 0 HEAARN Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCSCC1 ZINC000046027362 568424339 /nfs/dbraw/zinc/42/43/39/568424339.db2.gz ROAWEZJOTUUEGM-UHFFFAOYSA-N 0 0 419.572 2.372 50 0 HEAARN CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)ccc1O ZINC000046016772 568424348 /nfs/dbraw/zinc/42/43/48/568424348.db2.gz LYHDCHWXDRWXSU-CYBMUJFWSA-N 0 0 405.418 2.197 50 0 HEAARN Cc1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000046145051 568430401 /nfs/dbraw/zinc/43/04/01/568430401.db2.gz GRJXRBKTHHTUSD-UHFFFAOYSA-N 0 0 402.472 2.307 50 0 HEAARN O=C(NCc1ccccc1Cn1cncn1)Nc1cccc(Cn2cccnc2=O)c1 ZINC000047733805 568431104 /nfs/dbraw/zinc/43/11/04/568431104.db2.gz FQXRPAAZNFTFQB-UHFFFAOYSA-N 0 0 415.457 2.253 50 0 HEAARN CC(=O)N1CCCN(C(=O)[C@@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1 ZINC000047934559 568431492 /nfs/dbraw/zinc/43/14/92/568431492.db2.gz NZXZYKGFEXRQNZ-MRXNPFEDSA-N 0 0 411.424 2.135 50 0 HEAARN CCCn1c(CNc2ccc(C(N)=O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000048214867 568432485 /nfs/dbraw/zinc/43/24/85/568432485.db2.gz NWKPSGFPBZBXMG-UHFFFAOYSA-N 0 0 415.519 2.408 50 0 HEAARN C[C@H](NC(=O)c1ccoc1)C(=O)Nc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1 ZINC000048235829 568432855 /nfs/dbraw/zinc/43/28/55/568432855.db2.gz MUKXWXBMGVCKAF-GUYCJALGSA-N 0 0 400.435 2.337 50 0 HEAARN C[C@@H](NC(=O)c1ccoc1)C(=O)Nc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1 ZINC000048235830 568432858 /nfs/dbraw/zinc/43/28/58/568432858.db2.gz MUKXWXBMGVCKAF-DYVFJYSZSA-N 0 0 400.435 2.337 50 0 HEAARN CC(C)[C@H]1CCCN1C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C ZINC000048286715 568434558 /nfs/dbraw/zinc/43/45/58/568434558.db2.gz BJGCBHJMBNSECL-QGZVFWFLSA-N 0 0 406.552 2.403 50 0 HEAARN CNC(=O)[C@H]1Cc2ccccc2CN1Cc1nc(COc2ccc(OC)cc2)no1 ZINC000048289660 568434976 /nfs/dbraw/zinc/43/49/76/568434976.db2.gz YFEQOFSRTKTXMX-LJQANCHMSA-N 0 0 408.458 2.330 50 0 HEAARN Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1 ZINC000048301900 568437529 /nfs/dbraw/zinc/43/75/29/568437529.db2.gz MUMFZVZOKPTEDZ-UHFFFAOYSA-N 0 0 413.503 2.409 50 0 HEAARN Cc1ccc(NS(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)cc1 ZINC000085808951 568442484 /nfs/dbraw/zinc/44/24/84/568442484.db2.gz LOBTWCAGMMOADN-UHFFFAOYSA-N 0 0 401.448 2.410 50 0 HEAARN Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCc1cc(=O)n2cc(C)ccc2n1 ZINC000005197191 568442638 /nfs/dbraw/zinc/44/26/38/568442638.db2.gz QURKNYVSQZTRLN-ZDLGFXPLSA-N 0 0 402.414 2.039 50 0 HEAARN COC(=O)c1ccccc1NC(=O)Cn1nc2c(Oc3ccccc3)nccn2c1=O ZINC000049008219 568445088 /nfs/dbraw/zinc/44/50/88/568445088.db2.gz DPSXCAVFPNQPDG-UHFFFAOYSA-N 0 0 419.397 2.109 50 0 HEAARN COc1ccc(CNC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)cc1 ZINC000049008466 568445237 /nfs/dbraw/zinc/44/52/37/568445237.db2.gz PBJVOMAUYJQSRB-UHFFFAOYSA-N 0 0 405.414 2.008 50 0 HEAARN O=c1n(Cc2nc(-c3ccc4c(c3)OCO4)no2)nc2ccc(-c3ccccc3)nn21 ZINC000049399465 568447347 /nfs/dbraw/zinc/44/73/47/568447347.db2.gz IAIPSORSOWCXOP-UHFFFAOYSA-N 0 0 414.381 2.385 50 0 HEAARN CCNC(=O)c1cn(-c2ccc(SCC(=O)N3CCCc4ccccc43)nn2)cn1 ZINC000049401222 568447726 /nfs/dbraw/zinc/44/77/26/568447726.db2.gz JEWXKJLKDSIVRK-UHFFFAOYSA-N 0 0 422.514 2.484 50 0 HEAARN COc1ccc(NC(=O)CN2C3=C(C(=O)OC3)[C@@H](c3ccccc3)NC2=O)c(OC)c1 ZINC000049402809 568448071 /nfs/dbraw/zinc/44/80/71/568448071.db2.gz KCRGGHKRBLTVFI-HXUWFJFHSA-N 0 0 423.425 2.220 50 0 HEAARN Cc1ccccc1Cn1nc2ccc(S(=O)(=O)N3CCCCCC3)cn2c1=O ZINC000049408019 568449237 /nfs/dbraw/zinc/44/92/37/568449237.db2.gz TWHKFGIGGRXNLT-UHFFFAOYSA-N 0 0 400.504 2.417 50 0 HEAARN Cc1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCC(C)CC3)c2=O)cc1F ZINC000049409148 568449565 /nfs/dbraw/zinc/44/95/65/568449565.db2.gz URHOAZFOCHTRKC-UHFFFAOYSA-N 0 0 421.494 2.355 50 0 HEAARN Cc1ccccc1NC(=O)Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O ZINC000049410492 568449908 /nfs/dbraw/zinc/44/99/08/568449908.db2.gz SCJOEZBIQBMIAE-UHFFFAOYSA-N 0 0 403.504 2.360 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)CNC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000049543855 568451197 /nfs/dbraw/zinc/45/11/97/568451197.db2.gz XMGQZFDBXNZQDM-UHFFFAOYSA-N 0 0 410.474 2.334 50 0 HEAARN O=C(CNC(=O)N1CCN(c2ccccn2)CC1)Nc1nc2c(s1)CCCCC2 ZINC000049549520 568451843 /nfs/dbraw/zinc/45/18/43/568451843.db2.gz KRYJZPYSFHSUJQ-UHFFFAOYSA-N 0 0 414.535 2.277 50 0 HEAARN COc1cccc(NC(=O)[C@H]2CC(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)c1 ZINC000049551505 568452020 /nfs/dbraw/zinc/45/20/20/568452020.db2.gz XMTHDZJNRCIAKG-INIZCTEOSA-N 0 0 420.425 2.308 50 0 HEAARN COc1cccc(NC(=O)[C@H]2CC(=O)Nc3c2c(=O)[nH]c(=O)n3CCC(C)C)c1 ZINC000049551695 568452048 /nfs/dbraw/zinc/45/20/48/568452048.db2.gz VIYQVSLDSIGQSH-AWEZNQCLSA-N 0 0 400.435 2.305 50 0 HEAARN COc1ccc(C2(CNC(=O)Cn3cnc4ccccc4c3=O)CCOCC2)cc1 ZINC000049513601 568452336 /nfs/dbraw/zinc/45/23/36/568452336.db2.gz QEVHFHLTFZFCOF-UHFFFAOYSA-N 0 0 407.470 2.270 50 0 biogenic HEAARN Cc1nn(-c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C)c(C)c1C ZINC000012231950 568453885 /nfs/dbraw/zinc/45/38/85/568453885.db2.gz JNPJXENHCVPZBL-UHFFFAOYSA-N 0 0 406.490 2.177 50 0 HEAARN Cc1ccc(-n2nnnc2CN2CCN(C(=O)NCCc3ccccc3)CC2)cc1 ZINC000021150944 568462067 /nfs/dbraw/zinc/46/20/67/568462067.db2.gz UEORXCNXGHAJIZ-UHFFFAOYSA-N 0 0 405.506 2.041 50 0 HEAARN CCOc1cccc2sc(-n3nc(C)cc3NC(=O)CN3C(=O)CCC3=O)nc21 ZINC000021686183 568466847 /nfs/dbraw/zinc/46/68/47/568466847.db2.gz YYMFBKAHUXWMRA-UHFFFAOYSA-N 0 0 413.459 2.277 50 0 HEAARN CCOC(=O)c1cc2c([nH]c1=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)CC2=O ZINC000012321380 568470972 /nfs/dbraw/zinc/47/09/72/568470972.db2.gz UCRBAAXGLOCDLV-NSHDSACASA-N 0 0 401.415 2.490 50 0 HEAARN COC[C@H](O)CNC(=O)COc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1 ZINC000012321743 568471019 /nfs/dbraw/zinc/47/10/19/568471019.db2.gz JWPDYQOWNPYSNK-MRXNPFEDSA-N 0 0 401.390 2.101 50 0 HEAARN CCc1nn2c(nnc3c2ccn(-c2nc(SC)n[nH]2)c3=O)c1-c1ccccc1 ZINC000012322627 568471102 /nfs/dbraw/zinc/47/11/02/568471102.db2.gz WFRIFDXEZJKWQW-UHFFFAOYSA-N 0 0 404.459 2.498 50 0 HEAARN Cn1c2nc(OCCc3ccccc3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000000789697 568479033 /nfs/dbraw/zinc/47/90/33/568479033.db2.gz ZCWBQRQKRUXECX-UHFFFAOYSA-N 0 0 408.433 2.243 50 0 biogenic HEAARN COc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 ZINC000000789712 568479098 /nfs/dbraw/zinc/47/90/98/568479098.db2.gz BDRQEAWTOHAMJM-UHFFFAOYSA-N 0 0 410.405 2.422 50 0 biogenic HEAARN Cc1c(NS(=O)(=O)c2cccc3nsnc32)c(=O)n(-c2ccccc2)n1C ZINC000000792246 568480951 /nfs/dbraw/zinc/48/09/51/568480951.db2.gz RSVAGGBBUPGAMW-UHFFFAOYSA-N 0 0 401.473 2.290 50 0 HEAARN COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000000800470 568483822 /nfs/dbraw/zinc/48/38/22/568483822.db2.gz GOEAWACVHBCDAX-UHFFFAOYSA-N 0 0 418.471 2.275 50 0 HEAARN COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 ZINC000007977389 568487641 /nfs/dbraw/zinc/48/76/41/568487641.db2.gz HPQHJNHXWYQPAX-ZQNFCJTASA-N 0 0 417.849 2.443 50 0 HEAARN CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(CS(C)(=O)=O)c1 ZINC000008072972 568490060 /nfs/dbraw/zinc/49/00/60/568490060.db2.gz ZYDJPGJAMBARTG-UHFFFAOYSA-N 0 0 404.488 2.341 50 0 HEAARN COc1ccc(CCN2C(=O)[C@H](C(N)=O)[C@H]3c4ccccc4O[C@@]24CCOC[C@@H]34)cc1 ZINC000604404651 568492420 /nfs/dbraw/zinc/49/24/20/568492420.db2.gz IIMGAEDPTYWXIK-SODVOOIJSA-N 0 0 422.481 2.090 50 0 HEAARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)N1CCOCC1 ZINC000604405598 568492658 /nfs/dbraw/zinc/49/26/58/568492658.db2.gz RPZMVWKWQKLOHN-OAQYLSRUSA-N 0 0 405.454 2.440 50 0 HEAARN O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000008191884 568493515 /nfs/dbraw/zinc/49/35/15/568493515.db2.gz SVGJATNWYHSFTK-UHFFFAOYSA-N 0 0 414.462 2.158 50 0 HEAARN COc1ccc2cc(C(=O)N3CCC(n4c(=O)[nH]c5ncccc5c4=O)CC3)[nH]c2c1 ZINC000390832346 568495426 /nfs/dbraw/zinc/49/54/26/568495426.db2.gz YUZIFOUJYSADCA-UHFFFAOYSA-N 0 0 419.441 2.464 50 0 HEAARN O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)c1ccc(N2CCCC2=O)cc1 ZINC000008324500 568497911 /nfs/dbraw/zinc/49/79/11/568497911.db2.gz ZUDFDAUUIFAFAV-UHFFFAOYSA-N 0 0 411.439 2.049 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(C)cc(C)n3)CC2)cc1 ZINC000008379459 568499062 /nfs/dbraw/zinc/49/90/62/568499062.db2.gz ZCDAJQBDFVWKKD-UHFFFAOYSA-N 0 0 420.560 2.027 50 0 HEAARN CC(C)[C@H](NC(=O)COc1cccc(-n2cnnn2)c1)c1ccc2c(c1)OCCO2 ZINC000008562081 568501707 /nfs/dbraw/zinc/50/17/07/568501707.db2.gz ZUVYZQZJWBMEIV-NRFANRHFSA-N 0 0 409.446 2.326 50 0 HEAARN COc1cccc(CSc2nc(CC(=O)Nc3ccc(C(N)=O)cc3)cc(=O)[nH]2)c1 ZINC000023138208 568509188 /nfs/dbraw/zinc/50/91/88/568509188.db2.gz BWCIOMBGLITWMK-UHFFFAOYSA-N 0 0 424.482 2.351 50 0 HEAARN CCOCCCNC(=O)c1ccc(N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000033052854 568510985 /nfs/dbraw/zinc/51/09/85/568510985.db2.gz KLVKQIMXMWMOEY-UHFFFAOYSA-N 0 0 409.552 2.228 50 0 HEAARN CC(C)C[C@@H](NC(=O)Cn1nc(-c2ccco2)ccc1=O)c1nnc2ccccn21 ZINC000223232583 568541818 /nfs/dbraw/zinc/54/18/18/568541818.db2.gz QUBBEYLHIASOGY-MRXNPFEDSA-N 0 0 406.446 2.450 50 0 HEAARN CN(C)C(=O)N1CCC(CNS(=O)(=O)c2ccccc2Br)CC1 ZINC000390830887 568592130 /nfs/dbraw/zinc/59/21/30/568592130.db2.gz OBRBDKPUZOZVMA-UHFFFAOYSA-N 0 0 404.330 2.121 50 0 HEAARN O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](O)c1ccc(-c2ccsc2)o1 ZINC000390830156 568592141 /nfs/dbraw/zinc/59/21/41/568592141.db2.gz JDWCZBXPQYHTLY-CQSZACIVSA-N 0 0 414.439 2.203 50 0 HEAARN C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000080329458 568601812 /nfs/dbraw/zinc/60/18/12/568601812.db2.gz FIXMVGNGGXVVSL-GFCCVEGCSA-N 0 0 406.849 2.128 50 0 HEAARN CCCCOc1ccc(-c2nnc(CN3CCC[C@@H](CS(N)(=O)=O)C3)o2)cc1 ZINC000095397237 568604369 /nfs/dbraw/zinc/60/43/69/568604369.db2.gz QEJBXGSHEGVZLF-OAHLLOKOSA-N 0 0 408.524 2.416 50 0 HEAARN CCc1nn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2cc3occc3n21 ZINC000020416707 568606150 /nfs/dbraw/zinc/60/61/50/568606150.db2.gz FIYHNDOFQGLXOE-UHFFFAOYSA-N 0 0 419.485 2.149 50 0 HEAARN C[C@H](c1cccc(F)c1)N1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000095406907 568606371 /nfs/dbraw/zinc/60/63/71/568606371.db2.gz LNANPOUEVBDTCZ-MRXNPFEDSA-N 0 0 416.497 2.286 50 0 HEAARN O=C(COc1cccc(N2CCCC2=O)c1)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000095435078 568609576 /nfs/dbraw/zinc/60/95/76/568609576.db2.gz VXPOWVMMVGJGLZ-UZLBHIALSA-N 0 0 411.502 2.194 50 0 HEAARN CCCS(=O)(=O)Nc1ccc(S(=O)(=O)NCCCOCC(C)C)c(OC)c1 ZINC000095445224 568611571 /nfs/dbraw/zinc/61/15/71/568611571.db2.gz LIYYNRHLMKDBQC-UHFFFAOYSA-N 0 0 422.569 2.188 50 0 HEAARN COc1ccc(CNc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1Cl ZINC000095448511 568612640 /nfs/dbraw/zinc/61/26/40/568612640.db2.gz WNYYDZKHCGNZBX-UHFFFAOYSA-N 0 0 409.895 2.081 50 0 HEAARN COc1ccc(NC(=O)Cn2ccn(-c3ccc(C)c(C)c3)c(=O)c2=O)cc1OC ZINC000020488902 568613791 /nfs/dbraw/zinc/61/37/91/568613791.db2.gz NXSFPMAZAQJAGL-UHFFFAOYSA-N 0 0 409.442 2.272 50 0 HEAARN NS(=O)(=O)c1ccc(CNC(=O)Nc2cncc(Br)c2Cl)cc1 ZINC000095452775 568615382 /nfs/dbraw/zinc/61/53/82/568615382.db2.gz ASAQZWQFRWJIQH-UHFFFAOYSA-N 0 0 419.688 2.467 50 0 HEAARN COC(=O)[C@]1(C)CCN(c2cc(C)nc([C@H](C)N3CC[C@@](C)(C(=O)OC)C3)n2)C1 ZINC000095452724 568615296 /nfs/dbraw/zinc/61/52/96/568615296.db2.gz KCUYWGSOUPXUCI-IWMITWMQSA-N 0 0 404.511 2.120 50 0 HEAARN CCn1cnnc1[C@@H]1CCCN(C(=O)Nc2cc(C(=O)N(C)C)ccc2OC)C1 ZINC000095460896 568620437 /nfs/dbraw/zinc/62/04/37/568620437.db2.gz CGLUNZFBUDWWPC-OAHLLOKOSA-N 0 0 400.483 2.420 50 0 HEAARN O=C1CCc2cc(S(=O)(=O)N3CCC[C@@H](c4nncn4C4CC4)C3)ccc2N1 ZINC000095461618 568620905 /nfs/dbraw/zinc/62/09/05/568620905.db2.gz BBDNLNDSZKJPDH-CQSZACIVSA-N 0 0 401.492 2.066 50 0 HEAARN CCCCN(CCCO)C(=O)CNC(=O)c1ccccc1I ZINC000095464910 568622815 /nfs/dbraw/zinc/62/28/15/568622815.db2.gz BKPLWIUXOVTGKI-UHFFFAOYSA-N 0 0 418.275 2.032 50 0 HEAARN Cc1cc(NC(=O)CSCC(=O)NC2=NN(Cc3ccccc3)[C@H](C)C2)no1 ZINC000095464951 568622880 /nfs/dbraw/zinc/62/28/80/568622880.db2.gz CXOPIFREVLTERT-CYBMUJFWSA-N 0 0 401.492 2.379 50 0 HEAARN Cc1nc(-c2ccc(S(=O)(=O)NCCCc3nnc4n3CCCC4)cc2)co1 ZINC000095465275 568623096 /nfs/dbraw/zinc/62/30/96/568623096.db2.gz JPDRXOBXRWTOTI-UHFFFAOYSA-N 0 0 401.492 2.489 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N3CCCCCC3)cc2C[C@@H]1C ZINC000020529426 568626025 /nfs/dbraw/zinc/62/60/25/568626025.db2.gz VJGDWUPLNUTKBS-HNNXBMFYSA-N 0 0 407.536 2.055 50 0 HEAARN COc1ccc(Cc2nc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)n[nH]2)cc1 ZINC000095477050 568630802 /nfs/dbraw/zinc/63/08/02/568630802.db2.gz RMASQOYPBBATEG-QGZVFWFLSA-N 0 0 405.458 2.391 50 0 HEAARN COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCSCC2)cc1 ZINC000095478406 568631678 /nfs/dbraw/zinc/63/16/78/568631678.db2.gz HGLDAYXDTHSEMS-UHFFFAOYSA-N 0 0 403.504 2.053 50 0 HEAARN CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2c[nH]cn2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000095479312 568632537 /nfs/dbraw/zinc/63/25/37/568632537.db2.gz XGZDHMMIQOFUER-RTWAWAEBSA-N 0 0 418.453 2.408 50 0 HEAARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(Cn2cncn2)cc1 ZINC000095479690 568632846 /nfs/dbraw/zinc/63/28/46/568632846.db2.gz AXNXVXBVSMDGEJ-SFHVURJKSA-N 0 0 404.430 2.445 50 0 HEAARN Cc1cc(NC(=O)c2cccc(Nc3ncccn3)c2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000095480947 568633749 /nfs/dbraw/zinc/63/37/49/568633749.db2.gz ZMMJTVIEPPHKPI-MRXNPFEDSA-N 0 0 412.475 2.337 50 0 HEAARN CCC(=O)Nc1cccc(C(=O)N2CCNC(=O)[C@@H]2Cc2nc3ccccc3o2)c1 ZINC000225398871 568634085 /nfs/dbraw/zinc/63/40/85/568634085.db2.gz JZSIGOHTPLKXGJ-KRWDZBQOSA-N 0 0 406.442 2.360 50 0 HEAARN CN1C(=O)C(=O)N(CCCNC(=O)c2ccc3nc(-c4ccccc4)oc3c2)C1=O ZINC000225419240 568636260 /nfs/dbraw/zinc/63/62/60/568636260.db2.gz FXWNSTZDPZKCSX-UHFFFAOYSA-N 0 0 406.398 2.035 50 0 HEAARN O=C(NCc1cccs1)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1cccs1 ZINC000020614997 568638052 /nfs/dbraw/zinc/63/80/52/568638052.db2.gz SJXOSPOOEHJKIA-CQSZACIVSA-N 0 0 424.525 2.350 50 0 HEAARN COc1cc(NC(=O)C=C2Nc3ccccc3S(=O)(=O)N2)cc(OC)c1OC ZINC000020618544 568638349 /nfs/dbraw/zinc/63/83/49/568638349.db2.gz XSEYUJLQQJUXNO-UHFFFAOYSA-N 0 0 405.432 2.254 50 0 HEAARN Cc1ccc2c(c1)N(C(=O)CN1CCCN(Cc3ccccc3)S1(=O)=O)CCO2 ZINC000020848626 568644789 /nfs/dbraw/zinc/64/47/89/568644789.db2.gz DIPMKQVKLBZPQY-UHFFFAOYSA-N 0 0 415.515 2.173 50 0 HEAARN Cn1c2cc(NC(=O)c3c(F)cccc3F)c(N3CCCC3)cc2n(C)c(=O)c1=O ZINC000020853127 568645266 /nfs/dbraw/zinc/64/52/66/568645266.db2.gz JAACAGZRVLDZRC-UHFFFAOYSA-N 0 0 414.412 2.368 50 0 HEAARN COC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020858107 568645652 /nfs/dbraw/zinc/64/56/52/568645652.db2.gz LOIHQYDDTIRGCD-GOSISDBHSA-N 0 0 400.456 2.250 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](CC)n2nc(C)n3c4ccoc4cc3c2=O)C1 ZINC000020866640 568646666 /nfs/dbraw/zinc/64/66/66/568646666.db2.gz WWNHNHABEMHJCO-LSDHHAIUSA-N 0 0 414.462 2.303 50 0 HEAARN COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4n[nH]c5c4CCCC5)CC3)c2c1 ZINC000020869469 568647223 /nfs/dbraw/zinc/64/72/23/568647223.db2.gz AUTZNTNVJCTKQR-UHFFFAOYSA-N 0 0 422.485 2.362 50 0 HEAARN O=C(NCCCN1CCOCC1)c1cccn1-c1nnc(N2CCCCCC2)s1 ZINC000020900465 568649567 /nfs/dbraw/zinc/64/95/67/568649567.db2.gz GKVROMDUKRTMSC-UHFFFAOYSA-N 0 0 418.567 2.161 50 0 HEAARN O=C(Cn1cnc(S(=O)(=O)N2CCc3ccccc32)c1)NCc1cccs1 ZINC000020994741 568656521 /nfs/dbraw/zinc/65/65/21/568656521.db2.gz IWMMMSDHCKGGSQ-UHFFFAOYSA-N 0 0 402.501 2.012 50 0 HEAARN COc1cccc(CN2CCCN(CC(=O)Nc3ccc(C)cc3)S2(=O)=O)c1 ZINC000020996721 568657070 /nfs/dbraw/zinc/65/70/70/568657070.db2.gz IJSIJSJCFSAUGC-UHFFFAOYSA-N 0 0 403.504 2.395 50 0 HEAARN COc1cccc(NC(=O)CN2CCCN(Cc3ccccc3C)S2(=O)=O)c1 ZINC000020996715 568657222 /nfs/dbraw/zinc/65/72/22/568657222.db2.gz ROZYQTKVRWUSAO-UHFFFAOYSA-N 0 0 403.504 2.395 50 0 HEAARN COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)Nc2cccc(F)c2)s1 ZINC000021011176 568657539 /nfs/dbraw/zinc/65/75/39/568657539.db2.gz BSGIROMLGUJYDH-UHFFFAOYSA-N 0 0 422.467 2.402 50 0 HEAARN CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCCOC)CC3)ccc21 ZINC000021053875 568661040 /nfs/dbraw/zinc/66/10/40/568661040.db2.gz VBRJRRJNYGNVJE-UHFFFAOYSA-N 0 0 407.536 2.215 50 0 HEAARN CCOC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)cn1C ZINC000095940408 568661856 /nfs/dbraw/zinc/66/18/56/568661856.db2.gz IEQWWPJWIACYLU-OAHLLOKOSA-N 0 0 421.523 2.046 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)NC1CCCCC1 ZINC000021111891 568668277 /nfs/dbraw/zinc/66/82/77/568668277.db2.gz VAXZNRMLXMCYOG-UHFFFAOYSA-N 0 0 419.547 2.103 50 0 HEAARN CN(C)C(=O)[C@@H](c1ccccc1)N1CCN([C@@H](C(=O)N(C)C)c2ccccc2)CC1 ZINC000095963765 568670573 /nfs/dbraw/zinc/67/05/73/568670573.db2.gz HHIPJPORNXPWDN-FGZHOGPDSA-N 0 0 408.546 2.263 50 0 HEAARN Cc1ccc(CCNC(=O)[C@H]2CCCN(c3nn4c(nc(C)cc4=O)s3)C2)cc1 ZINC000021148431 568671962 /nfs/dbraw/zinc/67/19/62/568671962.db2.gz HDZXUQSCGNGOKV-KRWDZBQOSA-N 0 0 411.531 2.343 50 0 HEAARN CCCSCCCNC(=O)[C@H]1CCCN(c2nn3c(nc(C)cc3=O)s2)C1 ZINC000021161733 568674392 /nfs/dbraw/zinc/67/43/92/568674392.db2.gz GZGZCJLMEXKLKJ-AWEZNQCLSA-N 0 0 409.581 2.325 50 0 HEAARN COCC1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc3ccccc32)CC1 ZINC000012386689 568680082 /nfs/dbraw/zinc/68/00/82/568680082.db2.gz JIQJUZMESJWOCF-QFIPXVFZSA-N 0 0 409.530 2.415 50 0 HEAARN Cn1cc(N2CCC[C@@H](N3CCN(CCc4ccc(F)c(F)c4)CC3)C2=O)cn1 ZINC000095999646 568680618 /nfs/dbraw/zinc/68/06/18/568680618.db2.gz DROJAHWRDYJITQ-HXUWFJFHSA-N 0 0 403.477 2.054 50 0 HEAARN Cc1ccc2ncnc(N3CCN([C@H]4CCCN(C5CCOCC5)C4=O)CC3)c2c1 ZINC000095999458 568680645 /nfs/dbraw/zinc/68/06/45/568680645.db2.gz ORRGPTLSIGXNNV-NRFANRHFSA-N 0 0 409.534 2.230 50 0 HEAARN Cc1cccc2c1ncnc2N1CCN([C@@H]2CCCN(C3CCOCC3)C2=O)CC1 ZINC000095999449 568680649 /nfs/dbraw/zinc/68/06/49/568680649.db2.gz PPKPRWPZHMBXRU-HXUWFJFHSA-N 0 0 409.534 2.230 50 0 HEAARN O=C(c1ccc(N2CCCC2)nc1)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 ZINC000096005286 568682359 /nfs/dbraw/zinc/68/23/59/568682359.db2.gz VRHPTEQOPOXDEO-GOSISDBHSA-N 0 0 406.552 2.148 50 0 HEAARN O=C(NCC(=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1)OCc1ccccc1 ZINC000096099538 568690260 /nfs/dbraw/zinc/69/02/60/568690260.db2.gz MZYKRDUYVMRXCF-UHFFFAOYSA-N 0 0 420.487 2.112 50 0 HEAARN COc1ccc(-c2nn([C@H](C)C(=O)Nc3c(C)nn(C)c3C)c(=O)cc2OC)cc1 ZINC000096100999 568690982 /nfs/dbraw/zinc/69/09/82/568690982.db2.gz DXZYTMPIEJKSHL-CQSZACIVSA-N 0 0 411.462 2.478 50 0 HEAARN O=C(CCN1Cc2ccccc2C1=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 ZINC000096113919 568693410 /nfs/dbraw/zinc/69/34/10/568693410.db2.gz UROXJTXLJHLSRY-IBGZPJMESA-N 0 0 418.453 2.228 50 0 biogenic HEAARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3cccc(NC(C)=O)c3)C2=O)cc1 ZINC000096115208 568694889 /nfs/dbraw/zinc/69/48/89/568694889.db2.gz FQMQODQXMPDBIX-SFHVURJKSA-N 0 0 410.430 2.103 50 0 biogenic HEAARN COc1ccccc1NC(=O)C[C@@H]1NC(=O)N(Cc2ccc(OC)c(OC)c2)C1=O ZINC000096116078 568695580 /nfs/dbraw/zinc/69/55/80/568695580.db2.gz KECXAYQBSLJHIB-HNNXBMFYSA-N 0 0 413.430 2.162 50 0 biogenic HEAARN NS(=O)(=O)c1ccc(CCNC(=O)Cc2cnc(-c3ccccc3F)s2)cc1 ZINC000012391191 568695755 /nfs/dbraw/zinc/69/57/55/568695755.db2.gz FMXLQTAHOJIEAZ-UHFFFAOYSA-N 0 0 419.503 2.498 50 0 HEAARN CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)Nc1ccc(C(=O)OC)cc1 ZINC000096116224 568695778 /nfs/dbraw/zinc/69/57/78/568695778.db2.gz OXBVYIWXPSHHEG-JOCHJYFZSA-N 0 0 407.426 2.411 50 0 biogenic HEAARN O=C(NCCNS(=O)(=O)c1ccc(Cl)c2nonc21)c1ccc2[nH]ccc2c1 ZINC000012391396 568695977 /nfs/dbraw/zinc/69/59/77/568695977.db2.gz CUVQCXQUGBPEJO-UHFFFAOYSA-N 0 0 419.850 2.066 50 0 HEAARN CCc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3ccc(OC)cc3)C2)s1 ZINC000096121903 568699942 /nfs/dbraw/zinc/69/99/42/568699942.db2.gz UKTRCKMUHOIMPE-UHFFFAOYSA-N 0 0 401.531 2.166 50 0 HEAARN Cc1nn(C)c(C)c1S(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 ZINC000096121758 568699953 /nfs/dbraw/zinc/69/99/53/568699953.db2.gz MQDROVFGJLCTAF-UHFFFAOYSA-N 0 0 400.508 2.151 50 0 HEAARN COc1ccc(S(=O)(=O)C2CN(C(=O)C3(c4ccccc4)CCOCC3)C2)cc1 ZINC000096121882 568700050 /nfs/dbraw/zinc/70/00/50/568700050.db2.gz QEOJPWNRBVNGLZ-UHFFFAOYSA-N 0 0 415.511 2.428 50 0 HEAARN Cc1ccc([C@@H]2[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)OCC(=O)N2C)cc1 ZINC000096182388 568702749 /nfs/dbraw/zinc/70/27/49/568702749.db2.gz PXYFNZKUDUGGKM-DHIUTWEWSA-N 0 0 407.514 2.238 50 0 HEAARN CN1CCN(C(=O)[C@H]2CN(C(=O)C3CC3)C[C@H]2c2cccc(C(F)(F)F)c2)CC1 ZINC000096211308 568704562 /nfs/dbraw/zinc/70/45/62/568704562.db2.gz XBIYZRIBKXRZOG-ROUUACIJSA-N 0 0 409.452 2.431 50 0 HEAARN COCCCNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000096211384 568704602 /nfs/dbraw/zinc/70/46/02/568704602.db2.gz SOKPUVVEZWFYMA-DLBZAZTESA-N 0 0 422.522 2.063 50 0 HEAARN Cn1c(CCCNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 ZINC000096222278 568705507 /nfs/dbraw/zinc/70/55/07/568705507.db2.gz NKLPZXAILGSJGG-SFHVURJKSA-N 0 0 419.485 2.153 50 0 biogenic HEAARN O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCc1ccncc1 ZINC000096232681 568708261 /nfs/dbraw/zinc/70/82/61/568708261.db2.gz RQNUSOZYLLIFTI-FQEVSTJZSA-N 0 0 419.485 2.165 50 0 HEAARN CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccs3)CC2)c1C ZINC000096236073 568708306 /nfs/dbraw/zinc/70/83/06/568708306.db2.gz ZVPBHVXDXQWUEB-BQYQJAHWSA-N 0 0 408.549 2.128 50 0 HEAARN COc1ccc(-c2cc3c(=O)n(CC(=O)NCCc4cccs4)nc(C)n3n2)cc1 ZINC000021525930 568709399 /nfs/dbraw/zinc/70/93/99/568709399.db2.gz TZAASPOJNCBPRX-UHFFFAOYSA-N 0 0 423.498 2.295 50 0 HEAARN CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(=O)NCc1ccco1 ZINC000021535711 568711843 /nfs/dbraw/zinc/71/18/43/568711843.db2.gz ZHUGUHRQZSODGA-LJQANCHMSA-N 0 0 419.503 2.174 50 0 HEAARN COc1cccc(CNC(=O)c2cnc3sc(N4CCC[C@H](C)C4)nn3c2=O)c1 ZINC000021537639 568712747 /nfs/dbraw/zinc/71/27/47/568712747.db2.gz NCIQAXACGAUGMM-ZDUSSCGKSA-N 0 0 413.503 2.326 50 0 HEAARN CCC(=O)N1CCC2(CC1)OC[C@H](C(=O)N1CCCC1)N2C(=O)c1ccc(C)cc1 ZINC000096274924 568714248 /nfs/dbraw/zinc/71/42/48/568714248.db2.gz KEGGKGZOGPDOSE-LJQANCHMSA-N 0 0 413.518 2.187 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(-c2csc(NC(=O)/C=C\c3cnn(C)c3)n2)cc1 ZINC000096307248 568723596 /nfs/dbraw/zinc/72/35/96/568723596.db2.gz WCPCWUDSVLYIJU-WTKPLQERSA-N 0 0 417.516 2.446 50 0 HEAARN COc1ccc(NC(=O)CN2C(=O)COc3ccc(C(=O)N4CCCC4)cc32)cc1 ZINC000021635243 568725375 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/nfs/dbraw/zinc/74/53/01/568745301.db2.gz NPPNBARXHSGFLR-UHFFFAOYSA-N 0 0 417.466 2.070 50 0 HEAARN COc1ccc(-c2cc3c(=O)[nH]nc(CC(=O)Nc4ccc5c(c4)OCO5)n3n2)cc1 ZINC000096397893 568746555 /nfs/dbraw/zinc/74/65/55/568746555.db2.gz YFOKPDLZXPKGMK-UHFFFAOYSA-N 0 0 419.397 2.415 50 0 HEAARN O=S(=O)(c1cc(F)ccc1F)N1CCN(c2cc(-c3ccncc3)[nH]n2)CC1 ZINC000096398178 568746770 /nfs/dbraw/zinc/74/67/70/568746770.db2.gz QOCLTFUOAZQTEN-UHFFFAOYSA-N 0 0 405.430 2.261 50 0 HEAARN CC[C@@H](C)NC(=O)N1CCC(N2CCN(Cc3ccc(C)cc3)C(=O)C2=O)CC1 ZINC000021717429 568750000 /nfs/dbraw/zinc/75/00/00/568750000.db2.gz OEFPZNWLYPUOLX-QGZVFWFLSA-N 0 0 400.523 2.138 50 0 HEAARN CCOC(=O)c1c(C)n(CC)c(C)c1S(=O)(=O)NCC(=O)Nc1ccccc1 ZINC000021717664 568750169 /nfs/dbraw/zinc/75/01/69/568750169.db2.gz BGPUDKQTWWAWOQ-UHFFFAOYSA-N 0 0 407.492 2.219 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(/C=C\C(=O)N2CCCC[C@H]2C2OCCO2)cc1 ZINC000096402717 568750269 /nfs/dbraw/zinc/75/02/69/568750269.db2.gz OYVSLJQZGDLBDR-XGCMIMOYSA-N 0 0 422.547 2.484 50 0 HEAARN O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)Nc1cccc2nsnc21 ZINC000019078059 568751122 /nfs/dbraw/zinc/75/11/22/568751122.db2.gz XGGOULAQCFTHEU-GOSISDBHSA-N 0 0 413.484 2.475 50 0 HEAARN Cc1ccc(-c2nc(CN3CCC[C@@H](C(=O)N[C@@H]4CCCCNC4=O)C3)no2)cc1 ZINC000021724746 568751354 /nfs/dbraw/zinc/75/13/54/568751354.db2.gz QUGIGWWTDAMBGO-QZTJIDSGSA-N 0 0 411.506 2.042 50 0 HEAARN CN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCC(=O)NCc1cccc(F)c1 ZINC000021782306 568752870 /nfs/dbraw/zinc/75/28/70/568752870.db2.gz DKIZAJIRDPQJKX-QHCPKHFHSA-N 0 0 422.460 2.057 50 0 HEAARN Cc1cc(C)cc(OCCN(C)[C@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)c1 ZINC000015103213 568755936 /nfs/dbraw/zinc/75/59/36/568755936.db2.gz UPWPVROQQKWOOX-MRXNPFEDSA-N 0 0 405.520 2.289 50 0 HEAARN Cc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCC2)c(C)c1 ZINC000021869970 568756344 /nfs/dbraw/zinc/75/63/44/568756344.db2.gz GMPFKKBBRRRSRN-OAQYLSRUSA-N 0 0 421.563 2.119 50 0 HEAARN COCCCNC(=O)C1CCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000021880550 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568774877 /nfs/dbraw/zinc/77/48/77/568774877.db2.gz LAPIXYVVYVHBEZ-HNNXBMFYSA-N 0 0 401.492 2.405 50 0 HEAARN CCOC(=O)c1c(C)oc2ncn(CC(=O)N[C@@H]3CCOc4ccccc43)c(=O)c21 ZINC000027990618 568776169 /nfs/dbraw/zinc/77/61/69/568776169.db2.gz IDIDWTRWMDNKSC-CQSZACIVSA-N 0 0 411.414 2.115 50 0 HEAARN O=C1CCc2cc(S(=O)(=O)NCc3cccnc3-c3cccnc3)cc3c2N1CC3 ZINC000225643899 568778108 /nfs/dbraw/zinc/77/81/08/568778108.db2.gz APXJRTOMMITLTA-UHFFFAOYSA-N 0 0 420.494 2.457 50 0 HEAARN COC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3cccnc3)CC2)cc1 ZINC000225656452 568778255 /nfs/dbraw/zinc/77/82/55/568778255.db2.gz MDILXNPYKUNAPB-UHFFFAOYSA-N 0 0 404.492 2.455 50 0 HEAARN Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@H](O)c3csc4ccccc43)cc21 ZINC000225697066 568779058 /nfs/dbraw/zinc/77/90/58/568779058.db2.gz VZGBNEIVEZICCB-OAHLLOKOSA-N 0 0 404.469 2.358 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccccc1F)NCc1ccc(-c2cccnc2)nc1 ZINC000225764681 568781337 /nfs/dbraw/zinc/78/13/37/568781337.db2.gz APEREVZWAGDLMK-UHFFFAOYSA-N 0 0 414.462 2.268 50 0 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HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1C ZINC000003516464 568911759 /nfs/dbraw/zinc/91/17/59/568911759.db2.gz PDGCYYCBFAIMOK-ZDUSSCGKSA-N 0 0 416.430 2.399 50 0 HEAARN CN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000003521231 568912042 /nfs/dbraw/zinc/91/20/42/568912042.db2.gz NQKGIUGNANZJQN-GOSISDBHSA-N 0 0 401.484 2.080 50 0 HEAARN Cc1cc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)no1 ZINC000003533068 568913282 /nfs/dbraw/zinc/91/32/82/568913282.db2.gz HCJPPCXNIQJKLF-UHFFFAOYSA-N 0 0 403.460 2.493 50 0 HEAARN CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OC ZINC000001306976 568913564 /nfs/dbraw/zinc/91/35/64/568913564.db2.gz NERYGUCMQAESAQ-UYRXBGFRSA-N 0 0 421.478 2.057 50 0 HEAARN CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc2c(c1)OCO2 ZINC000004148411 568916596 /nfs/dbraw/zinc/91/65/96/568916596.db2.gz LYCAWABTZCRWSR-KRWDZBQOSA-N 0 0 401.444 2.484 50 0 HEAARN CC1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)CC1 ZINC000003593439 568918304 /nfs/dbraw/zinc/91/83/04/568918304.db2.gz MMCDXSPKADOTQK-SFHVURJKSA-N 0 0 408.296 2.475 50 0 HEAARN O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000031242713 568920510 /nfs/dbraw/zinc/92/05/10/568920510.db2.gz DAYUAJACZRZECU-LSDHHAIUSA-N 0 0 422.528 2.105 50 0 HEAARN O=C(NCCN1CCCC[C@@H]1CO)c1ccccc1S(=O)(=O)Cc1ccccc1 ZINC000670448976 568922035 /nfs/dbraw/zinc/92/20/35/568922035.db2.gz WHHIHBSRKMPWDA-LJQANCHMSA-N 0 0 416.543 2.237 50 0 HEAARN O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)C1(c2ccccc2)CC1 ZINC000025837100 568922947 /nfs/dbraw/zinc/92/29/47/568922947.db2.gz DVFQDZXTYRPIPK-UHFFFAOYSA-N 0 0 406.529 2.117 50 0 HEAARN C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)c1ccc(F)cc1 ZINC000031311529 568922970 /nfs/dbraw/zinc/92/29/70/568922970.db2.gz YTEJBXXCJCBOIH-CYBMUJFWSA-N 0 0 408.451 2.377 50 0 HEAARN COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c(OC)c1 ZINC000012733060 568923155 /nfs/dbraw/zinc/92/31/55/568923155.db2.gz WDSKKELSPWUEIN-UHFFFAOYSA-N 0 0 407.444 2.278 50 0 HEAARN CCOc1ccc(C(=O)N[C@@H](C(=O)NC[C@H](C(C)C)N2CCOCC2)C(C)C)cc1 ZINC000012735287 568924685 /nfs/dbraw/zinc/92/46/85/568924685.db2.gz VFTKPBCXZZGQOK-NHCUHLMSSA-N 0 0 419.566 2.313 50 0 HEAARN Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3CCC[C@H](C(N)=O)C3)c(=O)c12 ZINC000031750679 568930265 /nfs/dbraw/zinc/93/02/65/568930265.db2.gz FXMWRJLVGRGQRT-HNNXBMFYSA-N 0 0 410.499 2.157 50 0 HEAARN O=C([O-])C1CCN(S(=O)(=O)NC[C@H](c2ccccc2)[NH+]2CCCCCC2)CC1 ZINC000670455425 568930566 /nfs/dbraw/zinc/93/05/66/568930566.db2.gz QAYSQXKRCVITPN-LJQANCHMSA-N 0 0 409.552 2.235 50 0 HEAARN COc1ccc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)c(Br)n1 ZINC000084067852 568934766 /nfs/dbraw/zinc/93/47/66/568934766.db2.gz MMVIFBWOHUIJIP-UHFFFAOYSA-N 0 0 412.269 2.244 50 0 HEAARN COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)NCc1ccccc1 ZINC000004045773 568936194 /nfs/dbraw/zinc/93/61/94/568936194.db2.gz YDFNCVPEBZBHFU-BTYIYWSLSA-N 0 0 410.426 2.180 50 0 biogenic HEAARN O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000004057173 568936736 /nfs/dbraw/zinc/93/67/36/568936736.db2.gz XROUJBLMKOJDOS-GFCCVEGCSA-N 0 0 403.489 2.126 50 0 HEAARN CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(OC)c3)o2)CC1 ZINC000004076665 568938233 /nfs/dbraw/zinc/93/82/33/568938233.db2.gz ZJJZVQBDQXBQST-UHFFFAOYSA-N 0 0 406.464 2.138 50 0 HEAARN Cn1c2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2n(C)c(=O)c1=O ZINC000001425425 568939036 /nfs/dbraw/zinc/93/90/36/568939036.db2.gz LLXMXUVKSZPZTP-UHFFFAOYSA-N 0 0 414.270 2.345 50 0 HEAARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(NC(=O)c2ccccc2)C1=S ZINC000001427469 568939569 /nfs/dbraw/zinc/93/95/69/568939569.db2.gz NJKCFMZJUDWQGD-INIZCTEOSA-N 0 0 414.462 2.317 50 0 HEAARN COc1cccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2ccc(F)cc2)c1 ZINC000001429299 568939776 /nfs/dbraw/zinc/93/97/76/568939776.db2.gz TVULHIBKKHGGAG-UHFFFAOYSA-N 0 0 419.416 2.490 50 0 HEAARN Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(Cc3nsc(N(C)C)n3)C2)cc1 ZINC000084160358 568941220 /nfs/dbraw/zinc/94/12/20/568941220.db2.gz UUIIQPSCVHOHRW-OAHLLOKOSA-N 0 0 409.581 2.103 50 0 HEAARN Cn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000004863301 568941236 /nfs/dbraw/zinc/94/12/36/568941236.db2.gz KGBBHJWWWWKMBO-UHFFFAOYSA-N 0 0 409.537 2.111 50 0 HEAARN C=C1c2cc(OC)c(OC)cc2C[C@@H]2N1C(=O)[C@@H](C)N1C(=O)c3ccccc3[C@]21O ZINC000004090256 568942052 /nfs/dbraw/zinc/94/20/52/568942052.db2.gz MYDISRGNUUMTEC-GQIHDASDSA-N 0 0 406.438 2.131 50 0 biogenic HEAARN CCOCCCNC(=O)C1CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC1 ZINC000004100927 568942609 /nfs/dbraw/zinc/94/26/09/568942609.db2.gz GFNFCKXMBRCZGG-UHFFFAOYSA-N 0 0 405.605 2.100 50 0 HEAARN O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000012755583 568942830 /nfs/dbraw/zinc/94/28/30/568942830.db2.gz YNCSSUHAPFYYSA-UHFFFAOYSA-N 0 0 420.437 2.274 50 0 HEAARN COC(=O)c1ccc(S(=O)(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000012757483 568943298 /nfs/dbraw/zinc/94/32/98/568943298.db2.gz ROISQROXAGBWRL-CYBMUJFWSA-N 0 0 411.501 2.258 50 0 HEAARN CN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)[C@H]1CCS(=O)(=O)C1 ZINC000004162812 568947581 /nfs/dbraw/zinc/94/75/81/568947581.db2.gz OEVTZSJQEOGMBK-AWEZNQCLSA-N 0 0 415.467 2.113 50 0 HEAARN C[C@H](C(=O)Nc1cc(F)ccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000012766540 568948583 /nfs/dbraw/zinc/94/85/83/568948583.db2.gz VYIPAIWJUBFRMO-OAHLLOKOSA-N 0 0 423.485 2.439 50 0 HEAARN C[C@@H](NC(=O)CSc1nnc(-c2cccs2)n1CC(N)=O)c1ccccc1 ZINC000012769105 568950147 /nfs/dbraw/zinc/95/01/47/568950147.db2.gz XKOAHXBXFLURTM-GFCCVEGCSA-N 0 0 401.517 2.461 50 0 HEAARN CCN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3OC)cc2)CC1 ZINC000012770468 568951687 /nfs/dbraw/zinc/95/16/87/568951687.db2.gz QEQXDMFHULYGEL-UHFFFAOYSA-N 0 0 417.531 2.203 50 0 HEAARN COc1ccccc1CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000012772128 568952174 /nfs/dbraw/zinc/95/21/74/568952174.db2.gz QUVOAIYVIPHCGG-UHFFFAOYSA-N 0 0 402.394 2.309 50 0 HEAARN Cc1ccccc1Cn1c(=O)c2c(nc3n2CCCN3Cc2ccco2)n(C)c1=O ZINC000004249255 568954070 /nfs/dbraw/zinc/95/40/70/568954070.db2.gz BDDQCWQKGXHIMN-UHFFFAOYSA-N 0 0 405.458 2.257 50 0 HEAARN CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc(F)cc1 ZINC000012779800 568956731 /nfs/dbraw/zinc/95/67/31/568956731.db2.gz JWBUKJFXZNPXEW-LJQANCHMSA-N 0 0 422.478 2.216 50 0 HEAARN CCCCNC(=O)Cn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)n(CC)c1=O ZINC000084744568 568957881 /nfs/dbraw/zinc/95/78/81/568957881.db2.gz NDSCXBLZBLDPAF-UHFFFAOYSA-N 0 0 409.531 2.096 50 0 HEAARN Cc1cc(C)c(C(=O)OCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)c(C)c1 ZINC000007975376 568959989 /nfs/dbraw/zinc/95/99/89/568959989.db2.gz UJQYPTHPCFADRJ-JOCHJYFZSA-N 0 0 409.442 2.267 50 0 HEAARN CCOC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)nc(C)c1C(=O)OCC ZINC000004317598 568962670 /nfs/dbraw/zinc/96/26/70/568962670.db2.gz VODGWBINAAQKKC-UHFFFAOYSA-N 0 0 419.459 2.163 50 0 HEAARN CCCNC(=O)CN(C)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O ZINC000007986688 568964844 /nfs/dbraw/zinc/96/48/44/568964844.db2.gz FHFKHMAHMXVPTH-UHFFFAOYSA-N 0 0 416.478 2.249 50 0 HEAARN O=C(CCc1nnc2ccc(N3CCCCC3)nn21)Nc1ccc2c(c1)OCCO2 ZINC000015678873 568966567 /nfs/dbraw/zinc/96/65/67/568966567.db2.gz CSAMXBMYPUAUIO-UHFFFAOYSA-N 0 0 408.462 2.457 50 0 HEAARN COc1ccc(CC(=O)N2CCN(C(=O)c3cc(-c4ccco4)n[nH]3)CC2)cc1OC ZINC000015680669 568967605 /nfs/dbraw/zinc/96/76/05/568967605.db2.gz FXWZUSFGIXYHFU-UHFFFAOYSA-N 0 0 424.457 2.214 50 0 HEAARN CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)nc1C ZINC000008016861 568968812 /nfs/dbraw/zinc/96/88/12/568968812.db2.gz BBWFQNPXBSUOPG-UHFFFAOYSA-N 0 0 408.505 2.321 50 0 HEAARN O=C([C@H](Sc1nnnn1Cc1cccs1)c1ccccc1)N1CCOCC1 ZINC000008075761 568972307 /nfs/dbraw/zinc/97/23/07/568972307.db2.gz WYQVTJRVWFSYGT-MRXNPFEDSA-N 0 0 401.517 2.475 50 0 HEAARN O=C(CC1CCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000008090145 568973465 /nfs/dbraw/zinc/97/34/65/568973465.db2.gz LLQQUZNIOSBMDK-UHFFFAOYSA-N 0 0 408.520 2.261 50 0 HEAARN CC(C)[C@H](NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)c1ccc2c(c1)OCCO2 ZINC000008124917 568974678 /nfs/dbraw/zinc/97/46/78/568974678.db2.gz YHZYXCLHWRPKJI-NRFANRHFSA-N 0 0 423.469 2.365 50 0 HEAARN CCNC(=O)[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000008131445 568975502 /nfs/dbraw/zinc/97/55/02/568975502.db2.gz GRBXCTFATGCZFN-ZDUSSCGKSA-N 0 0 415.943 2.159 50 0 HEAARN O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1cccc2cccnc21 ZINC000008132825 568976105 /nfs/dbraw/zinc/97/61/05/568976105.db2.gz AGEWTCFQPRANKQ-JOCHJYFZSA-N 0 0 402.410 2.403 50 0 HEAARN Cc1ccc(C)c(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1 ZINC000008136388 568977132 /nfs/dbraw/zinc/97/71/32/568977132.db2.gz DFQAQFPWURHZHK-UHFFFAOYSA-N 0 0 411.487 2.231 50 0 HEAARN COC(=O)c1ccc(OC)c(CN2CCN(Cc3ccc(C)cc3)S2(=O)=O)c1 ZINC000015725745 568978027 /nfs/dbraw/zinc/97/80/27/568978027.db2.gz HKYPYJWUQCKNSB-UHFFFAOYSA-N 0 0 404.488 2.353 50 0 HEAARN CC(=O)NCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000008156383 568978045 /nfs/dbraw/zinc/97/80/45/568978045.db2.gz OUOOVOYVIHIJGM-UHFFFAOYSA-N 0 0 410.536 2.064 50 0 HEAARN CCOc1ccc(CCNC(=O)[C@@H](C)N2c3cc(C)nn3CCC2=O)cc1OCC ZINC000015728587 568979078 /nfs/dbraw/zinc/97/90/78/568979078.db2.gz UUDMQSJDVZIPRW-MRXNPFEDSA-N 0 0 414.506 2.473 50 0 HEAARN Cc1cc(NC(=O)[C@H](C)n2nc(C)c(S(=O)(=O)N(C)Cc3ccco3)c2C)no1 ZINC000012809466 568979914 /nfs/dbraw/zinc/97/99/14/568979914.db2.gz BCDADIGTRSPTSJ-AWEZNQCLSA-N 0 0 421.479 2.410 50 0 HEAARN CNS(=O)(=O)c1cc(C(=O)NCCCn2cnc3ccccc32)ccc1Cl ZINC000008174356 568980004 /nfs/dbraw/zinc/98/00/04/568980004.db2.gz BKGVYTZGYLKBLA-UHFFFAOYSA-N 0 0 406.895 2.418 50 0 HEAARN COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)cc1 ZINC000008184056 568980163 /nfs/dbraw/zinc/98/01/63/568980163.db2.gz JRKATTPPKANAEF-AWEZNQCLSA-N 0 0 420.487 2.001 50 0 HEAARN CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3sccc3C(N)=O)c2O1 ZINC000008193656 568981923 /nfs/dbraw/zinc/98/19/23/568981923.db2.gz MXVBHRHAGGFIRH-UHFFFAOYSA-N 0 0 404.444 2.121 50 0 HEAARN O=c1cc(CN2CCN(c3ncccn3)CC2)nc2sc(C3CCCCC3)nn21 ZINC000015731917 568982290 /nfs/dbraw/zinc/98/22/90/568982290.db2.gz ZPHMMYHKAAOQDW-UHFFFAOYSA-N 0 0 411.535 2.311 50 0 HEAARN O=C(c1cn2ccccc2n1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008217051 568983111 /nfs/dbraw/zinc/98/31/11/568983111.db2.gz VGIOCAXQCNQGTM-UHFFFAOYSA-N 0 0 402.451 2.010 50 0 HEAARN COc1cccc(NC(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)c1 ZINC000015734355 568983639 /nfs/dbraw/zinc/98/36/39/568983639.db2.gz ADHOOJOMNKGOQQ-UHFFFAOYSA-N 0 0 411.462 2.366 50 0 HEAARN Cc1cc(C)n(CCCNC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)n1 ZINC000008277989 568987121 /nfs/dbraw/zinc/98/71/21/568987121.db2.gz HNMDUWBJQZJJKK-UHFFFAOYSA-N 0 0 414.531 2.480 50 0 HEAARN COc1ccc(NC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000008287278 568987680 /nfs/dbraw/zinc/98/76/80/568987680.db2.gz XNRIKGJTPIETJI-UHFFFAOYSA-N 0 0 410.257 2.487 50 0 HEAARN COc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)cc1 ZINC000008313378 568989223 /nfs/dbraw/zinc/98/92/23/568989223.db2.gz VRKBGUTUDSJUEK-GOSISDBHSA-N 0 0 409.486 2.449 50 0 HEAARN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)CC1 ZINC000012379416 568990334 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O=C(Cn1cnc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCc2ccccc21 ZINC000015767825 568995728 /nfs/dbraw/zinc/99/57/28/568995728.db2.gz QLKMRBSVKFGDJY-UHFFFAOYSA-N 0 0 408.483 2.224 50 0 HEAARN O=C(Cn1cnc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccccc1F ZINC000015767815 568995763 /nfs/dbraw/zinc/99/57/63/568995763.db2.gz FLKFBPRCLKCOCF-UHFFFAOYSA-N 0 0 400.435 2.412 50 0 HEAARN Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN2CCc3ccccc32)CC1 ZINC000038425968 568995815 /nfs/dbraw/zinc/99/58/15/568995815.db2.gz QHBFBFSCXZYGIP-UHFFFAOYSA-N 0 0 406.530 2.449 50 0 HEAARN CCc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 ZINC000006081882 568996051 /nfs/dbraw/zinc/99/60/51/568996051.db2.gz WNEZGSWZTSOBEV-WMLDXEAASA-N 0 0 423.469 2.271 50 0 HEAARN CCOc1ccc(CCNC(=O)Cn2ncn3nc(-c4ccccc4)cc3c2=O)cc1 ZINC000015772542 568998616 /nfs/dbraw/zinc/99/86/16/568998616.db2.gz VDDQXORWASHHMG-UHFFFAOYSA-N 0 0 417.469 2.316 50 0 HEAARN CCOC(=O)c1c(CC)[nH]nc1S(=O)(=O)NCc1ccc(Br)cc1 ZINC000085602223 569003687 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CC1=C(C(=O)OC(C)C)[C@@]2(c3ccccc3NC2=O)C(C(=O)OC(C)C)=C(N)O1 ZINC000001516882 569010054 /nfs/dbraw/zinc/01/00/54/569010054.db2.gz VRFRLXYIQZMBOY-NRFANRHFSA-N 0 0 400.431 2.254 50 0 HEAARN CC(C)n1cnn(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=S ZINC000012878580 569014028 /nfs/dbraw/zinc/01/40/28/569014028.db2.gz IZZVLDCSDUKZCG-UHFFFAOYSA-N 0 0 413.544 2.488 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC2=NS(=O)(=O)c3ccccc32)c1 ZINC000006144368 569014430 /nfs/dbraw/zinc/01/44/30/569014430.db2.gz DQEUPGGQTHSYKK-UHFFFAOYSA-N 0 0 423.516 2.287 50 0 HEAARN COc1ccccc1CCNC(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1 ZINC000015858600 569014930 /nfs/dbraw/zinc/01/49/30/569014930.db2.gz YBQDKSGWPZJZNC-UHFFFAOYSA-N 0 0 416.499 2.370 50 0 biogenic HEAARN CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3ccc4c(c3)nnn4C)CC2)cc1 ZINC000015863222 569016020 /nfs/dbraw/zinc/01/60/20/569016020.db2.gz FRXSTBOKXTUBFG-UHFFFAOYSA-N 0 0 420.473 2.418 50 0 HEAARN Cc1nn(C)c(=O)c(-c2nnn(CC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)n2)c1C ZINC000035287205 569017780 /nfs/dbraw/zinc/01/77/80/569017780.db2.gz OMBZURZNFFPLMG-APHBMKBZSA-N 0 0 402.499 2.055 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1(c2ccccc2)CC1 ZINC000012882561 569019119 /nfs/dbraw/zinc/01/91/19/569019119.db2.gz XGGYKGNTXWSDAW-UHFFFAOYSA-N 0 0 416.499 2.459 50 0 HEAARN CCCCc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)N1CCCCC1 ZINC000015883545 569019374 /nfs/dbraw/zinc/01/93/74/569019374.db2.gz OTSDGNYZBOBXPX-UHFFFAOYSA-N 0 0 404.536 2.079 50 0 HEAARN COc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccccc3)ccc2=O)cc1OC ZINC000015884269 569019571 /nfs/dbraw/zinc/01/95/71/569019571.db2.gz WICMCXWBBQCWKV-UHFFFAOYSA-N 0 0 408.414 2.152 50 0 HEAARN O=C(Cc1cccs1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 ZINC000015884017 569019766 /nfs/dbraw/zinc/01/97/66/569019766.db2.gz DXPBWALRLBJSII-UHFFFAOYSA-N 0 0 423.477 2.302 50 0 HEAARN CNS(=O)(=O)Cc1ccccc1CNC(=O)Cc1csc(-c2ccccn2)n1 ZINC000012895342 569020525 /nfs/dbraw/zinc/02/05/25/569020525.db2.gz JGQZTTXRHXMJGD-UHFFFAOYSA-N 0 0 416.528 2.113 50 0 HEAARN CCc1nnc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)CC)CC2)s1 ZINC000012900190 569020631 /nfs/dbraw/zinc/02/06/31/569020631.db2.gz JZOKWUGPEDETRA-UHFFFAOYSA-N 0 0 408.549 2.423 50 0 HEAARN CNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000012902333 569020644 /nfs/dbraw/zinc/02/06/44/569020644.db2.gz QKOCZYYNSLUISL-KRWDZBQOSA-N 0 0 402.472 2.343 50 0 HEAARN CCCN(Cn1nc(Cc2csc(C)n2)oc1=S)[C@H]1CCS(=O)(=O)C1 ZINC000012913898 569022056 /nfs/dbraw/zinc/02/20/56/569022056.db2.gz ZEUFQPOPOWCHPT-ZDUSSCGKSA-N 0 0 402.567 2.418 50 0 HEAARN Nc1nnc(SCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)s1 ZINC000012914012 569022095 /nfs/dbraw/zinc/02/20/95/569022095.db2.gz MPHKQMRRXLMYRU-UHFFFAOYSA-N 0 0 401.920 2.349 50 0 HEAARN O=C(CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)NCCc1c[nH]c2ccccc12 ZINC000012916323 569022342 /nfs/dbraw/zinc/02/23/42/569022342.db2.gz SYNTWNCGZMXVKC-QGZVFWFLSA-N 0 0 415.515 2.109 50 0 HEAARN COc1ccc(COC[C@@H](O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1 ZINC000012917051 569022444 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O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccc2c(c1)NC(=O)CO2 ZINC000012936998 569027417 /nfs/dbraw/zinc/02/74/17/569027417.db2.gz LKQBPHJQWCZQQV-UHFFFAOYSA-N 0 0 415.471 2.030 50 0 HEAARN CNS(=O)(=O)c1cc(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc(C)c1C ZINC000012937534 569027903 /nfs/dbraw/zinc/02/79/03/569027903.db2.gz FDTPJIRWEZJIOJ-UHFFFAOYSA-N 0 0 415.515 2.490 50 0 HEAARN C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 ZINC000012940525 569028610 /nfs/dbraw/zinc/02/86/10/569028610.db2.gz VEMZFXZVEJAOMM-IYBDPMFKSA-N 0 0 418.515 2.451 50 0 HEAARN NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Br)s1 ZINC000012942460 569028784 /nfs/dbraw/zinc/02/87/84/569028784.db2.gz XOQSBAXEXKCLQO-NSHDSACASA-N 0 0 401.307 2.112 50 0 HEAARN CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(F)cc1 ZINC000012947425 569029178 /nfs/dbraw/zinc/02/91/78/569029178.db2.gz HZYHDNHLYZVGCZ-GOSISDBHSA-N 0 0 403.479 2.248 50 0 HEAARN Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000016200186 569029763 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569034818 /nfs/dbraw/zinc/03/48/18/569034818.db2.gz UVWYNRGXZLFTSS-UHFFFAOYSA-N 0 0 406.508 2.277 50 0 HEAARN CCCCN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCC1 ZINC000035398899 569035240 /nfs/dbraw/zinc/03/52/40/569035240.db2.gz ZDBYZGUKSNGJNR-UHFFFAOYSA-N 0 0 421.563 2.399 50 0 HEAARN CCCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCC1 ZINC000035398937 569035244 /nfs/dbraw/zinc/03/52/44/569035244.db2.gz SVWICUWLHMFSLA-UHFFFAOYSA-N 0 0 407.536 2.057 50 0 HEAARN COc1cc2[nH]c3c(ncn(CC(=O)NCc4ccc(F)cc4)c3=O)c2cc1OC ZINC000035423674 569036339 /nfs/dbraw/zinc/03/63/39/569036339.db2.gz ZDJUBUUFOHFZSK-UHFFFAOYSA-N 0 0 410.405 2.351 50 0 HEAARN O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1cccc2c1OCCO2 ZINC000575615990 569036547 /nfs/dbraw/zinc/03/65/47/569036547.db2.gz INQLPODEGMWYHT-UHFFFAOYSA-N 0 0 402.834 2.262 50 0 HEAARN COc1ccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1 ZINC000035446197 569037212 /nfs/dbraw/zinc/03/72/12/569037212.db2.gz WEIYEBYJOORBLQ-UHFFFAOYSA-N 0 0 420.347 2.211 50 0 HEAARN 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50 0 HEAARN Cc1noc2nc(CCC(=O)NCCCc3ccccc3)nc(N3CCOCC3)c12 ZINC000065056469 569162852 /nfs/dbraw/zinc/16/28/52/569162852.db2.gz GZTXQQAQZWEQJH-UHFFFAOYSA-N 0 0 409.490 2.444 50 0 HEAARN C[C@H](C(=O)N[C@H]1CCCC[C@H]1C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000036389585 569165327 /nfs/dbraw/zinc/16/53/27/569165327.db2.gz WEITYLOQZYIACJ-GGPKGHCWSA-N 0 0 407.580 2.217 50 0 HEAARN CCN1CCN(C(=O)CC2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 ZINC000065062010 569165965 /nfs/dbraw/zinc/16/59/65/569165965.db2.gz QGVBHYMJUHBGHF-UHFFFAOYSA-N 0 0 420.000 2.356 50 0 HEAARN COc1ccc(OC)c2c1CN(CN1C(=O)[C@@H](C)N(c3ccccc3)C1=O)C[C@H]2O ZINC000036391042 569166736 /nfs/dbraw/zinc/16/67/36/569166736.db2.gz PJJLUIDIDNSOLE-RHSMWYFYSA-N 0 0 411.458 2.368 50 0 HEAARN CC(=O)c1cc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)n(C)c1 ZINC000036394085 569168434 /nfs/dbraw/zinc/16/84/34/569168434.db2.gz WSGYQQCWHQRONQ-UHFFFAOYSA-N 0 0 403.504 2.119 50 0 HEAARN CC[C@@H](C)NC(=O)CN1CCN(CC(=O)N2CC[C@@H](C)Sc3ccccc32)CC1 ZINC000036395346 569168736 /nfs/dbraw/zinc/16/87/36/569168736.db2.gz NNDNWKJGHZZWMJ-QZTJIDSGSA-N 0 0 418.607 2.436 50 0 HEAARN CCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccccn4)ccn3n2)cc1 ZINC000169775892 569172232 /nfs/dbraw/zinc/17/22/32/569172232.db2.gz RARPKHFGAKCESN-UHFFFAOYSA-N 0 0 403.442 2.387 50 0 HEAARN CCCn1c2ccc(S(=O)(=O)N3CCC(CC(=O)NC(C)C)CC3)cc2oc1=O ZINC000065086223 569174581 /nfs/dbraw/zinc/17/45/81/569174581.db2.gz GACKWQFUZVGFEE-UHFFFAOYSA-N 0 0 423.535 2.320 50 0 HEAARN Cc1cc2c(cc1S(=O)(=O)CCC(=O)N[C@H](C)c1ccccc1)OCC(=O)N2 ZINC000006893238 569174658 /nfs/dbraw/zinc/17/46/58/569174658.db2.gz LAEDUQCFLHOJRL-CQSZACIVSA-N 0 0 402.472 2.367 50 0 HEAARN Cc1sc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)NCc1ccco1 ZINC000065097617 569176551 /nfs/dbraw/zinc/17/65/51/569176551.db2.gz PJKSCUROACKATF-UHFFFAOYSA-N 0 0 422.488 2.414 50 0 HEAARN CNC(=O)CCc1nc2ccccc2n(CC(=O)N[C@@H](C)CCc2ccccc2)c1=O ZINC000065101603 569178241 /nfs/dbraw/zinc/17/82/41/569178241.db2.gz WSNQRNUFHFJZMO-KRWDZBQOSA-N 0 0 420.513 2.213 50 0 HEAARN Cc1ccccc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCOCC3)c2c1 ZINC000065115431 569179390 /nfs/dbraw/zinc/17/93/90/569179390.db2.gz RGWBXQOESLFMAW-UHFFFAOYSA-N 0 0 401.444 2.409 50 0 HEAARN O=C(Cn1ncc2c(c1=O)N(C1CC1)C(=O)CS2)Nc1ccc(Cl)cc1F ZINC000065132698 569182747 /nfs/dbraw/zinc/18/27/47/569182747.db2.gz STJIMYKTQQIJRS-UHFFFAOYSA-N 0 0 408.842 2.276 50 0 HEAARN CC(C)CN1C(=O)CSc2cnn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c21 ZINC000065132897 569182813 /nfs/dbraw/zinc/18/28/13/569182813.db2.gz WPGCHAJBRGRIEK-UHFFFAOYSA-N 0 0 420.922 2.308 50 0 HEAARN COc1ccc(CCNC(=O)Cn2ncc3c4ccccc4[nH]c3c2=O)c(OC)c1 ZINC000006937469 569185187 /nfs/dbraw/zinc/18/51/87/569185187.db2.gz QBQOFEFUEZNTEY-UHFFFAOYSA-N 0 0 406.442 2.254 50 0 HEAARN CCCn1cc(C(=O)Nc2cccc(F)c2)c(S(=O)(=O)N2CCSCC2)n1 ZINC000065152026 569186000 /nfs/dbraw/zinc/18/60/00/569186000.db2.gz YPORTGLHEQTBCK-UHFFFAOYSA-N 0 0 412.512 2.422 50 0 HEAARN CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000006935557 569186238 /nfs/dbraw/zinc/18/62/38/569186238.db2.gz ACUUEFWNDIYMFL-UHFFFAOYSA-N 0 0 405.476 2.351 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1 ZINC000006946354 569187380 /nfs/dbraw/zinc/18/73/80/569187380.db2.gz ILIOIWVLDHHATB-INIZCTEOSA-N 0 0 404.488 2.287 50 0 HEAARN C[C@H](CNC(=O)c1cn(C)nc1S(=O)(=O)N1CCC(C)CC1)c1ccccc1 ZINC000065152312 569187404 /nfs/dbraw/zinc/18/74/04/569187404.db2.gz SPXYJIDHGFMFBF-MRXNPFEDSA-N 0 0 404.536 2.374 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(S(C)(=O)=O)ccc1C ZINC000006947686 569188581 /nfs/dbraw/zinc/18/85/81/569188581.db2.gz UUOBQTBFKQCPCD-UHFFFAOYSA-N 0 0 410.517 2.210 50 0 HEAARN O=C(NCc1ccccc1Cl)C1CCN(c2cnc(N3CCOCC3)nc2)CC1 ZINC000065166624 569188759 /nfs/dbraw/zinc/18/87/59/569188759.db2.gz UVAVWDYFYXSKMS-UHFFFAOYSA-N 0 0 415.925 2.499 50 0 HEAARN O=C(NCc1ccc(Cl)cc1)C1CCN(c2cnc(N3CCOCC3)nc2)CC1 ZINC000065166590 569188789 /nfs/dbraw/zinc/18/87/89/569188789.db2.gz DCZPWJFWRGPWGP-UHFFFAOYSA-N 0 0 415.925 2.499 50 0 HEAARN Cc1nnc2c(=O)n(CC(=O)NCc3cccc(C(F)(F)F)c3)c3cccnc3n12 ZINC000065172975 569190086 /nfs/dbraw/zinc/19/00/86/569190086.db2.gz YFOKPLJCZNVPPQ-UHFFFAOYSA-N 0 0 416.363 2.083 50 0 HEAARN O=C(Cn1c2csnc2c(=O)n(C2CC2)c1=O)Nc1ccc(Br)cc1 ZINC000065185116 569191440 /nfs/dbraw/zinc/19/14/40/569191440.db2.gz YZFVRWUBFGGXQY-UHFFFAOYSA-N 0 0 421.276 2.356 50 0 HEAARN O=C(NCCN1CCOCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1 ZINC000065178317 569191759 /nfs/dbraw/zinc/19/17/59/569191759.db2.gz MICHUYCCHVFSEU-UHFFFAOYSA-N 0 0 412.559 2.364 50 0 HEAARN Cc1ccc(OCC(=O)N2CCN(c3nc(CN4CCOCC4)cs3)CC2)cc1 ZINC000065200753 569193831 /nfs/dbraw/zinc/19/38/31/569193831.db2.gz YDEFGHNNMRBEHD-UHFFFAOYSA-N 0 0 416.547 2.011 50 0 HEAARN COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(NC(C)=O)cn4)cn3)CC2)c1 ZINC000065196873 569194885 /nfs/dbraw/zinc/19/48/85/569194885.db2.gz QLNJLHJJQBGGBU-UHFFFAOYSA-N 0 0 420.473 2.197 50 0 HEAARN Cc1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCC3)c2=O)c(Cl)c1 ZINC000065213776 569197484 /nfs/dbraw/zinc/19/74/84/569197484.db2.gz TYZMRRMVVMXOIG-UHFFFAOYSA-N 0 0 409.895 2.233 50 0 HEAARN CN(C)C(=O)NC1CCN(C(=O)c2ccccc2I)CC1 ZINC000169891534 569198913 /nfs/dbraw/zinc/19/89/13/569198913.db2.gz CWFMLUGMFRTXKC-UHFFFAOYSA-N 0 0 401.248 2.167 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1ccc(F)cc1F ZINC000007006756 569199708 /nfs/dbraw/zinc/19/97/08/569199708.db2.gz DAKGLNJYURHKEW-UHFFFAOYSA-N 0 0 415.418 2.003 50 0 HEAARN Cc1cc(C)c2c(n1)nc(C(=O)NCCCN1CCOCC1)nc2N1CCCCC1 ZINC000065232027 569201290 /nfs/dbraw/zinc/20/12/90/569201290.db2.gz PLKXXIWLGYBXGZ-UHFFFAOYSA-N 0 0 412.538 2.084 50 0 HEAARN CC(C)C[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCO ZINC000036569507 569201438 /nfs/dbraw/zinc/20/14/38/569201438.db2.gz MJDSMMFZAOREDM-MRXNPFEDSA-N 0 0 400.504 2.340 50 0 HEAARN CC[C@H](C)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC ZINC000036596624 569201539 /nfs/dbraw/zinc/20/15/39/569201539.db2.gz OILDWJOAASVCNK-WILYLXEWSA-N 0 0 414.462 2.383 50 0 HEAARN COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccccc1OC ZINC000036593278 569204310 /nfs/dbraw/zinc/20/43/10/569204310.db2.gz BCRJAWIOWBIOSP-QAPCUYQASA-N 0 0 418.519 2.370 50 0 HEAARN COc1cccc(N2CCN(C(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)CC2)c1 ZINC000036589908 569204333 /nfs/dbraw/zinc/20/43/33/569204333.db2.gz LWCHSGADYLPWCR-LJQANCHMSA-N 0 0 408.458 2.134 50 0 HEAARN COC(=O)[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(OC)cc(OC)c1)C(C)C ZINC000036594978 569204539 /nfs/dbraw/zinc/20/45/39/569204539.db2.gz QARYAASWXMKEDJ-IEBWSBKVSA-N 0 0 416.478 2.282 50 0 HEAARN CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 ZINC000036614617 569206765 /nfs/dbraw/zinc/20/67/65/569206765.db2.gz AGXGMFBKSWICIJ-UHFFFAOYSA-N 0 0 409.508 2.055 50 0 HEAARN COc1ccc(CNS(=O)(=O)c2cc3n(c2)CCCN(C(C)C)C3=O)cc1OC ZINC000065258824 569210546 /nfs/dbraw/zinc/21/05/46/569210546.db2.gz BFZULRUHPWSAKZ-UHFFFAOYSA-N 0 0 421.519 2.238 50 0 HEAARN CCCCn1c2nc(-c3cc4c(cc3Br)OCO4)n(C)c2c(=O)[nH]c1=O ZINC000013147004 569211545 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Cc1ccc(NC(=O)CSc2nnc(CCC(N)=O)n2C)c(Br)c1 ZINC000007104157 569219711 /nfs/dbraw/zinc/21/97/11/569219711.db2.gz XBKQDKWWRGAYSL-UHFFFAOYSA-N 0 0 412.313 2.035 50 0 HEAARN Cc1cc2nn(CC(=O)Nc3ccc(F)c(Cl)c3)c(=O)n2c(N2CCCC2)n1 ZINC000065307747 569219864 /nfs/dbraw/zinc/21/98/64/569219864.db2.gz WKLHAMCYVLJYKU-UHFFFAOYSA-N 0 0 404.833 2.231 50 0 HEAARN CCOc1ccc(NC(=O)Cn2nc3nc(N4CCC[C@@H](C)C4)ccn3c2=O)cc1 ZINC000065307980 569219951 /nfs/dbraw/zinc/21/99/51/569219951.db2.gz OUAUUXPINRYQFR-OAHLLOKOSA-N 0 0 410.478 2.165 50 0 HEAARN C[C@@H]1CCCN(c2ccn3c(nn(CC(=O)NCc4ccccc4Cl)c3=O)n2)C1 ZINC000065308063 569220078 /nfs/dbraw/zinc/22/00/78/569220078.db2.gz TYDCUAPLPZRGOW-CQSZACIVSA-N 0 0 414.897 2.097 50 0 HEAARN COc1cc(OC)cc(C(=O)N2CCN(c3cc(C(C)C)n4cnnc4n3)CC2)c1 ZINC000065311964 569221081 /nfs/dbraw/zinc/22/10/81/569221081.db2.gz LGNURTAOQNPCBH-UHFFFAOYSA-N 0 0 410.478 2.227 50 0 HEAARN O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccc3nncn3n2)CC1 ZINC000036704246 569221731 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/nfs/dbraw/zinc/25/59/11/569255911.db2.gz BMQBZILDUWCURF-UHFFFAOYSA-N 0 0 407.265 2.419 50 0 HEAARN Cc1ccc(-c2ccc(=O)n(CCNC(=O)COc3ccc4c(c3)OCO4)n2)cc1 ZINC000013602958 569256591 /nfs/dbraw/zinc/25/65/91/569256591.db2.gz PZDFKZROPCUXEK-UHFFFAOYSA-N 0 0 407.426 2.143 50 0 HEAARN C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)c2ccc3c(c2)NC(=O)CO3)C1=O ZINC000014094937 569258670 /nfs/dbraw/zinc/25/86/70/569258670.db2.gz PMIPJTOUZPDUJU-HSZRJFAPSA-N 0 0 419.437 2.156 50 0 HEAARN Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cc1S(=O)(=O)N(C)C ZINC000014279054 569259293 /nfs/dbraw/zinc/25/92/93/569259293.db2.gz DPRRSDLCVTWCAW-HNNXBMFYSA-N 0 0 405.451 2.449 50 0 HEAARN Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1S(=O)(=O)N(C)C ZINC000014279051 569259320 /nfs/dbraw/zinc/25/93/20/569259320.db2.gz DPRRSDLCVTWCAW-OAHLLOKOSA-N 0 0 405.451 2.449 50 0 HEAARN C[C@H](OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)NC(=O)NC1CCCC1 ZINC000016714516 569261313 /nfs/dbraw/zinc/26/13/13/569261313.db2.gz ANTINVXQVGFWGY-AWEZNQCLSA-N 0 0 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COCCNC(=O)CSc1cn(CC(=O)N2C[C@@H](C)O[C@@H](C)C2)c2ccccc12 ZINC000017246649 569276702 /nfs/dbraw/zinc/27/67/02/569276702.db2.gz DXCYXJIRNCMHOP-IYBDPMFKSA-N 0 0 419.547 2.132 50 0 HEAARN CCOC(=O)C1CCN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)CC1 ZINC000002869526 569278157 /nfs/dbraw/zinc/27/81/57/569278157.db2.gz LSYGNKUMWMETRC-UHFFFAOYSA-N 0 0 420.890 2.047 50 0 HEAARN C[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(F)c(F)c1 ZINC000002092092 569280604 /nfs/dbraw/zinc/28/06/04/569280604.db2.gz MDHMFQLJCYZIRM-MJBXVCDLSA-N 0 0 416.428 2.282 50 0 biogenic HEAARN COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N23)cc1OC ZINC000002097103 569281008 /nfs/dbraw/zinc/28/10/08/569281008.db2.gz GBMDCLKOZOHTBK-HTAPYJJXSA-N 0 0 405.454 2.500 50 0 biogenic HEAARN O=C(c1ccoc1)N1CCN([C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000252494614 569290687 /nfs/dbraw/zinc/29/06/87/569290687.db2.gz NZVFODNFVHHZSQ-VQTJNVASSA-N 0 0 417.531 2.327 50 0 HEAARN O=C(c1ccoc1)N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000252494612 569290744 /nfs/dbraw/zinc/29/07/44/569290744.db2.gz NZVFODNFVHHZSQ-PMACEKPBSA-N 0 0 417.531 2.327 50 0 HEAARN Cc1ccccc1C1=NN(S(C)(=O)=O)[C@@H](c2ccccc2NS(C)(=O)=O)C1 ZINC000252499646 569291049 /nfs/dbraw/zinc/29/10/49/569291049.db2.gz SDILMDARZXJVQC-GOSISDBHSA-N 0 0 407.517 2.477 50 0 HEAARN O=C(CCNC(=O)[C@H]1[C@@H]2CCCC[C@@H]21)N1CCN(C(=O)[C@H]2[C@@H]3CCCC[C@@H]32)CC1 ZINC000252512570 569291968 /nfs/dbraw/zinc/29/19/68/569291968.db2.gz SJVHUAZNDDUQDA-VUGINNAHSA-N 0 0 401.551 2.036 50 0 HEAARN CSCC[C@@H](NC(=O)Cn1nc(-c2ccco2)ccc1=O)c1nnc2ccccn21 ZINC000252527811 569292620 /nfs/dbraw/zinc/29/26/20/569292620.db2.gz DKPLEONGZSEQRD-OAHLLOKOSA-N 0 0 424.486 2.157 50 0 HEAARN O=C(C[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@@H](CO)c1ccccc1 ZINC000252533064 569292649 /nfs/dbraw/zinc/29/26/49/569292649.db2.gz FUJKXBTWUWJHDT-UXHICEINSA-N 0 0 420.469 2.075 50 0 HEAARN COCc1nnc(NC(=O)CC[C@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)s1 ZINC000252537109 569292907 /nfs/dbraw/zinc/29/29/07/569292907.db2.gz KHWUJLOXMCUSCK-GFCCVEGCSA-N 0 0 423.882 2.382 50 0 HEAARN COc1ccc2c(ccn2CCNC(=O)C[C@H]2NC(=O)N(Cc3ccccc3)C2=O)c1 ZINC000252549456 569294028 /nfs/dbraw/zinc/29/40/28/569294028.db2.gz RGEWARIPVHFIPN-LJQANCHMSA-N 0 0 420.469 2.481 50 0 HEAARN COc1ccc(CCN2C(=O)N[C@](NC(=O)c3ccco3)(C(F)(F)F)C2=O)cc1 ZINC000002199396 569294790 /nfs/dbraw/zinc/29/47/90/569294790.db2.gz NRFUAYJAIOOSFS-KRWDZBQOSA-N 0 0 411.336 2.276 50 0 HEAARN O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc(N2CCCC2=O)cc1 ZINC000007641948 569298257 /nfs/dbraw/zinc/29/82/57/569298257.db2.gz AVPZEGQTUZQQGA-HSZRJFAPSA-N 0 0 403.438 2.390 50 0 HEAARN CSc1ncccc1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000007657797 569299277 /nfs/dbraw/zinc/29/92/77/569299277.db2.gz ALCUXULYRJTIQB-UHFFFAOYSA-N 0 0 408.501 2.181 50 0 HEAARN NC(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000007683600 569300542 /nfs/dbraw/zinc/30/05/42/569300542.db2.gz LDYROOCWEXHNLY-MRXNPFEDSA-N 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O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(c2ccccc2)CC1 ZINC000004790000 132288766 /nfs/dbraw/zinc/28/87/66/132288766.db2.gz QLJQJYZZTRHEJS-QGZVFWFLSA-N 0 0 419.572 2.498 50 0 HEAARN Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C[C@@H]2C)cc1 ZINC000004924369 132294586 /nfs/dbraw/zinc/29/45/86/132294586.db2.gz CJOFEIGBHCMPBQ-HNNXBMFYSA-N 0 0 401.488 2.339 50 0 HEAARN C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21)C(=O)N1CCCC1 ZINC000005872724 132308297 /nfs/dbraw/zinc/30/82/97/132308297.db2.gz GWMMKJOREDIAPK-CQSZACIVSA-N 0 0 419.503 2.336 50 0 HEAARN O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2)CC1 ZINC000006103393 132309166 /nfs/dbraw/zinc/30/91/66/132309166.db2.gz CQAFSOKSQFRRTE-UHFFFAOYSA-N 0 0 407.470 2.319 50 0 HEAARN Cc1ccc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)s1 ZINC000006625866 132312179 /nfs/dbraw/zinc/31/21/79/132312179.db2.gz GIHLUKQGGUBIBB-UHFFFAOYSA-N 0 0 415.471 2.093 50 0 HEAARN O=C(CCNC(=O)c1ccc(Br)cc1)N1CCN(c2ccccn2)CC1 ZINC000007785365 132325819 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CCN(CC)C(=O)CSc1n[nH]c(=O)c2cc(-c3ccc(OC)c(OC)c3)nn21 ZINC000045925777 520492531 /nfs/dbraw/zinc/49/25/31/520492531.db2.gz IEMUAPYENYHHHG-UHFFFAOYSA-N 0 0 417.491 2.062 50 0 HEAARN CCOC(=O)N1CCN(C(=O)CCc2nc(-c3ccc(OCC)cc3)no2)CC1 ZINC000032779913 520943092 /nfs/dbraw/zinc/94/30/92/520943092.db2.gz DVZPJRPNMAROGS-UHFFFAOYSA-N 0 0 402.451 2.369 50 0 HEAARN CCOC(=O)N1CCN(Cn2nc([C@H]3COc4ccccc4O3)oc2=S)CC1 ZINC000025355313 520954980 /nfs/dbraw/zinc/95/49/80/520954980.db2.gz LVTMHGPJLFHHMX-OAHLLOKOSA-N 0 0 406.464 2.450 50 0 HEAARN CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)CC1 ZINC000019944457 520955444 /nfs/dbraw/zinc/95/54/44/520955444.db2.gz MOKAQHYULZFCHW-UHFFFAOYSA-N 0 0 405.890 2.433 50 0 HEAARN CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000000839882 521021227 /nfs/dbraw/zinc/02/12/27/521021227.db2.gz LUGOOPNEZZNLKZ-UHFFFAOYSA-N 0 0 417.531 2.200 50 0 HEAARN CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NCCN3CCOCC3)ccc12 ZINC000020547682 521259632 /nfs/dbraw/zinc/25/96/32/521259632.db2.gz XMWBALHVWBYHIZ-MRXNPFEDSA-N 0 0 402.491 2.351 50 0 HEAARN CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1 ZINC000032916144 521457084 /nfs/dbraw/zinc/45/70/84/521457084.db2.gz SPQPMBRYOLHADI-INIZCTEOSA-N 0 0 411.506 2.199 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)cc1 ZINC000040313025 521512595 /nfs/dbraw/zinc/51/25/95/521512595.db2.gz KKDLGDWNMLSXKK-QFIPXVFZSA-N 0 0 407.426 2.411 50 0 biogenic HEAARN CCOC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C(=O)N(c4cc(C)on4)C[C@@]34C=C[C@@H]2O4)c1 ZINC000042711811 521544461 /nfs/dbraw/zinc/54/44/61/521544461.db2.gz BHVPIWQSEUYNDZ-PBWVOLNLSA-N 0 0 423.425 2.085 50 0 HEAARN CCCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3ccc4c(c3)OCO4)cc(C3CC3)nc21 ZINC000032031689 521615105 /nfs/dbraw/zinc/61/51/05/521615105.db2.gz RTSMLZLQWATYDQ-UHFFFAOYSA-N 0 0 408.414 2.353 50 0 HEAARN CCCn1c2ccccc2n(CC(=O)N[C@@H](CN2CCOCC2)c2ccccc2)c1=O ZINC000032842961 521638318 /nfs/dbraw/zinc/63/83/18/521638318.db2.gz WJLVVCTWIYIYEZ-FQEVSTJZSA-N 0 0 422.529 2.403 50 0 HEAARN CCNC(=O)CN1CCCN(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)CC1 ZINC000056925496 521737139 /nfs/dbraw/zinc/73/71/39/521737139.db2.gz TWOHHHNBBPNMNX-UHFFFAOYSA-N 0 0 411.477 2.341 50 0 HEAARN COc1cc(C(=O)NCCNC(=O)c2cn(C)c3ccccc23)cc(OC)c1OC ZINC000032072614 522112038 /nfs/dbraw/zinc/11/20/38/522112038.db2.gz GDBWRRNCXBATIZ-UHFFFAOYSA-N 0 0 411.458 2.364 50 0 HEAARN COC(=O)c1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000000938875 522271453 /nfs/dbraw/zinc/27/14/53/522271453.db2.gz IGOJPNAVBHOSAI-INIZCTEOSA-N 0 0 410.426 2.004 50 0 HEAARN CNS(=O)(=O)c1cnccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000000987786 522312996 /nfs/dbraw/zinc/31/29/96/522312996.db2.gz BFUFJVSGCXHQJK-UHFFFAOYSA-N 0 0 400.426 2.335 50 0 HEAARN COC(=O)c1oc(CN2C(=O)N[C@](C)(Cc3ccc4c(c3)OCO4)C2=O)cc1C ZINC000031609383 522404009 /nfs/dbraw/zinc/40/40/09/522404009.db2.gz QEUBALPLFPMTBC-HXUWFJFHSA-N 0 0 400.387 2.157 50 0 HEAARN CCc1nn2c(nnc3c2ccn(CCN2CCOCC2)c3=O)c1-c1ccc(F)cc1 ZINC000040391830 522713443 /nfs/dbraw/zinc/71/34/43/522713443.db2.gz WOEKZWYKUPRCDA-UHFFFAOYSA-N 0 0 422.464 2.140 50 0 HEAARN CNc1snc(C)c1C(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000031592293 522725275 /nfs/dbraw/zinc/72/52/75/522725275.db2.gz BSJHVPMEULFJNP-UHFFFAOYSA-N 0 0 412.512 2.215 50 0 HEAARN COc1cc(NC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2N)cc(OC)c1 ZINC000020575008 522734001 /nfs/dbraw/zinc/73/40/01/522734001.db2.gz AALDUIMKLSDNPY-UHFFFAOYSA-N 0 0 424.461 2.385 50 0 HEAARN COc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)Nc3ccccc3F)C1=O)OCO2 ZINC000020036263 522995705 /nfs/dbraw/zinc/99/57/05/522995705.db2.gz AUODQGQKTHJEQH-MKMNVTDBSA-N 0 0 413.361 2.094 50 0 HEAARN COC(=O)C[C@@H](NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)c1ccc(C)cc1 ZINC000031953930 523271248 /nfs/dbraw/zinc/27/12/48/523271248.db2.gz ZGWCWOBGGNUHDX-GOSISDBHSA-N 0 0 409.442 2.221 50 0 HEAARN CON(C)C[C@H](O)Cn1cc(NC(=O)[C@H]2C[C@H]2c2ccc(Br)cc2)cn1 ZINC000241326137 523294575 /nfs/dbraw/zinc/29/45/75/523294575.db2.gz LZNAWPGBYVYAHT-ULQDDVLXSA-N 0 0 423.311 2.242 50 0 HEAARN COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N1CCC(C)CC1 ZINC000042365967 523310185 /nfs/dbraw/zinc/31/01/85/523310185.db2.gz SBBUSHMFDMHZDX-GOSISDBHSA-N 0 0 404.507 2.425 50 0 HEAARN CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000032096838 523338619 /nfs/dbraw/zinc/33/86/19/523338619.db2.gz OOHXPHPIZJALIP-GOSISDBHSA-N 0 0 401.488 2.267 50 0 HEAARN COc1ccc(C(=O)O[C@@H]2C[C@@H](C)OC2=O)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000032736467 523772089 /nfs/dbraw/zinc/77/20/89/523772089.db2.gz BQKQDSYCFUAAED-WOSRLPQWSA-N 0 0 411.476 2.119 50 0 HEAARN COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(N2CCCS2(=O)=O)cc1 ZINC000032829025 523825969 /nfs/dbraw/zinc/82/59/69/523825969.db2.gz BOGXGGOGOVWNND-UHFFFAOYSA-N 0 0 418.471 2.339 50 0 HEAARN CN(C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)[C@H]1CCS(=O)(=O)C1 ZINC000032856125 523845843 /nfs/dbraw/zinc/84/58/43/523845843.db2.gz ZFFSJOLVAXABQR-GXFFZTMASA-N 0 0 422.450 2.154 50 0 HEAARN COCCNC(=O)CNC(=O)c1ccccc1C(=O)c1ccc(Br)cc1 ZINC000032905554 523896878 /nfs/dbraw/zinc/89/68/78/523896878.db2.gz PSBMXRCYRFBMHH-UHFFFAOYSA-N 0 0 419.275 2.173 50 0 HEAARN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCn1c(C)csc1=O ZINC000032740674 523908705 /nfs/dbraw/zinc/90/87/05/523908705.db2.gz OWICZDQJFHLEFH-KRWDZBQOSA-N 0 0 401.488 2.380 50 0 HEAARN CN1CCN([C@H](CNC(=O)c2ccc(CS(C)(=O)=O)cc2)c2cccs2)CC1 ZINC000022804860 523921263 /nfs/dbraw/zinc/92/12/63/523921263.db2.gz ADQBUOMFKUISNK-GOSISDBHSA-N 0 0 421.588 2.011 50 0 HEAARN COc1ccc(CNC(=O)Cn2nc(-c3ccc(OC)c(OC)c3)ccc2=O)cc1 ZINC000044891222 524055681 /nfs/dbraw/zinc/05/56/81/524055681.db2.gz VSPXKFZDCOUTMY-UHFFFAOYSA-N 0 0 409.442 2.253 50 0 HEAARN CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000023805751 524078085 /nfs/dbraw/zinc/07/80/85/524078085.db2.gz BEUSHAQNHREWJD-QGZVFWFLSA-N 0 0 421.423 2.419 50 0 HEAARN Cc1cc(C)c(NC(=O)CN(C)C(=O)C2=NN(c3ccccc3)C(=O)[C@H](C)N2)c(C)c1 ZINC000032688749 524281276 /nfs/dbraw/zinc/28/12/76/524281276.db2.gz IMWGSTPAHNFOBX-KRWDZBQOSA-N 0 0 421.501 2.347 50 0 HEAARN COc1ccc(N([C@H](C)C(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000000876932 524370230 /nfs/dbraw/zinc/37/02/30/524370230.db2.gz HHWIRAMUBKDFIS-QGZVFWFLSA-N 0 0 417.531 2.199 50 0 HEAARN COc1ccc(N2C(=O)c3cccc4c(N(CCO)CCO)ccc(c43)C2=O)cc1 ZINC000000832205 524399183 /nfs/dbraw/zinc/39/91/83/524399183.db2.gz ITWHBXFVIIPUDG-UHFFFAOYSA-N 0 0 406.438 2.440 50 0 HEAARN COc1ccc(NC(=O)C2=CC(c3ccc(F)cc3)=NS(=O)(=O)N2C)cc1OC ZINC000020219965 524469965 /nfs/dbraw/zinc/46/99/65/524469965.db2.gz DFUHFBVUMVTIFW-UHFFFAOYSA-N 0 0 419.434 2.345 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)C[C@H](C)O1 ZINC000032895543 525042494 /nfs/dbraw/zinc/04/24/94/525042494.db2.gz SDUKFTLMRYTKOF-PHIMTYICSA-N 0 0 410.323 2.218 50 0 HEAARN Cc1ccccc1C(=O)N1CCC(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)CC1 ZINC000032722564 525044412 /nfs/dbraw/zinc/04/44/12/525044412.db2.gz RNMUTLVJZZFVFJ-OAQYLSRUSA-N 0 0 405.498 2.286 50 0 HEAARN Cc1ccc(NC(=O)COc2ccc(F)c3c2C(=O)C[C@H]3C)cc1S(N)(=O)=O ZINC000032789309 525069589 /nfs/dbraw/zinc/06/95/89/525069589.db2.gz YEHMAVOGTPPXMY-LLVKDONJSA-N 0 0 406.435 2.489 50 0 HEAARN Cc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)cc1 ZINC000040478066 525105203 /nfs/dbraw/zinc/10/52/03/525105203.db2.gz QEYGKRUKIORCLK-UHFFFAOYSA-N 0 0 410.384 2.262 50 0 HEAARN Cc1cc(NC(=O)CNC(=O)C(=O)NCCc2cccs2)ccc1Br ZINC000032778550 525144653 /nfs/dbraw/zinc/14/46/53/525144653.db2.gz MKUVDTLWBTUWTA-UHFFFAOYSA-N 0 0 424.320 2.233 50 0 HEAARN Cc1ccc(Nc2nc(N3CCN(CCO)CC3)nc3c2cnn3C)cc1Cl ZINC000020560384 525326724 /nfs/dbraw/zinc/32/67/24/525326724.db2.gz VARDSVGFAMPLSH-UHFFFAOYSA-N 0 0 401.902 2.183 50 0 HEAARN Cc1cc(O[C@@H](C)C(=O)NCCN2CCOCC2)c2c(c1)oc(=O)c1c2CCCC1 ZINC000020547826 525378463 /nfs/dbraw/zinc/37/84/63/525378463.db2.gz VYFWBHBQGZWGIU-INIZCTEOSA-N 0 0 414.502 2.196 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1 ZINC000016517604 525541687 /nfs/dbraw/zinc/54/16/87/525541687.db2.gz QBBFYEDFEOWZBN-QGZVFWFLSA-N 0 0 419.522 2.318 50 0 HEAARN C[C@@H](OC(=O)CCc1nc(-c2ccccn2)no1)C(=O)NC(=O)NC1CCCCC1 ZINC000032912297 525887939 /nfs/dbraw/zinc/88/79/39/525887939.db2.gz XLKWBMSIGYFOEV-CYBMUJFWSA-N 0 0 415.450 2.154 50 0 HEAARN C[C@@H](OC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000032841144 525894573 /nfs/dbraw/zinc/89/45/73/525894573.db2.gz LEJAGWFRQAEENC-GFCCVEGCSA-N 0 0 416.455 2.371 50 0 HEAARN C[C@@]12CCC(=O)N1[C@H](C(=O)OCCCCN1C(=O)c3ccccc3C1=O)CS2 ZINC000032945006 525913124 /nfs/dbraw/zinc/91/31/24/525913124.db2.gz OINCHQQPTYHPSQ-MGPUTAFESA-N 0 0 402.472 2.060 50 0 HEAARN C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)C(=O)NC1CCCCCC1 ZINC000032776459 526012373 /nfs/dbraw/zinc/01/23/73/526012373.db2.gz GGGLLCRAYZEHOK-KGLIPLIRSA-N 0 0 414.597 2.112 50 0 HEAARN O=C(NCCCn1nc2n(c1=O)CCCC2)c1c[nH]nc1-c1ccc(Cl)cc1 ZINC000053989073 526294213 /nfs/dbraw/zinc/29/42/13/526294213.db2.gz WNXQUKFPSRQQDM-UHFFFAOYSA-N 0 0 400.870 2.245 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCC(O)CC1 ZINC000032732185 526304885 /nfs/dbraw/zinc/30/48/85/526304885.db2.gz YOJFVUMZYCQPEO-UHFFFAOYSA-N 0 0 421.346 2.377 50 0 HEAARN Cc1nn2c(nnc3c2ccn(NC(=O)c2ccncc2)c3=O)c1-c1ccc(F)cc1 ZINC000040392000 526314777 /nfs/dbraw/zinc/31/47/77/526314777.db2.gz FSLRNHWUFKTCLL-UHFFFAOYSA-N 0 0 415.388 2.333 50 0 HEAARN O=C(NCCN1CCOCC1)c1ccc(C[S@@](=O)Cc2cccc(Cl)c2)o1 ZINC000020515297 526321085 /nfs/dbraw/zinc/32/10/85/526321085.db2.gz MONNPTJESXDMEX-HHHXNRCGSA-N 0 0 410.923 2.444 50 0 HEAARN O=C(NCCS(=O)(=O)N1CCc2ccccc21)Nc1cccc(-c2nnco2)c1 ZINC000044084799 526368644 /nfs/dbraw/zinc/36/86/44/526368644.db2.gz ZHNZXUNLSUIJOL-UHFFFAOYSA-N 0 0 413.459 2.251 50 0 HEAARN O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1cc(F)cc(Br)c1 ZINC000032930907 526490327 /nfs/dbraw/zinc/49/03/27/526490327.db2.gz BMMDAWVFONXLKF-LRDDRELGSA-N 0 0 401.276 2.055 50 0 HEAARN Cc1nn([C@@]2(C)CCS(=O)(=O)C2)c(C)c1[C@H]1SCC(=O)Nc2n[nH]c(C)c21 ZINC000044893159 526536963 /nfs/dbraw/zinc/53/69/63/526536963.db2.gz FFWOXEWCAJCVPA-WBVHZDCISA-N 0 0 409.537 2.489 50 0 HEAARN O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1 ZINC000032759449 526559293 /nfs/dbraw/zinc/55/92/93/526559293.db2.gz LCKWCVNZIMNGPT-LJQANCHMSA-N 0 0 412.877 2.472 50 0 HEAARN O=C(NCc1cccnc1N1CCOCC1)Nc1cc2c(cc1Cl)NC(=O)CO2 ZINC000044271160 526772244 /nfs/dbraw/zinc/77/22/44/526772244.db2.gz DRZMEBLUKNIOAD-UHFFFAOYSA-N 0 0 417.853 2.224 50 0 HEAARN O=C(CN1CCc2[nH]c3ccc(F)cc3c(=O)c2C1)NCc1ccc2c(c1)OCO2 ZINC000048986059 526811325 /nfs/dbraw/zinc/81/13/25/526811325.db2.gz RQSASAJDLHLFLS-UHFFFAOYSA-N 0 0 409.417 2.070 50 0 HEAARN NC(=O)CN1c2ccc(F)cc2[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2)C1=O ZINC000032096150 526882365 /nfs/dbraw/zinc/88/23/65/526882365.db2.gz XOYLJBDKCRCXJZ-NRFANRHFSA-N 0 0 405.389 2.121 50 0 HEAARN NC(=O)CSc1ccccc1NC(=O)COC(=O)[C@H]1Cc2cc(Cl)ccc2O1 ZINC000032776518 526900672 /nfs/dbraw/zinc/90/06/72/526900672.db2.gz GBJAYGQOTAGPDR-OAHLLOKOSA-N 0 0 420.874 2.403 50 0 HEAARN NC(=O)[C@H]1CCCCN1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000032751443 527000014 /nfs/dbraw/zinc/00/00/14/527000014.db2.gz UAQMERLALRIXIF-JOCHJYFZSA-N 0 0 420.557 2.260 50 0 HEAARN Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1C ZINC000032893833 527019043 /nfs/dbraw/zinc/01/90/43/527019043.db2.gz CDXWLVZKFTZBAJ-UHFFFAOYSA-N 0 0 411.505 2.043 50 0 HEAARN Cn1c(CN2CCOCC2)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000019852429 527055504 /nfs/dbraw/zinc/05/55/04/527055504.db2.gz ZDQDWJBJKHHTHG-UHFFFAOYSA-N 0 0 411.325 2.385 50 0 HEAARN NC(=O)c1ccc(NC(=O)CCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000040288099 527059259 /nfs/dbraw/zinc/05/92/59/527059259.db2.gz CKIJOFRQHNDETL-UHFFFAOYSA-N 0 0 412.465 2.382 50 0 HEAARN Cn1cc(-c2nc(C(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)cs2)cn1 ZINC000044954694 527139325 /nfs/dbraw/zinc/13/93/25/527139325.db2.gz RXNVFKCPBCAJTE-UHFFFAOYSA-N 0 0 403.489 2.336 50 0 HEAARN NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000032854959 527305865 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O=C(N[C@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1ccnc(-n2cnnn2)c1 ZINC000039445790 558821212 /nfs/dbraw/zinc/82/12/12/558821212.db2.gz ZITZJGJSVIDHKZ-KRWDZBQOSA-N 0 0 422.399 2.329 50 0 HEAARN C[C@@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1cccnc1Cl ZINC000017109590 558822605 /nfs/dbraw/zinc/82/26/05/558822605.db2.gz OMOQGOFEAJOHEB-CQSZACIVSA-N 0 0 423.897 2.415 50 0 HEAARN O=C(CNC(=O)CSc1n[nH]c(Cc2cccs2)n1)Nc1ccc(F)cc1 ZINC000010634073 558833070 /nfs/dbraw/zinc/83/30/70/558833070.db2.gz AKWPCRKGGAPFBK-UHFFFAOYSA-N 0 0 405.480 2.443 50 0 HEAARN O=C(Nc1cccc(C(=O)NCCCN2CCOCC2)c1)c1nnc(C2CC2)s1 ZINC000033022981 558838435 /nfs/dbraw/zinc/83/84/35/558838435.db2.gz WRUBQDGGERAZIC-UHFFFAOYSA-N 0 0 415.519 2.120 50 0 HEAARN CC(C)CCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccc(Cl)c1 ZINC000046140854 558839706 /nfs/dbraw/zinc/83/97/06/558839706.db2.gz LJGBLUZFUZBNHQ-UHFFFAOYSA-N 0 0 401.960 2.063 50 0 HEAARN Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(C(=O)NC(C)C)CC3)s2)cc1 ZINC000033024509 558841978 /nfs/dbraw/zinc/84/19/78/558841978.db2.gz ZOYSXNWCPSQQGK-UHFFFAOYSA-N 0 0 415.519 2.476 50 0 HEAARN CCS(=O)(=O)N1CCCc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21 ZINC000013584064 558845323 /nfs/dbraw/zinc/84/53/23/558845323.db2.gz ZRMQVTIDHHANAE-UHFFFAOYSA-N 0 0 402.472 2.448 50 0 HEAARN O=C(Nc1ccc(F)cc1F)C1=C(N2CCOCC2)c2ccccc2S1(=O)=O ZINC000033026516 558847908 /nfs/dbraw/zinc/84/79/08/558847908.db2.gz DAZLFYJQQVDXHD-UHFFFAOYSA-N 0 0 406.410 2.392 50 0 HEAARN NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(F)cc1 ZINC000033028545 558852033 /nfs/dbraw/zinc/85/20/33/558852033.db2.gz GPJPZDMSBPSWRN-GOSISDBHSA-N 0 0 401.438 2.045 50 0 HEAARN C[C@H](C(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1)N1CCOCC1 ZINC000019228670 558853137 /nfs/dbraw/zinc/85/31/37/558853137.db2.gz ZGQHUAUAEVORCA-LJQANCHMSA-N 0 0 401.551 2.385 50 0 HEAARN Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(Cl)c3N3CCOCC3)ccc21 ZINC000023015861 558863106 /nfs/dbraw/zinc/86/31/06/558863106.db2.gz NDNBKDHUONGKMG-UHFFFAOYSA-N 0 0 423.878 2.422 50 0 HEAARN CCN1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C)CC1 ZINC000055282442 558878345 /nfs/dbraw/zinc/87/83/45/558878345.db2.gz VZFRNSHEUKJODA-UHFFFAOYSA-N 0 0 406.490 2.424 50 0 HEAARN CSc1ncc(CN2CCC(n3nccc3NC(=O)[C@H]3CCOC3)CC2)cn1 ZINC000055369060 558880424 /nfs/dbraw/zinc/88/04/24/558880424.db2.gz HSCFWKUMGKUELX-HNNXBMFYSA-N 0 0 402.524 2.207 50 0 HEAARN CCOC(=O)c1c(C)oc2ncn(CC(=O)N[C@H](C)c3ccc(F)cc3)c(=O)c21 ZINC000019432230 558885492 /nfs/dbraw/zinc/88/54/92/558885492.db2.gz DJRMVMBYQHVZFW-LLVKDONJSA-N 0 0 401.394 2.491 50 0 HEAARN O=C(NCc1cccc(F)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000033131320 558887716 /nfs/dbraw/zinc/88/77/16/558887716.db2.gz CSEJRCUUKVGWMW-UHFFFAOYSA-N 0 0 412.870 2.430 50 0 HEAARN Cc1nn(Cc2noc(C(=O)NCCc3ccccn3)n2)c(C)c1Br ZINC000004624552 558888398 /nfs/dbraw/zinc/88/83/98/558888398.db2.gz XLKLYLJBWUMMCO-UHFFFAOYSA-N 0 0 405.256 2.061 50 0 HEAARN CCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cccc(C)c2)c1=O ZINC000033140930 558892755 /nfs/dbraw/zinc/89/27/55/558892755.db2.gz RLZNWZWJRCIPAD-UHFFFAOYSA-N 0 0 413.503 2.187 50 0 HEAARN CNC(=O)NC(=O)CSc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)n1N ZINC000071415899 558897602 /nfs/dbraw/zinc/89/76/02/558897602.db2.gz MWPNRJBGQVFDAR-UHFFFAOYSA-N 0 0 423.907 2.040 50 0 HEAARN Nc1c(C(=O)NCc2ccccc2)nsc1C(=O)N1CCN(c2ccccn2)CC1 ZINC000033171865 558900531 /nfs/dbraw/zinc/90/05/31/558900531.db2.gz QSBLUZHGWOVDIX-UHFFFAOYSA-N 0 0 422.514 2.013 50 0 HEAARN C[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)CS[C@@H]3CCS(=O)(=O)C3)n2)C1 ZINC000058143070 558901599 /nfs/dbraw/zinc/90/15/99/558901599.db2.gz UZVDMPJEMKGGDB-VNHYZAJKSA-N 0 0 417.622 2.480 50 0 HEAARN O=C1c2ccccc2C(=O)N1C[C@@H](O)CSc1nnc(NCC(F)(F)F)s1 ZINC000058182981 558910500 /nfs/dbraw/zinc/91/05/00/558910500.db2.gz CAMMVGIEOYBMAP-MRVPVSSYSA-N 0 0 418.422 2.262 50 0 HEAARN COC(=O)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(C)C ZINC000058210674 558912095 /nfs/dbraw/zinc/91/20/95/558912095.db2.gz OEOJFSVGHDHMFT-CJNGLKHVSA-N 0 0 416.927 2.055 50 0 HEAARN COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(N3CCCC3)nn2)c1C ZINC000058218121 558912825 /nfs/dbraw/zinc/91/28/25/558912825.db2.gz LHVPHOPRBKMTPQ-CYBMUJFWSA-N 0 0 400.435 2.237 50 0 HEAARN Cc1nc(-c2cccc(Cl)c2)sc1C(=O)NCCCN1C(=O)C(=O)N(C)C1=O ZINC000058299276 558917534 /nfs/dbraw/zinc/91/75/34/558917534.db2.gz RDMSDAZMZILZKG-UHFFFAOYSA-N 0 0 420.878 2.312 50 0 HEAARN COc1ccc(C2=NN(CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)CC2)cc1 ZINC000004712573 558917738 /nfs/dbraw/zinc/91/77/38/558917738.db2.gz JUBBUTZNQYRYDG-UHFFFAOYSA-N 0 0 409.442 2.457 50 0 HEAARN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N1Cc2ccccc2C1=O ZINC000205692755 558920450 /nfs/dbraw/zinc/92/04/50/558920450.db2.gz SHSRDVAAMUKXAD-VLIAUNLRSA-N 0 0 405.454 2.413 50 0 HEAARN O=C(CCn1cnc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1nccs1 ZINC000033256955 558923988 /nfs/dbraw/zinc/92/39/88/558923988.db2.gz PWWVZPCGFNBROP-UHFFFAOYSA-N 0 0 405.505 2.306 50 0 HEAARN COC(=O)c1ccc(NC(=O)Cn2ncc(N3CCCCC3)c(Cl)c2=O)cc1 ZINC000072117608 558927478 /nfs/dbraw/zinc/92/74/78/558927478.db2.gz OEYBNBZOCCFPPY-UHFFFAOYSA-N 0 0 404.854 2.312 50 0 HEAARN O=C(Cn1c(=O)oc2ccc(C(=O)N3CCCC3)cc21)N1CCc2ccccc2C1 ZINC000033262639 558931426 /nfs/dbraw/zinc/93/14/26/558931426.db2.gz QKFVPJBGVXHZSV-UHFFFAOYSA-N 0 0 405.454 2.415 50 0 HEAARN CN(CC(=O)N[C@@H](C(N)=O)c1cccc(Br)c1)c1ccc(Cl)cn1 ZINC000059007459 558931499 /nfs/dbraw/zinc/93/14/99/558931499.db2.gz OMRJEISCJUPAGZ-OAHLLOKOSA-N 0 0 411.687 2.277 50 0 HEAARN Cc1c(C)c(=O)oc2cc(OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)ccc12 ZINC000072401483 558936170 /nfs/dbraw/zinc/93/61/70/558936170.db2.gz JVALRLKOFHCBFH-MRXNPFEDSA-N 0 0 421.515 2.460 50 0 biogenic HEAARN Cc1ccnc(NC(=O)CNC(=O)N2CCN(c3nsc4ccccc43)CC2)c1 ZINC000072400801 558936564 /nfs/dbraw/zinc/93/65/64/558936564.db2.gz AZSOPTAWCXVXBC-UHFFFAOYSA-N 0 0 410.503 2.470 50 0 HEAARN CC(C)(C)C(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000059740887 558938705 /nfs/dbraw/zinc/93/87/05/558938705.db2.gz GLFPQSHCGLZFMG-GOSISDBHSA-N 0 0 415.534 2.344 50 0 HEAARN CC(C)N(C)C(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000059870012 558939607 /nfs/dbraw/zinc/93/96/07/558939607.db2.gz NMKXQNYTJYUPCS-IBGZPJMESA-N 0 0 408.454 2.304 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)N(C)CCc2ccccn2)ccc1Br ZINC000059853144 558939693 /nfs/dbraw/zinc/93/96/93/558939693.db2.gz AJHWHGNWYMMJRA-UHFFFAOYSA-N 0 0 413.293 2.494 50 0 HEAARN COc1ccccc1CNS(=O)(=O)c1cc(-c2n[nH]cc2C(=O)N(C)C)oc1C ZINC000097940934 558945786 /nfs/dbraw/zinc/94/57/86/558945786.db2.gz FSPMJDCVXMMTIU-UHFFFAOYSA-N 0 0 418.475 2.167 50 0 HEAARN Cc1oc(-c2n[nH]cc2C(=O)N(C)C)cc1S(=O)(=O)NCc1ccc(C)cc1 ZINC000097940966 558946043 /nfs/dbraw/zinc/94/60/43/558946043.db2.gz WVMSDDMQQNFMJC-UHFFFAOYSA-N 0 0 402.476 2.467 50 0 HEAARN CCOc1ccc(CNC(=O)[C@@H]2CCCN2c2nnc(N3CCCC3=O)s2)cc1 ZINC000021808149 558952708 /nfs/dbraw/zinc/95/27/08/558952708.db2.gz UYJXARRAPNFECZ-INIZCTEOSA-N 0 0 415.519 2.349 50 0 HEAARN O=C(C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccc(Cl)cc1 ZINC000019681114 558956651 /nfs/dbraw/zinc/95/66/51/558956651.db2.gz KWMLDLVVIIPWDV-OAQYLSRUSA-N 0 0 400.862 2.437 50 0 HEAARN O=C(C[C@@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccc(Cl)cc1 ZINC000019681118 558956859 /nfs/dbraw/zinc/95/68/59/558956859.db2.gz KWMLDLVVIIPWDV-NRFANRHFSA-N 0 0 400.862 2.437 50 0 HEAARN CC(=O)Nc1c(C)noc1/C=C\c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000096503514 558959304 /nfs/dbraw/zinc/95/93/04/558959304.db2.gz BDVYDXRFTQJTHJ-FPLPWBNLSA-N 0 0 418.519 2.356 50 0 HEAARN Cn1nc(C(=O)NCc2ccc3c(c2)OCO3)c2c1CCN(C(=O)C1CCCC1)C2 ZINC000064893151 558966610 /nfs/dbraw/zinc/96/66/10/558966610.db2.gz DQGJMZBVGJRPDQ-UHFFFAOYSA-N 0 0 410.474 2.154 50 0 HEAARN COC(=O)c1cccc(NC(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)c1 ZINC000064893560 558966976 /nfs/dbraw/zinc/96/69/76/558966976.db2.gz OZPVOTBOUWNOLU-UHFFFAOYSA-N 0 0 411.462 2.033 50 0 HEAARN Cc1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1N(C)S(C)(=O)=O ZINC000065364008 558975142 /nfs/dbraw/zinc/97/51/42/558975142.db2.gz ANORMWUKWWBCDF-UHFFFAOYSA-N 0 0 405.495 2.492 50 0 HEAARN Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N(C)S(C)(=O)=O ZINC000065364885 558976031 /nfs/dbraw/zinc/97/60/31/558976031.db2.gz NMTMBQBRBMNGBR-UHFFFAOYSA-N 0 0 405.495 2.492 50 0 HEAARN O=C(NCc1nc(-c2ccccc2)no1)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000065365597 558976392 /nfs/dbraw/zinc/97/63/92/558976392.db2.gz VTFCDEXBIQUXTK-UHFFFAOYSA-N 0 0 412.471 2.451 50 0 HEAARN Cc1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(N(C)C)nn4)CC3)c2)nn1 ZINC000072437207 558980487 /nfs/dbraw/zinc/98/04/87/558980487.db2.gz WTRXIMIYABFKDP-UHFFFAOYSA-N 0 0 419.489 2.396 50 0 HEAARN COCc1nnc(NC(=O)c2ccc(Cn3nnc4ccccc4c3=O)cc2)s1 ZINC000072405556 558983974 /nfs/dbraw/zinc/98/39/74/558983974.db2.gz YYHISVNIQGQWOK-UHFFFAOYSA-N 0 0 408.443 2.090 50 0 HEAARN C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000022023462 558984770 /nfs/dbraw/zinc/98/47/70/558984770.db2.gz QGEQWEDWJCZLRE-JTQLQIEISA-N 0 0 420.434 2.493 50 0 HEAARN Cc1cccc(S(=O)(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)c1 ZINC000033264838 558985098 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CCOc1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(C)cc3)c2=O)cc1 ZINC000005032603 559231407 /nfs/dbraw/zinc/23/14/07/559231407.db2.gz ILOJMQDNOWZMOC-UHFFFAOYSA-N 0 0 404.430 2.323 50 0 HEAARN COc1cccc(-n2nnc3c2ncn(CC(=O)Nc2cc(C)cc(C)c2)c3=O)c1 ZINC000005033046 559231592 /nfs/dbraw/zinc/23/15/92/559231592.db2.gz VHLZNTZXDWPCRT-UHFFFAOYSA-N 0 0 404.430 2.241 50 0 HEAARN O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000005061128 559239549 /nfs/dbraw/zinc/23/95/49/559239549.db2.gz INNSVTOMNRPJFG-UHFFFAOYSA-N 0 0 418.471 2.362 50 0 HEAARN CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)NCc1ccccc1 ZINC000005068034 559240291 /nfs/dbraw/zinc/24/02/91/559240291.db2.gz VQUAAKYIXCPTSB-MRXNPFEDSA-N 0 0 404.517 2.311 50 0 HEAARN COc1ccc(OCC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)cc1 ZINC000005076018 559241103 /nfs/dbraw/zinc/24/11/03/559241103.db2.gz AIGLDLPRTLFXPY-UHFFFAOYSA-N 0 0 406.460 2.261 50 0 HEAARN CCOC(=O)C1CCN(C(=O)Cn2nc(CC)n3c4ccsc4cc3c2=O)CC1 ZINC000005109054 559246782 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COCCn1c(CCNC(=O)[C@H]2CCCN(c3ncccn3)C2)nc2ccccc21 ZINC000218446840 568480445 /nfs/dbraw/zinc/48/04/45/568480445.db2.gz FPJYNYSYUNCSOB-KRWDZBQOSA-N 0 0 408.506 2.048 50 0 HEAARN CNC(=O)c1ccc(CN(C)C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1 ZINC000007848207 568485899 /nfs/dbraw/zinc/48/58/99/568485899.db2.gz MCDYDWDLQUWVSS-UHFFFAOYSA-N 0 0 415.515 2.031 50 0 HEAARN CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12 ZINC000007988118 568487863 /nfs/dbraw/zinc/48/78/63/568487863.db2.gz SIRZRVRTEBUOAK-UHFFFAOYSA-N 0 0 400.287 2.449 50 0 HEAARN CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000008052388 568490688 /nfs/dbraw/zinc/49/06/88/568490688.db2.gz HPSSINUJZZCBLY-UHFFFAOYSA-N 0 0 403.504 2.181 50 0 HEAARN NS(=O)(=O)c1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000000812718 568493655 /nfs/dbraw/zinc/49/36/55/568493655.db2.gz HPOXTUALZZRIOF-UHFFFAOYSA-N 0 0 412.254 2.423 50 0 HEAARN COc1cc([C@H]2NC(=O)NC3=C2C(=O)N(Cc2ccccc2)C3)cc(OC)c1OC ZINC000012346583 568494454 /nfs/dbraw/zinc/49/44/54/568494454.db2.gz ZBYMIZVWQZMVGE-LJQANCHMSA-N 0 0 409.442 2.363 50 0 HEAARN COc1ccc(-c2nc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cs2)cc1 ZINC000008274562 568495758 /nfs/dbraw/zinc/49/57/58/568495758.db2.gz PCRILIPVVSARMB-UHFFFAOYSA-N 0 0 417.512 2.439 50 0 HEAARN Cc1cc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3N=C3c4ccccc4C(=O)[C@@H]32)cc(C)c1O ZINC000000822822 568498563 /nfs/dbraw/zinc/49/85/63/568498563.db2.gz OCDPRNTWJSITFA-DLBZAZTESA-N 0 0 415.449 2.485 50 0 HEAARN Cn1c2nc(Cl)n(CCOc3cc(Cl)ccc3Cl)c2c(=O)n(C)c1=O ZINC000008393668 568500095 /nfs/dbraw/zinc/50/00/95/568500095.db2.gz SPRFZUWJCMXDGX-UHFFFAOYSA-N 0 0 403.653 2.473 50 0 HEAARN CCOc1ccc(N2C[C@H](C(=O)N3C[C@H](C(=O)OC)Oc4ccccc43)CC2=O)cc1 ZINC000032983158 568510154 /nfs/dbraw/zinc/51/01/54/568510154.db2.gz CIWYATMFMXOUCE-FOIQADDNSA-N 0 0 424.453 2.405 50 0 HEAARN COC(=O)C1(c2ccccc2)CCN(C(=O)Cn2ncc(=O)c3ccccc32)CC1 ZINC000055436883 568512058 /nfs/dbraw/zinc/51/20/58/568512058.db2.gz SXVSOSFHBHGQAU-UHFFFAOYSA-N 0 0 405.454 2.130 50 0 HEAARN CCc1ccc(CNC(=O)[C@H]2CCCN(c3nc4cccnc4n(C)c3=O)C2)cc1 ZINC000033259629 568512799 /nfs/dbraw/zinc/51/27/99/568512799.db2.gz HSPXVSCMBSLKPQ-SFHVURJKSA-N 0 0 405.502 2.424 50 0 HEAARN CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(-c3noc(C)n3)cs2)C1 ZINC000033279289 568513419 /nfs/dbraw/zinc/51/34/19/568513419.db2.gz KYQMFSCHJBOXEK-CYBMUJFWSA-N 0 0 412.537 2.376 50 0 HEAARN O=C(c1cc2c([nH]c1=O)CCCC2=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000024941714 568514453 /nfs/dbraw/zinc/51/44/53/568514453.db2.gz QXMYMQTXEAYLTQ-UHFFFAOYSA-N 0 0 420.391 2.270 50 0 HEAARN C[C@H](OC(=O)[C@H]1CC(=O)N(c2cn[nH]c2)C1)[C@@H]1CCCCN1C(=O)OC(C)(C)C ZINC000222337859 568514818 /nfs/dbraw/zinc/51/48/18/568514818.db2.gz IPVHTTMOOXCWFT-DZKIICNBSA-N 0 0 406.483 2.484 50 0 HEAARN CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)c2cc3ncccn3n2)CC1 ZINC000012373161 568516013 /nfs/dbraw/zinc/51/60/13/568516013.db2.gz YILQALYRCZPDRO-INIZCTEOSA-N 0 0 400.479 2.474 50 0 HEAARN C[C@@H](C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1)n1cnc2ccccc2c1=O ZINC000223241633 568542326 /nfs/dbraw/zinc/54/23/26/568542326.db2.gz ZDHJDJIVVGWCSC-AWEZNQCLSA-N 0 0 412.471 2.136 50 0 HEAARN COc1c(F)c(F)cc(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)c1F ZINC000390826916 568591389 /nfs/dbraw/zinc/59/13/89/568591389.db2.gz RGYIOTKJUJHRIR-UHFFFAOYSA-N 0 0 401.366 2.496 50 0 HEAARN CN1c2ccccc2N(C2CCN(C(=O)c3noc4c3CCCC4)CC2)S1(=O)=O ZINC000390830132 568592098 /nfs/dbraw/zinc/59/20/98/568592098.db2.gz IYDICIJSQTUVFC-UHFFFAOYSA-N 0 0 416.503 2.359 50 0 HEAARN COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1OC ZINC000020174299 568592608 /nfs/dbraw/zinc/59/26/08/568592608.db2.gz AYNVPCCGOWHVSH-KRWDZBQOSA-N 0 0 414.458 2.236 50 0 HEAARN CCN1CCN(C(=O)C[S@@](=O)Cc2nc(-c3ccc(OC)cc3)oc2C)CC1 ZINC000020241436 568595876 /nfs/dbraw/zinc/59/58/76/568595876.db2.gz DBMSXFXXYYCDRH-MUUNZHRXSA-N 0 0 405.520 2.071 50 0 aggregator HEAARN COc1cc2cc(C(=O)N[C@H](C)C(=O)Nc3ccccn3)n(C)c2c(OC)c1OC ZINC000080355678 568603707 /nfs/dbraw/zinc/60/37/07/568603707.db2.gz QGWJMYUGQSJXTC-GFCCVEGCSA-N 0 0 412.446 2.356 50 0 HEAARN CCn1c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c(=O)n(CC)c1=S ZINC000020411855 568605421 /nfs/dbraw/zinc/60/54/21/568605421.db2.gz JTCVQEPGJJFAEY-HNNXBMFYSA-N 0 0 419.503 2.439 50 0 biogenic HEAARN CC1(CO)COC2(OC1)c1ccccc1N(CN1CCN(c3ccccc3)CC1)C2=O ZINC000020428482 568607013 /nfs/dbraw/zinc/60/70/13/568607013.db2.gz HVSIWGAODYOLIU-UHFFFAOYSA-N 0 0 423.513 2.011 50 0 HEAARN O=C(CN1CCN(C(=O)Nc2cccnc2Br)CC1)N1CCCCC1 ZINC000095428307 568608369 /nfs/dbraw/zinc/60/83/69/568608369.db2.gz DBHGUWRTGOHTGP-UHFFFAOYSA-N 0 0 410.316 2.006 50 0 HEAARN Cc1cc(NC(=O)[C@@H](C)SCC(=O)NCC2CN(C(=O)OC(C)(C)C)C2)no1 ZINC000095447498 568612230 /nfs/dbraw/zinc/61/22/30/568612230.db2.gz VTCOBIAZTHBDKA-GFCCVEGCSA-N 0 0 412.512 2.026 50 0 HEAARN COC(=O)N[C@H](C(=O)N1CCC[C@@H](CNC(=O)c2ccncc2Cl)C1)C(C)C ZINC000095448210 568612710 /nfs/dbraw/zinc/61/27/10/568612710.db2.gz PGWDCOUHJUCDCY-BBRMVZONSA-N 0 0 410.902 2.084 50 0 HEAARN CN1c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2C(C)(C)C1=O ZINC000020487275 568613412 /nfs/dbraw/zinc/61/34/12/568613412.db2.gz QTFBRUIESPNPDI-UHFFFAOYSA-N 0 0 413.543 2.447 50 0 HEAARN Cc1cccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1 ZINC000020487673 568613419 /nfs/dbraw/zinc/61/34/19/568613419.db2.gz HTANPPQILXYYLL-UHFFFAOYSA-N 0 0 413.297 2.042 50 0 HEAARN O=C1CCc2cc(S(=O)(=O)N3CCC[C@H](c4nncn4C4CC4)C3)ccc2N1 ZINC000095461617 568620877 /nfs/dbraw/zinc/62/08/77/568620877.db2.gz BBDNLNDSZKJPDH-AWEZNQCLSA-N 0 0 401.492 2.066 50 0 HEAARN O=C(c1cc(S(=O)(=O)N2CCCC2)c[nH]1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000020510423 568621044 /nfs/dbraw/zinc/62/10/44/568621044.db2.gz BSOGTNXXWJMXLP-UHFFFAOYSA-N 0 0 422.938 2.415 50 0 HEAARN CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN(c2ccccn2)CC1 ZINC000095472177 568627409 /nfs/dbraw/zinc/62/74/09/568627409.db2.gz SPHWVTVPOJCPIE-QGZVFWFLSA-N 0 0 400.552 2.371 50 0 HEAARN O=C(CCCn1nnc2ccccc2c1=O)N1CCC(c2nnc3ccccn32)CC1 ZINC000095474830 568629621 /nfs/dbraw/zinc/62/96/21/568629621.db2.gz DWCUEVKWLIIXSB-UHFFFAOYSA-N 0 0 417.473 2.021 50 0 HEAARN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)N1CCC(c2nnc3ccccn32)CC1 ZINC000095475273 568629679 /nfs/dbraw/zinc/62/96/79/568629679.db2.gz VQWLZHHHGFATIW-KRWDZBQOSA-N 0 0 418.457 2.226 50 0 HEAARN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@@]1(CC(=O)N2)C(=O)Nc2ccc(F)cc21 ZINC000095478462 568631774 /nfs/dbraw/zinc/63/17/74/568631774.db2.gz ZSSKHBRDVTVDBG-IBGZPJMESA-N 0 0 404.365 2.216 50 0 HEAARN COCCn1cnc2ccc(NC(=O)c3cn(C)c(=O)c4ccccc34)cc2c1=O ZINC000095478521 568631796 /nfs/dbraw/zinc/63/17/96/568631796.db2.gz NQVJYEOQYNVUCX-UHFFFAOYSA-N 0 0 404.426 2.147 50 0 HEAARN O=C(NCc1ccccn1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000095480569 568633462 /nfs/dbraw/zinc/63/34/62/568633462.db2.gz OOUVUZYEPRGPHH-LLVKDONJSA-N 0 0 414.263 2.390 50 0 HEAARN C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccccc1 ZINC000095482176 568634240 /nfs/dbraw/zinc/63/42/40/568634240.db2.gz GXGGFWXTVBACLF-QGZVFWFLSA-N 0 0 401.532 2.255 50 0 HEAARN Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CCOCC3)o2)c1 ZINC000020723754 568640611 /nfs/dbraw/zinc/64/06/11/568640611.db2.gz RDMUZTWYPUMQLU-UHFFFAOYSA-N 0 0 420.531 2.155 50 0 HEAARN COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(OC)ccc1OC)C(C)C ZINC000020763647 568642736 /nfs/dbraw/zinc/64/27/36/568642736.db2.gz OURKBYWXMCAJLX-PKOBYXMFSA-N 0 0 416.478 2.282 50 0 biogenic HEAARN O=C(NCCCc1ccco1)c1cnc2sc(N3CCCCCC3)nn2c1=O ZINC000020864108 568646398 /nfs/dbraw/zinc/64/63/98/568646398.db2.gz YBKCHZDMBYIFDE-UHFFFAOYSA-N 0 0 401.492 2.487 50 0 HEAARN Cc1nn(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc3occc3n21 ZINC000020866435 568646635 /nfs/dbraw/zinc/64/66/35/568646635.db2.gz FOEMIALUGAVUAQ-UHFFFAOYSA-N 0 0 408.414 2.376 50 0 HEAARN CCN1C(C(=O)OC)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O ZINC000020894123 568648532 /nfs/dbraw/zinc/64/85/32/568648532.db2.gz ZRXZJZJYLOXKKR-UHFFFAOYSA-N 0 0 417.439 2.418 50 0 HEAARN COc1ccccc1CNC(=O)[C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000020901410 568650036 /nfs/dbraw/zinc/65/00/36/568650036.db2.gz SCUXDRVSVQZAQD-OAHLLOKOSA-N 0 0 415.519 2.206 50 0 HEAARN NC(=O)c1cnn(CCc2noc(C3(c4ccc(Cl)cc4)CCOCC3)n2)c1 ZINC000225555776 568650770 /nfs/dbraw/zinc/65/07/70/568650770.db2.gz OHMQXNMISPPUBR-UHFFFAOYSA-N 0 0 401.854 2.358 50 0 HEAARN NC(=O)C1CCN(C(=O)CN2c3cc(Cl)ccc3Oc3ncccc3C2=O)CC1 ZINC000020927791 568651631 /nfs/dbraw/zinc/65/16/31/568651631.db2.gz PCHLPEGVNQZERI-UHFFFAOYSA-N 0 0 414.849 2.211 50 0 HEAARN Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000021021042 568658365 /nfs/dbraw/zinc/65/83/65/568658365.db2.gz JZAGFMQJNUDNDH-LJQANCHMSA-N 0 0 415.515 2.130 50 0 HEAARN COC[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)[C@H]1CCCO1 ZINC000225725044 568668240 /nfs/dbraw/zinc/66/82/40/568668240.db2.gz LQPLYPMMANAJHQ-WOJBJXKFSA-N 0 0 418.515 2.436 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)N1CCCCCC1 ZINC000021111954 568668367 /nfs/dbraw/zinc/66/83/67/568668367.db2.gz MZRMCGNQZQIKEW-UHFFFAOYSA-N 0 0 419.547 2.057 50 0 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CCOc1ccc(NC(=O)C2=C(C)C(=O)OC23CCN(S(=O)(=O)CC)CC3)cc1 ZINC000021887682 568758792 /nfs/dbraw/zinc/75/87/92/568758792.db2.gz JDTVMTDHIQVHBW-UHFFFAOYSA-N 0 0 422.503 2.081 50 0 biogenic HEAARN COC(=O)c1ccc(NC(=O)NCCn2cnc3cc(C(=O)N(C)C)ccc32)cc1 ZINC000021924757 568761100 /nfs/dbraw/zinc/76/11/00/568761100.db2.gz WFFSTZFDIAABOP-UHFFFAOYSA-N 0 0 409.446 2.346 50 0 HEAARN CCn1cc(C(=O)N[C@H](C)C(=O)NCCC(C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000096781594 568764575 /nfs/dbraw/zinc/76/45/75/568764575.db2.gz POZSEFGJGSWJFU-CYBMUJFWSA-N 0 0 401.463 2.031 50 0 HEAARN CCCn1nnnc1CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000096941292 568765558 /nfs/dbraw/zinc/76/55/58/568765558.db2.gz SBPQKOSYSHQQGF-UHFFFAOYSA-N 0 0 402.890 2.104 50 0 HEAARN CCOc1ccc(N2C(=O)CN(CCc3cccs3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000055387479 568773293 /nfs/dbraw/zinc/77/32/93/568773293.db2.gz KFDHDFRGGLTYAV-RBUKOAKNSA-N 0 0 420.556 2.204 50 0 HEAARN O=C1CN(CCc2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000055408456 568774389 /nfs/dbraw/zinc/77/43/89/568774389.db2.gz LJHMLFRYOPXKHA-RBUKOAKNSA-N 0 0 404.919 2.397 50 0 HEAARN O=S(=O)(NC[C@@](O)(c1ccco1)c1cccs1)c1ccc2c(c1)OCCO2 ZINC000225589844 568774927 /nfs/dbraw/zinc/77/49/27/568774927.db2.gz KVCFQRUDKMZTNB-GOSISDBHSA-N 0 0 407.469 2.327 50 0 HEAARN O=C(NC[C@H](c1ccsc1)N1CCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000225595715 568775592 /nfs/dbraw/zinc/77/55/92/568775592.db2.gz CVUSSENNMOIOHD-GOSISDBHSA-N 0 0 412.515 2.377 50 0 HEAARN Cc1c(C(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cnn1-c1ccccc1 ZINC000225601036 568776046 /nfs/dbraw/zinc/77/60/46/568776046.db2.gz PENXFVKJSMCXEO-UHFFFAOYSA-N 0 0 418.501 2.312 50 0 HEAARN COc1ccc(C[C@](C)(O)CNC(=O)CCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000225618624 568776811 /nfs/dbraw/zinc/77/68/11/568776811.db2.gz LJVFCQPIIPVKIX-NRFANRHFSA-N 0 0 405.516 2.141 50 0 HEAARN CC(=O)Nc1ccc(CC(=O)N2CC(n3cc(COc4ccccc4)nn3)C2)cc1 ZINC000225626982 568776860 /nfs/dbraw/zinc/77/68/60/568776860.db2.gz GNZSRKUZCFSEGY-UHFFFAOYSA-N 0 0 405.458 2.442 50 0 HEAARN Cn1c2cc(S(=O)(=O)N3CC[C@H](c4ccc5c(c4)OCO5)C3)ccc2oc1=O ZINC000225679001 568778645 /nfs/dbraw/zinc/77/86/45/568778645.db2.gz NTHJWBCQPQBIRK-ZDUSSCGKSA-N 0 0 402.428 2.038 50 0 HEAARN COc1ccc2c(c1)CCC[C@@]2(O)CNS(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000225712407 568779566 /nfs/dbraw/zinc/77/95/66/568779566.db2.gz BIQPIUKKGSSHKF-HXUWFJFHSA-N 0 0 407.488 2.215 50 0 HEAARN O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCc1cc(F)ccc1Br ZINC000055817401 568783751 /nfs/dbraw/zinc/78/37/51/568783751.db2.gz HVQFUGKUJDICRG-UHFFFAOYSA-N 0 0 412.259 2.459 50 0 HEAARN CCSc1nnc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)CC)s1 ZINC000002627368 568789602 /nfs/dbraw/zinc/78/96/02/568789602.db2.gz OEQOKTLOJQJDBP-ZDUSSCGKSA-N 0 0 412.562 2.365 50 0 HEAARN O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)NCCc1ccc(F)cc1 ZINC000002627996 568789823 /nfs/dbraw/zinc/78/98/23/568789823.db2.gz SZZWGNWDPLUALE-LJQANCHMSA-N 0 0 408.433 2.129 50 0 HEAARN COc1ccc(/C=C/C(=O)N2CCN(c3nc(C)nc4c(C)nn(C)c43)CC2)cc1 ZINC000028559343 568790778 /nfs/dbraw/zinc/79/07/78/568790778.db2.gz FTTLHKGGJRZROD-JXMROGBWSA-N 0 0 406.490 2.351 50 0 HEAARN COc1ccc(-c2cc(C(=O)OCC(=O)NC(N)=O)c3ccccc3n2)cc1OC ZINC000002633544 568791470 /nfs/dbraw/zinc/79/14/70/568791470.db2.gz OAYWVXMDUVJQIV-UHFFFAOYSA-N 0 0 409.398 2.271 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1 ZINC000002651740 568796465 /nfs/dbraw/zinc/79/64/65/568796465.db2.gz YXJXKYDDRMDXHN-UHFFFAOYSA-N 0 0 412.467 2.248 50 0 HEAARN CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCCc2ccc(F)cc2)C1=O ZINC000002653675 568797236 /nfs/dbraw/zinc/79/72/36/568797236.db2.gz DBRJRIKYCBRRFY-OAQYLSRUSA-N 0 0 401.413 2.481 50 0 HEAARN O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc2c(c1)OCCO2 ZINC000002658987 568798469 /nfs/dbraw/zinc/79/84/69/568798469.db2.gz LLZUIRWFQFOUMX-AWEZNQCLSA-N 0 0 416.455 2.306 50 0 HEAARN CN(C(=O)CNc1cccc(OCc2ccc(F)cc2)c1)[C@H]1CCS(=O)(=O)C1 ZINC000056270382 568798982 /nfs/dbraw/zinc/79/89/82/568798982.db2.gz HCOOPCXSVWWYFS-SFHVURJKSA-N 0 0 406.479 2.462 50 0 HEAARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCCCCC1 ZINC000002691517 568800996 /nfs/dbraw/zinc/80/09/96/568800996.db2.gz MJXJXOVVTALJLC-IAGOWNOFSA-N 0 0 407.561 2.312 50 0 HEAARN Cc1cc(C(F)(F)F)n2nc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2n1 ZINC000002747730 568806316 /nfs/dbraw/zinc/80/63/16/568806316.db2.gz UXJPJVLDVMNHQF-UHFFFAOYSA-N 0 0 407.352 2.248 50 0 HEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c1 ZINC000002769140 568807825 /nfs/dbraw/zinc/80/78/25/568807825.db2.gz ORIQSZOZQZHTFR-UHFFFAOYSA-N 0 0 419.344 2.196 50 0 HEAARN O=C(NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1)C(=O)NC1CCCC1 ZINC000056945122 568821200 /nfs/dbraw/zinc/82/12/00/568821200.db2.gz JXOHVMKHIUMKBM-FQEVSTJZSA-N 0 0 410.518 2.318 50 0 HEAARN O=C(NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1)C(=O)NC1CCCC1 ZINC000056945123 568821242 /nfs/dbraw/zinc/82/12/42/568821242.db2.gz JXOHVMKHIUMKBM-HXUWFJFHSA-N 0 0 410.518 2.318 50 0 HEAARN CSc1cccc(NC(=O)C(=O)NCCN2CCN(c3ccccc3F)CC2)c1 ZINC000056997981 568822907 /nfs/dbraw/zinc/82/29/07/568822907.db2.gz RGYIXNXUSVSBQQ-UHFFFAOYSA-N 0 0 416.522 2.425 50 0 HEAARN O=C(CN1CCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CC1)N1CCCCCC1 ZINC000057293310 568826183 /nfs/dbraw/zinc/82/61/83/568826183.db2.gz IXPLUBFKLKWMHC-UHFFFAOYSA-N 0 0 421.925 2.272 50 0 HEAARN O=C(Cn1cc(COc2ccccc2F)nn1)Nc1ccc(N2CCOCC2)cc1 ZINC000227168104 568828510 /nfs/dbraw/zinc/82/85/10/568828510.db2.gz DDDYXIBZPKFGEF-UHFFFAOYSA-N 0 0 411.437 2.472 50 0 HEAARN Cn1c(CCC(=O)OCC(=O)NCc2ccccc2Cl)nc(=O)c2ccccc21 ZINC000005898637 568828807 /nfs/dbraw/zinc/82/88/07/568828807.db2.gz DJGXPISMAHAWKJ-UHFFFAOYSA-N 0 0 413.861 2.379 50 0 HEAARN COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)NCCC(C)C)c2=O ZINC000002952080 568829295 /nfs/dbraw/zinc/82/92/95/568829295.db2.gz SYTJBDQICSVQJC-UHFFFAOYSA-N 0 0 403.479 2.199 50 0 HEAARN CN1CCN(NC(=O)CCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)CC1 ZINC000005912720 568829387 /nfs/dbraw/zinc/82/93/87/568829387.db2.gz GTFSSSYLKDIRHZ-NTCAYCPXSA-N 0 0 408.911 2.045 50 0 HEAARN CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)cc1 ZINC000005913948 568829499 /nfs/dbraw/zinc/82/94/99/568829499.db2.gz NSDFJUFWMIDZRV-UHFFFAOYSA-N 0 0 417.439 2.457 50 0 HEAARN O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COC[C@H]1CCCO1 ZINC000230070603 568831401 /nfs/dbraw/zinc/83/14/01/568831401.db2.gz QNPZHTCTRWGUDI-YZUZCNPQSA-N 0 0 424.497 2.233 50 0 HEAARN O=C(c1ccco1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)CC1 ZINC000057416648 568834345 /nfs/dbraw/zinc/83/43/45/568834345.db2.gz VWAPMSXKSSYJKE-ZDUSSCGKSA-N 0 0 419.840 2.410 50 0 HEAARN CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N(C)C3(CCCCC3)C1=O)OCO2 ZINC000006006613 568835040 /nfs/dbraw/zinc/83/50/40/568835040.db2.gz DHCQKWNAFGAXBC-UHFFFAOYSA-N 0 0 401.419 2.153 50 0 HEAARN CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)Nc1cccc2nsnc21 ZINC000019105793 568835255 /nfs/dbraw/zinc/83/52/55/568835255.db2.gz XEWSPYCMVYHUBB-UHFFFAOYSA-N 0 0 419.536 2.088 50 0 HEAARN Cc1ccc(NC(=O)Cn2c3ccsc3c(=O)n(C)c2=O)c(Br)c1 ZINC000057426486 568835484 /nfs/dbraw/zinc/83/54/84/568835484.db2.gz OEZMTRVDKMECPW-UHFFFAOYSA-N 0 0 408.277 2.471 50 0 HEAARN CC[C@@H](C)NC(=O)Cn1c2ccsc2c(=O)n(Cc2cccc(OC)c2)c1=O ZINC000057426819 568835516 /nfs/dbraw/zinc/83/55/16/568835516.db2.gz XBTJVXAQXKDVKD-CYBMUJFWSA-N 0 0 401.488 2.196 50 0 HEAARN O=C(NCCc1ccccn1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000006025246 568835750 /nfs/dbraw/zinc/83/57/50/568835750.db2.gz FMHGHABJPRVLBO-UHFFFAOYSA-N 0 0 407.923 2.495 50 0 HEAARN C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(c2ccccc2O)CC1 ZINC000057435544 568836598 /nfs/dbraw/zinc/83/65/98/568836598.db2.gz IGDGPGJGLYWJOW-SFHVURJKSA-N 0 0 410.518 2.378 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2noc(-c3ccc(F)cc3)n2)c1 ZINC000031646335 568837261 /nfs/dbraw/zinc/83/72/61/568837261.db2.gz TZVNRDJHZICSFF-UHFFFAOYSA-N 0 0 406.439 2.116 50 0 HEAARN CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000003022400 568840616 /nfs/dbraw/zinc/84/06/16/568840616.db2.gz SCJMIWMHNRNBKB-UHFFFAOYSA-N 0 0 408.451 2.498 50 0 HEAARN CCN(C(=O)Cn1c2ccsc2c(=O)n(CCOC)c1=O)c1cccc(C)c1 ZINC000057485917 568841748 /nfs/dbraw/zinc/84/17/48/568841748.db2.gz IJZTUQFBUXGMIX-UHFFFAOYSA-N 0 0 401.488 2.233 50 0 HEAARN COC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1 ZINC000057486185 568841952 /nfs/dbraw/zinc/84/19/52/568841952.db2.gz MMKIEKHEXKJWMP-UHFFFAOYSA-N 0 0 409.486 2.487 50 0 HEAARN COc1ccc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1NS(C)(=O)=O ZINC000012536231 568845508 /nfs/dbraw/zinc/84/55/08/568845508.db2.gz DDOYHYBCBRZKDY-UHFFFAOYSA-N 0 0 419.438 2.347 50 0 HEAARN O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)Nc1nncs1 ZINC000012540219 568847310 /nfs/dbraw/zinc/84/73/10/568847310.db2.gz NYBUOMSFBUGFFU-UHFFFAOYSA-N 0 0 413.550 2.229 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccncc3)CC2)cc1 ZINC000012545657 568850621 /nfs/dbraw/zinc/85/06/21/568850621.db2.gz BNRIXTBXISYDPN-INIZCTEOSA-N 0 0 418.519 2.257 50 0 HEAARN Cc1nnc(SCC(=O)NC(=O)[C@H]2COc3ccccc3O2)n1Cc1ccccc1 ZINC000003278656 568850643 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0 HEAARN CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(C(=O)OCC)cc3)n21 ZINC000004250193 568954462 /nfs/dbraw/zinc/95/44/62/568954462.db2.gz DXSKDTNLUMXQJW-UHFFFAOYSA-N 0 0 415.475 2.278 50 0 HEAARN C[C@@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)N1CCc2ccccc2C1 ZINC000004250313 568954485 /nfs/dbraw/zinc/95/44/85/568954485.db2.gz HYEZRWDLPLYWCX-OAHLLOKOSA-N 0 0 405.454 2.372 50 0 HEAARN CCCCn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(C(=O)OCC)cc2)n(C)c1=O ZINC000004250692 568954795 /nfs/dbraw/zinc/95/47/95/568954795.db2.gz LAZBOWABMDMJPA-UHFFFAOYSA-N 0 0 423.473 2.424 50 0 HEAARN CCn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(Br)cc2)n(C)c1=O ZINC000004250668 568954819 /nfs/dbraw/zinc/95/48/19/568954819.db2.gz DTEDIINBXLFZBW-UHFFFAOYSA-N 0 0 402.252 2.229 50 0 HEAARN O=C(COC(=O)c1ccccc1NCCC1=CCCCC1)N[C@H]1CCS(=O)(=O)C1 ZINC000004253973 568955518 /nfs/dbraw/zinc/95/55/18/568955518.db2.gz PLPMZWJJTOMXFJ-KRWDZBQOSA-N 0 0 420.531 2.449 50 0 HEAARN CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc(F)cc1 ZINC000012779803 568956690 /nfs/dbraw/zinc/95/66/90/568956690.db2.gz JWBUKJFXZNPXEW-IBGZPJMESA-N 0 0 422.478 2.216 50 0 HEAARN CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)N(CC)CC)c2ccccc21 ZINC000004272488 568957532 /nfs/dbraw/zinc/95/75/32/568957532.db2.gz GDLPBCZIQVJGGD-UHFFFAOYSA-N 0 0 407.536 2.152 50 0 HEAARN COc1cccc(N2C[C@@H](NC(=O)N3CCN(c4ccccc4F)CC3)CC2=O)c1 ZINC000004272607 568957567 /nfs/dbraw/zinc/95/75/67/568957567.db2.gz MFVQLJCHHFSSGW-INIZCTEOSA-N 0 0 412.465 2.471 50 0 HEAARN COc1cccc(-c2nc3c([nH]c(=O)n3-c3cccc(C)c3)c(C(N)=O)n2)c1OC ZINC000004274092 568957882 /nfs/dbraw/zinc/95/78/82/568957882.db2.gz SLTKJGZMINOMFA-UHFFFAOYSA-N 0 0 405.414 2.200 50 0 HEAARN Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O ZINC000004278315 568958120 /nfs/dbraw/zinc/95/81/20/568958120.db2.gz JSFUKSWYJAWMFZ-CYBMUJFWSA-N 0 0 405.410 2.294 50 0 HEAARN COc1cccc([C@@H]2C(C(N)=O)=C(C)N=C3NC(c4cccc(C)c4)=NN32)c1OC ZINC000004279761 568958591 /nfs/dbraw/zinc/95/85/91/568958591.db2.gz AYXWESBTAJYDLC-GOSISDBHSA-N 0 0 405.458 2.449 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1 ZINC000012783866 568958714 /nfs/dbraw/zinc/95/87/14/568958714.db2.gz HJIQWNKCWMFXPN-UHFFFAOYSA-N 0 0 400.547 2.188 50 0 HEAARN COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)cc1OC ZINC000004280384 568958795 /nfs/dbraw/zinc/95/87/95/568958795.db2.gz PATOZPPZSXLJBU-UHFFFAOYSA-N 0 0 403.460 2.021 50 0 HEAARN Nn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccc(Cl)cc1 ZINC000004287998 568959326 /nfs/dbraw/zinc/95/93/26/568959326.db2.gz PCHFHGCRVZYXRS-UHFFFAOYSA-N 0 0 406.855 2.023 50 0 HEAARN CCOC(=O)c1c(C)nc(=O)[nH]c1SCC(=O)Nc1ccc(OC)c(OC)c1 ZINC000004317586 568962657 /nfs/dbraw/zinc/96/26/57/568962657.db2.gz WSVYCWGGTKKXET-UHFFFAOYSA-N 0 0 407.448 2.003 50 0 HEAARN COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N(C)C3CCCCC3)=C2)cc1OC ZINC000015673471 568962820 /nfs/dbraw/zinc/96/28/20/568962820.db2.gz CUYBPAPBMVPLRQ-UHFFFAOYSA-N 0 0 421.519 2.358 50 0 HEAARN COc1ccccc1N1C[C@H](C(=O)OCc2cc(=O)n3cc(C)ccc3n2)CC1=O ZINC000007976372 568963065 /nfs/dbraw/zinc/96/30/65/568963065.db2.gz CECYFHLENDGTIF-OAHLLOKOSA-N 0 0 407.426 2.108 50 0 HEAARN CNS(=O)(=O)c1cc(NC(=O)C[C@H]2Sc3ccccc3NC2=O)ccc1C ZINC000007979279 568963388 /nfs/dbraw/zinc/96/33/88/568963388.db2.gz UIPKAKCXCPXNOQ-OAHLLOKOSA-N 0 0 405.501 2.345 50 0 HEAARN COC(=O)c1ccc(COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)o1 ZINC000007981954 568963854 /nfs/dbraw/zinc/96/38/54/568963854.db2.gz DHUYVECLRBRRJO-YUNKPMOVSA-N 0 0 406.435 2.246 50 0 HEAARN CCN(CC)S(=O)(=O)c1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1 ZINC000007985888 568964498 /nfs/dbraw/zinc/96/44/98/568964498.db2.gz HUXGQPLTAWVBCQ-UHFFFAOYSA-N 0 0 416.455 2.128 50 0 HEAARN CCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O ZINC000007986973 568965061 /nfs/dbraw/zinc/96/50/61/568965061.db2.gz IVWWIPRFIBGYNC-UHFFFAOYSA-N 0 0 422.485 2.489 50 0 HEAARN CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1C ZINC000012790447 568968011 /nfs/dbraw/zinc/96/80/11/568968011.db2.gz JWCWFPGOKFBRDB-UHFFFAOYSA-N 0 0 405.520 2.280 50 0 HEAARN C[C@@H]1Cc2cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)ccc2N1S(C)(=O)=O ZINC000008016233 568968760 /nfs/dbraw/zinc/96/87/60/568968760.db2.gz LJPGDPJVKVPBGY-NEPJUHHUSA-N 0 0 415.471 2.369 50 0 HEAARN Cc1cc(C)n2nc(C(=O)Nc3ccccc3C(=O)N3C[C@@H](C)O[C@@H](C)C3)nc2n1 ZINC000012792683 568969289 /nfs/dbraw/zinc/96/92/89/568969289.db2.gz OMSQKMGPZOVCDM-GASCZTMLSA-N 0 0 408.462 2.243 50 0 HEAARN CN(CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)CC(=O)Nc1cccc(F)c1 ZINC000008119723 568974585 /nfs/dbraw/zinc/97/45/85/568974585.db2.gz CUKYCCIBPWEGNZ-UHFFFAOYSA-N 0 0 418.494 2.374 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000004301328 568976463 /nfs/dbraw/zinc/97/64/63/568976463.db2.gz HBTFMZAYDZJSMZ-RDTXWAMCSA-N 0 0 400.928 2.162 50 0 HEAARN CCOCCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000015722195 568976944 /nfs/dbraw/zinc/97/69/44/568976944.db2.gz DYJDUWSNGKOEFF-UHFFFAOYSA-N 0 0 407.536 2.359 50 0 HEAARN CCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)N[C@@H]1CCCC[C@H]1C ZINC000008135868 568977001 /nfs/dbraw/zinc/97/70/01/568977001.db2.gz DXXNJANAINACDZ-TZMCWYRMSA-N 0 0 410.565 2.491 50 0 HEAARN CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CC(=O)N2C ZINC000015731676 568981648 /nfs/dbraw/zinc/98/16/48/568981648.db2.gz KUYRGVSBRMDGHC-UHFFFAOYSA-N 0 0 402.472 2.407 50 0 HEAARN Cc1cc(Cl)ccc1NC(=O)c1cnc2sc(N3CCOCC3)nn2c1=O ZINC000015732728 568982702 /nfs/dbraw/zinc/98/27/02/568982702.db2.gz QDVYSBAQPXUIEY-UHFFFAOYSA-N 0 0 405.867 2.202 50 0 HEAARN Cc1ccccc1OCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000038292012 568985365 /nfs/dbraw/zinc/98/53/65/568985365.db2.gz RPFHRLFIZGSXIB-UHFFFAOYSA-N 0 0 418.515 2.152 50 0 HEAARN CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)C1=O ZINC000008312987 568989251 /nfs/dbraw/zinc/98/92/51/568989251.db2.gz CVIVHRUIVNEDNT-SBUREZEXSA-N 0 0 423.469 2.190 50 0 HEAARN COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc(C(C)=O)cc2)c1 ZINC000008315262 568989841 /nfs/dbraw/zinc/98/98/41/568989841.db2.gz LCENKHRQMRSCLT-UHFFFAOYSA-N 0 0 406.460 2.214 50 0 HEAARN O=C(c1ccc(F)cc1F)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000012816781 568989953 /nfs/dbraw/zinc/98/99/53/568989953.db2.gz IPCRCIVFAGPGKK-UHFFFAOYSA-N 0 0 402.369 2.390 50 0 HEAARN CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1c2ccccc2n(C)c1=O ZINC000012818445 568990260 /nfs/dbraw/zinc/99/02/60/568990260.db2.gz QYNMBWJLUJOVPE-UHFFFAOYSA-N 0 0 420.391 2.456 50 0 HEAARN CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1c(F)cccc1F ZINC000012818249 568990519 /nfs/dbraw/zinc/99/05/19/568990519.db2.gz DZVTZSZEKZKHBG-MEDUHNTESA-N 0 0 414.430 2.055 50 0 HEAARN Cc1noc(C)c1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000008328457 568992726 /nfs/dbraw/zinc/99/27/26/568992726.db2.gz NRPMBAQVUJCVEM-UHFFFAOYSA-N 0 0 404.426 2.361 50 0 HEAARN COc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)cc1Cl ZINC000015766796 568993364 /nfs/dbraw/zinc/99/33/64/568993364.db2.gz AKPYJOCFIYGHSO-UHFFFAOYSA-N 0 0 412.899 2.358 50 0 HEAARN CC1CCN(S(=O)(=O)c2cn(CC(=O)N[C@H]3CCCc4ccccc43)cn2)CC1 ZINC000015767101 568993463 /nfs/dbraw/zinc/99/34/63/568993463.db2.gz VHFATXWSVGKSRI-IBGZPJMESA-N 0 0 416.547 2.498 50 0 HEAARN COc1cc(NC(=O)COC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc(OC)c1 ZINC000006079142 568994149 /nfs/dbraw/zinc/99/41/49/568994149.db2.gz QVDFOZFWNKXHPN-LJQANCHMSA-N 0 0 400.431 2.453 50 0 HEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1cccs1 ZINC000001470255 568994459 /nfs/dbraw/zinc/99/44/59/568994459.db2.gz FEJJNSXFVKSMCS-IHWMJMDHSA-N 0 0 400.481 2.371 50 0 HEAARN CCOc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1S(=O)(=O)N(C)C ZINC000008348665 568994865 /nfs/dbraw/zinc/99/48/65/568994865.db2.gz CDWINNWWQRXOOS-UHFFFAOYSA-N 0 0 415.512 2.189 50 0 HEAARN Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(=O)N(C)C)CC1 ZINC000038407151 568995042 /nfs/dbraw/zinc/99/50/42/568995042.db2.gz XMEQMXBQCYDUHF-KRWDZBQOSA-N 0 0 409.596 2.384 50 0 HEAARN O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-n3cccn3)nn2)CC1 ZINC000013008827 568995312 /nfs/dbraw/zinc/99/53/12/568995312.db2.gz AODMBNVWVJPUFC-UHFFFAOYSA-N 0 0 413.279 2.387 50 0 HEAARN Cc1ccn(-c2ccc(N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)nn2)n1 ZINC000013009300 568995355 /nfs/dbraw/zinc/99/53/55/568995355.db2.gz IWZBSWUZOTXGKM-UHFFFAOYSA-N 0 0 412.519 2.098 50 0 HEAARN O=C(c1cnn(-c2ccccc2)n1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 ZINC000038488370 568997541 /nfs/dbraw/zinc/99/75/41/568997541.db2.gz NXQVJSGTCWSYNF-UHFFFAOYSA-N 0 0 418.505 2.010 50 0 HEAARN O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1cccs1 ZINC000038488561 568997689 /nfs/dbraw/zinc/99/76/89/568997689.db2.gz GEYUNZPVCZEYBH-UHFFFAOYSA-N 0 0 412.512 2.161 50 0 HEAARN CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnnn1Cc1cccs1 ZINC000008391625 568998298 /nfs/dbraw/zinc/99/82/98/568998298.db2.gz CZBOJUMSTMUQJH-CYBMUJFWSA-N 0 0 417.516 2.173 50 0 HEAARN CCCN(C(=O)[C@H](C)Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008391178 568998301 /nfs/dbraw/zinc/99/83/01/568998301.db2.gz RHAPVUVNXXNKDT-INIZCTEOSA-N 0 0 422.485 2.378 50 0 HEAARN Nc1nc(COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)nc(Nc2ccccc2)n1 ZINC000008394004 568998698 /nfs/dbraw/zinc/99/86/98/568998698.db2.gz GHUSFESTMIMFFB-MRXNPFEDSA-N 0 0 418.457 2.289 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)N1CCCCCC1)N2C(C)=O ZINC000015775903 568999399 /nfs/dbraw/zinc/99/93/99/568999399.db2.gz NCPRFNHHWNMTES-FQEVSTJZSA-N 0 0 421.563 2.397 50 0 HEAARN COc1nn(C)cc1C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 ZINC000038555048 569001367 /nfs/dbraw/zinc/00/13/67/569001367.db2.gz XPZSTZKMQAVPJP-INIZCTEOSA-N 0 0 420.535 2.100 50 0 HEAARN O=C(Cc1ccccc1)Nc1nc(CC(=O)N2CCN(c3ncccn3)CC2)cs1 ZINC000038575672 569001841 /nfs/dbraw/zinc/00/18/41/569001841.db2.gz FGCGXALISYPKBV-UHFFFAOYSA-N 0 0 422.514 2.006 50 0 HEAARN O=C(Cc1ccc2c(c1)OCCO2)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000008429646 569002796 /nfs/dbraw/zinc/00/27/96/569002796.db2.gz URUJSDGGADJSGE-SFHVURJKSA-N 0 0 401.484 2.216 50 0 HEAARN COC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000067204837 569003424 /nfs/dbraw/zinc/00/34/24/569003424.db2.gz QKHCVRKPIPEDKR-NRFANRHFSA-N 0 0 424.476 2.429 50 0 HEAARN O=C(CCS(=O)(=O)c1ccccc1)NC[C@@H](c1cccs1)N1CCOCC1 ZINC000038622307 569003714 /nfs/dbraw/zinc/00/37/14/569003714.db2.gz JGAXXPCZXORBTF-KRWDZBQOSA-N 0 0 408.545 2.102 50 0 HEAARN Cc1onc2c1c(C)nn(CCC(=O)N1CCN(c3cccc(Cl)c3)CC1)c2=O ZINC000085602481 569003696 /nfs/dbraw/zinc/00/36/96/569003696.db2.gz RFPXODZARJMJFY-UHFFFAOYSA-N 0 0 415.881 2.394 50 0 HEAARN Cn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4cccnc4)C3)ccc21 ZINC000015784344 569003793 /nfs/dbraw/zinc/00/37/93/569003793.db2.gz ZITIHOLIPDPGBS-SFHVURJKSA-N 0 0 412.515 2.290 50 0 HEAARN CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1c[nH]c(C(=O)N2CCCCC2)c1 ZINC000085650847 569005634 /nfs/dbraw/zinc/00/56/34/569005634.db2.gz FAXGSBCGUMJYTR-UHFFFAOYSA-N 0 0 422.482 2.039 50 0 HEAARN CC(C)Cc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)Nc1nccs1 ZINC000015786731 569007625 /nfs/dbraw/zinc/00/76/25/569007625.db2.gz SBQCZHUPDVMHHS-UHFFFAOYSA-N 0 0 419.532 2.018 50 0 HEAARN COc1ccc(NC(=O)CCNC(=O)c2cccc(C)c2)cc1S(=O)(=O)N(C)C ZINC000012824987 569009162 /nfs/dbraw/zinc/00/91/62/569009162.db2.gz JNSCQAUOLOBQKS-UHFFFAOYSA-N 0 0 419.503 2.013 50 0 HEAARN NS(=O)(=O)Cc1ccc(CNC(=O)c2nn(-c3ccccc3)c3c2CCC3)cc1 ZINC000012850023 569010349 /nfs/dbraw/zinc/01/03/49/569010349.db2.gz OZYZPRSPNGSVMR-UHFFFAOYSA-N 0 0 410.499 2.080 50 0 HEAARN Cc1ccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 ZINC000012851880 569010502 /nfs/dbraw/zinc/01/05/02/569010502.db2.gz XDWXKRVKKMGZPK-UHFFFAOYSA-N 0 0 421.494 2.229 50 0 HEAARN CC(C)(C)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O ZINC000012853658 569010759 /nfs/dbraw/zinc/01/07/59/569010759.db2.gz GXAJXKKJDSYRNR-UHFFFAOYSA-N 0 0 401.463 2.330 50 0 HEAARN CCn1c(SCC(=O)NCCCN2CCCC2=O)nnc1-c1ccc(OC)cc1 ZINC000012863893 569011959 /nfs/dbraw/zinc/01/19/59/569011959.db2.gz GDTJKERQPGRWKV-UHFFFAOYSA-N 0 0 417.535 2.194 50 0 HEAARN C[C@H](NC(=O)Cn1nnn(-c2ccccc2)c1=O)c1ccc(Br)cc1 ZINC000012870715 569013200 /nfs/dbraw/zinc/01/32/00/569013200.db2.gz PAAPBNUCJBJKQS-LBPRGKRZSA-N 0 0 402.252 2.069 50 0 HEAARN 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O=C(CN1CCN(C(=O)Cc2cn3ccsc3n2)CC1)Nc1ccccc1Cl ZINC000035361614 569033688 /nfs/dbraw/zinc/03/36/88/569033688.db2.gz NAKJARYFQBKWGI-UHFFFAOYSA-N 0 0 417.922 2.375 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(C)c(F)c2)cn1C ZINC000035375994 569034087 /nfs/dbraw/zinc/03/40/87/569034087.db2.gz ZNICXACBAOLVHJ-MRXNPFEDSA-N 0 0 423.466 2.051 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C)CC2)cc1 ZINC000035395509 569034634 /nfs/dbraw/zinc/03/46/34/569034634.db2.gz AUTRQSSRYUGSDX-UHFFFAOYSA-N 0 0 417.531 2.339 50 0 HEAARN CC1(C)c2cc(S(=O)(=O)N3CCCC3)ccc2N(CC(=O)NC2CCCC2)C1=O ZINC000035398692 569035233 /nfs/dbraw/zinc/03/52/33/569035233.db2.gz GTGLZXDAXYIAHH-UHFFFAOYSA-N 0 0 419.547 2.154 50 0 HEAARN Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCCC4)CC3)o2)n[nH]1 ZINC000035424653 569036521 /nfs/dbraw/zinc/03/65/21/569036521.db2.gz MHNKIZVBFCHXSJ-UHFFFAOYSA-N 0 0 406.508 2.391 50 0 HEAARN Cc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(F)cc4)CC3)NC2=O)cc1 ZINC000035432444 569036986 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O=S(=O)(NCCOc1cc(N2CCCC2)ncn1)c1ccc2c(c1)CCCC2 ZINC000036708030 569221993 /nfs/dbraw/zinc/22/19/93/569221993.db2.gz SSGBSJPKVZFFQS-UHFFFAOYSA-N 0 0 402.520 2.313 50 0 HEAARN CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(c3nnc4c(Cl)cccn43)C2)CC1 ZINC000065312764 569222264 /nfs/dbraw/zinc/22/22/64/569222264.db2.gz MXIBBVSZGFXMOI-OAHLLOKOSA-N 0 0 419.913 2.401 50 0 HEAARN O=C(c1cnn(-c2ccccc2)n1)N1CCN(c2ccc(-c3ccco3)nn2)CC1 ZINC000036700535 569222987 /nfs/dbraw/zinc/22/29/87/569222987.db2.gz PUZYMWJKCAEASE-UHFFFAOYSA-N 0 0 401.430 2.280 50 0 HEAARN CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)NCCn2cnc3ccsc3c2=O)C1 ZINC000238848718 569226343 /nfs/dbraw/zinc/22/63/43/569226343.db2.gz IYHKQOQZCRJPHU-CYBMUJFWSA-N 0 0 406.508 2.221 50 0 HEAARN CCCCn1c2nc(CSc3nnc4n3CCCCC4)n(CC)c2c(=O)[nH]c1=O ZINC000007153617 569226624 /nfs/dbraw/zinc/22/66/24/569226624.db2.gz UGJMLZUXSFOEON-UHFFFAOYSA-N 0 0 417.539 2.317 50 0 HEAARN Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)cc1 ZINC000007270931 569231436 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COc1cc(OC)cc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1 ZINC000007433942 569238753 /nfs/dbraw/zinc/23/87/53/569238753.db2.gz NHANSIWHDHVKQT-UHFFFAOYSA-N 0 0 404.394 2.097 50 0 HEAARN COc1cccc(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c1 ZINC000007458141 569239667 /nfs/dbraw/zinc/23/96/67/569239667.db2.gz DMSMIUUJQREXGW-OAHLLOKOSA-N 0 0 410.474 2.329 50 0 HEAARN O=C(c1cnc2ccc(Br)cc2c1O)N1CCN(c2cccnn2)CC1 ZINC000170594489 569241251 /nfs/dbraw/zinc/24/12/51/569241251.db2.gz HZDYTVGKSGNJMI-UHFFFAOYSA-N 0 0 414.263 2.455 50 0 HEAARN Cc1ccc(C(=O)NCc2ccc([C@H](C)NC(=O)c3ccc(C)[nH]c3=O)cc2)c(=O)[nH]1 ZINC000170594317 569241326 /nfs/dbraw/zinc/24/13/26/569241326.db2.gz BQTSDAQHHZNFHJ-HNNXBMFYSA-N 0 0 420.469 2.101 50 0 HEAARN CCC1(CC)CN(C(=O)CCNS(=O)(=O)c2cccc(Cl)c2)CC[S@@]1=O ZINC000170597572 569242143 /nfs/dbraw/zinc/24/21/43/569242143.db2.gz GXFROYNZAORGJD-VWLOTQADSA-N 0 0 420.984 2.158 50 0 HEAARN CCOC(=O)c1ccccc1NC(=O)CN[C@@H](C(=O)OC)c1ccc(OC)c(O)c1 ZINC000170598090 569242399 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COc1ccc(C=c2sc3n(c2=O)CN(c2cccc(C(C)=O)c2)CN=3)cc1OC ZINC000017139108 569275397 /nfs/dbraw/zinc/27/53/97/569275397.db2.gz OLYJQTKLJONPRY-KEBDBYFISA-N 0 0 423.494 2.013 50 0 HEAARN CC[C@@H](C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 ZINC000006160324 569279584 /nfs/dbraw/zinc/27/95/84/569279584.db2.gz IIYOALDZGAGDRS-SNVBAGLBSA-N 0 0 406.284 2.445 50 0 HEAARN O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NC1CCCCC1 ZINC000006730586 569280116 /nfs/dbraw/zinc/28/01/16/569280116.db2.gz CXRXXNZYJLOVCN-UHFFFAOYSA-N 0 0 416.927 2.189 50 0 HEAARN CC[C@H](C)[C@H](CO)NC(=O)CCC(=O)N1CCN(c2nsc3ccccc32)CC1 ZINC000252478893 569288779 /nfs/dbraw/zinc/28/87/79/569288779.db2.gz AWUSCBOWBYWKPM-RDJZCZTQSA-N 0 0 418.563 2.248 50 0 HEAARN CSCC[C@@H](CO)NC(=O)C1CCC(Cn2cnc3ccccc3c2=O)CC1 ZINC000252490330 569289596 /nfs/dbraw/zinc/28/95/96/569289596.db2.gz KPSCKNMDXBEIGO-JCYILVPMSA-N 0 0 403.548 2.433 50 0 HEAARN Cc1noc(CCNC(=O)CC[C@H]2NC(=O)N(c3cccc4ccccc43)C2=O)n1 ZINC000252494356 569290743 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CSc1nc2nc(C)c(CC(=O)OCC(=O)N[C@@H]3CCCC[C@@H]3C)c(C)n2n1 ZINC000007709217 569301770 /nfs/dbraw/zinc/30/17/70/569301770.db2.gz KOTKGKQBBAWSSK-XHDPSFHLSA-N 0 0 405.524 2.244 50 0 HEAARN CCOC(=O)CN(C(=O)COC(=O)[C@@H]1COc2ccccc2O1)c1ccc(F)cc1 ZINC000007737268 569304767 /nfs/dbraw/zinc/30/47/67/569304767.db2.gz XRKDNVGWKFPIPZ-SFHVURJKSA-N 0 0 417.389 2.105 50 0 HEAARN O=C(Cn1nnc(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000007736704 569305080 /nfs/dbraw/zinc/30/50/80/569305080.db2.gz UILWGYYNIAKHJB-UHFFFAOYSA-N 0 0 411.487 2.398 50 0 HEAARN COc1cc(C(=O)N2CCc3ccccc3C2)ccc1OCC(=O)N1CCOCC1 ZINC000007736736 569305101 /nfs/dbraw/zinc/30/51/01/569305101.db2.gz XEYYHVMPNFPDJS-UHFFFAOYSA-N 0 0 410.470 2.131 50 0 HEAARN CCOC(=O)[C@H](C)n1cnc2c1c(=O)n(CC(C)C)c(=O)n2-c1cccc(OC)c1 ZINC000037559423 569306726 /nfs/dbraw/zinc/30/67/26/569306726.db2.gz MUNKJXPAAWRHAP-AWEZNQCLSA-N 0 0 414.462 2.138 50 0 HEAARN Clc1cccc(Oc2cc(N3CCN(CCN4CCOCC4)CC3)ncn2)c1 ZINC000037623882 569310785 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/nfs/dbraw/zinc/39/72/67/569397267.db2.gz KNULEZPRKIIGLN-ZROIWOOFSA-N 0 0 401.469 2.453 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000002444009 569400981 /nfs/dbraw/zinc/40/09/81/569400981.db2.gz OTQBTSQJTSZRGF-UTKZUKDTSA-N 0 0 424.538 2.380 50 0 HEAARN CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccccc3)[C@H]4C2=O)cc1 ZINC000012897121 569404817 /nfs/dbraw/zinc/40/48/17/569404817.db2.gz KPMOOWYJUJQXOS-IUBSTNSRSA-N 0 0 417.465 2.248 50 0 HEAARN O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)NC[C@H]1COc2ccccc2O1 ZINC000013015753 569407280 /nfs/dbraw/zinc/40/72/80/569407280.db2.gz ZAMHCKWEBLWWEI-MZEUMTGBSA-N 0 0 414.483 2.196 50 0 HEAARN O=C(CCC(=O)c1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000013150156 569410189 /nfs/dbraw/zinc/41/01/89/569410189.db2.gz IQMTVLYIKBWXMB-UHFFFAOYSA-N 0 0 408.501 2.371 50 0 HEAARN Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCCc2ccccc2)cc1 ZINC000013371378 569412843 /nfs/dbraw/zinc/41/28/43/569412843.db2.gz LDOAYMTVFWMISU-PMACEKPBSA-N 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C[C@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCCn1cccn1 ZINC000079069315 569426648 /nfs/dbraw/zinc/42/66/48/569426648.db2.gz AHTNNYMCNVTRGP-CYBMUJFWSA-N 0 0 414.325 2.262 50 0 HEAARN Cc1oc(C(=O)N[C@@H](C)c2cnn(-c3ccc(F)cc3)c2C)cc1S(N)(=O)=O ZINC000079074666 569426997 /nfs/dbraw/zinc/42/69/97/569426997.db2.gz YIKOOWKRVOWUDY-JTQLQIEISA-N 0 0 406.439 2.360 50 0 HEAARN COC(=O)[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC2)c1)c1ccccc1F ZINC000079094267 569427142 /nfs/dbraw/zinc/42/71/42/569427142.db2.gz JKTQGYMYKHSJAE-KRWDZBQOSA-N 0 0 424.425 2.003 50 0 HEAARN O=C(Nc1cccn(CC(F)(F)F)c1=O)N1CCN(C(=O)N2CCCCC2)CC1 ZINC000079094464 569427148 /nfs/dbraw/zinc/42/71/48/569427148.db2.gz IZSVZFSWPLPYKE-UHFFFAOYSA-N 0 0 415.416 2.166 50 0 HEAARN Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2sc(N)nc2CC(C)C)cc1 ZINC000079105198 569427735 /nfs/dbraw/zinc/42/77/35/569427735.db2.gz MTKPIYWBOFGKGJ-UHFFFAOYSA-N 0 0 418.519 2.486 50 0 HEAARN Cc1coc2c1cc1c(C)c(CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=O)oc1c2C ZINC000079190651 569429214 /nfs/dbraw/zinc/42/92/14/569429214.db2.gz OMCIUZCJJWLCKS-CYBMUJFWSA-N 0 0 403.456 2.310 50 0 biogenic HEAARN Cc1cccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N2CCOCC2)c1 ZINC000019819926 569430634 /nfs/dbraw/zinc/43/06/34/569430634.db2.gz PXGNFDMUHUMAQC-SFHVURJKSA-N 0 0 404.488 2.076 50 0 HEAARN COc1ccc2c(ccn2CCNC(=O)CCCc2nnc3ccc(OC)nn32)c1 ZINC000079479621 569431713 /nfs/dbraw/zinc/43/17/13/569431713.db2.gz YCNBEDZTOILFHF-UHFFFAOYSA-N 0 0 408.462 2.235 50 0 HEAARN CCOc1ccccc1-n1ccn(CC(=O)N[C@@H](C)c2ccc(OC)cc2)c(=O)c1=O ZINC000067256807 571056564 /nfs/dbraw/zinc/05/65/64/571056564.db2.gz PQVSLFNDHFGWLE-INIZCTEOSA-N 0 0 423.469 2.284 50 0 HEAARN Cc1cccc(N(C)C(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 ZINC000067318817 571076243 /nfs/dbraw/zinc/07/62/43/571076243.db2.gz AJQDLOABIDHYJC-UHFFFAOYSA-N 0 0 419.481 2.445 50 0 HEAARN Cc1ccc(F)cc1-n1ccn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c1=O ZINC000067320354 571077277 /nfs/dbraw/zinc/07/72/77/571077277.db2.gz SKNGBPHICPMGOP-UHFFFAOYSA-N 0 0 415.852 2.459 50 0 HEAARN C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2CCS[C@H]2c2ccccc2F)C1=O ZINC000008546677 571077530 /nfs/dbraw/zinc/07/75/30/571077530.db2.gz WVFBWSFROVIVQS-LPHOPBHVSA-N 0 0 403.435 2.460 50 0 HEAARN CCCNC(=O)c1nsc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1N ZINC000067334864 571079457 /nfs/dbraw/zinc/07/94/57/571079457.db2.gz AUXACXRVUXEIOP-UHFFFAOYSA-N 0 0 407.927 2.481 50 0 HEAARN COc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1OC ZINC000038834990 571085838 /nfs/dbraw/zinc/08/58/38/571085838.db2.gz NWWFBISPPDMJGL-KRWDZBQOSA-N 0 0 406.460 2.260 50 0 HEAARN COc1ccc(OC)c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 ZINC000038834801 571085932 /nfs/dbraw/zinc/08/59/32/571085932.db2.gz DKVZPJIRGGXCKL-GOSISDBHSA-N 0 0 406.460 2.178 50 0 HEAARN COCCn1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2cccnc21 ZINC000008600543 571089914 /nfs/dbraw/zinc/08/99/14/571089914.db2.gz GIFZPQJUZPPLSZ-UHFFFAOYSA-N 0 0 400.435 2.034 50 0 HEAARN CCCNC(=O)[C@@H]1Cc2cc(S(=O)(=O)N3CCCCCC3)ccc2N1C(C)=O ZINC000008608403 571093486 /nfs/dbraw/zinc/09/34/86/571093486.db2.gz POKOXHYEHUTPMR-IBGZPJMESA-N 0 0 407.536 2.055 50 0 HEAARN CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1-c1ccco1 ZINC000008620118 571096391 /nfs/dbraw/zinc/09/63/91/571096391.db2.gz RQNXKVMGPXWSKX-UHFFFAOYSA-N 0 0 404.473 2.495 50 0 HEAARN CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O ZINC000008624337 571096849 /nfs/dbraw/zinc/09/68/49/571096849.db2.gz SCCLSJBMIHRBAX-GBXCKJPGSA-N 0 0 419.481 2.087 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccccc1 ZINC000008653834 571098430 /nfs/dbraw/zinc/09/84/30/571098430.db2.gz QYPIZTSXXHCZMD-GTVARFKMSA-N 0 0 405.479 2.193 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000008653832 571098490 /nfs/dbraw/zinc/09/84/90/571098490.db2.gz QYPIZTSXXHCZMD-LYPXWFNGSA-N 0 0 405.479 2.193 50 0 HEAARN CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccc(Cl)cc4)C[C@@H]32)C1=O ZINC000008695478 571102647 /nfs/dbraw/zinc/10/26/47/571102647.db2.gz TXSPIEJPECODMB-XMSQKQJNSA-N 0 0 424.888 2.286 50 0 HEAARN CCOCCn1c(=O)c2c(nc3n2c(C)c(C)n3[C@H](C)c2ccccc2)n(C)c1=O ZINC000008706240 571103592 /nfs/dbraw/zinc/10/35/92/571103592.db2.gz WOEZKKCXIFVUBH-MRXNPFEDSA-N 0 0 409.490 2.412 50 0 HEAARN Cc1cccc2nc(CSc3ccc(S(=O)(=O)N4CCCC4)cn3)cc(=O)n12 ZINC000008707325 571103945 /nfs/dbraw/zinc/10/39/45/571103945.db2.gz AALMMVOMDQJRIR-UHFFFAOYSA-N 0 0 416.528 2.475 50 0 HEAARN CCn1c(SCC(=O)NCCc2cccs2)nc2cc(S(N)(=O)=O)ccc21 ZINC000008719854 571106773 /nfs/dbraw/zinc/10/67/73/571106773.db2.gz CVLLSWFYLRZSLG-UHFFFAOYSA-N 0 0 424.573 2.216 50 0 HEAARN O=C(NCC1(c2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000008749488 571111937 /nfs/dbraw/zinc/11/19/37/571111937.db2.gz CTFPKVXMQCNUOB-UHFFFAOYSA-N 0 0 400.500 2.169 50 0 HEAARN CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)C1=O ZINC000008769346 571116613 /nfs/dbraw/zinc/11/66/13/571116613.db2.gz ZYJFZAIDWDFSEA-KRWDZBQOSA-N 0 0 420.520 2.185 50 0 HEAARN O=C(NCc1cn2ccccc2n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000008778693 571118508 /nfs/dbraw/zinc/11/85/08/571118508.db2.gz SQHBBLQCPZHXKB-KRWDZBQOSA-N 0 0 418.906 2.457 50 0 HEAARN Cc1csc(CC(=O)N2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)n1 ZINC000008855715 571127683 /nfs/dbraw/zinc/12/76/83/571127683.db2.gz YCOHXTXVXPBWCK-UHFFFAOYSA-N 0 0 412.515 2.105 50 0 HEAARN CCOC(=O)CCCNC(=O)COC(=O)c1ccc(OCc2c(C)noc2C)cc1 ZINC000039517777 571132475 /nfs/dbraw/zinc/13/24/75/571132475.db2.gz UPVMHUDFXJIPGH-UHFFFAOYSA-N 0 0 418.446 2.487 50 0 HEAARN CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@H]2CC(=O)Nc3ccccc32)cc1 ZINC000039538406 571132855 /nfs/dbraw/zinc/13/28/55/571132855.db2.gz SMVGYDNSODFROD-SFHVURJKSA-N 0 0 415.515 2.257 50 0 HEAARN COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1 ZINC000039978431 571135656 /nfs/dbraw/zinc/13/56/56/571135656.db2.gz MFRJZLWEJDUIBB-CYBMUJFWSA-N 0 0 402.472 2.114 50 0 HEAARN CN(Cc1ccccc1N1CCOCC1)C(=O)CSc1nnnn1C1CCCC1 ZINC000040058913 571146334 /nfs/dbraw/zinc/14/63/34/571146334.db2.gz NGXWLNUTRQPGAH-UHFFFAOYSA-N 0 0 416.551 2.376 50 0 HEAARN O=C(NC[C@H](c1ccccc1)N1CCOCC1)[C@H]1CC(=O)N(c2ccccc2F)C1 ZINC000040059914 571146859 /nfs/dbraw/zinc/14/68/59/571146859.db2.gz OGTTULDBIYBETN-GHTZIAJQSA-N 0 0 411.477 2.368 50 0 HEAARN COC(=O)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccccc1 ZINC000040070076 571151116 /nfs/dbraw/zinc/15/11/16/571151116.db2.gz NNWXORBBLOJMBS-DOTOQJQBSA-N 0 0 410.426 2.189 50 0 HEAARN CC1(C)NC(=O)N(CCN2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)C1=O ZINC000040071635 571152297 /nfs/dbraw/zinc/15/22/97/571152297.db2.gz KKHKUDPFHXYZLR-UHFFFAOYSA-N 0 0 413.305 2.082 50 0 HEAARN CC(C)(C)NC(=O)CN1CCCN(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1 ZINC000040104169 571165074 /nfs/dbraw/zinc/16/50/74/571165074.db2.gz FCHPJGJQRXYVRJ-UHFFFAOYSA-N 0 0 412.437 2.462 50 0 HEAARN O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1 ZINC000040105038 571165961 /nfs/dbraw/zinc/16/59/61/571165961.db2.gz KUUHUFHCDDDAME-UHFFFAOYSA-N 0 0 401.410 2.487 50 0 HEAARN COc1ccc(CCN(C)C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1OC ZINC000008939762 571166499 /nfs/dbraw/zinc/16/64/99/571166499.db2.gz CSDZBEOCZOOVDE-QRQCRPRQSA-N 0 0 417.506 2.205 50 0 HEAARN C[C@]1(c2cccc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)c2)NC(=O)NC1=O ZINC000040111095 571169205 /nfs/dbraw/zinc/16/92/05/571169205.db2.gz XUDUULQSLQRSGR-LJQANCHMSA-N 0 0 401.806 2.418 50 0 HEAARN COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc(F)cc1 ZINC000008943502 571169419 /nfs/dbraw/zinc/16/94/19/571169419.db2.gz JQCOWFFUWYBZTA-UHFFFAOYSA-N 0 0 404.471 2.176 50 0 HEAARN C[C@@]1(c2cccc(NC(=O)CCCn3c4ccccc4oc3=O)c2)NC(=O)NC1=O ZINC000040111225 571169535 /nfs/dbraw/zinc/16/95/35/571169535.db2.gz XSTFXSSIOWMECM-NRFANRHFSA-N 0 0 408.414 2.068 50 0 HEAARN COCCNc1nc(SC)nc2c1cnn2CCNC(=O)Cc1ccc(F)cc1 ZINC000008943901 571169790 /nfs/dbraw/zinc/16/97/90/571169790.db2.gz LFHOUNNJEZHPEF-UHFFFAOYSA-N 0 0 418.498 2.105 50 0 HEAARN CCOc1ccc(S(=O)(=O)NCCn2nc(-c3cccs3)ccc2=O)cc1 ZINC000008954896 571181041 /nfs/dbraw/zinc/18/10/41/571181041.db2.gz PGLAFKMISVFHDS-UHFFFAOYSA-N 0 0 405.501 2.349 50 0 HEAARN COc1cccc(COCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000040131013 571183336 /nfs/dbraw/zinc/18/33/36/571183336.db2.gz ODTOSFJBSOGETP-MRXNPFEDSA-N 0 0 409.529 2.489 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccnc(N(C)C)c1 ZINC000040131919 571184493 /nfs/dbraw/zinc/18/44/93/571184493.db2.gz PKFYZIWPFVFZNQ-UHFFFAOYSA-N 0 0 402.520 2.381 50 0 HEAARN CC(C)NC(=O)N1CCC[C@@H](C(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)C1 ZINC000040133821 571186504 /nfs/dbraw/zinc/18/65/04/571186504.db2.gz GVKDOIDXCWGOFX-QGZVFWFLSA-N 0 0 416.522 2.456 50 0 HEAARN CCS(=O)(=O)N1CCC(C(=O)OCc2ccc(OCc3nccn3C)cc2)CC1 ZINC000040134860 571187954 /nfs/dbraw/zinc/18/79/54/571187954.db2.gz TWOUDTYAXMJMNM-UHFFFAOYSA-N 0 0 421.519 2.104 50 0 HEAARN C[C@H]1CN(c2ccc(NS(=O)(=O)c3ccc(C(N)=O)cc3)cc2F)C[C@H](C)O1 ZINC000040152617 571200359 /nfs/dbraw/zinc/20/03/59/571200359.db2.gz SSSZEZIRYYJFCC-STQMWFEESA-N 0 0 407.467 2.339 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@H]3COCCO3)cc2)c1 ZINC000040156060 571203230 /nfs/dbraw/zinc/20/32/30/571203230.db2.gz KACKWQDTCXAJPT-SFHVURJKSA-N 0 0 404.488 2.249 50 0 HEAARN COC[C@H](C)n1c(C)cc(C(=O)COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1C ZINC000040158995 571205140 /nfs/dbraw/zinc/20/51/40/571205140.db2.gz FVMQGOPTWDBIID-OWZDWXTDSA-N 0 0 408.520 2.492 50 0 HEAARN O=C(CCN1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O)N[C@@H]1CSC[C@@H]1O ZINC000008990360 571206534 /nfs/dbraw/zinc/20/65/34/571206534.db2.gz SPFOHNZDMGQMDX-DNLHMGNTSA-N 0 0 412.920 2.359 50 0 HEAARN CCc1cccc(NC(=O)Cn2c3cccnc3c(=O)n(Cc3ccccn3)c2=O)c1 ZINC000009000988 571209125 /nfs/dbraw/zinc/20/91/25/571209125.db2.gz UAPVEJHSTXWLQL-UHFFFAOYSA-N 0 0 415.453 2.203 50 0 HEAARN Cc1cccc(C)c1NC(=O)Cn1c2cccnc2c(=O)n(Cc2ccccn2)c1=O ZINC000009000969 571209171 /nfs/dbraw/zinc/20/91/71/571209171.db2.gz HNBLEKFGHXEARP-UHFFFAOYSA-N 0 0 415.453 2.257 50 0 HEAARN O=c1c2c(nc3ccc(F)cn13)CCN(S(=O)(=O)c1cccc3cccnc31)C2 ZINC000244947617 571210696 /nfs/dbraw/zinc/21/06/96/571210696.db2.gz DTDWIFRBRJDKEC-UHFFFAOYSA-N 0 0 410.430 2.129 50 0 HEAARN O=S(=O)(NC[C@@](O)(c1ccsc1)c1ccco1)c1ccc2c(c1)OCCO2 ZINC000244975167 571211440 /nfs/dbraw/zinc/21/14/40/571211440.db2.gz IETZMLYJGKDQDX-GOSISDBHSA-N 0 0 407.469 2.327 50 0 HEAARN O=C(Cc1cccs1)NCCn1ncc2c1ncn(Cc1cccc(F)c1)c2=O ZINC000009016720 571211727 /nfs/dbraw/zinc/21/17/27/571211727.db2.gz NHHDJTVQZLUQIF-UHFFFAOYSA-N 0 0 411.462 2.201 50 0 HEAARN Cc1ccc(N2C[C@H](C(=O)NCCn3ccc(-c4cnccn4)n3)CC2=O)cc1C ZINC000244986230 571211840 /nfs/dbraw/zinc/21/18/40/571211840.db2.gz JLPPRJPONIEONA-QGZVFWFLSA-N 0 0 404.474 2.126 50 0 HEAARN O=C(NCc1cccnc1)[C@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1 ZINC000040266848 571213309 /nfs/dbraw/zinc/21/33/09/571213309.db2.gz MEWRRHVCTBLBBE-ZDUSSCGKSA-N 0 0 405.384 2.071 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)cc1 ZINC000009038227 571214298 /nfs/dbraw/zinc/21/42/98/571214298.db2.gz PFAHNFDSIWBJNN-INIZCTEOSA-N 0 0 419.478 2.111 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@](O)(c2ccoc2)c2cccs2)cc1 ZINC000245171819 571215375 /nfs/dbraw/zinc/21/53/75/571215375.db2.gz XWNWUWLBHJOVJI-LJQANCHMSA-N 0 0 420.512 2.257 50 0 HEAARN O=C(NCc1cccnc1)C(=O)N[C@H]1c2ccccc2N(Cc2ccccc2)C1=O ZINC000009060865 571217345 /nfs/dbraw/zinc/21/73/45/571217345.db2.gz FUXMILFNFIZTKW-FQEVSTJZSA-N 0 0 400.438 2.102 50 0 HEAARN C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000245228365 571217947 /nfs/dbraw/zinc/21/79/47/571217947.db2.gz SSHTUNBPVFPNPK-LSSIXWDNSA-N 0 0 416.927 2.474 50 0 HEAARN CN(CC(=O)N1CCC[C@@H](C2OCCO2)C1)C(=O)c1ccc(Br)s1 ZINC000069294148 571218185 /nfs/dbraw/zinc/21/81/85/571218185.db2.gz NZPNHQGEEFNLBO-LLVKDONJSA-N 0 0 417.325 2.194 50 0 HEAARN O=C(NC[C@@H]1CN(c2ccc3c(c2)OCO3)C(=O)O1)c1cc(=O)c2ccccc2o1 ZINC000009121092 571225655 /nfs/dbraw/zinc/22/56/55/571225655.db2.gz LCELYCXWLOBMGE-CYBMUJFWSA-N 0 0 408.366 2.277 50 0 HEAARN CC(C)N(C)C(=O)[C@@H]1CCCN(C(=O)Nc2cccc(Cn3cccnc3=O)c2)C1 ZINC000069386342 571225986 /nfs/dbraw/zinc/22/59/86/571225986.db2.gz SKCDCCYXNYHXIK-GOSISDBHSA-N 0 0 411.506 2.402 50 0 HEAARN Cc1ccc(C(=O)Nc2nc3c(s2)CC[C@@H]3C(=O)N2CCC(C(N)=O)CC2)cc1 ZINC000009132360 571229177 /nfs/dbraw/zinc/22/91/77/571229177.db2.gz JHOBOWOHAIRXGU-HNNXBMFYSA-N 0 0 412.515 2.458 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CN(c3ccc(F)cc3)C(=O)O2)cc1 ZINC000009137145 571229840 /nfs/dbraw/zinc/22/98/40/571229840.db2.gz ZUDSFTGDWJIKRY-INIZCTEOSA-N 0 0 407.423 2.088 50 0 HEAARN COc1ccc(S(=O)(=O)N(C)c2ccnc(C(=O)NCc3ccco3)c2)cc1 ZINC000009152278 571230940 /nfs/dbraw/zinc/23/09/40/571230940.db2.gz PTGPXLJSOBIUTJ-UHFFFAOYSA-N 0 0 401.444 2.438 50 0 HEAARN O=C1COc2ccc(C3=Nn4c(nnc4[C@@H]4COc5ccccc5O4)SC3)cc2N1 ZINC000009169664 571233406 /nfs/dbraw/zinc/23/34/06/571233406.db2.gz GTDGMPJFBWCADB-KRWDZBQOSA-N 0 0 421.438 2.480 50 0 HEAARN COc1ccccc1NC(=O)CN1CCCN(Cc2ccc(F)cc2)S1(=O)=O ZINC000009224613 571238842 /nfs/dbraw/zinc/23/88/42/571238842.db2.gz CUASKHDMFWNKKT-UHFFFAOYSA-N 0 0 407.467 2.226 50 0 HEAARN CCCn1c(N)c(C(=O)CSC2=Nc3ccccc3CS2)c(=O)n(C)c1=O ZINC000009255188 571243528 /nfs/dbraw/zinc/24/35/28/571243528.db2.gz KLUBTDPZEUNKJT-UHFFFAOYSA-N 0 0 404.517 2.390 50 0 HEAARN Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nncs3)n2C)c(C)c1 ZINC000009303463 571246171 /nfs/dbraw/zinc/24/61/71/571246171.db2.gz LYVIKNZELDPEKZ-UHFFFAOYSA-N 0 0 417.520 2.195 50 0 HEAARN COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3nccs3)n2C)c1 ZINC000009305351 571246576 /nfs/dbraw/zinc/24/65/76/571246576.db2.gz JTLJGFQKZNWJFC-UHFFFAOYSA-N 0 0 418.504 2.192 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)cc1 ZINC000009306705 571246730 /nfs/dbraw/zinc/24/67/30/571246730.db2.gz CRZTTWCAEUJYDW-INIZCTEOSA-N 0 0 407.536 2.495 50 0 HEAARN CCOC(=O)N1CCN(C(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)CC1 ZINC000009306806 571246741 /nfs/dbraw/zinc/24/67/41/571246741.db2.gz HXBAUMYSTDWVHC-UHFFFAOYSA-N 0 0 402.447 2.343 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(C2CCCCC2)c1[O-] ZINC000009330062 571248663 /nfs/dbraw/zinc/24/86/63/571248663.db2.gz ZQOIJGBQXQWFPO-LJQANCHMSA-N 0 0 410.474 2.472 50 0 biogenic HEAARN COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)NC(=O)N(c2ccccc2OC)C1=O ZINC000009419680 571256733 /nfs/dbraw/zinc/25/67/33/571256733.db2.gz RAWMQKVLEOVGLW-GOSISDBHSA-N 0 0 423.347 2.449 50 0 HEAARN CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCc3ccncc3)cc1O2 ZINC000009421885 571257198 /nfs/dbraw/zinc/25/71/98/571257198.db2.gz REMFPYATZAWKFW-UHFFFAOYSA-N 0 0 423.469 2.123 50 0 HEAARN CCc1ccc2c(c1)[C@]1(SC(NC(C)=O)=NN1C(C)=O)C(=O)N2Cc1ccncc1 ZINC000009422655 571257431 /nfs/dbraw/zinc/25/74/31/571257431.db2.gz XGJGCKPPGCXSAJ-NRFANRHFSA-N 0 0 423.498 2.346 50 0 HEAARN CCOC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000009423763 571257570 /nfs/dbraw/zinc/25/75/70/571257570.db2.gz ICMXUVBGJQXXTL-STQMWFEESA-N 0 0 422.450 2.343 50 0 HEAARN Cn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1[C@H]1COc2ccccc2O1 ZINC000009439340 571258975 /nfs/dbraw/zinc/25/89/75/571258975.db2.gz PCKWSSXTUKVNGW-QGZVFWFLSA-N 0 0 424.482 2.305 50 0 HEAARN COc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1 ZINC000009453683 571260169 /nfs/dbraw/zinc/26/01/69/571260169.db2.gz FWBFZWREFYYLMC-UHFFFAOYSA-N 0 0 423.448 2.242 50 0 HEAARN C[C@H](NC(=O)CSc1nnnn1-c1ccc(O)cc1)c1ccc2c(c1)OCCO2 ZINC000009495025 571263004 /nfs/dbraw/zinc/26/30/04/571263004.db2.gz FQYFPINRJHUWFT-LBPRGKRZSA-N 0 0 413.459 2.109 50 0 HEAARN C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O ZINC000009501314 571263456 /nfs/dbraw/zinc/26/34/56/571263456.db2.gz ROXNVFSPSIHFNR-JOCHJYFZSA-N 0 0 421.409 2.245 50 0 HEAARN COc1ccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)cc1 ZINC000009517140 571265232 /nfs/dbraw/zinc/26/52/32/571265232.db2.gz XGCFIEBKBJONEX-GOSISDBHSA-N 0 0 423.516 2.177 50 0 HEAARN COc1cccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)c1 ZINC000009526828 571265914 /nfs/dbraw/zinc/26/59/14/571265914.db2.gz TXADAFJOSWXDSL-UHFFFAOYSA-N 0 0 410.449 2.184 50 0 biogenic HEAARN O=C(CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2)Nc1cc(F)ccc1F ZINC000009526799 571266005 /nfs/dbraw/zinc/26/60/05/571266005.db2.gz PZMPAWJHQYPYIS-UHFFFAOYSA-N 0 0 416.403 2.454 50 0 HEAARN O=C(NCc1nnnn1-c1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000009571066 571268842 /nfs/dbraw/zinc/26/88/42/571268842.db2.gz WJQSTGNKNZVTCK-GFCCVEGCSA-N 0 0 414.828 2.124 50 0 HEAARN CCc1cnc2c(c(=O)n(CC(=O)Nc3cccc4ccccc43)c(=O)n2C)c1OC ZINC000009571516 571268969 /nfs/dbraw/zinc/26/89/69/571268969.db2.gz QDQONLXNYWGYRX-UHFFFAOYSA-N 0 0 418.453 2.458 50 0 HEAARN O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(c2ccc(-n3ccnc3)nn2)CC1 ZINC000070641114 571270770 /nfs/dbraw/zinc/27/07/70/571270770.db2.gz XBDIULQVLVXMOA-UHFFFAOYSA-N 0 0 424.530 2.052 50 0 HEAARN O=C(c1cccc(-n2cnnn2)c1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1 ZINC000070655858 571271776 /nfs/dbraw/zinc/27/17/76/571271776.db2.gz BWDJKGLYYQOCEX-UHFFFAOYSA-N 0 0 412.457 2.082 50 0 HEAARN O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 ZINC000009668787 571278347 /nfs/dbraw/zinc/27/83/47/571278347.db2.gz DGVAOFYFIVYKHV-UHFFFAOYSA-N 0 0 416.478 2.424 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1 ZINC000009668686 571278376 /nfs/dbraw/zinc/27/83/76/571278376.db2.gz YJFXFFRJRTYWJM-UHFFFAOYSA-N 0 0 420.487 2.141 50 0 HEAARN CC(=O)c1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCC(C)CC3)c2)c1 ZINC000009688718 571280248 /nfs/dbraw/zinc/28/02/48/571280248.db2.gz ORRZBTGRSRJZAW-UHFFFAOYSA-N 0 0 404.492 2.145 50 0 HEAARN COc1ccc(-c2cc3c(=O)n(CC(=O)NC[C@@H](C)c4ccccc4)ncn3n2)cc1 ZINC000009727365 571282433 /nfs/dbraw/zinc/28/24/33/571282433.db2.gz HCVOCQHSVMJELU-MRXNPFEDSA-N 0 0 417.469 2.487 50 0 HEAARN O=C(NCc1ccc(F)cc1)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000070933730 571282763 /nfs/dbraw/zinc/28/27/63/571282763.db2.gz YLXOFNYPIOSSGF-UHFFFAOYSA-N 0 0 406.483 2.121 50 0 HEAARN COc1cccc(C(=O)Nc2ccc(-n3nnc(C(=O)NCC(F)(F)F)n3)cc2)c1 ZINC000071004573 571284780 /nfs/dbraw/zinc/28/47/80/571284780.db2.gz HKESETPNZSBLKH-UHFFFAOYSA-N 0 0 420.351 2.215 50 0 HEAARN CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCc1ccc2c(c1)OCCO2 ZINC000009778291 571285006 /nfs/dbraw/zinc/28/50/06/571285006.db2.gz DWBLCZVXTCGICN-SFHVURJKSA-N 0 0 424.544 2.181 50 0 HEAARN Cc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NC2CCCC2)cc1 ZINC000009827574 571286497 /nfs/dbraw/zinc/28/64/97/571286497.db2.gz VBHASAQUJGPJET-UHFFFAOYSA-N 0 0 402.520 2.473 50 0 HEAARN CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc4c(c3)OCO4)n2)cc1 ZINC000009844313 571288064 /nfs/dbraw/zinc/28/80/64/571288064.db2.gz QBJXTDCRSGMDLV-UHFFFAOYSA-N 0 0 407.426 2.468 50 0 HEAARN O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)Nc1ccc(F)cc1F ZINC000009857476 571288546 /nfs/dbraw/zinc/28/85/46/571288546.db2.gz LAQKFEFIUSEVLM-UHFFFAOYSA-N 0 0 414.347 2.092 50 0 HEAARN NS(=O)(=O)c1ccc(CCNC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1 ZINC000009884428 571289376 /nfs/dbraw/zinc/28/93/76/571289376.db2.gz DTNHVPQKNGOKIN-UHFFFAOYSA-N 0 0 400.500 2.145 50 0 HEAARN CC(=O)c1ccc(NC(=O)CN2CCCN(Cc3ccccc3)S2(=O)=O)cc1 ZINC000009940960 571291018 /nfs/dbraw/zinc/29/10/18/571291018.db2.gz SFSPSTLQFZOCRT-UHFFFAOYSA-N 0 0 401.488 2.280 50 0 HEAARN Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C ZINC000009951568 571291563 /nfs/dbraw/zinc/29/15/63/571291563.db2.gz ZGVKVBARMJIZKM-NSHDSACASA-N 0 0 421.504 2.150 50 0 HEAARN C[C@@H]1CCCN(c2nccn3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)nc23)C1 ZINC000071328216 571292557 /nfs/dbraw/zinc/29/25/57/571292557.db2.gz RUWNNJWTHKFAPT-CYBMUJFWSA-N 0 0 400.870 2.419 50 0 HEAARN CCCCc1nnc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccccn3)CC2)s1 ZINC000071328765 571292609 /nfs/dbraw/zinc/29/26/09/571292609.db2.gz IBURXWXNKLNPEJ-CQSZACIVSA-N 0 0 417.539 2.135 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCCOc2ccc(F)cc2)cc1 ZINC000009963613 571293070 /nfs/dbraw/zinc/29/30/70/571293070.db2.gz OSSDQSISKXDLKD-ZDUSSCGKSA-N 0 0 424.450 2.073 50 0 HEAARN Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCCNc1ccc(C)c(Cl)c1 ZINC000010049376 571294463 /nfs/dbraw/zinc/29/44/63/571294463.db2.gz YVZDLOTVPJDVMN-UHFFFAOYSA-N 0 0 400.870 2.448 50 0 HEAARN NC(=O)c1ccsc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC000010187235 571296016 /nfs/dbraw/zinc/29/60/16/571296016.db2.gz XWHFJBDPPLCCCP-VIFPVBQESA-N 0 0 419.937 2.354 50 0 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/nfs/dbraw/zinc/36/75/45/132367545.db2.gz LUWFFWBHZLRVFA-SFHVURJKSA-N 0 0 416.499 2.433 50 0 HEAARN CNC(=O)[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc2O1 ZINC000014246947 132460215 /nfs/dbraw/zinc/46/02/15/132460215.db2.gz JXIWYKDYPGQFKH-HNNXBMFYSA-N 0 0 400.378 2.408 50 0 HEAARN O=C(NC1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000015080661 132461308 /nfs/dbraw/zinc/46/13/08/132461308.db2.gz HHPRBNDSKFQTPD-UHFFFAOYSA-N 0 0 421.563 2.370 50 0 HEAARN CN(C)C(=O)c1ccc2c(c1)N(CC(=O)Nc1nc3ccccc3s1)C(=O)CO2 ZINC000021151910 132472248 /nfs/dbraw/zinc/47/22/48/132472248.db2.gz XMPCAHYBYRSSTN-UHFFFAOYSA-N 0 0 410.455 2.362 50 0 HEAARN CCc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCC2)cc1 ZINC000021869931 132473739 /nfs/dbraw/zinc/47/37/39/132473739.db2.gz GSZRUMDRXCFLNU-OAQYLSRUSA-N 0 0 421.563 2.065 50 0 HEAARN COC(=O)c1ncn2c1C(=O)N(c1ccc(F)cc1)[C@](C)(C(=O)NC1CCCC1)C2 ZINC000021872741 132473784 /nfs/dbraw/zinc/47/37/84/132473784.db2.gz YFZDMMDTKUYUKM-NRFANRHFSA-N 0 0 414.437 2.287 50 0 HEAARN Cc1c(N2CCN(C(=O)C3CCCCC3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1 ZINC000021885914 132473975 /nfs/dbraw/zinc/47/39/75/132473975.db2.gz JAMQQWMIUATNRA-UHFFFAOYSA-N 0 0 410.518 2.074 50 0 HEAARN O=C(Nc1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)nc1)c1ccco1 ZINC000023329388 132480273 /nfs/dbraw/zinc/48/02/73/132480273.db2.gz BMSDNQWRCAJWIU-UHFFFAOYSA-N 0 0 418.500 2.499 50 0 HEAARN CCN1CCN(c2nc(F)c3c(c2F)S(=O)(=O)CCN3Cc2ccccc2)CC1 ZINC000024615929 132484094 /nfs/dbraw/zinc/48/40/94/132484094.db2.gz RGZYBNYVIPCSOT-UHFFFAOYSA-N 0 0 422.501 2.296 50 0 HEAARN O=C(CNC(=O)[C@H]1CCCN(c2cnccn2)C1)Nc1ccccc1Br ZINC000029837194 132496374 /nfs/dbraw/zinc/49/63/74/132496374.db2.gz JLRNCTQTPTUERH-ZDUSSCGKSA-N 0 0 418.295 2.210 50 0 HEAARN NS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000033028557 132500573 /nfs/dbraw/zinc/50/05/73/132500573.db2.gz IHGLAQPUTXNSDJ-UHFFFAOYSA-N 0 0 413.421 2.315 50 0 HEAARN CCn1c(=O)c(N2CCC[C@H](C(=O)NCc3ccccc3OC)C2)nc2cccnc21 ZINC000033259403 132781317 /nfs/dbraw/zinc/78/13/17/132781317.db2.gz ZHKVBBNHGWLHJW-KRWDZBQOSA-N 0 0 421.501 2.353 50 0 HEAARN CN(Cc1ccccc1)C(=O)CN1c2cc(C(=O)N3CCCC3)ccc2OCC1=O ZINC000035376740 132801297 /nfs/dbraw/zinc/80/12/97/132801297.db2.gz JXVZPKZZYWQSHV-UHFFFAOYSA-N 0 0 407.470 2.307 50 0 HEAARN O=C(Cn1nc2c(N3CCSCC3)nc3ccccc3n2c1=O)Nc1ccccc1 ZINC000035425745 132801944 /nfs/dbraw/zinc/80/19/44/132801944.db2.gz STGMVFJYQVPPAB-UHFFFAOYSA-N 0 0 420.498 2.236 50 0 HEAARN CC(C)(CNC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)N1CCOCC1 ZINC000032794858 519253247 /nfs/dbraw/zinc/25/32/47/519253247.db2.gz AJUNCFKKKCRFNT-CQSZACIVSA-N 0 0 424.339 2.029 50 0 HEAARN CC(C)(Oc1ccc(F)cc1)C(=O)NCCS(=O)(=O)N1CCc2ccccc21 ZINC000032915285 519377291 /nfs/dbraw/zinc/37/72/91/519377291.db2.gz SDELTKMFQPPXTC-UHFFFAOYSA-N 0 0 406.479 2.492 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)COc2coc(CN3CCSCC3)cc2=O)cc1 ZINC000040288254 519722826 /nfs/dbraw/zinc/72/28/26/519722826.db2.gz GOSJYWJPRCZZQM-UHFFFAOYSA-N 0 0 417.487 2.165 50 0 HEAARN CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCc1ccnc(N2CCCC2)c1 ZINC000032905534 519799468 /nfs/dbraw/zinc/79/94/68/519799468.db2.gz MXMKPQCAWOAERZ-GOSISDBHSA-N 0 0 422.576 2.363 50 0 HEAARN CCCNC(=O)CCCCCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000032906324 519870848 /nfs/dbraw/zinc/87/08/48/519870848.db2.gz HNYSZVUHHGXCEY-UHFFFAOYSA-N 0 0 417.959 2.407 50 0 HEAARN CCOC(=O)C1C(CN2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560262 520512161 /nfs/dbraw/zinc/51/21/61/520512161.db2.gz PWNYMBNXZUOWBN-LJQANCHMSA-N 0 0 415.490 2.005 50 0 HEAARN CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc3[nH]c4ccccc4n32)CC1 ZINC000032911137 520564806 /nfs/dbraw/zinc/56/48/06/520564806.db2.gz MKQYGUKBZIEALK-GFCCVEGCSA-N 0 0 401.492 2.493 50 0 HEAARN CCOC(=O)C1CCN(C(=O)c2nn(C)c3c2Cc2cc(OC)c(OC)cc2-3)CC1 ZINC000032101955 520573699 /nfs/dbraw/zinc/57/36/99/520573699.db2.gz DWFSWDMQBIOBRH-UHFFFAOYSA-N 0 0 413.474 2.424 50 0 HEAARN CCOc1ccc(-c2nc3cc(=O)[nH]n3c(SCC(=O)NC(C)(C)C)n2)cc1 ZINC000021911379 520821534 /nfs/dbraw/zinc/82/15/34/520821534.db2.gz ZOTYOUNKJGPVBW-UHFFFAOYSA-N 0 0 401.492 2.490 50 0 HEAARN CCN(CC)c1nc2ncn(CC(=O)Nc3ccc4c(c3)OCCO4)c(=O)c2s1 ZINC000045970288 520931406 /nfs/dbraw/zinc/93/14/06/520931406.db2.gz RSXUNBGNJAKUCQ-UHFFFAOYSA-N 0 0 415.475 2.109 50 0 HEAARN CCOC(=O)N1CCN(C(=O)CCCCCn2cnc3ccccc3c2=O)CC1 ZINC000032095209 520943174 /nfs/dbraw/zinc/94/31/74/520943174.db2.gz WGDCVSCECBWQJI-UHFFFAOYSA-N 0 0 400.479 2.258 50 0 HEAARN CCOC(=O)[C@H]1CSCCN1C(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O ZINC000032902931 521317520 /nfs/dbraw/zinc/31/75/20/521317520.db2.gz UZJZOQRZGAHCLK-OAHLLOKOSA-N 0 0 421.906 2.315 50 0 HEAARN CCCn1c(N)c(C(=O)CSc2nc(-c3ccc(F)cc3)c[nH]2)c(=O)[nH]c1=O ZINC000012520567 521632052 /nfs/dbraw/zinc/63/20/52/521632052.db2.gz XUQZSCOVNSTPED-UHFFFAOYSA-N 0 0 403.439 2.033 50 0 HEAARN CCCn1c2ccc(S(N)(=O)=O)cc2n(CC(=O)Nc2ccc(C)c(C)c2)c1=O ZINC000032776994 521637520 /nfs/dbraw/zinc/63/75/20/521637520.db2.gz UBQLKDDGBNNWNL-UHFFFAOYSA-N 0 0 416.503 2.116 50 0 HEAARN CCCn1nc(C(=O)NC[C@H](c2ccccc2Cl)N2CCOCC2)ccc1=O ZINC000032816800 521664629 /nfs/dbraw/zinc/66/46/29/521664629.db2.gz GJNXKLBGXFVXSW-GOSISDBHSA-N 0 0 404.898 2.110 50 0 HEAARN CCOCCCNC(=O)C1CCN(C(=O)NCCn2c(C)nc3ccccc32)CC1 ZINC000045101321 521710299 /nfs/dbraw/zinc/71/02/99/521710299.db2.gz IEXIFIPLQKAVQQ-UHFFFAOYSA-N 0 0 415.538 2.309 50 0 HEAARN CCNC(=O)CN(CC)S(=O)(=O)c1cc(Cl)cc(Br)c1OC ZINC000032909122 521736817 /nfs/dbraw/zinc/73/68/17/521736817.db2.gz OCBMREWRQXUFQU-UHFFFAOYSA-N 0 0 413.721 2.258 50 0 HEAARN CCNC(=O)CN1C(=O)COc2ccc(C(=O)COc3cc(C)ccc3F)cc21 ZINC000040410987 521737135 /nfs/dbraw/zinc/73/71/35/521737135.db2.gz UNEBAPKBTLXYCZ-UHFFFAOYSA-N 0 0 400.406 2.257 50 0 HEAARN COc1c2c(c(NC(=O)CCc3c(C)nn(C)c3C)c3c1CN(C)CC3)OCO2 ZINC000032123858 521886012 /nfs/dbraw/zinc/88/60/12/521886012.db2.gz RQTQGFJWECHGBP-UHFFFAOYSA-N 0 0 400.479 2.333 50 0 biogenic HEAARN CC[C@H](C)[C@H](C(=O)OCc1cc(=O)n2ccccc2n1)N1C(=O)c2ccccc2C1=O ZINC000032747355 521907732 /nfs/dbraw/zinc/90/77/32/521907732.db2.gz NOHGXIFXGIZXRP-VBKZILBWSA-N 0 0 419.437 2.449 50 0 HEAARN C[NH+](C)Cc1ccccc1-c1cc(C(=O)[O-])cc(S(=O)(=O)N2CCOCC2)c1 ZINC000072143692 521930401 /nfs/dbraw/zinc/93/04/01/521930401.db2.gz MEOGGJRWUOYGKI-UHFFFAOYSA-N 0 0 404.488 2.134 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cc(-c3ccccc3)no2)cc1 ZINC000032927482 521988338 /nfs/dbraw/zinc/98/83/38/521988338.db2.gz HBLBSYZRISXQPH-UHFFFAOYSA-N 0 0 421.500 2.070 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2Cn1nnc(-c2ccc(F)cc2)n1 ZINC000032803788 521991006 /nfs/dbraw/zinc/99/10/06/521991006.db2.gz ZJWJXSQPDRLNSX-UHFFFAOYSA-N 0 0 416.482 2.140 50 0 HEAARN CN(C)c1ccc(N2CCN(C(=O)c3ccc(Oc4ncccn4)cc3)CC2)nn1 ZINC000072436970 522220973 /nfs/dbraw/zinc/22/09/73/522220973.db2.gz DNZZLIWAQKQBRY-UHFFFAOYSA-N 0 0 405.462 2.087 50 0 HEAARN COc1ccc(-c2cc3ccc(OCC(=O)N4CCC[C@H]4C(N)=O)cc3oc2=O)cc1 ZINC000032124321 523119865 /nfs/dbraw/zinc/11/98/65/523119865.db2.gz SHJPPJSBOPMFIK-IBGZPJMESA-N 0 0 422.437 2.324 50 0 biogenic HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(Cn4cncn4)cc3)n2)cc1 ZINC000072402544 523128966 /nfs/dbraw/zinc/12/89/66/523128966.db2.gz ZZXHBBTVVVSDNJ-UHFFFAOYSA-N 0 0 416.441 2.197 50 0 HEAARN CCn1c2ccccc2n(CC(=O)NC2CCN(C(=O)c3ccoc3C)CC2)c1=O ZINC000053918698 523280688 /nfs/dbraw/zinc/28/06/88/523280688.db2.gz JGEOLHFFASLICH-UHFFFAOYSA-N 0 0 410.474 2.145 50 0 HEAARN CCn1ncc(NC(=O)c2cc(-c3cnn(C)c3)nc3onc(C)c32)c1C(=O)N(C)C ZINC000036619446 523691313 /nfs/dbraw/zinc/69/13/13/523691313.db2.gz HVJUNNPNNDYRIC-UHFFFAOYSA-N 0 0 422.449 2.102 50 0 HEAARN CN1C(=O)N(CC(=O)NCc2ccccc2Cn2cccn2)C(=O)C12CCCCC2 ZINC000032845873 523715043 /nfs/dbraw/zinc/71/50/43/523715043.db2.gz ZTTXTSBMRUFEPA-UHFFFAOYSA-N 0 0 409.490 2.145 50 0 HEAARN COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(CCNS(C)(=O)=O)cc2)cc1 ZINC000032841063 523776794 /nfs/dbraw/zinc/77/67/94/523776794.db2.gz YJJSDMYLGDQOCS-CQSZACIVSA-N 0 0 405.472 2.215 50 0 HEAARN COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000032916328 523786277 /nfs/dbraw/zinc/78/62/77/523786277.db2.gz KAURHAOEXALGTQ-QRFRQXIXSA-N 0 0 403.498 2.280 50 0 HEAARN COc1ccc(C)cc1NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C ZINC000032946685 523826558 /nfs/dbraw/zinc/82/65/58/523826558.db2.gz FJEBRUVREGFTQT-UHFFFAOYSA-N 0 0 420.516 2.269 50 0 HEAARN COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C)CC1 ZINC000020600726 523854282 /nfs/dbraw/zinc/85/42/82/523854282.db2.gz BILWNOVUVDDJAY-UHFFFAOYSA-N 0 0 424.480 2.181 50 0 HEAARN CN(C(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000040477991 523858370 /nfs/dbraw/zinc/85/83/70/523858370.db2.gz DKLZSCYJEYCIEG-UHFFFAOYSA-N 0 0 408.849 2.353 50 0 HEAARN CCc1ccc(C(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 ZINC000032795508 523893158 /nfs/dbraw/zinc/89/31/58/523893158.db2.gz XDTKCWZURQTZLV-UHFFFAOYSA-N 0 0 406.479 2.339 50 0 HEAARN COc1ccc(CCNC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1OC ZINC000032089753 523954187 /nfs/dbraw/zinc/95/41/87/523954187.db2.gz CUTOFAYVTCYXAD-UHFFFAOYSA-N 0 0 417.483 2.176 50 0 HEAARN COc1ccc(CCNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1OC ZINC000020574713 523975983 /nfs/dbraw/zinc/97/59/83/523975983.db2.gz DMGPMJJLFXTBHT-UHFFFAOYSA-N 0 0 421.500 2.037 50 0 HEAARN C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CC(OCCCc3ccccc3)C1)C2=O ZINC000072312719 524180024 /nfs/dbraw/zinc/18/00/24/524180024.db2.gz KKZJBOJTMSUGNJ-HXOBKFHXSA-N 0 0 413.518 2.347 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)NCCC(=O)Nc3nc(C)c(C)s3)CC2=O)cc1 ZINC000032091532 524447484 /nfs/dbraw/zinc/44/74/84/524447484.db2.gz SWGGWIUNAVGXLF-CQSZACIVSA-N 0 0 416.503 2.266 50 0 HEAARN COc1ccccc1CN1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 ZINC000019852690 524452363 /nfs/dbraw/zinc/45/23/63/524452363.db2.gz YHYLIMOFTILKCM-UHFFFAOYSA-N 0 0 403.504 2.160 50 0 HEAARN COc1ccccc1NC(=O)Cn1cnc2nc(N3CCSCC3)sc2c1=O ZINC000045970698 524607070 /nfs/dbraw/zinc/60/70/70/524607070.db2.gz JSHQBEPSMDORAQ-UHFFFAOYSA-N 0 0 417.516 2.054 50 0 HEAARN COc1ccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2N)cc1OC ZINC000020574991 524661710 /nfs/dbraw/zinc/66/17/10/524661710.db2.gz FXIFHVCHKOJMIT-UHFFFAOYSA-N 0 0 424.461 2.385 50 0 HEAARN COc1ccccc1[C@H](NC(=O)c1ccc(N2CCOCC2)nc1)c1nccn1C ZINC000032882265 524797435 /nfs/dbraw/zinc/79/74/35/524797435.db2.gz BOLMSEZNTCKNLG-FQEVSTJZSA-N 0 0 407.474 2.180 50 0 HEAARN C[C@H](NC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21)c1ccc(OC(F)(F)F)cc1 ZINC000032828338 524994528 /nfs/dbraw/zinc/99/45/28/524994528.db2.gz MIEVDCMICNABDA-NSHDSACASA-N 0 0 407.348 2.466 50 0 HEAARN COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)NCc1ccccc1F ZINC000032770295 525053799 /nfs/dbraw/zinc/05/37/99/525053799.db2.gz XPMXZBTZELRBGT-UHFFFAOYSA-N 0 0 407.467 2.003 50 0 HEAARN C[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2 ZINC000032970551 525120555 /nfs/dbraw/zinc/12/05/55/525120555.db2.gz MNYYPXAMMSFIFW-SJLPKXTDSA-N 0 0 411.506 2.252 50 0 HEAARN CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cccc(F)c1 ZINC000000983131 525147389 /nfs/dbraw/zinc/14/73/89/525147389.db2.gz DWZAUIFXEKJKBD-UHFFFAOYSA-N 0 0 409.458 2.080 50 0 HEAARN C[C@](O)(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCO2 ZINC000077184631 525179434 /nfs/dbraw/zinc/17/94/34/525179434.db2.gz MCLHQTNHXULMTD-INIZCTEOSA-N 0 0 419.377 2.500 50 0 HEAARN Cc1ccccc1Cn1nnc2c1ncn(CC(=O)Nc1cc(F)ccc1F)c2=O ZINC000040477215 525211927 /nfs/dbraw/zinc/21/19/27/525211927.db2.gz JQDPZYSKRCMRNI-UHFFFAOYSA-N 0 0 410.384 2.262 50 0 HEAARN COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c(OC)c1 ZINC000040266262 525402403 /nfs/dbraw/zinc/40/24/03/525402403.db2.gz NIXQIDMMRGVNSS-CQSZACIVSA-N 0 0 405.418 2.110 50 0 HEAARN COc1ccc([C@H]2CCCN2C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)cc1OC ZINC000032770907 525408750 /nfs/dbraw/zinc/40/87/50/525408750.db2.gz DVRWLGULAIHOLW-MOPGFXCFSA-N 0 0 422.485 2.488 50 0 HEAARN Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CC=C(c3ccc(O)cc3)CC2)c1C ZINC000032851117 525429981 /nfs/dbraw/zinc/42/99/81/525429981.db2.gz JVRJOSSOVWIXCA-UHFFFAOYSA-N 0 0 415.515 2.384 50 0 HEAARN C[C@@H]1Cc2cc(C(=O)N(C)C[C@H]3COc4ccccc4O3)ccc2N1S(C)(=O)=O ZINC000032739244 525518881 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NS(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1 ZINC000000670456 557048457 /nfs/dbraw/zinc/04/84/57/557048457.db2.gz WGXSNYGAGUPIKK-UHFFFAOYSA-N 0 0 402.213 2.191 50 0 HEAARN COc1ccc(Cc2nnc(NC(=O)CN3C(=O)c4ccccc4C3=O)s2)cc1 ZINC000000789974 557081247 /nfs/dbraw/zinc/08/12/47/557081247.db2.gz GVYICJZCHNPMMH-UHFFFAOYSA-N 0 0 408.439 2.372 50 0 HEAARN O=C(Nc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 ZINC000000790047 557081276 /nfs/dbraw/zinc/08/12/76/557081276.db2.gz AHMGXZCURLDUFG-OAHLLOKOSA-N 0 0 404.444 2.125 50 0 HEAARN COc1ccc(-n2ncc3c2ncnc3NCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000000792116 557081692 /nfs/dbraw/zinc/08/16/92/557081692.db2.gz RSUAKYXYBCBILI-UHFFFAOYSA-N 0 0 424.486 2.126 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCOCC1 ZINC000000792466 557081912 /nfs/dbraw/zinc/08/19/12/557081912.db2.gz BEPYVSCXBGHZQC-UHFFFAOYSA-N 0 0 407.319 2.253 50 0 HEAARN CC(=O)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1 ZINC000000815567 557089853 /nfs/dbraw/zinc/08/98/53/557089853.db2.gz 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COC(=O)c1ccc(Cn2c(=O)c3nc[nH]c3n(-c3cccc(SC)c3)c2=O)cc1 ZINC000001040194 557152913 /nfs/dbraw/zinc/15/29/13/557152913.db2.gz SXTYQXJFXWEVFX-UHFFFAOYSA-N 0 0 422.466 2.432 50 0 HEAARN COc1cc(OC)c(C2=NO[C@@H](C(=O)N3CCC4(CC3)OCCO4)C2)cc1Cl ZINC000001059580 557163001 /nfs/dbraw/zinc/16/30/01/557163001.db2.gz LHBRRFVVNQXWTE-QGZVFWFLSA-N 0 0 410.854 2.216 50 0 HEAARN CCOC(=O)C1=C(CSc2nccn2C)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000001068054 557167248 /nfs/dbraw/zinc/16/72/48/557167248.db2.gz VCYIRDGPLDVARI-INIZCTEOSA-N 0 0 416.459 2.112 50 0 HEAARN COc1cc(NC(=O)Cn2c3ccccc3nc2-c2nonc2N)cc(OC)c1OC ZINC000001071638 557169722 /nfs/dbraw/zinc/16/97/22/557169722.db2.gz ILVNNMOVPPCHLU-UHFFFAOYSA-N 0 0 424.417 2.333 50 0 HEAARN COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC ZINC000001075033 557172644 /nfs/dbraw/zinc/17/26/44/557172644.db2.gz PYIWKBFJRKOJHK-UHFFFAOYSA-N 0 0 418.515 2.467 50 0 HEAARN CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@@H]1c1ccccc1F ZINC000001076557 557173477 /nfs/dbraw/zinc/17/34/77/557173477.db2.gz FRMNXVSGJIZARK-JOYOIKCWSA-N 0 0 406.435 2.005 50 0 HEAARN Cc1nn2c(=O)/c(=C/c3ccc(-c4cccc(Br)c4)o3)sc2nc1=O ZINC000001125840 557195290 /nfs/dbraw/zinc/19/52/90/557195290.db2.gz MRLIWNSZILAAEG-ZSOIEALJSA-N 0 0 416.256 2.390 50 0 HEAARN COc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(C)(=O)=O)c(OC)c1 ZINC000001171476 557224315 /nfs/dbraw/zinc/22/43/15/557224315.db2.gz MHJAWBOJZYCUHT-UHFFFAOYSA-N 0 0 408.476 2.426 50 0 HEAARN COC(=O)c1ccc(C2C(C(=O)OC)=CN(C[C@H]3CCCO3)C=C2C(=O)OC)cc1 ZINC000001184468 557232932 /nfs/dbraw/zinc/23/29/32/557232932.db2.gz TZMSAANHEKQYTD-MRXNPFEDSA-N 0 0 415.442 2.165 50 0 HEAARN CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1C(=O)c2ccccc2C1=O ZINC000001774478 557286561 /nfs/dbraw/zinc/28/65/61/557286561.db2.gz IIVPHGVIIHSJNR-LJQANCHMSA-N 0 0 419.437 2.055 50 0 biogenic HEAARN NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3sc4ccccc4n23)cc1 ZINC000002060251 557303789 /nfs/dbraw/zinc/30/37/89/557303789.db2.gz MVWAEAYLWOUWMG-UHFFFAOYSA-N 0 0 419.513 2.322 50 0 HEAARN O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1cccc2ccccc21 ZINC000002079614 557308961 /nfs/dbraw/zinc/30/89/61/557308961.db2.gz LEJWKZUNHDYQOF-UHFFFAOYSA-N 0 0 404.422 2.112 50 0 HEAARN CC(C)(CNS(=O)(=O)c1ccc(F)cc1)CNS(=O)(=O)c1ccc(F)cc1 ZINC000002086287 557311464 /nfs/dbraw/zinc/31/14/64/557311464.db2.gz QCKIYPRBCRVSCW-UHFFFAOYSA-N 0 0 418.487 2.248 50 0 HEAARN CCOC(=O)C1=C(c2ccccc2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(O)cc1 ZINC000002701587 557369047 /nfs/dbraw/zinc/36/90/47/557369047.db2.gz RGFKIVFDUGMENI-HNNXBMFYSA-N 0 0 405.410 2.301 50 0 HEAARN COCCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccccc2C)c1=O ZINC000034692783 557373070 /nfs/dbraw/zinc/37/30/70/557373070.db2.gz XXPNFLKHACXWTA-UHFFFAOYSA-N 0 0 408.433 2.491 50 0 HEAARN CCOC(=O)Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1 ZINC000034693648 557376319 /nfs/dbraw/zinc/37/63/19/557376319.db2.gz XULMKRSABSKFAI-UHFFFAOYSA-N 0 0 422.416 2.099 50 0 HEAARN CCOc1cc(/C=C2\NC(=S)N(C)C2=O)cc(I)c1OC ZINC000002840075 557400384 /nfs/dbraw/zinc/40/03/84/557400384.db2.gz UBPMXSNLZDQROF-POHAHGRESA-N 0 0 418.256 2.386 50 0 HEAARN CCOc1ccccc1N(CC(=O)NCCOC)S(=O)(=O)c1ccc(C)cc1 ZINC000002959307 557431102 /nfs/dbraw/zinc/43/11/02/557431102.db2.gz UKXWFQKMKIETFM-UHFFFAOYSA-N 0 0 406.504 2.352 50 0 HEAARN CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000003021345 557442166 /nfs/dbraw/zinc/44/21/66/557442166.db2.gz AWWBSPIEQNJWTO-UHFFFAOYSA-N 0 0 408.451 2.498 50 0 HEAARN COCCNS(=O)(=O)[C@@H]1CON(C)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000034738941 557449660 /nfs/dbraw/zinc/44/96/60/557449660.db2.gz FWDXWRXBXYLUAF-UXHICEINSA-N 0 0 406.504 2.118 50 0 HEAARN CCNC(=O)N1CCc2nc(N3CCN(C)CC3)nc(Oc3ccccc3F)c2C1 ZINC000034757482 557459167 /nfs/dbraw/zinc/45/91/67/557459167.db2.gz XTKGVHPJVFNGMM-UHFFFAOYSA-N 0 0 414.485 2.247 50 0 HEAARN CCNC(=O)N1CCc2nc(N3CCN(C)CC3)nc(Oc3cccc(C)c3)c2C1 ZINC000034757396 557459245 /nfs/dbraw/zinc/45/92/45/557459245.db2.gz PMHXQSRDMQUHNP-UHFFFAOYSA-N 0 0 410.522 2.417 50 0 HEAARN O=C(NCCOc1ccccc1)c1cc2n(n1)CCN(Cc1ccc(F)cc1)C2=O ZINC000034830722 557466227 /nfs/dbraw/zinc/46/62/27/557466227.db2.gz IENLAZHEMXHGQT-UHFFFAOYSA-N 0 0 408.433 2.487 50 0 HEAARN CC(C)N1CCN(C(=O)c2n[nH]c3c2CN(C(=O)C=Cc2ccccc2)CC3)CC1 ZINC000034790018 557469788 /nfs/dbraw/zinc/46/97/88/557469788.db2.gz PJCWWYHUQOMUKH-CMDGGOBGSA-N 0 0 407.518 2.174 50 0 HEAARN O=C(CN1CCN(C(=O)c2ccncc2)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000034889450 557479813 /nfs/dbraw/zinc/47/98/13/557479813.db2.gz SGTYUMARGLABEB-UHFFFAOYSA-N 0 0 408.380 2.377 50 0 HEAARN COc1ccc(N(C)C(=O)CCS(=O)(=O)c2cccc3nonc32)c(OC)c1 ZINC000003665172 557497377 /nfs/dbraw/zinc/49/73/77/557497377.db2.gz FEVPVRSNVXVJME-UHFFFAOYSA-N 0 0 405.432 2.067 50 0 HEAARN Cc1nnc(NC(=O)CSCCSCC(=O)Nc2nnc(C)s2)s1 ZINC000003666668 557497868 /nfs/dbraw/zinc/49/78/68/557497868.db2.gz MRCRJEASUVZVBW-UHFFFAOYSA-N 0 0 404.568 2.050 50 0 HEAARN CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)n1 ZINC000003833413 557499235 /nfs/dbraw/zinc/49/92/35/557499235.db2.gz LJSGQXCYNRMPEH-UHFFFAOYSA-N 0 0 404.473 2.216 50 0 HEAARN CNC(=O)CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1 ZINC000035286780 557499273 /nfs/dbraw/zinc/49/92/73/557499273.db2.gz AHEBYCUIEHBCJM-UHFFFAOYSA-N 0 0 423.542 2.164 50 0 HEAARN CCOc1ccc(-c2noc(N3CCC(C(=O)N4CCOCC4)CC3)n2)cc1OC ZINC000035375194 557531268 /nfs/dbraw/zinc/53/12/68/557531268.db2.gz NQUJKFFYTAZGTF-UHFFFAOYSA-N 0 0 416.478 2.219 50 0 HEAARN Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)Cc2cn3ccsc3n2)CC1 ZINC000035388578 557539297 /nfs/dbraw/zinc/53/92/97/557539297.db2.gz SDQCVACMSOVGGB-UHFFFAOYSA-N 0 0 411.531 2.338 50 0 HEAARN CN(C)C(=O)Oc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1C1CC1 ZINC000004334290 557542990 /nfs/dbraw/zinc/54/29/90/557542990.db2.gz UOFNUJNHPKCMRG-UHFFFAOYSA-N 0 0 404.448 2.420 50 0 HEAARN CCOC(=O)[C@H]1CS[C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)N1 ZINC000004377834 557548907 /nfs/dbraw/zinc/54/89/07/557548907.db2.gz WLIWLLUJPSFLBR-NEPJUHHUSA-N 0 0 406.382 2.077 50 0 HEAARN Cn1c2ccc(NC(=O)CSc3nnc(-c4ccccc4)n3C)cc2n(C)c1=O ZINC000004385323 557549644 /nfs/dbraw/zinc/54/96/44/557549644.db2.gz SNECVNIJCSEACC-UHFFFAOYSA-N 0 0 408.487 2.403 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000004475006 557557304 /nfs/dbraw/zinc/55/73/04/557557304.db2.gz QYPIZTSXXHCZMD-XYSGSMRZSA-N 0 0 405.479 2.193 50 0 HEAARN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1OC ZINC000004510421 557561663 /nfs/dbraw/zinc/56/16/63/557561663.db2.gz HSJKDVSRPZVFCZ-MRXNPFEDSA-N 0 0 420.487 2.413 50 0 HEAARN COC(=O)c1ccc(NC(=S)NC(=O)c2c(Br)c(C)nn2C)cc1 ZINC000004619384 557573342 /nfs/dbraw/zinc/57/33/42/557573342.db2.gz LRBSPBIYNBQMKQ-UHFFFAOYSA-N 0 0 411.281 2.404 50 0 HEAARN O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000004732072 557588495 /nfs/dbraw/zinc/58/84/95/557588495.db2.gz SHXOUOMEAURPEY-OAHLLOKOSA-N 0 0 411.433 2.290 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=S)Nc2cc(C(=O)OC)ccc2C(=O)OC)C1 ZINC000004741260 557590694 /nfs/dbraw/zinc/59/06/94/557590694.db2.gz SFPHAMCVJFOBCA-CYBMUJFWSA-N 0 0 408.476 2.232 50 0 HEAARN COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1 ZINC000004813587 557601026 /nfs/dbraw/zinc/60/10/26/557601026.db2.gz SLVUGLVGRJTAIG-UHFFFAOYSA-N 0 0 405.476 2.033 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)c1 ZINC000004813741 557601030 /nfs/dbraw/zinc/60/10/30/557601030.db2.gz HRYCHMZTPIXYRP-KRWDZBQOSA-N 0 0 418.515 2.421 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3)C2)c1 ZINC000004813743 557601099 /nfs/dbraw/zinc/60/10/99/557601099.db2.gz HRYCHMZTPIXYRP-QGZVFWFLSA-N 0 0 418.515 2.421 50 0 HEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000004856377 557607049 /nfs/dbraw/zinc/60/70/49/557607049.db2.gz FBLPRYIXKYGPKN-GTVARFKMSA-N 0 0 406.463 2.114 50 0 HEAARN CCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)cc1 ZINC000004998706 557623174 /nfs/dbraw/zinc/62/31/74/557623174.db2.gz SVFVRHXJOSRGFW-OAHLLOKOSA-N 0 0 401.488 2.285 50 0 HEAARN CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O ZINC000005050539 557630321 /nfs/dbraw/zinc/63/03/21/557630321.db2.gz QMUYWMFIIFOVSC-UHFFFAOYSA-N 0 0 418.471 2.471 50 0 HEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000005614407 557665299 /nfs/dbraw/zinc/66/52/99/557665299.db2.gz IOXCXOVVPVXJQC-GANRHZMWSA-N 0 0 410.451 2.010 50 0 HEAARN CNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1 ZINC000006035276 557684817 /nfs/dbraw/zinc/68/48/17/557684817.db2.gz QZURXAXMTBHPMY-ZDUSSCGKSA-N 0 0 409.899 2.325 50 0 HEAARN C[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1 ZINC000006166490 557692482 /nfs/dbraw/zinc/69/24/82/557692482.db2.gz PRIIVAISYNFNNH-QGZVFWFLSA-N 0 0 409.534 2.441 50 0 HEAARN O=S(=O)(c1cccc(C2N=NC(=S)N2c2ccc(F)cc2)c1)N1CCOCC1 ZINC000006189215 557693389 /nfs/dbraw/zinc/69/33/89/557693389.db2.gz ZVGWXDYLLFRYTH-UHFFFAOYSA-N 0 0 420.491 2.383 50 0 HEAARN CCOC(=O)CNC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(C)cc1 ZINC000006206140 557694242 /nfs/dbraw/zinc/69/42/42/557694242.db2.gz GGLMUDFBABMSSU-UHFFFAOYSA-N 0 0 411.487 2.409 50 0 HEAARN COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@@H](C)N1CCC2(CC1)OCCO2 ZINC000002395305 557705965 /nfs/dbraw/zinc/70/59/65/557705965.db2.gz LXLVCOFSXIDKLU-CYBMUJFWSA-N 0 0 417.462 2.129 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccncc3)C2)cc1 ZINC000006704790 557716566 /nfs/dbraw/zinc/71/65/66/557716566.db2.gz GSWBVXDZFRBVLH-QGZVFWFLSA-N 0 0 403.504 2.197 50 0 HEAARN O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000002623768 557735220 /nfs/dbraw/zinc/73/52/20/557735220.db2.gz UTPDANCIYPHPDL-UHFFFAOYSA-N 0 0 420.498 2.326 50 0 HEAARN CCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000007262445 557738224 /nfs/dbraw/zinc/73/82/24/557738224.db2.gz IVBWIOHELKNRRZ-MRXNPFEDSA-N 0 0 419.547 2.143 50 0 HEAARN Cc1ccc(C(=O)[C@@H](NC(=O)c2ccco2)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000002696642 557741528 /nfs/dbraw/zinc/74/15/28/557741528.db2.gz YEPOYCLYGXTVSI-LJQANCHMSA-N 0 0 413.455 2.286 50 0 HEAARN COCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OC[C@H]2CCCO2)cc1 ZINC000007498629 557743796 /nfs/dbraw/zinc/74/37/96/557743796.db2.gz GPGDTXGVJYBQHK-MRXNPFEDSA-N 0 0 410.492 2.027 50 0 HEAARN Cn1cc(CNC(=O)c2c(NC(=O)c3cc(Br)cs3)cnn2C)cn1 ZINC000002730598 557754050 /nfs/dbraw/zinc/75/40/50/557754050.db2.gz KNBMPMGVYGJFLI-UHFFFAOYSA-N 0 0 423.296 2.160 50 0 HEAARN NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000007683592 557755535 /nfs/dbraw/zinc/75/55/35/557755535.db2.gz YXKMLPCSQLJPKP-INIZCTEOSA-N 0 0 407.879 2.231 50 0 HEAARN NC(=O)c1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000007683596 557755569 /nfs/dbraw/zinc/75/55/69/557755569.db2.gz YXKMLPCSQLJPKP-MRXNPFEDSA-N 0 0 407.879 2.231 50 0 HEAARN CCOC(=O)c1c2c(sc1NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)CCC2 ZINC000002800285 557762598 /nfs/dbraw/zinc/76/25/98/557762598.db2.gz BDWNLSVBBDAEPO-NSHDSACASA-N 0 0 400.522 2.024 50 0 HEAARN CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)C1 ZINC000002808017 557767028 /nfs/dbraw/zinc/76/70/28/557767028.db2.gz MGBPRJLFNDXPFV-CYBMUJFWSA-N 0 0 414.890 2.334 50 0 HEAARN CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)C1 ZINC000002806924 557767059 /nfs/dbraw/zinc/76/70/59/557767059.db2.gz IOGRQSGCQALLBN-CYBMUJFWSA-N 0 0 414.890 2.334 50 0 HEAARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n2C)cc1OC ZINC000002917072 557769890 /nfs/dbraw/zinc/76/98/90/557769890.db2.gz VWBIBRDAWLBXGQ-UHFFFAOYSA-N 0 0 406.442 2.176 50 0 HEAARN Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)c1 ZINC000008038646 557770900 /nfs/dbraw/zinc/77/09/00/557770900.db2.gz MNOSNRCIZUVVNY-SFHVURJKSA-N 0 0 423.469 2.287 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000008443739 557790007 /nfs/dbraw/zinc/79/00/07/557790007.db2.gz WSBBGDJXMGENCV-GTENMVSRSA-N 0 0 424.478 2.400 50 0 HEAARN CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 ZINC000008562841 557795256 /nfs/dbraw/zinc/79/52/56/557795256.db2.gz NTCQQEKWKMSZNH-JXFKEZNVSA-N 0 0 410.470 2.401 50 0 HEAARN Cc1ccccc1-n1ncc2c1c(=O)n(CC(=O)N1C[C@@H](C)O[C@H](C)C1)nc2C1CC1 ZINC000022768132 557813634 /nfs/dbraw/zinc/81/36/34/557813634.db2.gz AMAGVWAQEQUVEW-HZPDHXFCSA-N 0 0 421.501 2.404 50 0 HEAARN O=c1cc(CN2CCN(Cc3nc(-c4ccsc4)no3)CC2)nc2sccn21 ZINC000022788136 557820564 /nfs/dbraw/zinc/82/05/64/557820564.db2.gz HBTXYPUWIHGOTA-UHFFFAOYSA-N 0 0 414.516 2.185 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000036372385 557824704 /nfs/dbraw/zinc/82/47/04/557824704.db2.gz LRJOMUJRLNCICJ-YUSFRPNYSA-N 0 0 402.487 2.128 50 0 biogenic HEAARN CS(=O)(=O)Nc1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2ccccc2F)C1 ZINC000009260400 557833232 /nfs/dbraw/zinc/83/32/32/557833232.db2.gz AZIUKMGVSFHYDN-KRWDZBQOSA-N 0 0 411.480 2.308 50 0 HEAARN COCCNC(=O)[C@H]1CN(C(=O)C2CCCC2)C[C@H]1c1cc(OC)ccc1OC ZINC000097637771 557838375 /nfs/dbraw/zinc/83/83/75/557838375.db2.gz FJONUEYXUSLYPH-OALUTQOASA-N 0 0 404.507 2.199 50 0 HEAARN Cc1c(C)n(-c2cccc(Cl)c2C)c2nc3c(c(=O)n(CCCO)c(=O)n3C)n12 ZINC000009446215 557843456 /nfs/dbraw/zinc/84/34/56/557843456.db2.gz OVHLBJXKXFHDNZ-UHFFFAOYSA-N 0 0 415.881 2.100 50 0 HEAARN O=C1CCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc3c2N1CC3 ZINC000022908348 557857626 /nfs/dbraw/zinc/85/76/26/557857626.db2.gz UZSLHUZPZXRXPB-UHFFFAOYSA-N 0 0 411.527 2.028 50 0 HEAARN CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C(=O)CCN2CCOCC2)C1 ZINC000019743770 558264544 /nfs/dbraw/zinc/26/45/44/558264544.db2.gz WPQXVPQGEFVNAK-QHCPKHFHSA-N 0 0 418.534 2.132 50 0 HEAARN O=C(CC1CCCC1)NCCc1nnc(SC[C@H](O)CO)n1-c1ccc(F)cc1 ZINC000011791384 558277457 /nfs/dbraw/zinc/27/74/57/558277457.db2.gz BVRQEJYWRXICIM-QGZVFWFLSA-N 0 0 422.526 2.091 50 0 HEAARN COc1ccccc1CC(=O)N1CCC(n2nccc2NC(=O)[C@H]2CCOC2)CC1 ZINC000011817867 558281278 /nfs/dbraw/zinc/28/12/78/558281278.db2.gz AMOPXTQGYVLWJL-KRWDZBQOSA-N 0 0 412.490 2.273 50 0 HEAARN CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 ZINC000019799557 558285076 /nfs/dbraw/zinc/28/50/76/558285076.db2.gz LAHBFCZJZAFQIJ-UHFFFAOYSA-N 0 0 403.508 2.064 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1C ZINC000019799195 558285114 /nfs/dbraw/zinc/28/51/14/558285114.db2.gz DZGBXIGGDFCFTA-UHFFFAOYSA-N 0 0 411.915 2.040 50 0 HEAARN CCOC(=O)c1csc(CCNC(=O)c2cn(Cc3ccc(F)cc3)nn2)n1 ZINC000011843740 558288518 /nfs/dbraw/zinc/28/85/18/558288518.db2.gz SAYOIXMZQPFIBC-UHFFFAOYSA-N 0 0 403.439 2.071 50 0 HEAARN COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2ccc(CO)o2)CC1 ZINC000011879517 558294207 /nfs/dbraw/zinc/29/42/07/558294207.db2.gz CCUQRRIRNQGLRC-UHFFFAOYSA-N 0 0 418.490 2.200 50 0 HEAARN O=C(c1cn(Cc2ccccc2Cl)nn1)N(Cc1ccccn1)C[C@@H]1CCC(=O)N1 ZINC000011937284 558301119 /nfs/dbraw/zinc/30/11/19/558301119.db2.gz VUIQFEHBNCJIMS-KRWDZBQOSA-N 0 0 424.892 2.296 50 0 HEAARN COC(=O)[C@@H](NC(=O)[C@@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1)C(C)C ZINC000011968163 558304444 /nfs/dbraw/zinc/30/44/44/558304444.db2.gz NKZUNVRDSKTJGB-ROUUACIJSA-N 0 0 400.479 2.229 50 0 HEAARN 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CCOc1ccc(C[C@@H](CNC(=O)c2ccc(OC)c(OC)c2OC)C(N)=O)cc1 ZINC000057993792 558893250 /nfs/dbraw/zinc/89/32/50/558893250.db2.gz BOXRXKDPPZBQNR-HNNXBMFYSA-N 0 0 416.474 2.185 50 0 HEAARN CCOC(=O)c1cc2cc(NC(=O)NC3CCN(CC(=O)NC)CC3)ccc2s1 ZINC000057994185 558893395 /nfs/dbraw/zinc/89/33/95/558893395.db2.gz DHZBZIJEKNJJNC-UHFFFAOYSA-N 0 0 418.519 2.410 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(S(=O)(=O)NCc2ccnc(Oc3ccccc3)c2)C1 ZINC000058004742 558894155 /nfs/dbraw/zinc/89/41/55/558894155.db2.gz URSXVKOJLGKOJQ-QGZVFWFLSA-N 0 0 419.503 2.483 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)cc1Cl ZINC000058086319 558898195 /nfs/dbraw/zinc/89/81/95/558898195.db2.gz FBORWMYKXPSJEE-KBXCAEBGSA-N 0 0 410.902 2.157 50 0 HEAARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)C1 ZINC000004687930 558898593 /nfs/dbraw/zinc/89/85/93/558898593.db2.gz BFSDTEPLXKTVDM-QZTJIDSGSA-N 0 0 407.580 2.280 50 0 HEAARN CCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccc(OC)cc1 ZINC000004690270 558899769 /nfs/dbraw/zinc/89/97/69/558899769.db2.gz WGMHMUNVQZYDEN-GOSISDBHSA-N 0 0 409.446 2.159 50 0 HEAARN O=C(CN1CCN(c2ncnc3sc(-c4ccccc4)cc32)CC1)N1CCOCC1 ZINC000058160067 558904821 /nfs/dbraw/zinc/90/48/21/558904821.db2.gz ODHBPZZLEZKSCW-UHFFFAOYSA-N 0 0 423.542 2.339 50 0 HEAARN COC(=O)N1CCC(NC(=O)N[C@H](c2nccn2C)c2cccc(OC)c2)CC1 ZINC000058166155 558906941 /nfs/dbraw/zinc/90/69/41/558906941.db2.gz CQUJLLJMWHOKNS-KRWDZBQOSA-N 0 0 401.467 2.048 50 0 HEAARN CC(C)[C@H]1CN(C(=O)c2cccnc2N2CCOCC2)CCC(=O)N1CC1CC1 ZINC000071757105 558909868 /nfs/dbraw/zinc/90/98/68/558909868.db2.gz NVSOHPJFHLCCCC-LJQANCHMSA-N 0 0 400.523 2.027 50 0 HEAARN COc1cccc(/C=C/C(=O)NCC(=O)N(C)Cc2cccnc2)c1OC(F)F ZINC000058191081 558910750 /nfs/dbraw/zinc/91/07/50/558910750.db2.gz KSSDLHRJEPOBOD-CMDGGOBGSA-N 0 0 405.401 2.480 50 0 HEAARN COCCCN1C(=O)c2ccc(C(=O)N(CCC(N)=O)c3cccc(C)c3)cc2C1=O ZINC000058244822 558914279 /nfs/dbraw/zinc/91/42/79/558914279.db2.gz CDTWIVUNOBYQHV-UHFFFAOYSA-N 0 0 423.469 2.150 50 0 HEAARN CCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(N3NC(=O)CCC3=O)cc2)cc1 ZINC000058281821 558916420 /nfs/dbraw/zinc/91/64/20/558916420.db2.gz UAJJGIWHBMNSGE-UHFFFAOYSA-N 0 0 423.425 2.233 50 0 HEAARN CC(C)NC(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)c3cccnc3C2=O)c1 ZINC000058294942 558917168 /nfs/dbraw/zinc/91/71/68/558917168.db2.gz KORGIBAEERYBIB-UHFFFAOYSA-N 0 0 400.822 2.108 50 0 HEAARN COc1ccc2c(C)c(CCC(=O)NCc3ccc(-n4cncn4)nc3)c(=O)oc2c1 ZINC000058299417 558917618 /nfs/dbraw/zinc/91/76/18/558917618.db2.gz BXFWOIFWKNKNKO-UHFFFAOYSA-N 0 0 419.441 2.335 50 0 HEAARN CCN(CC)S(=O)(=O)c1cc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1OC ZINC000033255791 558923431 /nfs/dbraw/zinc/92/34/31/558923431.db2.gz KJAJIXYPQNODQG-HOTGVXAUSA-N 0 0 408.520 2.401 50 0 HEAARN Cc1nc2ccccc2c(=O)n1Cc1noc(C(=O)NCCCc2ccccc2)n1 ZINC000033255803 558923535 /nfs/dbraw/zinc/92/35/35/558923535.db2.gz RKYPZJBGGBIELR-UHFFFAOYSA-N 0 0 403.442 2.499 50 0 HEAARN Cc1cccc(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1C ZINC000072117723 558927756 /nfs/dbraw/zinc/92/77/56/558927756.db2.gz QGZGWCBOJJRZBE-UHFFFAOYSA-N 0 0 409.538 2.199 50 0 HEAARN Cc1ncn(-c2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)ncn2)c1C ZINC000072140628 558929151 /nfs/dbraw/zinc/92/91/51/558929151.db2.gz BGFUZPGMAYMXIY-UHFFFAOYSA-N 0 0 421.461 2.362 50 0 HEAARN COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4cnccn4)C3)C2=O)c1OC ZINC000072168255 558930550 /nfs/dbraw/zinc/93/05/50/558930550.db2.gz VGJIJXXKAGODPY-JOCHJYFZSA-N 0 0 410.474 2.149 50 0 HEAARN COc1c(I)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C ZINC000072194169 558931069 /nfs/dbraw/zinc/93/10/69/558931069.db2.gz RFAABRLZVLYULW-UHFFFAOYSA-N 0 0 400.216 2.437 50 0 HEAARN Cc1onc(N)c1S(=O)(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000072240876 558932361 /nfs/dbraw/zinc/93/23/61/558932361.db2.gz PVURLKMPNSFYHA-UHFFFAOYSA-N 0 0 405.307 2.379 50 0 HEAARN Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@@H](C(=O)NC(C)C)C3)s2)cc1 ZINC000033263244 558932398 /nfs/dbraw/zinc/93/23/98/558932398.db2.gz HBTDIIADLQBYNC-CQSZACIVSA-N 0 0 415.519 2.476 50 0 HEAARN COc1ccc2c(c1)CN(CC(=O)NCc1cc(OC)c(OC)cc1OC)CC2 ZINC000060042340 558940534 /nfs/dbraw/zinc/94/05/34/558940534.db2.gz DAQSUXNEQKMMJD-UHFFFAOYSA-N 0 0 400.475 2.396 50 0 HEAARN O=S(=O)(NC[C@@H](c1cccc(F)c1)N1CCOCC1)c1ccc(F)cc1F ZINC000060131928 558941282 /nfs/dbraw/zinc/94/12/82/558941282.db2.gz VQUVURDCLJAPMO-KRWDZBQOSA-N 0 0 400.422 2.456 50 0 HEAARN COC(=O)[C@](C)(NC(=O)c1cccc(N2C(=O)CCC2=O)c1)c1cc(F)ccc1F ZINC000060379689 558943161 /nfs/dbraw/zinc/94/31/61/558943161.db2.gz MBSFKOHAWHBNPI-OAQYLSRUSA-N 0 0 416.380 2.436 50 0 HEAARN CCOC(=O)C1=C(COC(=O)Cc2coc3cc(O)ccc23)NC(=O)N[C@H]1CC ZINC000005806431 558943210 /nfs/dbraw/zinc/94/32/10/558943210.db2.gz SXUIJHWCVDSLEB-AWEZNQCLSA-N 0 0 402.403 2.133 50 0 HEAARN O=C(Cn1nc2c(cc1=O)CCCC2)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000061722025 558946648 /nfs/dbraw/zinc/94/66/48/558946648.db2.gz SDSAXWUXEKHJBY-UHFFFAOYSA-N 0 0 401.894 2.286 50 0 HEAARN COC(=O)CC1CCN(C(=O)Cn2nc(-c3ccccc3Cl)ccc2=O)CC1 ZINC000061721221 558946656 /nfs/dbraw/zinc/94/66/56/558946656.db2.gz WNUBLTZARWDBOQ-UHFFFAOYSA-N 0 0 403.866 2.365 50 0 HEAARN CNS(=O)(=O)c1cc(-c2cc(C(=O)N[C@@H]3CCCC[C@@H]3C)[nH]n2)ccc1OC ZINC000021806248 558952175 /nfs/dbraw/zinc/95/21/75/558952175.db2.gz PTSXFHPGPQSLCU-GXTWGEPZSA-N 0 0 406.508 2.302 50 0 HEAARN Cc1csc(NC(=O)Cn2c3c(c(=O)n4nc(-c5ccccc5)nc42)CCC3)n1 ZINC000021807768 558952542 /nfs/dbraw/zinc/95/25/42/558952542.db2.gz XPFGCSMYLMDRSH-UHFFFAOYSA-N 0 0 406.471 2.450 50 0 HEAARN O=C1c2ccccc2C(=O)N1CCCN1CCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000063150902 558957744 /nfs/dbraw/zinc/95/77/44/558957744.db2.gz ZSGKWZYIFNHNAG-UHFFFAOYSA-N 0 0 419.407 2.304 50 0 HEAARN C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1cccc2ccccc21 ZINC000072403808 558966457 /nfs/dbraw/zinc/96/64/57/558966457.db2.gz NWFRMRKQIKICOC-INIZCTEOSA-N 0 0 404.474 2.489 50 0 HEAARN COc1ccc(CC(=O)N2CCc3c(c(C(=O)NCc4ccccc4)nn3C)C2)cc1 ZINC000064893058 558966602 /nfs/dbraw/zinc/96/66/02/558966602.db2.gz ZWYAKJSLYJUCTO-UHFFFAOYSA-N 0 0 418.497 2.486 50 0 HEAARN Cc1ccc(NC(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3C)C2)cc1Cl ZINC000064893707 558966957 /nfs/dbraw/zinc/96/69/57/558966957.db2.gz DPZFRRVZGGKWOA-UHFFFAOYSA-N 0 0 417.897 2.445 50 0 HEAARN COc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCOCC3)nn2)c1 ZINC000065362760 558973720 /nfs/dbraw/zinc/97/37/20/558973720.db2.gz FGHFXIAWOMFPET-QGZVFWFLSA-N 0 0 420.473 2.290 50 0 HEAARN CN(C)c1ncc(CN2CCC3(CN(CCOc4ccccc4)C(=O)O3)CC2)cn1 ZINC000072412093 558977692 /nfs/dbraw/zinc/97/76/92/558977692.db2.gz NWPNOWUGUUTMTF-UHFFFAOYSA-N 0 0 411.506 2.408 50 0 HEAARN COc1ccc(S(N)(=O)=O)cc1-c1nc(C2CC2)nn1-c1ccc2c(c1)OCO2 ZINC000065424835 558977753 /nfs/dbraw/zinc/97/77/53/558977753.db2.gz YLJWNCQLESLCCO-UHFFFAOYSA-N 0 0 414.443 2.196 50 0 HEAARN Cc1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cccc1C(N)=O ZINC000072437218 558980516 /nfs/dbraw/zinc/98/05/16/558980516.db2.gz UXBBWXQNUKPJHB-UHFFFAOYSA-N 0 0 407.517 2.195 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NC[C@@H]1CCCO1 ZINC000072442526 558982244 /nfs/dbraw/zinc/98/22/44/558982244.db2.gz XGKSXOUZVAZTFL-KRWDZBQOSA-N 0 0 410.536 2.098 50 0 HEAARN O=C(c1ccc(Br)o1)N1CCN(c2ccnc(N3CCCC3)n2)CC1 ZINC000072446782 558982420 /nfs/dbraw/zinc/98/24/20/558982420.db2.gz FBEPVIXCHWRMPL-UHFFFAOYSA-N 0 0 406.284 2.395 50 0 HEAARN CC(C)[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccccc1F ZINC000072405598 558984131 /nfs/dbraw/zinc/98/41/31/558984131.db2.gz OSBMJEXXEQXRKJ-KRWDZBQOSA-N 0 0 400.458 2.111 50 0 HEAARN O=C(c1cccn1-c1nnc(N2CCCCC2)s1)N1CCN(c2ncccn2)CC1 ZINC000033265246 558985290 /nfs/dbraw/zinc/98/52/90/558985290.db2.gz COGNDXYEFDZTES-UHFFFAOYSA-N 0 0 424.534 2.072 50 0 HEAARN CCCCNC(=O)C1CCN(S(=O)(=O)c2cccnc2N2CCCCC2)CC1 ZINC000067244858 558985873 /nfs/dbraw/zinc/98/58/73/558985873.db2.gz HHFSRVQLELYNBK-UHFFFAOYSA-N 0 0 408.568 2.389 50 0 HEAARN CCOc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1 ZINC000023074464 558998823 /nfs/dbraw/zinc/99/88/23/558998823.db2.gz FAAWMJMLUBBWDD-UHFFFAOYSA-N 0 0 424.413 2.047 50 0 HEAARN Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)Cc3ccno3)[C@@H]4C2=O)cc1C ZINC000077322074 559001324 /nfs/dbraw/zinc/00/13/24/559001324.db2.gz KOMZBSLJZVLSGT-VAWZGJIGSA-N 0 0 407.470 2.232 50 0 HEAARN Cc1c[nH]c(CN(C)C(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(C)c(C)c4)C[C@@]34C=C[C@@H]2O4)n1 ZINC000077354296 559002182 /nfs/dbraw/zinc/00/21/82/559002182.db2.gz IJGVGPJGBLXBKY-UQWVPHONSA-N 0 0 420.513 2.276 50 0 HEAARN COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1cccnc1)CC2 ZINC000077355916 559002224 /nfs/dbraw/zinc/00/22/24/559002224.db2.gz KTMTTXBVVKPABO-IBGZPJMESA-N 0 0 415.515 2.080 50 0 HEAARN CCCCN1CCN([C@@H](C(=O)N(C)Cc2cc(C)on2)c2ccccc2)C(=O)C1=O ZINC000077356507 559002334 /nfs/dbraw/zinc/00/23/34/559002334.db2.gz OURGMOPJESLAMX-LJQANCHMSA-N 0 0 412.490 2.154 50 0 HEAARN O=C([C@@H]1CCCO1)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc2C1 ZINC000077378551 559002844 /nfs/dbraw/zinc/00/28/44/559002844.db2.gz BFZCKUCDOOTOGI-SFHVURJKSA-N 0 0 406.529 2.290 50 0 HEAARN CC(C)c1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)CCn3cccn3)[C@H]4C2=O)cc1 ZINC000077438660 559005274 /nfs/dbraw/zinc/00/52/74/559005274.db2.gz BEYMHJDHDMVVLA-XARGGIHNSA-N 0 0 420.513 2.452 50 0 HEAARN CCCCN1CCN([C@H](C(=O)NCc2c(C)noc2C)c2ccccc2)C(=O)C1=O ZINC000077438802 559005286 /nfs/dbraw/zinc/00/52/86/559005286.db2.gz CVCPKYWDJIOJJH-IBGZPJMESA-N 0 0 412.490 2.120 50 0 HEAARN COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)c(F)c2)N2CCOCC2)cc1 ZINC000023107480 559010648 /nfs/dbraw/zinc/01/06/48/559010648.db2.gz WWQKFTPEDZEXGT-LJQANCHMSA-N 0 0 419.428 2.102 50 0 HEAARN COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C)c(F)c2)N2CCOCC2)cc1 ZINC000023107489 559010654 /nfs/dbraw/zinc/01/06/54/559010654.db2.gz RNFWDRGIELRHKV-FQEVSTJZSA-N 0 0 415.465 2.271 50 0 HEAARN CCCN1c2ccccc2[C@]2(Nc3ccccc3C(=O)N2CCN2CCOCC2)C1=O ZINC000072448808 559011649 /nfs/dbraw/zinc/01/16/49/559011649.db2.gz OYBMVUZREGYHQY-XMMPIXPASA-N 0 0 420.513 2.496 50 0 HEAARN CC(C)n1ncc2c1nc(-c1ccc3c(c1)OCCO3)cc2C(=O)O[C@@H](C)C(N)=O ZINC000011259189 559014826 /nfs/dbraw/zinc/01/48/26/559014826.db2.gz LQKBAPFAGWRZHH-LBPRGKRZSA-N 0 0 410.430 2.481 50 0 HEAARN CCOC(=O)/C=C1/SCC(=O)N1CCSc1nnc(N2CCCC2)n1C1CC1 ZINC000096940732 559014828 /nfs/dbraw/zinc/01/48/28/559014828.db2.gz LEAKXNCYOZELNB-RVDMUPIBSA-N 0 0 423.564 2.285 50 0 HEAARN O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCC(c2c[nH]c3ccccc32)CC1 ZINC000011263088 559017648 /nfs/dbraw/zinc/01/76/48/559017648.db2.gz ZJOFCEWOLVSQOO-UHFFFAOYSA-N 0 0 410.499 2.372 50 0 HEAARN COc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000023157271 559022297 /nfs/dbraw/zinc/02/22/97/559022297.db2.gz XBHMKEQHEMRLIB-HNNXBMFYSA-N 0 0 401.492 2.100 50 0 HEAARN Cc1ccc(N(CC(=O)NCCc2c[nH]c3ccccc23)S(=O)(=O)N(C)C)cc1 ZINC000033269457 559032310 /nfs/dbraw/zinc/03/23/10/559032310.db2.gz DMXCLGWOJQNTTD-UHFFFAOYSA-N 0 0 414.531 2.448 50 0 HEAARN COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)NC3CCCC3)n2C)cc1 ZINC000004735971 559035178 /nfs/dbraw/zinc/03/51/78/559035178.db2.gz MHEOSBJIZKEFKK-CYBMUJFWSA-N 0 0 417.535 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COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1OC ZINC000004815290 559078172 /nfs/dbraw/zinc/07/81/72/559078172.db2.gz ABZGQJLIKASKHC-GFCCVEGCSA-N 0 0 406.460 2.212 50 0 HEAARN Cc1ccc(CNC(=O)N2CC[C@H]([NH+]3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)cc1 ZINC000095353218 559079691 /nfs/dbraw/zinc/07/96/91/559079691.db2.gz TYDJLGNDYGHTPD-UXHICEINSA-N 0 0 402.539 2.007 50 0 HEAARN Cc1ccccc1CCC(=O)N1CC[C@H]([NH+]2CCN(C)CC2)[C@H](CCC(=O)[O-])C1 ZINC000095381110 559080620 /nfs/dbraw/zinc/08/06/20/559080620.db2.gz QLNCLEKMFDIIJE-RTWAWAEBSA-N 0 0 401.551 2.257 50 0 HEAARN Cc1ccnc(CNC(=O)c2ccccc2OC2CCN(S(C)(=O)=O)CC2)c1 ZINC000095517503 559084765 /nfs/dbraw/zinc/08/47/65/559084765.db2.gz MFSRBUIMHFLCQU-UHFFFAOYSA-N 0 0 403.504 2.123 50 0 HEAARN CCS(=O)(=O)N1CCC(Oc2cccc(C(=O)NCc3cccnc3)c2)CC1 ZINC000095526385 559086182 /nfs/dbraw/zinc/08/61/82/559086182.db2.gz CFRFUTKEYITSKU-UHFFFAOYSA-N 0 0 403.504 2.205 50 0 HEAARN Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(F)cc1F ZINC000004816099 559088178 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COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCOCC1 ZINC000004844224 559179096 /nfs/dbraw/zinc/17/90/96/559179096.db2.gz XHGDUKJMVSXFHL-ATVHPVEESA-N 0 0 410.426 2.054 50 0 HEAARN O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H](C(=O)NC2CC2)C1)c1ccco1 ZINC000050446054 559186234 /nfs/dbraw/zinc/18/62/34/559186234.db2.gz WHJWCNLFBPLQQD-IEBWSBKVSA-N 0 0 409.486 2.138 50 0 HEAARN CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(C)cc1 ZINC000004853514 559191860 /nfs/dbraw/zinc/19/18/60/559191860.db2.gz BDQRECVVNKJJOF-UHFFFAOYSA-N 0 0 414.439 2.485 50 0 HEAARN CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cccs1 ZINC000004853515 559191886 /nfs/dbraw/zinc/19/18/86/559191886.db2.gz PAPOHIJNOWYNIF-UHFFFAOYSA-N 0 0 406.441 2.238 50 0 HEAARN Nn1c(SCC(=O)Nc2cccc(Cl)c2)nnc(Cc2ccccc2)c1=O ZINC000004854844 559192390 /nfs/dbraw/zinc/19/23/90/559192390.db2.gz RQOZXGWAUWWUEM-UHFFFAOYSA-N 0 0 401.879 2.327 50 0 HEAARN O=C(NC(=S)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCCCC1 ZINC000004883944 559197615 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CCN1c2cc(C(=O)NC[C@H]3CCCO3)ccc2S(=O)(=O)c2ccccc2C1=O ZINC000005058593 559238796 /nfs/dbraw/zinc/23/87/96/559238796.db2.gz DYNFUQMWHUGVIB-OAHLLOKOSA-N 0 0 414.483 2.408 50 0 HEAARN COc1ccccc1OCC(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2 ZINC000005077940 559241874 /nfs/dbraw/zinc/24/18/74/559241874.db2.gz QMJYOLOGMUQBDA-UHFFFAOYSA-N 0 0 413.455 2.327 50 0 HEAARN COc1ccc(-c2nc3c([nH]c(=O)n3-c3ccccc3F)c(C(N)=O)n2)cc1OC ZINC000005143453 559251613 /nfs/dbraw/zinc/25/16/13/559251613.db2.gz TURDCNQLJXQAFU-UHFFFAOYSA-N 0 0 409.377 2.031 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)CN2c3ccccc3S(=O)(=O)CCC2=O)cc1 ZINC000005146073 559252486 /nfs/dbraw/zinc/25/24/86/559252486.db2.gz RZEPSWCLCKHCJN-UHFFFAOYSA-N 0 0 416.455 2.012 50 0 HEAARN O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1nc2cc3c(cc2s1)OCCO3 ZINC000011751787 559257476 /nfs/dbraw/zinc/25/74/76/559257476.db2.gz QMCDCILATDWXFP-VXGBXAGGSA-N 0 0 413.455 2.347 50 0 HEAARN COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1OC ZINC000011758426 559257856 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O=C(N[C@@H]1CCN(c2ccccc2Br)C1)[C@H]1COCCN1CC(F)F ZINC000225331095 568629680 /nfs/dbraw/zinc/62/96/80/568629680.db2.gz NMJAFCFJEYJEAZ-IUODEOHRSA-N 0 0 418.282 2.110 50 0 HEAARN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@@]1(CC(=O)N2)c2ccccc2N(C)C1=O ZINC000095479593 568632587 /nfs/dbraw/zinc/63/25/87/568632587.db2.gz MOMIYERVSNAHBN-HXUWFJFHSA-N 0 0 400.402 2.101 50 0 HEAARN CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC[C@@H](CO)CC(C)C ZINC000225430153 568637285 /nfs/dbraw/zinc/63/72/85/568637285.db2.gz VWFQHXBHSVTGEQ-WMZOPIPTSA-N 0 0 416.609 2.166 50 0 HEAARN CNS(=O)(=O)c1cccc(C(=O)NC[C@]2(Cc3ccc(F)cc3)CCC[C@@H]2O)c1 ZINC000225446476 568638569 /nfs/dbraw/zinc/63/85/69/568638569.db2.gz JGPFBZDZLLXYCE-PZJWPPBQSA-N 0 0 420.506 2.238 50 0 HEAARN CN(C)C(=O)COc1cccc(C(=O)N2CC[C@H](C(=O)N(C)c3ccccc3)C2)c1 ZINC000225483513 568641803 /nfs/dbraw/zinc/64/18/03/568641803.db2.gz SXLJQQSAPHYMBR-SFHVURJKSA-N 0 0 409.486 2.279 50 0 HEAARN CCn1c(C(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc2sccc21 ZINC000020861945 568645902 /nfs/dbraw/zinc/64/59/02/568645902.db2.gz HSGAJZFUBFTHAC-UHFFFAOYSA-N 0 0 418.563 2.023 50 0 HEAARN CCCc1cc(=O)n2nc(N(C)CC(=O)Nc3cc(OC)cc(OC)c3)sc2n1 ZINC000020866002 568646368 /nfs/dbraw/zinc/64/63/68/568646368.db2.gz IPENOJQMOQKKAC-UHFFFAOYSA-N 0 0 417.491 2.196 50 0 HEAARN CS(=O)(=O)CC[C@H](c1nc(C2CCCC2)no1)N1C(=O)c2ccccc2C1=O ZINC000225525832 568647365 /nfs/dbraw/zinc/64/73/65/568647365.db2.gz LUHCESZQPCBABR-OAHLLOKOSA-N 0 0 403.460 2.499 50 0 HEAARN Cc1ccccc1N1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000020927931 568651475 /nfs/dbraw/zinc/65/14/75/568651475.db2.gz JXXXGCKBJUOWPU-NRFANRHFSA-N 0 0 421.563 2.201 50 0 HEAARN COc1ccc(C(=O)N2CCN([C@@H]3CCCN(Cc4ccccc4)C3=O)CC2)c(O)c1 ZINC000225564141 568651648 /nfs/dbraw/zinc/65/16/48/568651648.db2.gz LWIZTCPZXJUMEF-OAQYLSRUSA-N 0 0 423.513 2.350 50 0 HEAARN Cc1cc(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)no1 ZINC000020995653 568656653 /nfs/dbraw/zinc/65/66/53/568656653.db2.gz QJHQDFVICIGWLH-ZDUSSCGKSA-N 0 0 417.487 2.473 50 0 HEAARN Cc1nn(CCC(=O)N2CCc3ccccc32)c(C)c1S(=O)(=O)N1CCCC1 ZINC000021028743 568658864 /nfs/dbraw/zinc/65/88/64/568658864.db2.gz WBQGYISXUFLAPV-UHFFFAOYSA-N 0 0 402.520 2.264 50 0 HEAARN CCc1ccc(NC(=O)CCn2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1 ZINC000021029692 568659021 /nfs/dbraw/zinc/65/90/21/568659021.db2.gz LBPFURMIVXGKIY-UHFFFAOYSA-N 0 0 420.535 2.112 50 0 HEAARN COC(=O)c1cn([C@H]2CCN(CC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)C2)nn1 ZINC000095940587 568661871 /nfs/dbraw/zinc/66/18/71/568661871.db2.gz RKGLUBDCVBXRRJ-BEFAXECRSA-N 0 0 411.506 2.068 50 0 HEAARN COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)c1cc(N(C)C)nc2ccccc21 ZINC000095942930 568662621 /nfs/dbraw/zinc/66/26/21/568662621.db2.gz QJBHFAKEGOAERM-KRWDZBQOSA-N 0 0 401.463 2.162 50 0 HEAARN CCn1c(-c2ccncc2)nnc1S(=O)(=O)[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000225684196 568664190 /nfs/dbraw/zinc/66/41/90/568664190.db2.gz RETPCJTXRDXEGH-SQWLQELKSA-N 0 0 405.524 2.217 50 0 HEAARN COc1cc(C2=NN(C(C)=O)[C@@H](Cn3nnc4ccccc43)O2)cc(OC)c1OC ZINC000021093048 568664521 /nfs/dbraw/zinc/66/45/21/568664521.db2.gz IKZASKLWUARCLZ-GOSISDBHSA-N 0 0 411.418 2.024 50 0 HEAARN COC(=O)c1cc(CNC(=O)c2c[nH]c(C)c(Br)c2=O)ccc1OC ZINC000095966682 568670790 /nfs/dbraw/zinc/67/07/90/568670790.db2.gz LPLKBJVJVCGJQP-UHFFFAOYSA-N 0 0 409.236 2.171 50 0 HEAARN CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCCN(CC(F)(F)F)CC1)C1CCOCC1 ZINC000225765881 568672603 /nfs/dbraw/zinc/67/26/03/568672603.db2.gz LARIUDLANFXYFY-OAHLLOKOSA-N 0 0 423.476 2.403 50 0 HEAARN COCC1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc3ccccc32)CC1 ZINC000012386690 568679903 /nfs/dbraw/zinc/67/99/03/568679903.db2.gz JIQJUZMESJWOCF-JOCHJYFZSA-N 0 0 409.530 2.415 50 0 HEAARN COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc(C)cs2)CC1 ZINC000021197099 568680541 /nfs/dbraw/zinc/68/05/41/568680541.db2.gz ZUEQVRUVCWXMLX-UHFFFAOYSA-N 0 0 423.516 2.278 50 0 HEAARN C[C@H](NC(=O)CCn1cnc2ccc(Br)cc2c1=O)[C@@H]1CCCOC1 ZINC000096002117 568681621 /nfs/dbraw/zinc/68/16/21/568681621.db2.gz RANKICRZTKMWCR-QWHCGFSZSA-N 0 0 408.296 2.480 50 0 HEAARN CC(C)[C@@H]1CN(CC(F)(F)F)CCN1CC(=O)Nc1ccc(S(C)(=O)=O)cc1 ZINC000096002838 568681902 /nfs/dbraw/zinc/68/19/02/568681902.db2.gz KOWPEXCYGYMWQV-INIZCTEOSA-N 0 0 421.485 2.233 50 0 HEAARN CCOC(=O)C1=C(C)N(CC(=O)NCc2ccco2)c2ncnn2[C@@H]1c1ccccc1 ZINC000021350389 568687737 /nfs/dbraw/zinc/68/77/37/568687737.db2.gz HIMVOQLWHRCFPO-HXUWFJFHSA-N 0 0 421.457 2.434 50 0 HEAARN CCOC(=O)C1=C(C)N(CC(=O)N2CCCC2)c2ncnn2[C@H]1c1ccc(C)cc1 ZINC000021350516 568687806 /nfs/dbraw/zinc/68/78/06/568687806.db2.gz VZSQBQQFJRSZJQ-FQEVSTJZSA-N 0 0 409.490 2.455 50 0 HEAARN CS(=O)(=O)N1CCC(C(=O)NCc2nn(C3CCCC3)c3c2CCCC3)CC1 ZINC000096099231 568690058 /nfs/dbraw/zinc/69/00/58/568690058.db2.gz XTSFVEDJFWWKCP-UHFFFAOYSA-N 0 0 408.568 2.165 50 0 HEAARN Cn1c(CCNC(=O)[C@@H]2CCCN(c3nnc4ccccn43)C2)nc2ccccc21 ZINC000096102154 568691396 /nfs/dbraw/zinc/69/13/96/568691396.db2.gz FAGOZABKCSPJMQ-MRXNPFEDSA-N 0 0 403.490 2.191 50 0 HEAARN CC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@@H](c2cnccn2)O1 ZINC000021092992 568694131 /nfs/dbraw/zinc/69/41/31/568694131.db2.gz QMYIUWWVNCKXPT-MRXNPFEDSA-N 0 0 405.208 2.404 50 0 HEAARN COCCNC(=O)Cn1c2ccccc2c2c1-c1nc3ccccc3c(=O)n1CC2 ZINC000096114615 568694326 /nfs/dbraw/zinc/69/43/26/568694326.db2.gz UDRPTYWDMKNRDJ-UHFFFAOYSA-N 0 0 402.454 2.337 50 0 biogenic HEAARN O=C(C[C@H]1NC(=O)c2ccccc21)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 ZINC000096115495 568695170 /nfs/dbraw/zinc/69/51/70/568695170.db2.gz CWMFZNHYKHYNEK-MSOLQXFVSA-N 0 0 404.426 2.057 50 0 biogenic HEAARN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000096115508 568695349 /nfs/dbraw/zinc/69/53/49/568695349.db2.gz FNNJZYKNGMDPBE-IBGZPJMESA-N 0 0 417.469 2.410 50 0 biogenic HEAARN COc1ccc2c(ccn2CCNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c1 ZINC000096115773 568695432 /nfs/dbraw/zinc/69/54/32/568695432.db2.gz OLTRRGZKLNHJPT-IBGZPJMESA-N 0 0 420.469 2.297 50 0 biogenic HEAARN O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1cnc2c(F)cccc2c1O ZINC000096116901 568696341 /nfs/dbraw/zinc/69/63/41/568696341.db2.gz VCCXDLJMRAVPIR-KRWDZBQOSA-N 0 0 420.400 2.476 50 0 HEAARN COc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCOCC2)cc(OC)c1O ZINC000096117355 568697050 /nfs/dbraw/zinc/69/70/50/568697050.db2.gz KRIPJABSBFBDKB-KRWDZBQOSA-N 0 0 421.475 2.438 50 0 HEAARN COc1ccc(CCN2C(=O)N[C@@H](CC(=O)Nc3cccc(NC(C)=O)c3)C2=O)cc1 ZINC000096117751 568697236 /nfs/dbraw/zinc/69/72/36/568697236.db2.gz JRKRTJFOGDYOQY-IBGZPJMESA-N 0 0 424.457 2.145 50 0 HEAARN O=C(N[C@H]1CCCc2ccccc21)[C@@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 ZINC000096124004 568700449 /nfs/dbraw/zinc/70/04/49/568700449.db2.gz XYGGTHXNTZREJT-MJGOQNOKSA-N 0 0 403.490 2.468 50 0 HEAARN O=C(N[C@H]1CCCc2ccccc21)[C@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 ZINC000096124006 568700527 /nfs/dbraw/zinc/70/05/27/568700527.db2.gz XYGGTHXNTZREJT-HKUYNNGSSA-N 0 0 403.490 2.468 50 0 HEAARN O=C(N[C@@H]1CCCc2ccccc21)[C@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 ZINC000096124007 568700548 /nfs/dbraw/zinc/70/05/48/568700548.db2.gz XYGGTHXNTZREJT-PKOBYXMFSA-N 0 0 403.490 2.468 50 0 HEAARN O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 ZINC000096124244 568700862 /nfs/dbraw/zinc/70/08/62/568700862.db2.gz OOTKAXVSOOPWGE-UHFFFAOYSA-N 0 0 403.368 2.039 50 0 HEAARN O=C(CN1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1)NCc1ccccc1 ZINC000021434254 568702096 /nfs/dbraw/zinc/70/20/96/568702096.db2.gz WFHLORWTDSVWKI-UHFFFAOYSA-N 0 0 400.910 2.213 50 0 HEAARN COC(=O)CN1c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(C)(C)C1=O ZINC000096182196 568702706 /nfs/dbraw/zinc/70/27/06/568702706.db2.gz JCLOSBVCYRKYMI-UHFFFAOYSA-N 0 0 418.471 2.293 50 0 HEAARN COc1ccc2cnn(CC(=O)N[C@@H](C)c3nc4ccccc4n3C)c(=O)c2c1OC ZINC000096230882 568706734 /nfs/dbraw/zinc/70/67/34/568706734.db2.gz HTKCJXUIXZWQOL-ZDUSSCGKSA-N 0 0 421.457 2.178 50 0 HEAARN COCc1nnc(NC(=O)CCc2nc(-c3ccc(OC)c(OC)c3)no2)s1 ZINC000021524811 568709285 /nfs/dbraw/zinc/70/92/85/568709285.db2.gz DOYDKLVMFCANSM-UHFFFAOYSA-N 0 0 405.436 2.323 50 0 HEAARN CC1CCC(NC(=O)c2ccc(CN3CC(=O)N4CSC[C@@H]4C3=O)cc2)CC1 ZINC000021530080 568710338 /nfs/dbraw/zinc/71/03/38/568710338.db2.gz MYTMJIHTJPTCGG-IUPXNIOVSA-N 0 0 401.532 2.239 50 0 HEAARN C[C@@H](NC(=O)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1)c1ccccc1 ZINC000021530047 568710405 /nfs/dbraw/zinc/71/04/05/568710405.db2.gz GNEQYZPWIXOFNW-DNVCBOLYSA-N 0 0 409.511 2.421 50 0 HEAARN CCCCN1C(=O)c2cc(C(=O)NC(C)C)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021531056 568710779 /nfs/dbraw/zinc/71/07/79/568710779.db2.gz CQPDJGDOFRJICK-OAQYLSRUSA-N 0 0 403.527 2.095 50 0 HEAARN O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1 ZINC000021531721 568711299 /nfs/dbraw/zinc/71/12/99/568711299.db2.gz ZDLLDYSKUAYTPD-UHFFFAOYSA-N 0 0 423.560 2.190 50 0 HEAARN CCOc1c(Cl)cc(C(=O)NN2C(=O)N[C@@](C)(c3ccco3)C2=O)cc1OC ZINC000021552903 568713953 /nfs/dbraw/zinc/71/39/53/568713953.db2.gz KPEOJGDMMHPQFA-SFHVURJKSA-N 0 0 407.810 2.452 50 0 HEAARN O=C(CCn1nnc2ccccc2c1=O)Nc1nc2ccccc2nc1N1CCCC1 ZINC000021553252 568714055 /nfs/dbraw/zinc/71/40/55/568714055.db2.gz PQGLHTSFDBXETC-UHFFFAOYSA-N 0 0 415.457 2.364 50 0 HEAARN C[C@@H](NC(=O)CN1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1)c1ccc(F)cc1 ZINC000229702937 568714945 /nfs/dbraw/zinc/71/49/45/568714945.db2.gz HUCDLMHOLDIVAT-GUDVDZBRSA-N 0 0 418.557 2.125 50 0 HEAARN CC(C)N1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C1=O ZINC000229906322 568715851 /nfs/dbraw/zinc/71/58/51/568715851.db2.gz ATNAGVJKVSAUAR-RDPSFJRHSA-N 0 0 418.497 2.411 50 0 HEAARN COCCNC(=O)[C@H]1CN(C(=O)C2CCCC2)C[C@@H]1c1ccc(OC)cc1OC ZINC000096279895 568717833 /nfs/dbraw/zinc/71/78/33/568717833.db2.gz APHNCZRSVKBZIQ-MOPGFXCFSA-N 0 0 404.507 2.199 50 0 HEAARN COCCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)CCc2ccccc2)CC1 ZINC000096280258 568718108 /nfs/dbraw/zinc/71/81/08/568718108.db2.gz JYPGXXSGYTXWOG-HSZRJFAPSA-N 0 0 415.578 2.475 50 0 HEAARN C[C@@H](C(=O)NCc1ccccc1)N1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000096298637 568722684 /nfs/dbraw/zinc/72/26/84/568722684.db2.gz RJEVRNHHOPVHMJ-GTVARFKMSA-N 0 0 413.543 2.310 50 0 HEAARN O=C(CCn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc2c(c1)OCO2 ZINC000012440200 568723023 /nfs/dbraw/zinc/72/30/23/568723023.db2.gz DIFFLTCXMOWOPO-UHFFFAOYSA-N 0 0 403.398 2.340 50 0 HEAARN Cc1cccc(NC(=O)Cn2nc(S(=O)(=O)c3cccc(F)c3)ccc2=O)c1 ZINC000096307779 568723687 /nfs/dbraw/zinc/72/36/87/568723687.db2.gz YVEXEZMAEDTTEK-UHFFFAOYSA-N 0 0 401.419 2.162 50 0 HEAARN Cc1ccc(CN2CCCN(CC(=O)NCc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000021629057 568724682 /nfs/dbraw/zinc/72/46/82/568724682.db2.gz IJSXICGHJYOSBT-UHFFFAOYSA-N 0 0 405.495 2.203 50 0 HEAARN Cc1cc(-c2nnc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)o2)nn1C ZINC000012443112 568725118 /nfs/dbraw/zinc/72/51/18/568725118.db2.gz RTPISYSNZDPMDV-UHFFFAOYSA-N 0 0 407.427 2.110 50 0 HEAARN CCOC(=O)c1cnn(-c2ccc(C(=O)NCCc3c(C)nn(CC)c3C)cc2)c1N ZINC000021652040 568729744 /nfs/dbraw/zinc/72/97/44/568729744.db2.gz DKCBCYMCFYEJLY-UHFFFAOYSA-N 0 0 424.505 2.437 50 0 HEAARN CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C3CC3)n2)CC1 ZINC000096322152 568729783 /nfs/dbraw/zinc/72/97/83/568729783.db2.gz YWIVEZJJWDSEDW-UHFFFAOYSA-N 0 0 418.475 2.324 50 0 HEAARN O=C(CCCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCCCCC1 ZINC000096322958 568731197 /nfs/dbraw/zinc/73/11/97/568731197.db2.gz XLMXISSEMLSJSC-UHFFFAOYSA-N 0 0 419.551 2.399 50 0 HEAARN COc1cccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)c1 ZINC000096323388 568731943 /nfs/dbraw/zinc/73/19/43/568731943.db2.gz FNSZPJMKWRVEAI-UHFFFAOYSA-N 0 0 420.535 2.236 50 0 HEAARN COc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)cc1 ZINC000096323387 568731948 /nfs/dbraw/zinc/73/19/48/568731948.db2.gz RMCNDCPXLOVJTR-UHFFFAOYSA-N 0 0 420.535 2.236 50 0 HEAARN CCOC(=O)[C@H](CNC(=O)c1c(C)c(C)n[nH]c1=O)C1C2CC3CC(C2)CC1C3 ZINC000241961252 568732017 /nfs/dbraw/zinc/73/20/17/568732017.db2.gz UQPWCSCABVQGHC-CMPFZWEDSA-N 0 0 401.507 2.368 50 0 HEAARN COc1ccc(CC(=O)N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)cc1 ZINC000096324918 568734596 /nfs/dbraw/zinc/73/45/96/568734596.db2.gz CYWRXLUBFJNKRU-UHFFFAOYSA-N 0 0 405.458 2.007 50 0 HEAARN COc1cccc(CC(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c1 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CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)O[C@H](C)C2 ZINC000012562228 568858850 /nfs/dbraw/zinc/85/88/50/568858850.db2.gz VYKSEJDDBIQGSV-CHWSQXEVSA-N 0 0 419.503 2.495 50 0 HEAARN Cc1cc(C)cc(N2C(=O)CN(CCc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000057747749 568859488 /nfs/dbraw/zinc/85/94/88/568859488.db2.gz NHDLYYCMMYLAFF-LEWJYISDSA-N 0 0 416.518 2.499 50 0 HEAARN O=C(CSc1nnnn1C[C@@H]1CCCO1)N1CCC(Cc2ccccc2)CC1 ZINC000012567172 568860372 /nfs/dbraw/zinc/86/03/72/568860372.db2.gz RPRVTHLFNMETRV-SFHVURJKSA-N 0 0 401.536 2.426 50 0 HEAARN COCCn1c(C)cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c1C ZINC000012568452 568861079 /nfs/dbraw/zinc/86/10/79/568861079.db2.gz MJCNRKSOSIJJRE-JOCHJYFZSA-N 0 0 411.458 2.164 50 0 HEAARN C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000003554951 568862171 /nfs/dbraw/zinc/86/21/71/568862171.db2.gz JOMOCRCMTAIBQO-VIFPVBQESA-N 0 0 424.331 2.133 50 0 HEAARN Cc1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n(C[C@@H]2CCCO2)c1C ZINC000012578638 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C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc4c(c3)OCO4)c2C(N)=O)C1 ZINC000003315436 568879145 /nfs/dbraw/zinc/87/91/45/568879145.db2.gz NSQRUAMMCXMOIL-JTQLQIEISA-N 0 0 416.455 2.496 50 0 HEAARN Cc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1 ZINC000004036208 568879900 /nfs/dbraw/zinc/87/99/00/568879900.db2.gz NWWWGVHFRVGOLM-GOSISDBHSA-N 0 0 407.517 2.477 50 0 HEAARN O=C(Nc1nnc(-c2ccccc2)o1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003319814 568880073 /nfs/dbraw/zinc/88/00/73/568880073.db2.gz LQUIGTFRVPKYRG-UHFFFAOYSA-N 0 0 414.443 2.010 50 0 HEAARN COc1ccc(NC(=O)COc2cccc(Br)c2)cc1S(N)(=O)=O ZINC000012633367 568883710 /nfs/dbraw/zinc/88/37/10/568883710.db2.gz IWXBUTMYIGQPDI-UHFFFAOYSA-N 0 0 415.265 2.123 50 0 HEAARN CC(C)[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1)N1CCOCC1 ZINC000058087680 568884056 /nfs/dbraw/zinc/88/40/56/568884056.db2.gz BDAKPUORLKHREZ-TZIWHRDSSA-N 0 0 419.541 2.080 50 0 HEAARN Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1C[C@H]1CCCO1 ZINC000003350953 568885656 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CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]3CCCC[C@@H]3C)cc2C[C@@H]1C ZINC000006866955 569159655 /nfs/dbraw/zinc/15/96/55/569159655.db2.gz FAFRFOZWTTWTOX-YZVOILCLSA-N 0 0 421.563 2.300 50 0 HEAARN CCOC(=O)CNC(=O)c1cc2n(n1)C[C@H](c1ccc(Br)cc1)OC2 ZINC000169759709 569161860 /nfs/dbraw/zinc/16/18/60/569161860.db2.gz FKLUGRUZZUDSIG-OAHLLOKOSA-N 0 0 408.252 2.210 50 0 HEAARN COc1ccc([C@@H](NC(=O)c2cc3c([nH]c2=O)CCCC3=O)c2nccn2C)cc1 ZINC000036390956 569166612 /nfs/dbraw/zinc/16/66/12/569166612.db2.gz NWSDHJWMDUYMEB-LJQANCHMSA-N 0 0 406.442 2.155 50 0 HEAARN Cc1cn2nc(-c3nc([C@@H]4CCCN(C(=O)c5ccccc5)C4)no3)cc2c(=O)[nH]1 ZINC000169768899 569167285 /nfs/dbraw/zinc/16/72/85/569167285.db2.gz IAUMKEBIJIFOIX-OAHLLOKOSA-N 0 0 404.430 2.401 50 0 HEAARN CCOC(=O)C1=CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)N=C1C ZINC000169771889 569167858 /nfs/dbraw/zinc/16/78/58/569167858.db2.gz KBBUEOOZDJHEND-UHFFFAOYSA-N 0 0 419.381 2.112 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Nc3cc(C)nc(C)n3)CC2)cc1 ZINC000036393341 569167976 /nfs/dbraw/zinc/16/79/76/569167976.db2.gz FPLBWMNRXKLEQD-UHFFFAOYSA-N 0 0 403.508 2.317 50 0 HEAARN CSc1ncc(Cl)c(C(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)n1 ZINC000036393532 569168094 /nfs/dbraw/zinc/16/80/94/569168094.db2.gz PHEKJNGGDMYDOB-UHFFFAOYSA-N 0 0 419.938 2.170 50 0 HEAARN O=C(CCn1nnc2cc(-c3noc(-c4cccs4)n3)ccc21)N1CCOCC1 ZINC000065076056 569169201 /nfs/dbraw/zinc/16/92/01/569169201.db2.gz ZHJJBYGIJIFOMH-UHFFFAOYSA-N 0 0 410.459 2.459 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccccc1F ZINC000036398672 569171665 /nfs/dbraw/zinc/17/16/65/569171665.db2.gz PXNPOASUHSZFTH-UHFFFAOYSA-N 0 0 417.506 2.259 50 0 HEAARN Cc1ccc(C)c(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 ZINC000036398660 569171695 /nfs/dbraw/zinc/17/16/95/569171695.db2.gz IWCILSKQHHGYKM-UHFFFAOYSA-N 0 0 401.532 2.390 50 0 HEAARN CCOC(=O)Cc1csc(NC(=O)[C@@H]2CC(=O)N(c3n[nH]c4ccccc43)C2)n1 ZINC000169772776 569172078 /nfs/dbraw/zinc/17/20/78/569172078.db2.gz JUIQFEXDABNZPK-LLVKDONJSA-N 0 0 413.459 2.117 50 0 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C[C@H](NC(=O)CCC(=O)c1ccc(F)cc1)C(=O)N1CCN(c2ccccn2)CC1 ZINC000065212722 569197488 /nfs/dbraw/zinc/19/74/88/569197488.db2.gz GRDOTIRKYRQAGA-INIZCTEOSA-N 0 0 412.465 2.037 50 0 HEAARN COc1ccc(CC(=O)N[C@H](C)C(=O)N2CCN(c3ccccn3)CC2)c(Cl)c1 ZINC000065212897 569197494 /nfs/dbraw/zinc/19/74/94/569197494.db2.gz TZSDAVAFDKFTTO-OAHLLOKOSA-N 0 0 416.909 2.140 50 0 HEAARN Cc1ccc(F)cc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O ZINC000065213919 569197561 /nfs/dbraw/zinc/19/75/61/569197561.db2.gz YLDXWZCSTOQPHI-UHFFFAOYSA-N 0 0 421.494 2.499 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1cc(C)ccc1OC ZINC000007006837 569199790 /nfs/dbraw/zinc/19/97/90/569199790.db2.gz GNDPJMNDDDFIQP-UHFFFAOYSA-N 0 0 423.491 2.042 50 0 HEAARN O=C(NCc1ccc(Cl)cc1)C1CCN(c2cncnc2N2CCOCC2)CC1 ZINC000065226672 569200093 /nfs/dbraw/zinc/20/00/93/569200093.db2.gz ODYHULGUVJACIH-UHFFFAOYSA-N 0 0 415.925 2.499 50 0 HEAARN O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NC[C@@H]1COc2ccccc2O1 ZINC000007019627 569202013 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569219979 /nfs/dbraw/zinc/21/99/79/569219979.db2.gz GNEUPRZWXNMFDU-UHFFFAOYSA-N 0 0 410.478 2.309 50 0 HEAARN C[C@@H]1CCCCN1c1ccn2c(nn(CC(=O)Nc3ccc(F)c(F)c3)c2=O)n1 ZINC000065307922 569220000 /nfs/dbraw/zinc/22/00/00/569220000.db2.gz TVXQUUIGPRVJLT-GFCCVEGCSA-N 0 0 402.405 2.187 50 0 HEAARN C[C@H]1CCCN(c2ccn3c(nn(CC(=O)NCc4ccc(Cl)cc4)c3=O)n2)C1 ZINC000065308066 569220048 /nfs/dbraw/zinc/22/00/48/569220048.db2.gz HUQGJLLYGCTJLR-AWEZNQCLSA-N 0 0 414.897 2.097 50 0 HEAARN Cc1ccc(NC(=O)Cn2nc3n(c4ccsc4c(=O)n3CC(C)C)c2=O)cc1 ZINC000065305222 569220426 /nfs/dbraw/zinc/22/04/26/569220426.db2.gz IFVYRZSMGCGFQO-UHFFFAOYSA-N 0 0 411.487 2.476 50 0 HEAARN Cc1cc(N2CCC(C)CC2)n2nc(CN3CCN(c4ccccn4)CC3)nc2n1 ZINC000065311603 569220868 /nfs/dbraw/zinc/22/08/68/569220868.db2.gz PKFSFRVQGVROST-UHFFFAOYSA-N 0 0 406.538 2.386 50 0 HEAARN O=C(NCc1ccncc1)[C@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1 ZINC000065313971 569223005 /nfs/dbraw/zinc/22/30/05/569223005.db2.gz PQBCKLWWPZVUBL-FQEVSTJZSA-N 0 0 403.486 2.219 50 0 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/nfs/dbraw/zinc/23/09/96/569230996.db2.gz CMEMUDVGBTUQEI-DIFFPNOSSA-N 0 0 400.262 2.056 50 0 HEAARN O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)NC[C@@H]1CCCO1 ZINC000007318297 569233371 /nfs/dbraw/zinc/23/33/71/569233371.db2.gz XQUFUEQSWZSYIY-KRWDZBQOSA-N 0 0 401.536 2.250 50 0 HEAARN CSc1cccc(NC(=O)C(=O)NCC2CCN(c3ncc(F)cn3)CC2)c1 ZINC000239612003 569235687 /nfs/dbraw/zinc/23/56/87/569235687.db2.gz FHDTZRNWGZNMRA-UHFFFAOYSA-N 0 0 403.483 2.309 50 0 HEAARN Cc1nn(-c2ccccn2)c(C)c1CCNS(=O)(=O)CCOc1ccccc1 ZINC000239612019 569235722 /nfs/dbraw/zinc/23/57/22/569235722.db2.gz FHIQZMWREAQQSH-UHFFFAOYSA-N 0 0 400.504 2.425 50 0 HEAARN COc1ccc(NC(C)=O)cc1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O ZINC000007401198 569236714 /nfs/dbraw/zinc/23/67/14/569236714.db2.gz AUKFLOYTKYPVEE-UHFFFAOYSA-N 0 0 402.451 2.189 50 0 HEAARN COc1ccc(C(NC(=O)CN2CCn3ncnc3C2)c2ccc(OC)cc2)cc1 ZINC000170598111 569242411 /nfs/dbraw/zinc/24/24/11/569242411.db2.gz XZINWIFABOZXNB-UHFFFAOYSA-N 0 0 407.474 2.017 50 0 HEAARN CN(C)S(=O)(=O)c1cc(C(=O)Nc2cn(Cc3ccccc3)nn2)ccc1Cl ZINC000170601501 569243158 /nfs/dbraw/zinc/24/31/58/569243158.db2.gz DGBZNYRNRFPZNU-UHFFFAOYSA-N 0 0 419.894 2.482 50 0 HEAARN CCNS(=O)(=O)c1ccccc1S(=O)(=O)[N-]c1ccc(C)cc1C[NH+](C)C ZINC000170609261 569244865 /nfs/dbraw/zinc/24/48/65/569244865.db2.gz QJWAFNYKVFWBCN-UHFFFAOYSA-N 0 0 411.549 2.156 50 0 HEAARN O=C(Cc1ccc(I)cc1)OCCNC(=O)c1ccncc1 ZINC000170617275 569248142 /nfs/dbraw/zinc/24/81/42/569248142.db2.gz NGHQNXYQLSPADO-UHFFFAOYSA-N 0 0 410.211 2.202 50 0 HEAARN O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1COc2ccccc21 ZINC000170621572 569248438 /nfs/dbraw/zinc/24/84/38/569248438.db2.gz BVICEZUHKUWNBG-CQSZACIVSA-N 0 0 400.378 2.234 50 0 HEAARN CC(C)c1ccc(-c2nnn(CC(=O)NCC(=O)Nc3ccc(F)c(F)c3)n2)cc1 ZINC000007544611 569248586 /nfs/dbraw/zinc/24/85/86/569248586.db2.gz GNXONBGRRNNACH-UHFFFAOYSA-N 0 0 414.416 2.497 50 0 HEAARN CCOC(=O)c1c(C)oc2ncn(CC(=O)c3cc(C)n(CCOC)c3C)c(=O)c21 ZINC000007553452 569249170 /nfs/dbraw/zinc/24/91/70/569249170.db2.gz PQNGFZAUDCJGMM-UHFFFAOYSA-N 0 0 415.446 2.422 50 0 HEAARN COC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)sc1C ZINC000170625554 569250079 /nfs/dbraw/zinc/25/00/79/569250079.db2.gz PJQBWTQHWNTHMQ-ZDUSSCGKSA-N 0 0 416.459 2.077 50 0 HEAARN O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCc1ccccc1 ZINC000170625235 569250095 /nfs/dbraw/zinc/25/00/95/569250095.db2.gz DJRHECDNNQJJDK-FQEVSTJZSA-N 0 0 404.470 2.380 50 0 biogenic HEAARN Cn1cc(N2CC[C@H](NC(=O)C3(c4ccc(Br)cc4)CC3)C2=O)cn1 ZINC000170630313 569250651 /nfs/dbraw/zinc/25/06/51/569250651.db2.gz PRLZNFXETPVPOU-HNNXBMFYSA-N 0 0 403.280 2.136 50 0 HEAARN CCCn1c(N)c(C(=O)COC(=O)c2sc3ccccc3c2C)c(=O)[nH]c1=O ZINC000007568094 569250655 /nfs/dbraw/zinc/25/06/55/569250655.db2.gz WWYGXPHVRSKZAU-UHFFFAOYSA-N 0 0 401.444 2.092 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)CNC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000071287118 569252269 /nfs/dbraw/zinc/25/22/69/569252269.db2.gz BSMLUFIXBDXIST-UHFFFAOYSA-N 0 0 413.453 2.254 50 0 HEAARN CCOC(=O)C[C@H](c1c[nH]nc1-c1ccc(F)cc1)c1oc(CO)cc(=O)c1O ZINC000071288954 569252553 /nfs/dbraw/zinc/25/25/53/569252553.db2.gz ZZXYFMVRUTUXIX-CQSZACIVSA-N 0 0 402.378 2.452 50 0 HEAARN COC(=O)c1ccc([C@H]2CC(=O)Nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 ZINC000071283032 569252640 /nfs/dbraw/zinc/25/26/40/569252640.db2.gz CCEMEOOKAMMDNL-LSDHHAIUSA-N 0 0 403.460 2.461 50 0 HEAARN Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1nccnc1-c1nc2ccccc2s1 ZINC000010219493 569253890 /nfs/dbraw/zinc/25/38/90/569253890.db2.gz FVLFPPHZTJVLHO-UHFFFAOYSA-N 0 0 421.486 2.472 50 0 HEAARN CCn1nnc2c1ncnc2N1CCN(C(=O)COc2ccc3ccccc3c2)CC1 ZINC000013533289 569255771 /nfs/dbraw/zinc/25/57/71/569255771.db2.gz LCKYBHFBGAECGS-UHFFFAOYSA-N 0 0 417.473 2.122 50 0 HEAARN COC(=O)c1ccc(-c2csc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)n2)cc1 ZINC000013790194 569257690 /nfs/dbraw/zinc/25/76/90/569257690.db2.gz UULPEJDXBPMLGX-CQSZACIVSA-N 0 0 423.516 2.207 50 0 HEAARN CCOC(=O)Cc1csc(NC(=O)Cn2cnc(-c3ccc(C)cc3)cc2=O)n1 ZINC000013806774 569257921 /nfs/dbraw/zinc/25/79/21/569257921.db2.gz UNDRMVBPKIBAEE-UHFFFAOYSA-N 0 0 412.471 2.420 50 0 HEAARN O=S(=O)(c1ccccc1Cl)N1CCN(c2ccc3nnc(C4CC4)n3n2)CC1 ZINC000013848599 569258030 /nfs/dbraw/zinc/25/80/30/569258030.db2.gz JVIRJTCBZIEWGA-UHFFFAOYSA-N 0 0 418.910 2.166 50 0 HEAARN CCc1nnc2ccc(N3CCN(S(=O)(=O)c4cc(C)c(C)cc4C)CC3)nn21 ZINC000013848026 569258042 /nfs/dbraw/zinc/25/80/42/569258042.db2.gz AVFQNCJSGWRHGG-UHFFFAOYSA-N 0 0 414.535 2.123 50 0 HEAARN COCCNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2C)cc1 ZINC000013850794 569258180 /nfs/dbraw/zinc/25/81/80/569258180.db2.gz ZVFWGTZBDWOAKE-UHFFFAOYSA-N 0 0 419.503 2.059 50 0 HEAARN CC(=O)N[C@H]1[C@@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1Oc1ccccc1Cl ZINC000250756748 569258253 /nfs/dbraw/zinc/25/82/53/569258253.db2.gz MJADHBWXMYTWOV-WCAYHLDQSA-N 0 0 419.861 2.424 50 0 HEAARN Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1 ZINC000014217752 569259012 /nfs/dbraw/zinc/25/90/12/569259012.db2.gz HNELSXMLFVDPLT-UHFFFAOYSA-N 0 0 405.495 2.388 50 0 HEAARN O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000014267657 569259312 /nfs/dbraw/zinc/25/93/12/569259312.db2.gz WZTSMMMRNVXKFS-GFCCVEGCSA-N 0 0 418.450 2.035 50 0 HEAARN CCNC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1 ZINC000014572977 569260358 /nfs/dbraw/zinc/26/03/58/569260358.db2.gz NDNVYUBAAHFXPZ-OAHLLOKOSA-N 0 0 409.442 2.199 50 0 HEAARN Cc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1ccc(CN3CCOCC3)cn1)C2=O ZINC000089657334 569261852 /nfs/dbraw/zinc/26/18/52/569261852.db2.gz WOCOVZADXMRNFF-UHFFFAOYSA-N 0 0 422.485 2.237 50 0 HEAARN Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1C ZINC000089686684 569262489 /nfs/dbraw/zinc/26/24/89/569262489.db2.gz CGKIMZHDJSGREB-UHFFFAOYSA-N 0 0 405.495 2.388 50 0 HEAARN Cc1ccc(-n2nnc3c2ncnc3N2CCN(C(=O)Cc3cccs3)CC2)cc1 ZINC000016838908 569264143 /nfs/dbraw/zinc/26/41/43/569264143.db2.gz CACFMEIXARJBPJ-UHFFFAOYSA-N 0 0 419.514 2.472 50 0 HEAARN COc1ccc(OC)c(NC(=O)Cn2nc3ccc(SC(C)C)nn3c2=O)c1 ZINC000016845830 569265043 /nfs/dbraw/zinc/26/50/43/569265043.db2.gz UOMXVCSNZHPIRD-UHFFFAOYSA-N 0 0 403.464 2.047 50 0 HEAARN O=S1(=O)CCC(CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)CC1 ZINC000089793859 569265283 /nfs/dbraw/zinc/26/52/83/569265283.db2.gz BCFNZACSRKARCY-UHFFFAOYSA-N 0 0 424.954 2.332 50 0 HEAARN CCOC(=O)c1csc(NC(=O)c2ccc(=O)n(Cc3ccc(F)cc3)n2)n1 ZINC000016848265 569265372 /nfs/dbraw/zinc/26/53/72/569265372.db2.gz KDKAUFKWEGATET-UHFFFAOYSA-N 0 0 402.407 2.316 50 0 HEAARN CC(C)[C@H](C(=O)NCc1cccc(NC(=O)c2ccco2)c1)N1CCCS1(=O)=O ZINC000089791101 569266290 /nfs/dbraw/zinc/26/62/90/569266290.db2.gz DCAIPGZEUHZSIO-GOSISDBHSA-N 0 0 419.503 2.208 50 0 HEAARN COc1ccccc1NC(=O)[C@H](C)OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O ZINC000007574508 569266614 /nfs/dbraw/zinc/26/66/14/569266614.db2.gz FUARGOBIMBRMIA-AWEZNQCLSA-N 0 0 417.462 2.210 50 0 HEAARN COC(=O)C1CCN(C(=O)Cc2csc(NC(=O)c3ccc(OC)cc3)n2)CC1 ZINC000016953408 569268323 /nfs/dbraw/zinc/26/83/23/569268323.db2.gz DDVDWQULZMZLPJ-UHFFFAOYSA-N 0 0 417.487 2.358 50 0 HEAARN Cn1cc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(SC(F)F)cc3)C2=O)cn1 ZINC000089914326 569268529 /nfs/dbraw/zinc/26/85/29/569268529.db2.gz JDDACMFPYDRUDV-QGZVFWFLSA-N 0 0 409.418 2.141 50 0 HEAARN C[C@@]1(C2CCN(C(=O)Nc3nc(-c4ccccc4)ns3)CC2)NC(=O)NC1=O ZINC000089917269 569268566 /nfs/dbraw/zinc/26/85/66/569268566.db2.gz SVVRHNZRLCDDNJ-SFHVURJKSA-N 0 0 400.464 2.047 50 0 HEAARN Cn1cc(C(=O)C[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)cn1 ZINC000089919735 569268693 /nfs/dbraw/zinc/26/86/93/569268693.db2.gz JINUINYTLYYHJG-CQSZACIVSA-N 0 0 416.503 2.076 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1 ZINC000016968960 569269513 /nfs/dbraw/zinc/26/95/13/569269513.db2.gz GEJVQTSQDFMZRK-UHFFFAOYSA-N 0 0 402.516 2.415 50 0 HEAARN COc1ccccc1C1(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)CCOCC1 ZINC000016975580 569269931 /nfs/dbraw/zinc/26/99/31/569269931.db2.gz HEXVGMSFAIQABK-UHFFFAOYSA-N 0 0 412.442 2.227 50 0 HEAARN Cc1nn(C(=O)c2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000016976230 569269987 /nfs/dbraw/zinc/26/99/87/569269987.db2.gz FJGOKBYILYLWSH-UHFFFAOYSA-N 0 0 405.476 2.338 50 0 HEAARN CCNC(=O)NC1CCC(OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1 ZINC000089977479 569270593 /nfs/dbraw/zinc/27/05/93/569270593.db2.gz CATGPEDTBTXLTE-UHFFFAOYSA-N 0 0 404.435 2.470 50 0 HEAARN O=C(CNC1=NS(=O)(=O)c2ccccc21)N[C@@H]1C[C@H]1c1c(F)cccc1Cl ZINC000170636534 569279288 /nfs/dbraw/zinc/27/92/88/569279288.db2.gz ZKCROKWFWGABGU-BXUZGUMPSA-N 0 0 407.854 2.190 50 0 HEAARN O=C1CN(CCO)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(Cl)cc3)N12 ZINC000002098264 569281131 /nfs/dbraw/zinc/28/11/31/569281131.db2.gz IYZOBDABGSEJFT-GHTZIAJQSA-N 0 0 409.873 2.499 50 0 biogenic HEAARN CCOC(=O)C1=C(CN2CCCC[C@H]2C)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000252430940 569285503 /nfs/dbraw/zinc/28/55/03/569285503.db2.gz UUAOBMKNZCBXPM-YJYMSZOUSA-N 0 0 401.463 2.461 50 0 HEAARN CSCC[C@H](CO)NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 ZINC000252484530 569289199 /nfs/dbraw/zinc/28/91/99/569289199.db2.gz FYRGMZFPGCHCDL-CYBMUJFWSA-N 0 0 406.957 2.114 50 0 HEAARN CC(C)[C@@H](NC(=O)CCN1C(=O)c2ccncc2C1=O)c1nc2ccccc2n1C ZINC000252498733 569290961 /nfs/dbraw/zinc/29/09/61/569290961.db2.gz RJVGZIWFTUDUGU-LJQANCHMSA-N 0 0 405.458 2.468 50 0 HEAARN O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@@H](CO)c1ccccc1 ZINC000252533063 569292624 /nfs/dbraw/zinc/29/26/24/569292624.db2.gz FUJKXBTWUWJHDT-PMACEKPBSA-N 0 0 420.469 2.075 50 0 HEAARN Cc1c(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cnn1-c1ccccc1F ZINC000027325921 569293413 /nfs/dbraw/zinc/29/34/13/569293413.db2.gz NLDRIEUTADSCCX-LBPRGKRZSA-N 0 0 402.451 2.458 50 0 HEAARN CCOC(=O)c1csc(NC(=O)CC[C@H]2NC(=O)N(Cc3ccccc3)C2=O)n1 ZINC000252552889 569294312 /nfs/dbraw/zinc/29/43/12/569294312.db2.gz VENNILFXTJZSIC-CYBMUJFWSA-N 0 0 416.459 2.364 50 0 HEAARN CCN1CCN(C(=O)[C@@H](C)n2ccs/c2=N\C(=O)c2cccc(OC)c2)CC1 ZINC000037428305 569298834 /nfs/dbraw/zinc/29/88/34/569298834.db2.gz MOLFQRCCSFMMNG-MSVBSMQLSA-N 0 0 402.520 2.024 50 0 HEAARN O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000007671571 569300170 /nfs/dbraw/zinc/30/01/70/569300170.db2.gz IEQAKWDXQSYUNF-UHFFFAOYSA-N 0 0 420.462 2.134 50 0 HEAARN COCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000007778988 569308976 /nfs/dbraw/zinc/30/89/76/569308976.db2.gz CEKOVLLJEQMTNR-UHFFFAOYSA-N 0 0 418.899 2.033 50 0 HEAARN COC(=O)c1ccc(Cn2cnc3c2c(=O)n(CC2CC2)c(=O)n3-c2ccccc2)o1 ZINC000037558598 569306630 /nfs/dbraw/zinc/30/66/30/569306630.db2.gz NUWYYXLDUSUQCO-UHFFFAOYSA-N 0 0 420.425 2.187 50 0 HEAARN CCOC(=O)[C@H](C)n1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1ccc(F)cc1F ZINC000037558650 569306642 /nfs/dbraw/zinc/30/66/42/569306642.db2.gz UNTTYFBGRSSNNE-NSHDSACASA-N 0 0 406.389 2.332 50 0 HEAARN CC1(C)Cc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3CC(N)=O)CO1 ZINC000002215872 569310880 /nfs/dbraw/zinc/31/08/80/569310880.db2.gz KEFVCPRMSFQMSE-UHFFFAOYSA-N 0 0 419.890 2.204 50 0 HEAARN COc1ccccc1OCC(=O)OCC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000007795149 569311098 /nfs/dbraw/zinc/31/10/98/569311098.db2.gz RYKQLWXWVNGAQQ-UHFFFAOYSA-N 0 0 416.821 2.490 50 0 HEAARN Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1 ZINC000007815403 569312829 /nfs/dbraw/zinc/31/28/29/569312829.db2.gz JNYZVXINNBWYKL-CQSZACIVSA-N 0 0 400.508 2.284 50 0 HEAARN CCCCn1c(CCC(=O)N[C@@H](C)COC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000027470044 569323960 /nfs/dbraw/zinc/32/39/60/569323960.db2.gz IZRBROZZCREWFC-HNNXBMFYSA-N 0 0 424.567 2.170 50 0 HEAARN Cc1cc(C)nc(N2CCC[C@@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)n1 ZINC000054841274 569324823 /nfs/dbraw/zinc/32/48/23/569324823.db2.gz BTJSLWSRWSIAFQ-QGZVFWFLSA-N 0 0 403.527 2.389 50 0 HEAARN O=C(c1ccccc1)N1CC[C@H](CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)C1 ZINC000253398468 569365418 /nfs/dbraw/zinc/36/54/18/569365418.db2.gz VVJOTQQUYNXTBI-QMHKHESXSA-N 0 0 405.454 2.379 50 0 HEAARN CC(C)C[C@H](NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn21 ZINC000253403833 569365789 /nfs/dbraw/zinc/36/57/89/569365789.db2.gz HMQQGLUQQQWNDO-IRXDYDNUSA-N 0 0 420.473 2.074 50 0 biogenic HEAARN O=C(NC[C@H](CO)Cc1cccnc1)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000253433262 569369965 /nfs/dbraw/zinc/36/99/65/569369965.db2.gz UVYGAJXJDFKZML-QGZVFWFLSA-N 0 0 406.486 2.099 50 0 HEAARN O=C(C1=C2C(O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2C=CC=NN12)c1ccccc1 ZINC000253486977 569381757 /nfs/dbraw/zinc/38/17/57/569381757.db2.gz BUWQZFHYJRCEMK-NMLACTOBSA-N 0 0 415.405 2.012 50 0 HEAARN COc1ccc(C(=O)C2=C3C(O)N(c4ccccc4F)C(=O)[C@H]3[C@@H]3C=CC=NN23)cc1 ZINC000253487033 569381782 /nfs/dbraw/zinc/38/17/82/569381782.db2.gz CZFIZKOABJIXHJ-HAGHYFMRSA-N 0 0 419.412 2.431 50 0 HEAARN O=C(CC[C@@H]1NC(=O)N(c2cccc3ccccc32)C1=O)NCCCN1CCOCC1 ZINC000252494800 569387649 /nfs/dbraw/zinc/38/76/49/569387649.db2.gz OFGYJCQGIHNLNL-IBGZPJMESA-N 0 0 424.501 2.088 50 0 HEAARN O=C(Cn1cc(-c2ccccc2)ncc1=O)Nc1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000252497789 569387664 /nfs/dbraw/zinc/38/76/64/569387664.db2.gz QPUVGIKNGCQBBU-UHFFFAOYSA-N 0 0 404.405 2.397 50 0 HEAARN CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)c1ccnn1C)CC2 ZINC000014535733 569402914 /nfs/dbraw/zinc/40/29/14/569402914.db2.gz IGEVGHJVFAWAAD-UHFFFAOYSA-N 0 0 423.473 2.049 50 0 HEAARN COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@H]1c1ccncc1 ZINC000037866387 569403421 /nfs/dbraw/zinc/40/34/21/569403421.db2.gz YMNPOUCSDZJTIL-GOSISDBHSA-N 0 0 403.438 2.468 50 0 HEAARN COc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)NC3CCCC3)CC2=O)c(OC)c1 ZINC000012851815 569404107 /nfs/dbraw/zinc/40/41/07/569404107.db2.gz VMWMRYIYKWDTGH-KBPBESRZSA-N 0 0 404.463 2.047 50 0 HEAARN CCCCNC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(OC)cc23)C1=O ZINC000012898223 569404811 /nfs/dbraw/zinc/40/48/11/569404811.db2.gz WIMMXEQVGKYRCE-SFHVURJKSA-N 0 0 400.479 2.336 50 0 biogenic HEAARN CNC(=O)NC(=O)[C@@H](C)Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1 ZINC000012911410 569404931 /nfs/dbraw/zinc/40/49/31/569404931.db2.gz IDSVBOWLLVRUIS-MRVPVSSYSA-N 0 0 406.855 2.111 50 0 HEAARN COc1cc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OC ZINC000012986138 569405928 /nfs/dbraw/zinc/40/59/28/569405928.db2.gz PGBXPJOVOPVISK-UHFFFAOYSA-N 0 0 405.794 2.322 50 0 HEAARN C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(C)CC(=O)Nc1cccc(F)c1 ZINC000012992677 569406139 /nfs/dbraw/zinc/40/61/39/569406139.db2.gz XEJZBVPMVWDFKV-SFHVURJKSA-N 0 0 412.509 2.429 50 0 HEAARN CCCCN(C(=O)CN(C)Cc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013058436 569408268 /nfs/dbraw/zinc/40/82/68/569408268.db2.gz JZEYBTSJIOSBQF-UHFFFAOYSA-N 0 0 415.538 2.040 50 0 HEAARN O=S(=O)(c1cccs1)[C@H]1CS(=O)(=O)C[C@@H]1NCCc1ccc(Cl)cc1 ZINC000013371178 569412845 /nfs/dbraw/zinc/41/28/45/569412845.db2.gz MGXOPGQJMSRAIN-GJZGRUSLSA-N 0 0 419.977 2.173 50 0 HEAARN COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCC2=CCCCC2)cc1 ZINC000013371629 569412917 /nfs/dbraw/zinc/41/29/17/569412917.db2.gz XYAPQEPKIFOGJT-OALUTQOASA-N 0 0 413.561 2.115 50 0 HEAARN O=S(=O)(c1ccc(F)cc1)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1Cl ZINC000013371474 569412921 /nfs/dbraw/zinc/41/29/21/569412921.db2.gz RFPADUVJCWJHPP-IRXDYDNUSA-N 0 0 417.911 2.208 50 0 HEAARN Cc1ccccc1CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)c(C)c1 ZINC000013371817 569413009 /nfs/dbraw/zinc/41/30/09/569413009.db2.gz VNOGFJTZSYIFBN-OALUTQOASA-N 0 0 411.520 2.172 50 0 HEAARN O=C(c1cnsn1)N1CCn2c(Cc3cccc(Br)c3)nnc2C1 ZINC000328594446 569415812 /nfs/dbraw/zinc/41/58/12/569415812.db2.gz KRFABRQDIDRNKC-UHFFFAOYSA-N 0 0 405.281 2.139 50 0 HEAARN CCN(CC)S(=O)(=O)c1cccc(C(=O)NC[C@@H](O)COc2cccc(C)c2)c1 ZINC000078698822 569417533 /nfs/dbraw/zinc/41/75/33/569417533.db2.gz QNBLLTXCBYFFFZ-GOSISDBHSA-N 0 0 420.531 2.195 50 0 HEAARN CC1CCC(N(C)C(=O)COC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)CC1 ZINC000019353133 569420097 /nfs/dbraw/zinc/42/00/97/569420097.db2.gz GTRZPHUMYBLBQU-UHFFFAOYSA-N 0 0 405.426 2.223 50 0 HEAARN CCOC(=O)c1cccc(NC(=O)c2c(C)cc(=O)n(CC(=O)NC(C)C)c2C)c1 ZINC000078964489 569422150 /nfs/dbraw/zinc/42/21/50/569422150.db2.gz IJANRXPYBFFECG-UHFFFAOYSA-N 0 0 413.474 2.419 50 0 HEAARN O=C(Nc1ccc([S@](=O)C(F)(F)F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000079019413 569424196 /nfs/dbraw/zinc/42/41/96/569424196.db2.gz ASTOCHPWFFPCDK-GMYLUUGSSA-N 0 0 419.425 2.169 50 0 HEAARN C[C@@H](Oc1ccccc1Br)C(=O)N[C@H]1CCC(=O)N[C@@H]1c1cnn(C)c1 ZINC000079021558 569424310 /nfs/dbraw/zinc/42/43/10/569424310.db2.gz RVNGCIXWCNOZMK-HYSWKAIVSA-N 0 0 421.295 2.086 50 0 HEAARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@H](C)CO[C@@H]1CCOC1 ZINC000079057734 569426059 /nfs/dbraw/zinc/42/60/59/569426059.db2.gz IUEVLRHVNOWSCX-ZWNOBZJWSA-N 0 0 415.416 2.003 50 0 HEAARN C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N1CCN([C@@H](C)C(=O)N2CCCCC2)CC1 ZINC000079065424 569426614 /nfs/dbraw/zinc/42/66/14/569426614.db2.gz GAFSQYNYZSVIKB-OTWHNJEPSA-N 0 0 418.557 2.410 50 0 HEAARN CCOc1ccc(-n2ncc(C(=O)N[C@H]3CCCCC[C@@H]3C(=O)OC)c2C)nn1 ZINC000079072402 569426829 /nfs/dbraw/zinc/42/68/29/569426829.db2.gz GBUCVMIDSFVFEF-HOCLYGCPSA-N 0 0 401.467 2.221 50 0 HEAARN COC(=O)[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC2)c1)c1ccccc1F ZINC000079094266 569427185 /nfs/dbraw/zinc/42/71/85/569427185.db2.gz JKTQGYMYKHSJAE-QGZVFWFLSA-N 0 0 424.425 2.003 50 0 HEAARN O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(N2CCOCC2)cc1 ZINC000079189001 569429218 /nfs/dbraw/zinc/42/92/18/569429218.db2.gz BURHPLLWMVAPCY-LNLFQRSKSA-N 0 0 404.536 2.188 50 0 biogenic HEAARN Cc1ccc([C@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)N2CCOCC2)cc1 ZINC000019795888 569430241 /nfs/dbraw/zinc/43/02/41/569430241.db2.gz IDRYEWIVPWLRQW-NRFANRHFSA-N 0 0 421.497 2.171 50 0 HEAARN O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000079464663 569431212 /nfs/dbraw/zinc/43/12/12/569431212.db2.gz YJSTZSJNNDVISE-LQWHRVPQSA-N 0 0 406.548 2.241 50 0 HEAARN COc1ccc(S(=O)(=O)CCNC(=O)c2ccc(Nc3ncccn3)cc2)cc1 ZINC000079474102 569431351 /nfs/dbraw/zinc/43/13/51/569431351.db2.gz YPONUMBVRBVFFX-UHFFFAOYSA-N 0 0 412.471 2.433 50 0 HEAARN C[C@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1nc2c(s1)CCC2 ZINC000079485341 569432116 /nfs/dbraw/zinc/43/21/16/569432116.db2.gz YGMFHGCLHCSBLS-HNNXBMFYSA-N 0 0 413.547 2.486 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CN(C(=O)CNc1nc(Cl)nc2nc[nH]c21)CC3 ZINC000079493537 569432649 /nfs/dbraw/zinc/43/26/49/569432649.db2.gz UHAPMCXPFQCPGH-UHFFFAOYSA-N 0 0 411.853 2.493 50 0 biogenic HEAARN Cc1cc(C)nc(N2CCC[C@H](C(=O)N3CCN(CCc4ccccn4)CC3)C2)n1 ZINC000079495487 569432735 /nfs/dbraw/zinc/43/27/35/569432735.db2.gz MNJMJQWJZMGBRM-FQEVSTJZSA-N 0 0 408.550 2.092 50 0 HEAARN Cc1ccc(S(=O)(=O)c2ncccc2CN2CCN(c3ncccn3)CC2)cc1 ZINC000079496225 569432868 /nfs/dbraw/zinc/43/28/68/569432868.db2.gz BVXMUKOMSGYZMW-UHFFFAOYSA-N 0 0 409.515 2.335 50 0 HEAARN Cc1cc2nc(SCC(=O)N3CCOCC3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 ZINC000067239406 571051680 /nfs/dbraw/zinc/05/16/80/571051680.db2.gz BHTOPGGZQSDISZ-UHFFFAOYSA-N 0 0 402.451 2.112 50 0 HEAARN Cc1cccc2nc(C(=O)OCCOc3ccc(S(=O)(=O)N(C)C)cc3)cn21 ZINC000008482834 571054972 /nfs/dbraw/zinc/05/49/72/571054972.db2.gz PCHNGHABURUKIE-UHFFFAOYSA-N 0 0 403.460 2.129 50 0 HEAARN CCOc1ccccc1-n1ccn(CC(=O)Nc2cc(F)ccc2F)c(=O)c1=O ZINC000067256677 571056176 /nfs/dbraw/zinc/05/61/76/571056176.db2.gz CRKVWPQYZLZAIL-UHFFFAOYSA-N 0 0 401.369 2.315 50 0 HEAARN NC(=O)c1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NC[C@@H]2CCCO2)cc1 ZINC000067298547 571072628 /nfs/dbraw/zinc/07/26/28/571072628.db2.gz RSKOVGZJRJJVNY-QEQSUZCXSA-N 0 0 407.426 2.379 50 0 HEAARN Cc1ccc2c(c1)N(C(=O)Cn1c(=O)c(CCO)c(C)nc1-c1ccccc1)CCO2 ZINC000067300297 571073560 /nfs/dbraw/zinc/07/35/60/571073560.db2.gz WKLKQJNZEDEXQI-UHFFFAOYSA-N 0 0 419.481 2.488 50 0 HEAARN Cc1ccc(F)cc1-n1ccn(CC(=O)NCc2ccccc2Cl)c(=O)c1=O ZINC000067320199 571076957 /nfs/dbraw/zinc/07/69/57/571076957.db2.gz WJRDWLNFUYITBA-UHFFFAOYSA-N 0 0 401.825 2.417 50 0 HEAARN COc1cccc(N2CCN(c3ncc(C(=O)NCc4ccccc4)c(N)n3)CC2)c1 ZINC000067336449 571080063 /nfs/dbraw/zinc/08/00/63/571080063.db2.gz PXGFKPPUXPQIFF-UHFFFAOYSA-N 0 0 418.501 2.324 50 0 HEAARN COc1ccc(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1OC ZINC000008577999 571082359 /nfs/dbraw/zinc/08/23/59/571082359.db2.gz FZKAYYNEQVRLQY-UHFFFAOYSA-N 0 0 417.487 2.192 50 0 HEAARN COc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c(OC)c1 ZINC000038834679 571085912 /nfs/dbraw/zinc/08/59/12/571085912.db2.gz YOHXSONEKLCDJA-KRWDZBQOSA-N 0 0 406.460 2.260 50 0 HEAARN Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)NCCc3ccc(Cl)cc3)ccc21 ZINC000008598408 571088823 /nfs/dbraw/zinc/08/88/23/571088823.db2.gz XETHCDAYZHJTMB-UHFFFAOYSA-N 0 0 422.890 2.308 50 0 HEAARN Cc1cn2c(nc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3C)n1Cc1ccco1 ZINC000008656848 571098808 /nfs/dbraw/zinc/09/88/08/571098808.db2.gz FTNNHQXIIUNDDI-UHFFFAOYSA-N 0 0 407.405 2.287 50 0 HEAARN Cc1ccc(O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 ZINC000008705854 571103544 /nfs/dbraw/zinc/10/35/44/571103544.db2.gz WLGJVOFQASVDDJ-HNNXBMFYSA-N 0 0 420.487 2.128 50 0 HEAARN Cc1sc2nc(COC(=O)Cc3nn(C)c(=O)c4ccccc34)nc(N)c2c1C ZINC000008746933 571111076 /nfs/dbraw/zinc/11/10/76/571111076.db2.gz VHWBFEVTLUAWDN-UHFFFAOYSA-N 0 0 409.471 2.423 50 0 HEAARN COCCCn1c(SCC(=O)N2CCNC2=O)nnc1-c1ccccc1Cl ZINC000008756831 571113666 /nfs/dbraw/zinc/11/36/66/571113666.db2.gz HEBITEJPCUQEFO-UHFFFAOYSA-N 0 0 409.899 2.279 50 0 HEAARN CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccccc3)[C@@H]4C2=O)cc1 ZINC000008764555 571115049 /nfs/dbraw/zinc/11/50/49/571115049.db2.gz KPMOOWYJUJQXOS-GECPAALWSA-N 0 0 417.465 2.248 50 0 HEAARN COc1ccc2[nH]cc(CCNC(=O)C3CCN(c4ncnc5nc[nH]c54)CC3)c2c1 ZINC000008791904 571120080 /nfs/dbraw/zinc/12/00/80/571120080.db2.gz ZWCVPTUPCOJJJT-UHFFFAOYSA-N 0 0 419.489 2.418 50 0 biogenic HEAARN CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCc1cccc(OC)c1 ZINC000008830991 571122870 /nfs/dbraw/zinc/12/28/70/571122870.db2.gz CQYHASIKDTVZEF-UHFFFAOYSA-N 0 0 402.447 2.176 50 0 HEAARN Cc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(Cl)cc2)c(=O)c3=O)cc1 ZINC000008849858 571126551 /nfs/dbraw/zinc/12/65/51/571126551.db2.gz JHNYSYOMBGQXMS-UHFFFAOYSA-N 0 0 411.849 2.157 50 0 HEAARN COc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc(OC)c1 ZINC000039477177 571132406 /nfs/dbraw/zinc/13/24/06/571132406.db2.gz COHMZSSPCIKGTM-UHFFFAOYSA-N 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JOBJQIKIXZJZMB-UHFFFAOYSA-N 0 0 424.461 2.331 50 0 HEAARN CN(C)C(=O)Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1 ZINC000045961338 523998437 /nfs/dbraw/zinc/99/84/37/523998437.db2.gz KDEWWFJUBYSQDW-HNNXBMFYSA-N 0 0 409.442 2.038 50 0 HEAARN COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(Cc3ncc[nH]3)CC2=O)cc1 ZINC000020204901 524041277 /nfs/dbraw/zinc/04/12/77/524041277.db2.gz TXJAAFNLCQHGTK-NRFANRHFSA-N 0 0 421.501 2.243 50 0 HEAARN COc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1OC ZINC000040268769 524175660 /nfs/dbraw/zinc/17/56/60/524175660.db2.gz NOCSWLHCYHGWEW-CYBMUJFWSA-N 0 0 405.418 2.110 50 0 HEAARN Cc1cc(C)cc(C(=O)NCC(=O)N[C@H](C)c2cccc(NS(C)(=O)=O)c2)c1 ZINC000032921902 524367695 /nfs/dbraw/zinc/36/76/95/524367695.db2.gz VILFKGXYKMCNQJ-OAHLLOKOSA-N 0 0 403.504 2.282 50 0 HEAARN COc1ccc(N2C[C@@H](C(=O)Nc3n[nH]c(-c4ccccc4OC)n3)CC2=O)cc1 ZINC000032913567 524444444 /nfs/dbraw/zinc/44/44/44/524444444.db2.gz UHVWPYQWGSEEBY-ZDUSSCGKSA-N 0 0 407.430 2.481 50 0 HEAARN Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N(C)[C@H]3CCCC[C@@H]3O)CC2)c1 ZINC000072437844 524450019 /nfs/dbraw/zinc/45/00/19/524450019.db2.gz WFWNPEQZHCHBFR-PMACEKPBSA-N 0 0 408.564 2.299 50 0 HEAARN Cc1cc(C)n(-c2nnc(SCC(=O)N[C@@H](C)c3ccc(F)cc3F)n2N)n1 ZINC000032776497 524499414 /nfs/dbraw/zinc/49/94/14/524499414.db2.gz GWRIMVONBZEIKK-NSHDSACASA-N 0 0 407.450 2.042 50 0 HEAARN COc1ccc(NC(=O)c2ccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000032091549 524635462 /nfs/dbraw/zinc/63/54/62/524635462.db2.gz ZOOSHCBCMXYVMD-INIZCTEOSA-N 0 0 403.460 2.256 50 0 HEAARN Cc1cccc(OCCN2C(=O)N[C@@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)c1 ZINC000042181108 524739089 /nfs/dbraw/zinc/73/90/89/524739089.db2.gz WLZWIEQBLNVGDV-FQEVSTJZSA-N 0 0 402.472 2.245 50 0 HEAARN C[C@H]1Cc2cc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)ccc2N1S(C)(=O)=O ZINC000032739243 524979444 /nfs/dbraw/zinc/97/94/44/524979444.db2.gz CYBQHGVVFKPGRD-WMLDXEAASA-N 0 0 416.499 2.309 50 0 HEAARN C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc2ccccc2c1 ZINC000072402676 525031139 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CSCC[C@@H](NC(=O)c1ccccc1)C(=O)NCc1nnc2n1CCCCC2 ZINC000032841619 525550202 /nfs/dbraw/zinc/55/02/02/525550202.db2.gz OTAKHLJMRCTDDW-MRXNPFEDSA-N 0 0 401.536 2.172 50 0 HEAARN Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccccc2Cn2ccnc2)cc1 ZINC000032904446 525587794 /nfs/dbraw/zinc/58/77/94/525587794.db2.gz PRXDCLPPSPXCDJ-QGZVFWFLSA-N 0 0 412.515 2.223 50 0 HEAARN Cc1c(C(=O)NCc2ccc(S(N)(=O)=O)s2)cnn1-c1ccc(Cl)cc1 ZINC000032901407 525627280 /nfs/dbraw/zinc/62/72/80/525627280.db2.gz DEYKMGNUBJMGJB-UHFFFAOYSA-N 0 0 410.908 2.473 50 0 HEAARN COc1ccc2nc(NC(=O)[C@@H](C)NC3=NS(=O)(=O)c4ccccc43)sc2c1 ZINC000032855826 525675722 /nfs/dbraw/zinc/67/57/22/525675722.db2.gz FWCVBZLABDQOOQ-SNVBAGLBSA-N 0 0 416.484 2.371 50 0 HEAARN COc1cccc(-c2ccc(=O)n(CC(=O)N3CCN(Cc4ccccc4)CC3)n2)c1 ZINC000040286241 525710803 /nfs/dbraw/zinc/71/08/03/525710803.db2.gz IKDHCYYBMYGVAR-UHFFFAOYSA-N 0 0 418.497 2.263 50 0 HEAARN Cc1ccc(-c2nnc3n(Cc4ccc(F)cc4)c4c(n23)n(C)c(=O)[nH]c4=O)cc1 ZINC000010965876 525861787 /nfs/dbraw/zinc/86/17/87/525861787.db2.gz IKVHCSJCOHCYND-UHFFFAOYSA-N 0 0 404.405 2.234 50 0 HEAARN C[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc(F)cc1 ZINC000017123393 525879932 /nfs/dbraw/zinc/87/99/32/525879932.db2.gz VNKUIMCGPWTGMG-ZDUSSCGKSA-N 0 0 405.426 2.341 50 0 HEAARN C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)c1ccccc1 ZINC000011423571 525891169 /nfs/dbraw/zinc/89/11/69/525891169.db2.gz IEEWWGITZDOQNV-AWEZNQCLSA-N 0 0 421.446 2.275 50 0 HEAARN C[C@@H](OC(=O)c1ccc(-n2cncn2)cc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000032736235 525892964 /nfs/dbraw/zinc/89/29/64/525892964.db2.gz LSLJAZRLJFXUDF-CYBMUJFWSA-N 0 0 414.443 2.067 50 0 HEAARN C[C@@H](OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000032638796 525896601 /nfs/dbraw/zinc/89/66/01/525896601.db2.gz PYLKLCVMEPMMME-MRVPVSSYSA-N 0 0 418.258 2.220 50 0 HEAARN C[C@H](Sc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1)C(=O)N1CCNC1=O ZINC000032876426 526014288 /nfs/dbraw/zinc/01/42/88/526014288.db2.gz NWOQARCEZPCKCV-KGLIPLIRSA-N 0 0 418.523 2.188 50 0 HEAARN COc1cccc(N2CCN(C(=O)Cn3nc(-c4ccccc4F)ccc3=O)CC2)c1 ZINC000040268242 526149239 /nfs/dbraw/zinc/14/92/39/526149239.db2.gz WSNQFSYYUHOEHS-UHFFFAOYSA-N 0 0 422.460 2.407 50 0 HEAARN O=C(NCCc1ccc(O)cc1)c1nc(COc2ccc3c(c2)NC(=O)CC3)no1 ZINC000032094616 526410410 /nfs/dbraw/zinc/41/04/10/526410410.db2.gz CJLDFHCNTCTBDJ-UHFFFAOYSA-N 0 0 408.414 2.211 50 0 HEAARN Cc1noc(-c2ccc(N3CCC[C@H](C(=O)Nc4ccc(C(N)=O)cc4)C3)nc2)n1 ZINC000077200423 526451732 /nfs/dbraw/zinc/45/17/32/526451732.db2.gz RGAFTBKOPCDQQO-INIZCTEOSA-N 0 0 406.446 2.394 50 0 HEAARN O=C(CCN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)N1CCc2ccccc21 ZINC000032870918 526495094 /nfs/dbraw/zinc/49/50/94/526495094.db2.gz QAIFILGJTCBXSW-QFIPXVFZSA-N 0 0 421.497 2.092 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1nc2c(s1)CCC2 ZINC000032905043 526513979 /nfs/dbraw/zinc/51/39/79/526513979.db2.gz DXXAZQSUMYTMBO-UHFFFAOYSA-N 0 0 423.516 2.100 50 0 HEAARN O=C(NC[C@@H]1CCCO1)C1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1 ZINC000032829825 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CCOC(=O)C1=C(N)Oc2c(=O)cc(CO)oc2[C@H]1c1ccc(Br)cc1 ZINC000101500960 560796586 /nfs/dbraw/zinc/79/65/86/560796586.db2.gz SVWNAHJLXUPRJU-ZDUSSCGKSA-N 0 0 422.231 2.152 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)CCN1C(=O)[C@@H]3CCCC[C@@H]3C1=O)CC2 ZINC000101567532 560796882 /nfs/dbraw/zinc/79/68/82/560796882.db2.gz KWOJAWNETNYSJL-CALCHBBNSA-N 0 0 400.475 2.154 50 0 HEAARN Cc1ccc(F)cc1NC(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O ZINC000049410474 560807068 /nfs/dbraw/zinc/80/70/68/560807068.db2.gz XOGXPFUOUGCLPX-UHFFFAOYSA-N 0 0 407.467 2.109 50 0 HEAARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000102398704 560810563 /nfs/dbraw/zinc/81/05/63/560810563.db2.gz CPEZLLNHEHGIRG-OKILXGFUSA-N 0 0 421.444 2.317 50 0 HEAARN O=C(Cn1c(=O)[nH]c2c(-c3ccccc3F)c[nH]c2c1=O)NCCc1cccs1 ZINC000102434983 560811105 /nfs/dbraw/zinc/81/11/05/560811105.db2.gz OEKHYQVTKACDRH-UHFFFAOYSA-N 0 0 412.446 2.244 50 0 HEAARN O=C(Cn1c(=O)[nH]c2c(-c3ccccc3F)c[nH]c2c1=O)NCc1ccc(F)cc1 ZINC000102434936 560811143 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/nfs/dbraw/zinc/59/61/46/568596146.db2.gz MEUOCIHBPRPZCV-HXUWFJFHSA-N 0 0 411.487 2.437 50 0 HEAARN NS(=O)(=O)C1CCN(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)CC1 ZINC000095349113 568600514 /nfs/dbraw/zinc/60/05/14/568600514.db2.gz CZNLNIMMZPFZSJ-UHFFFAOYSA-N 0 0 411.543 2.240 50 0 HEAARN C[C@@H](NC(=O)c1cccn1-c1cccc(I)c1)C(=O)N(C)C ZINC000095389929 568603958 /nfs/dbraw/zinc/60/39/58/568603958.db2.gz RHRCKQUSIGTOAO-LLVKDONJSA-N 0 0 411.243 2.288 50 0 HEAARN O=C(Cn1cnc2ccccc2c1=O)Nc1ccncc1I ZINC000095413779 568606973 /nfs/dbraw/zinc/60/69/73/568606973.db2.gz IIAXGYOFBHPSNH-UHFFFAOYSA-N 0 0 406.183 2.035 50 0 HEAARN O=C(CCC(=O)N1CCN(c2ccccn2)CC1)NCc1cc(-c2ccccc2)on1 ZINC000095421086 568607370 /nfs/dbraw/zinc/60/73/70/568607370.db2.gz ITDWJEUYUJBKNC-UHFFFAOYSA-N 0 0 419.485 2.482 50 0 HEAARN CNC(=O)[C@@H]1CN(C(=O)COC(=O)[C@@H](C)Sc2ccccc2)c2ccccc2O1 ZINC000040023427 568609810 /nfs/dbraw/zinc/60/98/10/568609810.db2.gz LLIXDFGGSAVPPI-KDOFPFPSSA-N 0 0 414.483 2.251 50 0 HEAARN COC(=O)N[C@@H](C(=O)N1CCC[C@@H](CNC(=O)c2ccncc2Cl)C1)C(C)C ZINC000095448211 568612661 /nfs/dbraw/zinc/61/26/61/568612661.db2.gz PGWDCOUHJUCDCY-XJKSGUPXSA-N 0 0 410.902 2.084 50 0 HEAARN Cc1noc(CN2CCN(C(=O)[C@@H]3CCCC[C@@]3(C)NC(=O)OC(C)(C)C)CC2)n1 ZINC000095451703 568614862 /nfs/dbraw/zinc/61/48/62/568614862.db2.gz LSFZJJLPTASZOL-HRAATJIYSA-N 0 0 421.542 2.496 50 0 HEAARN COC(=O)CCN1CC[C@H](NC(=O)CCc2cccc(OC3CCCC3)c2)C1=O ZINC000095452217 568615074 /nfs/dbraw/zinc/61/50/74/568615074.db2.gz YPTWZQTYGHFFTE-IBGZPJMESA-N 0 0 402.491 2.221 50 0 HEAARN COCc1nc(C(=O)N2CCNC(=O)[C@H]2c2ccccc2Br)cs1 ZINC000095453602 568615856 /nfs/dbraw/zinc/61/58/56/568615856.db2.gz IKRUWSCHPWCSGG-CQSZACIVSA-N 0 0 410.293 2.365 50 0 HEAARN COc1ccc(CNc2nnc(SCC(=O)N[C@H]3CCCCNC3=O)s2)cc1 ZINC000040127811 568621130 /nfs/dbraw/zinc/62/11/30/568621130.db2.gz AHHDSEQTNSTETO-AWEZNQCLSA-N 0 0 421.548 2.036 50 0 HEAARN O=C(Nc1ccc(I)cc1)N1CCC[C@H](N2CCNC2=O)C1 ZINC000095469269 568625532 /nfs/dbraw/zinc/62/55/32/568625532.db2.gz BKPMFYZEPCIAHA-ZDUSSCGKSA-N 0 0 414.247 2.313 50 0 HEAARN CC[C@@H]1CCCCN1C(=O)CCNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O ZINC000020529416 568626049 /nfs/dbraw/zinc/62/60/49/568626049.db2.gz QZRZZZFEFXGMKD-CRAIPNDOSA-N 0 0 421.563 2.444 50 0 HEAARN CC(C)[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)N1CCOCC1 ZINC000095472196 568627521 /nfs/dbraw/zinc/62/75/21/568627521.db2.gz IUXGGMQQGGGHPK-SFHVURJKSA-N 0 0 408.930 2.055 50 0 HEAARN Cc1ccc(C(=O)NCCCCCc2nnc3ccccn32)c(-n2cnnn2)c1C ZINC000095473380 568628836 /nfs/dbraw/zinc/62/88/36/568628836.db2.gz SFGLXWGMHCWOBK-UHFFFAOYSA-N 0 0 404.478 2.465 50 0 HEAARN COc1ccc(NC(C)=O)cc1NC(=O)C[C@H]1NC(=O)N(CCc2ccccc2)C1=O ZINC000095473885 568629127 /nfs/dbraw/zinc/62/91/27/568629127.db2.gz LVIFIQZXXXDNPP-GOSISDBHSA-N 0 0 424.457 2.350 50 0 HEAARN COc1ccc(N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)nn1 ZINC000095474575 568629378 /nfs/dbraw/zinc/62/93/78/568629378.db2.gz JQDZKYLTGBKKND-UHFFFAOYSA-N 0 0 411.506 2.059 50 0 HEAARN O=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)NCCCc1nnc2ccccn21 ZINC000095474818 568629666 /nfs/dbraw/zinc/62/96/66/568629666.db2.gz UDFOVVLINKPIEO-INIZCTEOSA-N 0 0 424.896 2.292 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)n2)c(F)c1 ZINC000095475370 568629694 /nfs/dbraw/zinc/62/96/94/568629694.db2.gz UDGLVRNCQHXENX-IVZQSRNASA-N 0 0 415.465 2.212 50 0 HEAARN CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000095477438 568630919 /nfs/dbraw/zinc/63/09/19/568630919.db2.gz GROPTWUFCCBARW-INIZCTEOSA-N 0 0 417.535 2.205 50 0 HEAARN C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccccc1 ZINC000095482175 568634120 /nfs/dbraw/zinc/63/41/20/568634120.db2.gz GXGGFWXTVBACLF-KRWDZBQOSA-N 0 0 401.532 2.255 50 0 HEAARN CCN(CC)C(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1 ZINC000020679009 568639992 /nfs/dbraw/zinc/63/99/92/568639992.db2.gz RLNUTYREKZIMCZ-UHFFFAOYSA-N 0 0 412.625 2.015 50 0 HEAARN CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2nnc(-c3ccccc3)n2)c1 ZINC000020794068 568643627 /nfs/dbraw/zinc/64/36/27/568643627.db2.gz IEHWHEAUXVDRHW-UHFFFAOYSA-N 0 0 414.491 2.009 50 0 HEAARN Cc1ccc(C)c(CN2CCCN(CC(=O)NCCc3ccccc3)S2(=O)=O)c1 ZINC000020996703 568657121 /nfs/dbraw/zinc/65/71/21/568657121.db2.gz VEOLSUDNBSJGPC-UHFFFAOYSA-N 0 0 415.559 2.415 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCCC(C)C)N2C(C)=O ZINC000021023618 568658637 /nfs/dbraw/zinc/65/86/37/568658637.db2.gz POSGVPHUPYJSGJ-IBGZPJMESA-N 0 0 409.552 2.157 50 0 HEAARN COc1ccccc1NC(=O)CCn1nc(C)c(S(=O)(=O)N2CCCC2)c1C ZINC000021029201 568658937 /nfs/dbraw/zinc/65/89/37/568658937.db2.gz XYWBNCBCZOFROC-UHFFFAOYSA-N 0 0 406.508 2.322 50 0 HEAARN COc1ccc(OC)c([C@H](C)NC(=O)CN[C@H](c2nnc3n2CCC3)C(C)C)c1 ZINC000095941298 568662132 /nfs/dbraw/zinc/66/21/32/568662132.db2.gz ZFOUMNKUMDRYPM-XOBRGWDASA-N 0 0 401.511 2.406 50 0 HEAARN CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@@](N)(c1cccc(F)c1)C(F)(F)F ZINC000225702948 568666092 /nfs/dbraw/zinc/66/60/92/568666092.db2.gz XCHBEFLTRWKCOA-INIZCTEOSA-N 0 0 414.384 2.499 50 0 HEAARN CC[C@H](CO)n1cc2c(c1-c1cccc(Br)c1)c(=O)n(C)c(=O)n2C ZINC000021150108 568672131 /nfs/dbraw/zinc/67/21/31/568672131.db2.gz SWIIAGHEDCZNLC-CYBMUJFWSA-N 0 0 406.280 2.412 50 0 HEAARN CN(C)C(=O)c1ccc(NC(=O)CN2CCOC[C@@H]2CC(=O)c2ccccc2)cc1 ZINC000095975611 568672788 /nfs/dbraw/zinc/67/27/88/568672788.db2.gz ULDRHAARWQAVLX-FQEVSTJZSA-N 0 0 409.486 2.301 50 0 HEAARN CCCOc1ccc(S(=O)(=O)NC[C@H](c2cccn2C)N2CCOCC2)cc1C ZINC000021154503 568673371 /nfs/dbraw/zinc/67/33/71/568673371.db2.gz XNHLPBWFIHIQPH-HXUWFJFHSA-N 0 0 421.563 2.474 50 0 HEAARN Cn1c(CNC(=O)[C@H]2CN(S(C)(=O)=O)CC23CCCCC3)nc2ccccc21 ZINC000096309623 568673889 /nfs/dbraw/zinc/67/38/89/568673889.db2.gz WFEZTBSFIRHDTC-OAHLLOKOSA-N 0 0 404.536 2.031 50 0 HEAARN CCn1cc(NC(=O)N2CCC[C@H](S(=O)(=O)Nc3ccccc3)C2)ccc1=O ZINC000096005096 568682334 /nfs/dbraw/zinc/68/23/34/568682334.db2.gz VEBOROLTYWBFIH-KRWDZBQOSA-N 0 0 404.492 2.306 50 0 HEAARN CCn1cc(NC(=O)N2CCC[C@@H](S(=O)(=O)Nc3ccccc3)C2)ccc1=O ZINC000096005097 568682339 /nfs/dbraw/zinc/68/23/39/568682339.db2.gz VEBOROLTYWBFIH-QGZVFWFLSA-N 0 0 404.492 2.306 50 0 HEAARN O=C(c1ccc(N2CCCC2)nc1)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 ZINC000096005285 568682365 /nfs/dbraw/zinc/68/23/65/568682365.db2.gz VRHPTEQOPOXDEO-SFHVURJKSA-N 0 0 406.552 2.148 50 0 HEAARN COc1ccc(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)cc1Cl ZINC000096024989 568686239 /nfs/dbraw/zinc/68/62/39/568686239.db2.gz KXBBACFDFNBHDJ-UHFFFAOYSA-N 0 0 407.883 2.320 50 0 HEAARN COC(=O)[C@@H]1CCCCN1CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000021329313 568687526 /nfs/dbraw/zinc/68/75/26/568687526.db2.gz PBFUAIWKEXANQO-LSDHHAIUSA-N 0 0 413.396 2.320 50 0 HEAARN C[C@@H](O)CNC(=O)Cn1c2ccccc2c2c1-c1nc3ccccc3c(=O)n1CC2 ZINC000096116344 568695772 /nfs/dbraw/zinc/69/57/72/568695772.db2.gz DEASGQIHHGBVEY-CQSZACIVSA-N 0 0 402.454 2.071 50 0 biogenic HEAARN O=C(NCCNS(=O)(=O)c1cccc2nonc21)c1ccc(Cl)cc1Cl ZINC000012391274 568695788 /nfs/dbraw/zinc/69/57/88/568695788.db2.gz LTBWGWMMMHCTHB-UHFFFAOYSA-N 0 0 415.258 2.238 50 0 HEAARN CSCC[C@H](NC(=O)Cn1ncc2ccccc2c1=O)c1nnc2ccccn21 ZINC000096117275 568696576 /nfs/dbraw/zinc/69/65/76/568696576.db2.gz IFHUYWQYKQIBNF-INIZCTEOSA-N 0 0 408.487 2.050 50 0 HEAARN CC(C)Cn1cnc2ccc(NC(=O)Cn3ncc4ccccc4c3=O)cc2c1=O ZINC000096118687 568698316 /nfs/dbraw/zinc/69/83/16/568698316.db2.gz ZYZGCICFLXKQLK-UHFFFAOYSA-N 0 0 403.442 2.401 50 0 HEAARN CN1CCc2c1nc1ccccc1c2NC(=O)CN1CCN(C(=O)c2ccco2)CC1 ZINC000024979884 568698983 /nfs/dbraw/zinc/69/89/83/568698983.db2.gz HPZPCLVTDPHMTN-UHFFFAOYSA-N 0 0 419.485 2.217 50 0 HEAARN Cc1ccc([C@@H]2[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)OCC(=O)N2C)cc1 ZINC000096182391 568702726 /nfs/dbraw/zinc/70/27/26/568702726.db2.gz PXYFNZKUDUGGKM-PKTZIBPZSA-N 0 0 407.514 2.238 50 0 HEAARN CCNC(=O)N1C[C@H](C(=O)N2CCCCC2)[C@H](c2cc(OC)c(OC)c(OC)c2)C1 ZINC000096211434 568704717 /nfs/dbraw/zinc/70/47/17/568704717.db2.gz FHNFEXMYXUVEOR-IRXDYDNUSA-N 0 0 419.522 2.470 50 0 HEAARN CCNC(=O)N1C[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H](C(=O)NCC(C)C)C1 ZINC000096211412 568704679 /nfs/dbraw/zinc/70/46/79/568704679.db2.gz BPOXDSJZPAILRG-JKSUJKDBSA-N 0 0 407.511 2.230 50 0 HEAARN O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCc1cccnc1 ZINC000096221307 568705319 /nfs/dbraw/zinc/70/53/19/568705319.db2.gz SEJWRIHNVJIKGK-IBGZPJMESA-N 0 0 405.458 2.122 50 0 biogenic HEAARN CC(C)n1c(CCCNC(=O)Cn2nnc3ccccc3c2=O)nc2ccccc21 ZINC000096231814 568707529 /nfs/dbraw/zinc/70/75/29/568707529.db2.gz JNJKIKQPRNUGFI-UHFFFAOYSA-N 0 0 404.474 2.471 50 0 HEAARN COc1ccc(C(=O)NCCc2ccccc2)cc1CN1CC(=O)N2CCC[C@H]2C1=O ZINC000021527364 568709624 /nfs/dbraw/zinc/70/96/24/568709624.db2.gz RCBNLMTVNZLATF-FQEVSTJZSA-N 0 0 421.497 2.001 50 0 biogenic HEAARN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2cccs2)s1 ZINC000021530302 568710569 /nfs/dbraw/zinc/71/05/69/568710569.db2.gz XNBBQERXEDLLHG-UHFFFAOYSA-N 0 0 419.509 2.479 50 0 HEAARN C[C@H]1CCCN(c2nn3c(ncc(C(=O)NCCc4cccs4)c3=O)s2)C1 ZINC000021537742 568712714 /nfs/dbraw/zinc/71/27/14/568712714.db2.gz YIGTZYLRESWMOF-LBPRGKRZSA-N 0 0 403.533 2.421 50 0 HEAARN O=C([C@H]1CC(=O)N(c2ccccc2Br)C1)N1CCC2(CC1)OCCO2 ZINC000024999172 568712709 /nfs/dbraw/zinc/71/27/09/568712709.db2.gz RMXORXVPKFOULQ-ZDUSSCGKSA-N 0 0 409.280 2.168 50 0 HEAARN CC(C)(C)OC(=O)[C@H]1CN(CC(=O)N[C@@H](c2nccs2)c2ccccc2)CCO1 ZINC000229384156 568713986 /nfs/dbraw/zinc/71/39/86/568713986.db2.gz ISGVVPQVCWBYNL-SJLPKXTDSA-N 0 0 417.531 2.391 50 0 HEAARN COCCNC(=O)[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccc(OC)cc1OC ZINC000096279880 568717730 /nfs/dbraw/zinc/71/77/30/568717730.db2.gz SLZQULOMRICKMS-MSOLQXFVSA-N 0 0 406.523 2.445 50 0 HEAARN O=C1C[C@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1c1ccc2c(c1)OCCO2 ZINC000005222280 568718951 /nfs/dbraw/zinc/71/89/51/568718951.db2.gz CLMJJDVPZGJGCN-ZDUSSCGKSA-N 0 0 408.863 2.195 50 0 HEAARN COc1ccc(CCNC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 ZINC000012425599 568721709 /nfs/dbraw/zinc/72/17/09/568721709.db2.gz WDJSDZVKZREHOR-GOSISDBHSA-N 0 0 414.483 2.400 50 0 HEAARN O=C(CN1CCCN(Cc2ccccc2F)S1(=O)=O)NCCCc1ccccc1 ZINC000021628963 568724610 /nfs/dbraw/zinc/72/46/10/568724610.db2.gz NNULGNQZENRAQW-UHFFFAOYSA-N 0 0 419.522 2.327 50 0 HEAARN COc1cccc(CN2CCCN(CC(=O)Nc3ccccc3OC)S2(=O)=O)c1 ZINC000021629251 568725004 /nfs/dbraw/zinc/72/50/04/568725004.db2.gz DQDWNNKTPFLYGL-UHFFFAOYSA-N 0 0 419.503 2.095 50 0 HEAARN COCc1nc(C)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1cccc(OC)c1 ZINC000096317517 568726913 /nfs/dbraw/zinc/72/69/13/568726913.db2.gz OVKWRWQTJWNODV-UHFFFAOYSA-N 0 0 413.522 2.334 50 0 HEAARN CC[C@H](C(=O)NCCOC)n1c2ccc(C)cc2c(=O)n(Cc2ccccc2)c1=O ZINC000096318310 568727319 /nfs/dbraw/zinc/72/73/19/568727319.db2.gz RBDBUNJOXGNLAD-LJQANCHMSA-N 0 0 409.486 2.234 50 0 HEAARN CCCCS(=O)(=O)N1CCC(C(=O)NCC2(C(=O)OCC)CCCC2)CC1 ZINC000239367161 568729022 /nfs/dbraw/zinc/72/90/22/568729022.db2.gz AHWDQFVADIJCBS-UHFFFAOYSA-N 0 0 402.557 2.068 50 0 HEAARN O=c1oc2cc(S(=O)(=O)N3CCCCC3)ccc2n1Cc1noc(C2CC2)n1 ZINC000096322161 568729711 /nfs/dbraw/zinc/72/97/11/568729711.db2.gz QQVVHCFBOIDDHL-UHFFFAOYSA-N 0 0 404.448 2.078 50 0 HEAARN CC(C)(C)OC(=O)N1CCOC[C@@H]1c1ncn(CC(=O)Nc2ccc(F)cc2)n1 ZINC000241775942 568731856 /nfs/dbraw/zinc/73/18/56/568731856.db2.gz RQMLNCDVWLSBPR-OAHLLOKOSA-N 0 0 405.430 2.364 50 0 HEAARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2cccs2)CC1 ZINC000096323400 568731964 /nfs/dbraw/zinc/73/19/64/568731964.db2.gz OKFXINFYXQVUNO-UHFFFAOYSA-N 0 0 410.565 2.218 50 0 HEAARN CCOC(=O)[C@@H](CNC(=O)c1c(C)c(C)n[nH]c1=O)C1C2CC3CC(C2)CC1C3 ZINC000241961253 568732020 /nfs/dbraw/zinc/73/20/20/568732020.db2.gz UQPWCSCABVQGHC-MGMWPHTOSA-N 0 0 401.507 2.368 50 0 HEAARN CN(C)c1ccc(C(=O)N2CCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)cc1 ZINC000096324211 568733434 /nfs/dbraw/zinc/73/34/34/568733434.db2.gz WRUWTNBQHHAPSP-UHFFFAOYSA-N 0 0 403.486 2.261 50 0 HEAARN CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)NCc2cccc(OC)c2)C1=O ZINC000005797903 568734539 /nfs/dbraw/zinc/73/45/39/568734539.db2.gz OLAFONAWSRIIJS-QFIPXVFZSA-N 0 0 411.458 2.177 50 0 HEAARN CC(=O)Nc1cccc(C(=O)N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)c1 ZINC000096324936 568734610 /nfs/dbraw/zinc/73/46/10/568734610.db2.gz MJUWOTXEYZBSOH-UHFFFAOYSA-N 0 0 418.457 2.028 50 0 HEAARN COc1cccc(N(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000000886309 568738993 /nfs/dbraw/zinc/73/89/93/568738993.db2.gz SVYQDZHHJKXVKS-LJQANCHMSA-N 0 0 418.515 2.494 50 0 HEAARN CCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc2O1 ZINC000018940795 568742933 /nfs/dbraw/zinc/74/29/33/568742933.db2.gz QPXZNMJMHDBOMO-LJQANCHMSA-N 0 0 417.487 2.128 50 0 HEAARN CCCNC(=O)C1CCN(S(=O)(=O)c2cc(-c3noc(CC)n3)cs2)CC1 ZINC000021707871 568744555 /nfs/dbraw/zinc/74/45/55/568744555.db2.gz LXERYYALTKKAPD-UHFFFAOYSA-N 0 0 412.537 2.287 50 0 HEAARN COc1ccc(N2CC[C@@H](NS(=O)(=O)c3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000096396211 568744752 /nfs/dbraw/zinc/74/47/52/568744752.db2.gz XTKQMWHLKVDMGG-MRXNPFEDSA-N 0 0 410.879 2.441 50 0 HEAARN CCC(=O)NCc1nc2c(n1C)CN(S(=O)(=O)c1ccc(C)c(Cl)c1)CC2 ZINC000096398530 568747327 /nfs/dbraw/zinc/74/73/27/568747327.db2.gz QGMHBKPXQUBGQH-UHFFFAOYSA-N 0 0 410.927 2.155 50 0 HEAARN CCC(=O)NCc1nc2c(n1CC)CN(S(=O)(=O)c1cc(C)ccc1C)CC2 ZINC000096398539 568747417 /nfs/dbraw/zinc/74/74/17/568747417.db2.gz LJTWUQQTZIGDER-UHFFFAOYSA-N 0 0 404.536 2.293 50 0 HEAARN CCC(=O)NCc1nc2c(n1C)CN(C(=O)c1cccc(Br)c1)CC2 ZINC000096398507 568747432 /nfs/dbraw/zinc/74/74/32/568747432.db2.gz IETJHPUYCAEIDU-UHFFFAOYSA-N 0 0 405.296 2.407 50 0 HEAARN Cc1ccc(NC(=O)Cn2c3cn(C)nc3c(=O)n(Cc3ccccc3)c2=O)c(C)c1 ZINC000021713975 568748750 /nfs/dbraw/zinc/74/87/50/568748750.db2.gz BHZPYKAPCGMOAY-UHFFFAOYSA-N 0 0 417.469 2.201 50 0 HEAARN Cc1ccc([C@@H](CN2CCOCC2)NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000019079086 568751976 /nfs/dbraw/zinc/75/19/76/568751976.db2.gz HIADXKFVHYDXTN-QGZVFWFLSA-N 0 0 418.544 2.352 50 0 HEAARN CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(C(=O)OCC)cc3)cn2)c1N ZINC000021774991 568752219 /nfs/dbraw/zinc/75/22/19/568752219.db2.gz ITVVVJVZBTVIDN-UHFFFAOYSA-N 0 0 423.429 2.455 50 0 HEAARN Cc1ccc(CNC(=O)CNC(=O)[C@]2(C)Cn3c(cc4ccccc43)C(=O)N2C)cc1 ZINC000021782222 568752681 /nfs/dbraw/zinc/75/26/81/568752681.db2.gz VSFKWTFKWFDHEL-DEOSSOPVSA-N 0 0 418.497 2.227 50 0 HEAARN Cc1cccc(N2C(=O)C(Cl)=C(Nc3ccc(S(N)(=O)=O)cc3)C2=O)c1C ZINC000000947534 568754701 /nfs/dbraw/zinc/75/47/01/568754701.db2.gz CEPVJPFMVCCJPN-UHFFFAOYSA-N 0 0 405.863 2.387 50 0 HEAARN Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)N1CCCC1)c1cc(C)cc(C)c1 ZINC000021882037 568757361 /nfs/dbraw/zinc/75/73/61/568757361.db2.gz XQXSJAKITDXXRB-UHFFFAOYSA-N 0 0 404.536 2.471 50 0 HEAARN COc1ccc(CNC(=O)c2ccc(Cn3c(=O)c(=O)[nH]c4cccnc43)cc2)cc1 ZINC000021881793 568757374 /nfs/dbraw/zinc/75/73/74/568757374.db2.gz JGEIGQUHAYURMB-UHFFFAOYSA-N 0 0 416.437 2.072 50 0 HEAARN NC(=O)C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1 ZINC000000976066 568759585 /nfs/dbraw/zinc/75/95/85/568759585.db2.gz KOYOUKHNHXQNRP-AWEZNQCLSA-N 0 0 420.853 2.002 50 0 HEAARN COc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C\c3ccccc3)CC2)cc1OC ZINC000096596271 568763649 /nfs/dbraw/zinc/76/36/49/568763649.db2.gz RUVYFRABDWSOQX-GDNBJRDFSA-N 0 0 416.499 2.462 50 0 HEAARN CN(Cc1ccc2c(c1)OCO2)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000022241737 568765659 /nfs/dbraw/zinc/76/56/59/568765659.db2.gz SLNHHEXAOIULRV-UHFFFAOYSA-N 0 0 404.488 2.068 50 0 HEAARN COc1cccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2ccccc2)c1 ZINC000001067801 568766649 /nfs/dbraw/zinc/76/66/49/568766649.db2.gz NSHGTYPCEARWOW-UHFFFAOYSA-N 0 0 401.426 2.351 50 0 biogenic HEAARN CCC(=O)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000001068366 568766820 /nfs/dbraw/zinc/76/68/20/568766820.db2.gz WYWLNWCNPKDVDJ-KRWDZBQOSA-N 0 0 410.426 2.495 50 0 HEAARN COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCO[C@@H](c2ccc(Cl)cc2)C1 ZINC000052489754 568767512 /nfs/dbraw/zinc/76/75/12/568767512.db2.gz MCKMRLAWTILFKQ-QGZVFWFLSA-N 0 0 410.879 2.352 50 0 HEAARN CC(C)(C)NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O ZINC000022577730 568770147 /nfs/dbraw/zinc/77/01/47/568770147.db2.gz FXSGEIAWMVUCQL-UHFFFAOYSA-N 0 0 413.518 2.251 50 0 HEAARN COC(=O)C1CC[NH+]([C@H](c2sc3ncnn3c2[O-])c2ccc(OC)cc2)CC1 ZINC000022609414 568771631 /nfs/dbraw/zinc/77/16/31/568771631.db2.gz QZGCAIWQXSPGAV-HNNXBMFYSA-N 0 0 402.476 2.479 50 0 HEAARN O=C1CCC(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCC2)cc1 ZINC000225595134 568775566 /nfs/dbraw/zinc/77/55/66/568775566.db2.gz TVGQDTMUFPUPLM-QGZVFWFLSA-N 0 0 419.528 2.127 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12 ZINC000002493334 568776198 /nfs/dbraw/zinc/77/61/98/568776198.db2.gz UEHFQSNVQBHZAR-UHFFFAOYSA-N 0 0 411.487 2.174 50 0 HEAARN CS(=O)(=O)c1ccc(CCC(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)cc1 ZINC000225662346 568778362 /nfs/dbraw/zinc/77/83/62/568778362.db2.gz XTRQHYQUWBHSTH-UHFFFAOYSA-N 0 0 410.499 2.365 50 0 HEAARN Cn1nc2cc(Br)ccc2c1C(=O)N1CC[C@@H](N2C(=O)CSC2=O)C1 ZINC000225704483 568779361 /nfs/dbraw/zinc/77/93/61/568779361.db2.gz DJJFKCWURWPAPU-SNVBAGLBSA-N 0 0 423.292 2.246 50 0 HEAARN COc1ccc2c(c1)CCC[C@]2(O)CNS(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000225712433 568779621 /nfs/dbraw/zinc/77/96/21/568779621.db2.gz BIQPIUKKGSSHKF-FQEVSTJZSA-N 0 0 407.488 2.215 50 0 HEAARN CC(=O)Nc1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccc(F)cc4c3=O)CC2)c1 ZINC000225762700 568781135 /nfs/dbraw/zinc/78/11/35/568781135.db2.gz HNOWHOCBHCULEP-UHFFFAOYSA-N 0 0 424.432 2.265 50 0 HEAARN O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1CN1CCOCC1 ZINC000055816338 568783676 /nfs/dbraw/zinc/78/36/76/568783676.db2.gz YCKYAYOZJGDQAX-UHFFFAOYSA-N 0 0 414.506 2.102 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)C1 ZINC000002624694 568788931 /nfs/dbraw/zinc/78/89/31/568788931.db2.gz WLZZXROTYZJZBQ-OAHLLOKOSA-N 0 0 410.426 2.491 50 0 HEAARN Cc1nn(C)c2c1nc(C)nc2N1CCN(C(=O)COc2c(C)cccc2C)CC1 ZINC000028559347 568790793 /nfs/dbraw/zinc/79/07/93/568790793.db2.gz IWOSNAVATUALID-UHFFFAOYSA-N 0 0 408.506 2.325 50 0 HEAARN Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC(=O)NCc3ccccc3)ccc12 ZINC000002644587 568794538 /nfs/dbraw/zinc/79/45/38/568794538.db2.gz FWCPRLKWKOGKAO-UHFFFAOYSA-N 0 0 424.409 2.049 50 0 HEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(OC)c(OC)c1 ZINC000002647409 568795287 /nfs/dbraw/zinc/79/52/87/568795287.db2.gz DVMKOUOHKKLIRR-QGZVFWFLSA-N 0 0 404.488 2.419 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c1C ZINC000002664584 568800087 /nfs/dbraw/zinc/80/00/87/568800087.db2.gz QCSYMGBENDAXPN-JOCHJYFZSA-N 0 0 409.442 2.384 50 0 HEAARN C[C@@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1cccc(Br)c1)CS2 ZINC000002725920 568803861 /nfs/dbraw/zinc/80/38/61/568803861.db2.gz RIJWLHBSAFZPOI-BLLLJJGKSA-N 0 0 413.293 2.385 50 0 HEAARN CCOc1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1OC ZINC000005839733 568825530 /nfs/dbraw/zinc/82/55/30/568825530.db2.gz REWDKIUJYJISSC-UHFFFAOYSA-N 0 0 418.421 2.487 50 0 HEAARN COc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000005840014 568825545 /nfs/dbraw/zinc/82/55/45/568825545.db2.gz FJCICLYPPXOJJK-UHFFFAOYSA-N 0 0 418.471 2.275 50 0 HEAARN Cc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C1CCCCC1 ZINC000005865330 568826627 /nfs/dbraw/zinc/82/66/27/568826627.db2.gz VHQDAIGGAIEMTA-UHFFFAOYSA-N 0 0 409.537 2.470 50 0 HEAARN O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1c(Cl)cccc1Cl ZINC000005875164 568827532 /nfs/dbraw/zinc/82/75/32/568827532.db2.gz VHWMVVSNGGFWLG-UHFFFAOYSA-N 0 0 414.245 2.340 50 0 HEAARN COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)NCc1ccccc1)c2=O ZINC000002952062 568829293 /nfs/dbraw/zinc/82/92/93/568829293.db2.gz DKPHTOFIEPUZPL-UHFFFAOYSA-N 0 0 423.469 2.353 50 0 HEAARN Cc1ccnc(-n2c(SCC(=O)NC(=O)NC(C)C)nc3ccccc3c2=O)c1 ZINC000005922562 568829753 /nfs/dbraw/zinc/82/97/53/568829753.db2.gz GJSXFPPRQDRHSP-UHFFFAOYSA-N 0 0 411.487 2.415 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3)c2)C[C@@H](C)O1 ZINC000005938984 568830809 /nfs/dbraw/zinc/83/08/09/568830809.db2.gz JLWGYPFIGCSTPD-IAGOWNOFSA-N 0 0 418.515 2.293 50 0 HEAARN COc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000005937730 568830993 /nfs/dbraw/zinc/83/09/93/568830993.db2.gz DLLWAKUOFDIDSL-UHFFFAOYSA-N 0 0 420.487 2.124 50 0 HEAARN C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(c2ccccc2Cl)CC1 ZINC000057406238 568832803 /nfs/dbraw/zinc/83/28/03/568832803.db2.gz DLZVPWXFBXLPLW-CQSZACIVSA-N 0 0 422.938 2.137 50 0 HEAARN CCn1c(CCC(=O)Nc2nccs2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000006017551 568835357 /nfs/dbraw/zinc/83/53/57/568835357.db2.gz RZVXRVMKZBPESX-UHFFFAOYSA-N 0 0 407.521 2.334 50 0 HEAARN O=C(Cn1c2ccsc2c(=O)n(Cc2ccccc2F)c1=O)N1CCCCC1 ZINC000057426780 568835571 /nfs/dbraw/zinc/83/55/71/568835571.db2.gz ZVLHDQAJOSWTQT-UHFFFAOYSA-N 0 0 401.463 2.425 50 0 HEAARN O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000012520031 568840988 /nfs/dbraw/zinc/84/09/88/568840988.db2.gz SCTIJYGQDHNEAJ-UHFFFAOYSA-N 0 0 402.501 2.285 50 0 HEAARN CCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O ZINC000057485866 568841877 /nfs/dbraw/zinc/84/18/77/568841877.db2.gz RZHXOWJKMJRTNW-UHFFFAOYSA-N 0 0 401.444 2.045 50 0 HEAARN Cc1ccc(C(=O)N2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)cc1C ZINC000057486186 568841943 /nfs/dbraw/zinc/84/19/43/568841943.db2.gz FXSZRCABNYQZTI-UHFFFAOYSA-N 0 0 409.486 2.106 50 0 HEAARN CN(C(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)C1CCCCC1 ZINC000057520214 568849420 /nfs/dbraw/zinc/84/94/20/568849420.db2.gz XSIPJSZZYKGDJS-UHFFFAOYSA-N 0 0 414.535 2.438 50 0 HEAARN Cc1ccc(C)c(-n2ccnc2SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c1 ZINC000012544581 568849835 /nfs/dbraw/zinc/84/98/35/568849835.db2.gz CWLCPSSKJWGRES-UHFFFAOYSA-N 0 0 424.530 2.419 50 0 HEAARN CCOC(=O)c1cccc(NC(=O)Cn2c3ccccc3n3c(CC)nnc3c2=O)c1 ZINC000057522847 568850300 /nfs/dbraw/zinc/85/03/00/568850300.db2.gz MCBJYNZWMQSZRQ-UHFFFAOYSA-N 0 0 419.441 2.422 50 0 HEAARN Cc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(C)c2=O)c(Br)c1 ZINC000057525723 568850590 /nfs/dbraw/zinc/85/05/90/568850590.db2.gz DQBUQVGCBDIBRB-UHFFFAOYSA-N 0 0 402.248 2.410 50 0 HEAARN O=C(C1CCC(CNS(=O)(=O)c2ccccc2)CC1)N1CCC2(CC1)OCCO2 ZINC000003053906 568851699 /nfs/dbraw/zinc/85/16/99/568851699.db2.gz WHWCDYXWQKYBNT-UHFFFAOYSA-N 0 0 422.547 2.137 50 0 HEAARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC2=NCCS2)cc1 ZINC000003307376 568853481 /nfs/dbraw/zinc/85/34/81/568853481.db2.gz WPENHYQJKVCWCB-UHFFFAOYSA-N 0 0 405.501 2.353 50 0 HEAARN CC(=O)Nc1ccc2c(COC(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)cc(=O)oc2c1 ZINC000057704275 568858696 /nfs/dbraw/zinc/85/86/96/568858696.db2.gz PYHTWUJMHXCMPK-MGPUTAFESA-N 0 0 416.455 2.249 50 0 HEAARN CCOc1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000057738454 568859157 /nfs/dbraw/zinc/85/91/57/568859157.db2.gz VAPXIRMJNMUIGK-UXHICEINSA-N 0 0 418.490 2.239 50 0 HEAARN Cc1ccc(N2C(=O)CN(CCc3ccccc3F)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000057747597 568859339 /nfs/dbraw/zinc/85/93/39/568859339.db2.gz ZZKKUGSESLDCKW-VQTJNVASSA-N 0 0 402.491 2.191 50 0 HEAARN Cc1cc(=NC(=O)CCc2ncc(-c3ccccc3)o2)n([C@H]2CCS(=O)(=O)C2)[nH]1 ZINC000334159233 568863228 /nfs/dbraw/zinc/86/32/28/568863228.db2.gz TVRBSJXEKXMPAK-INIZCTEOSA-N 0 0 414.487 2.199 50 0 HEAARN COc1cccc2cc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)c(=O)oc21 ZINC000003222088 568863769 /nfs/dbraw/zinc/86/37/69/568863769.db2.gz 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COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC2)c1 ZINC000007990785 568967004 /nfs/dbraw/zinc/96/70/04/568967004.db2.gz VIIIVUMLVQDOFI-UHFFFAOYSA-N 0 0 404.488 2.301 50 0 HEAARN COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 ZINC000008075132 568972104 /nfs/dbraw/zinc/97/21/04/568972104.db2.gz IJWQBKSFOLHGRX-UHFFFAOYSA-N 0 0 407.467 2.050 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(C)cc3)CC2)cc1 ZINC000008075102 568972146 /nfs/dbraw/zinc/97/21/46/568972146.db2.gz GUEZPKYNSUOOMZ-UHFFFAOYSA-N 0 0 403.504 2.220 50 0 HEAARN CC(C)CN(C(=O)CCNC(=O)c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 ZINC000008128566 568974934 /nfs/dbraw/zinc/97/49/34/568974934.db2.gz UINJGHQFEUFYAC-CQSZACIVSA-N 0 0 400.928 2.132 50 0 HEAARN O=C(Cn1c2ccccc2nc1C(F)(F)F)NN1C(=O)NC2(CCCCC2)C1=O ZINC000008134603 568976851 /nfs/dbraw/zinc/97/68/51/568976851.db2.gz XNZYKYHUZLWVRU-UHFFFAOYSA-N 0 0 409.368 2.341 50 0 HEAARN O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008135612 568976965 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Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(-n2cnnn2)cc1 ZINC000008395749 568999537 /nfs/dbraw/zinc/99/95/37/568999537.db2.gz SNHQBPCWFVSKOD-UHFFFAOYSA-N 0 0 412.475 2.008 50 0 HEAARN CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1Cc1ccccc1 ZINC000008404410 569001232 /nfs/dbraw/zinc/00/12/32/569001232.db2.gz DIWGINVZAXLOCJ-IBGZPJMESA-N 0 0 414.527 2.043 50 0 HEAARN Cc1cc(C)c(C(=O)[C@@H](C)OC(=O)CNC2=NS(=O)(=O)c3ccccc32)cc1C ZINC000006101091 569002130 /nfs/dbraw/zinc/00/21/30/569002130.db2.gz CIWCOUGMDKLEHH-OAHLLOKOSA-N 0 0 414.483 2.465 50 0 HEAARN Cc1cc(C)c(C(=O)[C@H](C)OC(=O)CNC2=NS(=O)(=O)c3ccccc32)cc1C ZINC000006101093 569002166 /nfs/dbraw/zinc/00/21/66/569002166.db2.gz CIWCOUGMDKLEHH-HNNXBMFYSA-N 0 0 414.483 2.465 50 0 HEAARN O=C(Cc1ccc2c(c1)OCCO2)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008429645 569002795 /nfs/dbraw/zinc/00/27/95/569002795.db2.gz URUJSDGGADJSGE-GOSISDBHSA-N 0 0 401.484 2.216 50 0 HEAARN CC(C)CCNC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O ZINC000067208232 569003523 /nfs/dbraw/zinc/00/35/23/569003523.db2.gz AQJQTEIFXBFUNI-UHFFFAOYSA-N 0 0 418.295 2.483 50 0 HEAARN CCCCN(CC)C(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1 ZINC000067225623 569004019 /nfs/dbraw/zinc/00/40/19/569004019.db2.gz IVMFCSVGGSGDDN-UHFFFAOYSA-N 0 0 402.524 2.295 50 0 HEAARN CCOc1ccc2[nH]c(SCC(=O)N3CC(=O)NC(=O)C34CCCCC4)nc2c1 ZINC000008458220 569004056 /nfs/dbraw/zinc/00/40/56/569004056.db2.gz VFKAYSFWYIJITH-UHFFFAOYSA-N 0 0 416.503 2.242 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NC1CCCCCC1 ZINC000085645540 569005491 /nfs/dbraw/zinc/00/54/91/569005491.db2.gz YUUVJSXGINOYFA-UHFFFAOYSA-N 0 0 407.540 2.301 50 0 HEAARN COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3cccnc3)CC2)c1C ZINC000085648903 569005518 /nfs/dbraw/zinc/00/55/18/569005518.db2.gz BFGDPRXDYWAONZ-UHFFFAOYSA-N 0 0 412.490 2.372 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)Nc1ccncc1 ZINC000085648465 569005546 /nfs/dbraw/zinc/00/55/46/569005546.db2.gz CEMLAVPVMSOJCG-UHFFFAOYSA-N 0 0 416.507 2.276 50 0 HEAARN COc1ccc(CC(=O)N2CCN(c3ccc(=O)n(-c4ccc(C)cc4)n3)CC2)cc1 ZINC000085654708 569006697 /nfs/dbraw/zinc/00/66/97/569006697.db2.gz LCFJLPQJVXRKCL-UHFFFAOYSA-N 0 0 418.497 2.441 50 0 HEAARN O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCCCC1 ZINC000015786537 569007627 /nfs/dbraw/zinc/00/76/27/569007627.db2.gz BKKWKDVZKOVIQO-UHFFFAOYSA-N 0 0 413.971 2.488 50 0 HEAARN Cc1ccc(CN2CCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C[C@H]2CCO)o1 ZINC000104344311 569008340 /nfs/dbraw/zinc/00/83/40/569008340.db2.gz WIPCYHYBRZMSLP-OAQYLSRUSA-N 0 0 424.545 2.455 50 0 HEAARN CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000012849767 569010355 /nfs/dbraw/zinc/01/03/55/569010355.db2.gz TZTZWHAWCBJXKV-MRXNPFEDSA-N 0 0 422.528 2.132 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc(F)cc1)OCc1nc(-c2ccccc2)no1 ZINC000012856468 569011057 /nfs/dbraw/zinc/01/10/57/569011057.db2.gz KIYFWYQLWMXSMT-UHFFFAOYSA-N 0 0 405.407 2.288 50 0 HEAARN Cc1cc(C(=O)CN2C(=O)[C@@H]3CCCN3C2=O)c(C)n1Cc1ccc2c(c1)OCO2 ZINC000012858606 569011484 /nfs/dbraw/zinc/01/14/84/569011484.db2.gz PYNBTKGBGNIMRS-KRWDZBQOSA-N 0 0 409.442 2.491 50 0 HEAARN Cc1ncc(-c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)s2)o1 ZINC000015828219 569011816 /nfs/dbraw/zinc/01/18/16/569011816.db2.gz LMPWQTWDXWIYTR-UHFFFAOYSA-N 0 0 407.473 2.451 50 0 HEAARN COc1ccc(CCNC(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1 ZINC000015843116 569013923 /nfs/dbraw/zinc/01/39/23/569013923.db2.gz URKIHYAQKYUOCQ-UHFFFAOYSA-N 0 0 416.499 2.370 50 0 biogenic HEAARN COc1ccc(CCNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)cc1 ZINC000015858229 569014759 /nfs/dbraw/zinc/01/47/59/569014759.db2.gz OOFZUIMKJROUIA-UHFFFAOYSA-N 0 0 422.890 2.388 50 0 biogenic HEAARN Cc1ccc2nc(C)c(Cc3nnc(SCC(=O)NC(C)(C)C)n3C)c(=O)n2c1 ZINC000015859195 569015092 /nfs/dbraw/zinc/01/50/92/569015092.db2.gz FFXXCYVDLGLUOL-UHFFFAOYSA-N 0 0 414.535 2.037 50 0 HEAARN O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000035262641 569015637 /nfs/dbraw/zinc/01/56/37/569015637.db2.gz SWGKCGGOLAMSKZ-FQEVSTJZSA-N 0 0 417.506 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569016971 /nfs/dbraw/zinc/01/69/71/569016971.db2.gz YVQLCZYNYSDDOK-UHFFFAOYSA-N 0 0 400.456 2.122 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)NCCOc3ccccc3)CC2)c1 ZINC000012881054 569018062 /nfs/dbraw/zinc/01/80/62/569018062.db2.gz OACLHWXQUKSLSX-UHFFFAOYSA-N 0 0 417.531 2.398 50 0 HEAARN Cc1ccc(C(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000015881624 569018790 /nfs/dbraw/zinc/01/87/90/569018790.db2.gz JUYMJTSHLDOVHS-UHFFFAOYSA-N 0 0 401.532 2.040 50 0 HEAARN NC(=O)c1cccc(NC(=O)CCn2cnc3ccc(Br)cc3c2=O)c1 ZINC000012884008 569019399 /nfs/dbraw/zinc/01/93/99/569019399.db2.gz ZBLUYTSATDSPAI-UHFFFAOYSA-N 0 0 415.247 2.287 50 0 HEAARN O=C(COc1cccc(Cl)c1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000012888500 569019744 /nfs/dbraw/zinc/01/97/44/569019744.db2.gz BXIQESHXZCWEQZ-UHFFFAOYSA-N 0 0 418.906 2.133 50 0 HEAARN COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3cccc(OC)c3)[C@H]4C2=O)cc1 ZINC000015894245 569019976 /nfs/dbraw/zinc/01/99/76/569019976.db2.gz ZTZTWLCKGWFFER-MDAIXWLXSA-N 0 0 420.465 2.307 50 0 biogenic HEAARN NS(=O)(=O)c1ccc(CNC(=O)c2cccc(OCc3cscn3)c2)cc1 ZINC000012892480 569020172 /nfs/dbraw/zinc/02/01/72/569020172.db2.gz VVGXSPCYPFQYMM-UHFFFAOYSA-N 0 0 403.485 2.300 50 0 HEAARN CN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)sc2C1 ZINC000012897193 569020361 /nfs/dbraw/zinc/02/03/61/569020361.db2.gz XLAGSERGQNIPSE-UHFFFAOYSA-N 0 0 406.533 2.168 50 0 HEAARN Cc1cc(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc(S(N)(=O)=O)c1C ZINC000012903764 569021011 /nfs/dbraw/zinc/02/10/11/569021011.db2.gz VNNLEHCRVUCTFT-UHFFFAOYSA-N 0 0 401.488 2.229 50 0 HEAARN CCn1c2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2nc(C)c1=O ZINC000012908831 569021698 /nfs/dbraw/zinc/02/16/98/569021698.db2.gz NOTPAAGQYFFWBH-UHFFFAOYSA-N 0 0 412.534 2.490 50 0 HEAARN COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3ccc(C)c(F)c3)CC2=O)c1 ZINC000012914416 569022144 /nfs/dbraw/zinc/02/21/44/569022144.db2.gz NUYMDMOWALWQFK-MRXNPFEDSA-N 0 0 413.449 2.042 50 0 HEAARN CS(=O)(=O)c1ccc(F)c(NC(=O)CCNC(=O)c2ccc(F)cc2F)c1 ZINC000012916965 569022413 /nfs/dbraw/zinc/02/24/13/569022413.db2.gz ANROALVHCLINFP-UHFFFAOYSA-N 0 0 400.378 2.266 50 0 HEAARN C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O ZINC000012920859 569023175 /nfs/dbraw/zinc/02/31/75/569023175.db2.gz FHZGQGKWWCPQJZ-DMZKTXOQSA-N 0 0 424.432 2.357 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc(F)cc1 ZINC000012923481 569023397 /nfs/dbraw/zinc/02/33/97/569023397.db2.gz NLSOHGKDGVMDRN-UHFFFAOYSA-N 0 0 417.506 2.259 50 0 HEAARN Cn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1C(F)(F)F ZINC000012925037 569023669 /nfs/dbraw/zinc/02/36/69/569023669.db2.gz LBMISPQGWZBSMQ-UHFFFAOYSA-N 0 0 421.489 2.077 50 0 HEAARN O=C(Nc1ccccc1OCC(F)(F)F)C1CCN(c2ccc3nnnn3n2)CC1 ZINC000026138023 569024949 /nfs/dbraw/zinc/02/49/49/569024949.db2.gz UBKFHFCHVMWKFE-UHFFFAOYSA-N 0 0 421.383 2.316 50 0 HEAARN O=C(c1ccco1)N1CCN(C(=O)C2CN(c3cc(-c4ccccc4)ncn3)C2)CC1 ZINC000575413810 569025002 /nfs/dbraw/zinc/02/50/02/569025002.db2.gz GAOAETAMPYFYKB-UHFFFAOYSA-N 0 0 417.469 2.157 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1C ZINC000012934570 569026081 /nfs/dbraw/zinc/02/60/81/569026081.db2.gz HCLLSSUHNPCYBT-UHFFFAOYSA-N 0 0 417.487 2.227 50 0 HEAARN NS(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)N2CCCCC2)c2ccccc2)cc1 ZINC000012939083 569028113 /nfs/dbraw/zinc/02/81/13/569028113.db2.gz VCYNOTVNNVVPMB-SFHVURJKSA-N 0 0 402.472 2.245 50 0 HEAARN NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCc1ccccc1OC(F)(F)F ZINC000012940050 569028207 /nfs/dbraw/zinc/02/82/07/569028207.db2.gz GAXPWQATPYSNOZ-INIZCTEOSA-N 0 0 407.392 2.114 50 0 HEAARN CCOC(=O)[C@H]1CCCN(Cc2nc(CC(=O)Nc3ccccc3OC)no2)C1 ZINC000012951095 569029576 /nfs/dbraw/zinc/02/95/76/569029576.db2.gz QSLRYWFAZBRIHH-AWEZNQCLSA-N 0 0 402.451 2.035 50 0 HEAARN CSc1ccccc1C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000016179707 569029739 /nfs/dbraw/zinc/02/97/39/569029739.db2.gz IQLCZCUCUGPHRX-UHFFFAOYSA-N 0 0 400.529 2.436 50 0 HEAARN Cc1cc(C)n(-c2cc(N3CC(C(=O)Nc4cccc5nsnc54)C3)ncn2)n1 ZINC000575610825 569032423 /nfs/dbraw/zinc/03/24/23/569032423.db2.gz YUEBAXHYOJQYMI-UHFFFAOYSA-N 0 0 406.475 2.359 50 0 HEAARN O=S(=O)(NC[C@](O)(c1ccccc1)C1CCOCC1)c1cccc2nsnc21 ZINC000575611588 569032472 /nfs/dbraw/zinc/03/24/72/569032472.db2.gz GLCIPHFUAMLFGA-IBGZPJMESA-N 0 0 419.528 2.284 50 0 HEAARN CC(C)c1nc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C2CCOCC2)cn1C ZINC000575613449 569032655 /nfs/dbraw/zinc/03/26/55/569032655.db2.gz SAZLSQIAWKGCTA-HXUWFJFHSA-N 0 0 407.536 2.136 50 0 HEAARN CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(c2ncccn2)CC1 ZINC000026537779 569032882 /nfs/dbraw/zinc/03/28/82/569032882.db2.gz DGYLGKQDNOPQDQ-QGZVFWFLSA-N 0 0 401.898 2.233 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)NCc1cccc(Cl)c1 ZINC000035361646 569033700 /nfs/dbraw/zinc/03/37/00/569033700.db2.gz YDRBKDTXENVIBV-UHFFFAOYSA-N 0 0 413.952 2.024 50 0 HEAARN CCc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cc(C(=O)OC)n(C)c1 ZINC000035375932 569034079 /nfs/dbraw/zinc/03/40/79/569034079.db2.gz SGYGJMAZHLQJCR-QGZVFWFLSA-N 0 0 419.503 2.166 50 0 HEAARN CC[C@H](C(=O)N1CCN(c2cccc(OC)c2)CC1)N1c2cc(C)nn2CCC1=O ZINC000035374325 569034239 /nfs/dbraw/zinc/03/42/39/569034239.db2.gz IRNBSRXKVPMXBN-LJQANCHMSA-N 0 0 411.506 2.064 50 0 HEAARN CCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)Nc1cccc(C)c1 ZINC000035374230 569034257 /nfs/dbraw/zinc/03/42/57/569034257.db2.gz FYDLMJIKROQYTC-UHFFFAOYSA-N 0 0 421.457 2.276 50 0 HEAARN Cn1c(=O)n(C2CCN(C(=O)Cc3noc4ccccc43)CC2)nc1C(F)(F)F ZINC000575614761 569035966 /nfs/dbraw/zinc/03/59/66/569035966.db2.gz GABYLYTXSKBKDL-UHFFFAOYSA-N 0 0 409.368 2.148 50 0 HEAARN Cn1c(=O)n(C2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1C(F)(F)F ZINC000575615567 569036215 /nfs/dbraw/zinc/03/62/15/569036215.db2.gz QLBVAGANBGFZIZ-UHFFFAOYSA-N 0 0 420.395 2.264 50 0 HEAARN Cc1nc2ccccn2c1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 ZINC000575615631 569036364 /nfs/dbraw/zinc/03/63/64/569036364.db2.gz RSTSXNKFTIWBIT-UHFFFAOYSA-N 0 0 408.384 2.034 50 0 HEAARN CC(C)NC(=O)CN1c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2CCC1=O ZINC000035428915 569036659 /nfs/dbraw/zinc/03/66/59/569036659.db2.gz BAWUSLBLINVTGQ-OAHLLOKOSA-N 0 0 407.536 2.054 50 0 HEAARN CCOc1ccc(N(C)C(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccccc2)cc1 ZINC000035431007 569037034 /nfs/dbraw/zinc/03/70/34/569037034.db2.gz CZFDURWDGTYZKV-GOSISDBHSA-N 0 0 402.472 2.428 50 0 HEAARN O=C1NC2(CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)N=C1c1cccc(F)c1 ZINC000035432686 569037054 /nfs/dbraw/zinc/03/70/54/569037054.db2.gz XTBXRQIVACWDTI-UHFFFAOYSA-N 0 0 423.416 2.204 50 0 HEAARN Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NCCc2ccccc2)cc1C ZINC000035431257 569037099 /nfs/dbraw/zinc/03/70/99/569037099.db2.gz OUZBRLQHPWJYAT-IBGZPJMESA-N 0 0 400.500 2.342 50 0 HEAARN O=C1NC2(CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)N=C1c1cccc(F)c1 ZINC000035445298 569037124 /nfs/dbraw/zinc/03/71/24/569037124.db2.gz SBAXTMIYLQEUOG-UHFFFAOYSA-N 0 0 423.416 2.204 50 0 HEAARN O=C(c1cnn(-c2ccccc2)n1)N1CCC[C@@H](n2cnc3ccccc3c2=O)C1 ZINC000575617237 569037295 /nfs/dbraw/zinc/03/72/95/569037295.db2.gz MXHUXFMBAHROHU-QGZVFWFLSA-N 0 0 400.442 2.455 50 0 HEAARN O=C(CCc1ccccc1)N1CCC(N2CCN(Cc3ccccc3)C(=O)C2=O)CC1 ZINC000035478928 569038586 /nfs/dbraw/zinc/03/85/86/569038586.db2.gz DICFRPICRWRYKX-UHFFFAOYSA-N 0 0 419.525 2.481 50 0 HEAARN Cc1nc(Cn2c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3oc2=O)no1 ZINC000035483839 569039624 /nfs/dbraw/zinc/03/96/24/569039624.db2.gz XLECVSOYBOIDLO-UHFFFAOYSA-N 0 0 414.443 2.155 50 0 HEAARN CCN(C)[C@@H](C(=O)NN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O)c1ccccc1 ZINC000225426987 569039888 /nfs/dbraw/zinc/03/98/88/569039888.db2.gz DJWVDIFUFDWXTE-GCJKJVERSA-N 0 0 410.474 2.186 50 0 HEAARN CCn1c2ccc(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)cc2sc1=O ZINC000035508386 569041009 /nfs/dbraw/zinc/04/10/09/569041009.db2.gz FXMKXMBQTBWUHR-UHFFFAOYSA-N 0 0 418.500 2.074 50 0 HEAARN O=C(Cn1nnc2ccccc21)Nc1cc(OCc2ccc3c(c2)OCO3)ncn1 ZINC000090593653 569041609 /nfs/dbraw/zinc/04/16/09/569041609.db2.gz UYRAXUMSHKMJJK-UHFFFAOYSA-N 0 0 404.386 2.168 50 0 HEAARN O=C(COc1ccc(F)cc1)N1CCN(c2ccc(=O)n(-c3ccccc3)n2)CC1 ZINC000035534563 569043414 /nfs/dbraw/zinc/04/34/14/569043414.db2.gz LFRLQQGXSYQYHE-UHFFFAOYSA-N 0 0 408.433 2.099 50 0 HEAARN COc1ccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000035534952 569043522 /nfs/dbraw/zinc/04/35/22/569043522.db2.gz QJNVFTUCUXVOSW-MRXNPFEDSA-N 0 0 418.471 2.331 50 0 HEAARN Cc1nc(-c2cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCCC4)C3)c(C)s2)no1 ZINC000035555343 569044717 /nfs/dbraw/zinc/04/47/17/569044717.db2.gz DJUIOPLKFRTMTC-AWEZNQCLSA-N 0 0 424.548 2.438 50 0 HEAARN COc1cccc(NC(=O)NCCNC(=O)c2ccc(NC(C)=O)cc2)c1OC ZINC000035595027 569045522 /nfs/dbraw/zinc/04/55/22/569045522.db2.gz QDJDPAHXPQFGEN-UHFFFAOYSA-N 0 0 400.435 2.214 50 0 HEAARN O=C(CNS(=O)(=O)c1ccc(Cl)s1)N1CCO[C@H](c2ccccc2)C1 ZINC000035594966 569045549 /nfs/dbraw/zinc/04/55/49/569045549.db2.gz YCJUIQLQVXJTIT-ZDUSSCGKSA-N 0 0 400.909 2.280 50 0 HEAARN C[C@H](OC(=O)CNS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000006366014 569046055 /nfs/dbraw/zinc/04/60/55/569046055.db2.gz RHNUYCFMQJDFKJ-NSHDSACASA-N 0 0 414.842 2.328 50 0 HEAARN CC1=NN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)[C@@](O)(C(F)F)C1 ZINC000006395287 569046631 /nfs/dbraw/zinc/04/66/31/569046631.db2.gz WUPVLSBOQLIAJT-JTQLQIEISA-N 0 0 405.121 2.377 50 0 HEAARN O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000012981977 569047281 /nfs/dbraw/zinc/04/72/81/569047281.db2.gz OVFTZJFMXDDAOI-CHWSQXEVSA-N 0 0 419.363 2.176 50 0 HEAARN COc1ccccc1OCCNC(=O)CSc1nnnn1Cc1cccs1 ZINC000012989046 569047549 /nfs/dbraw/zinc/04/75/49/569047549.db2.gz MLRPOIVSRIJZAD-UHFFFAOYSA-N 0 0 405.505 2.079 50 0 HEAARN CC(C)n1ncc2cc(NC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)cnc21 ZINC000013000745 569049406 /nfs/dbraw/zinc/04/94/06/569049406.db2.gz BBZANCPBYFHZFU-KRWDZBQOSA-N 0 0 409.425 2.210 50 0 HEAARN COc1ccccc1OCCNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000013005445 569049625 /nfs/dbraw/zinc/04/96/25/569049625.db2.gz GFVLOKDQBNJEJR-OAHLLOKOSA-N 0 0 412.442 2.015 50 0 HEAARN O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000013009217 569049996 /nfs/dbraw/zinc/04/99/96/569049996.db2.gz NZPKFGQUPYPILP-UHFFFAOYSA-N 0 0 401.466 2.491 50 0 HEAARN COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1 ZINC000013014996 569050817 /nfs/dbraw/zinc/05/08/17/569050817.db2.gz BVFIXAFEURJBAZ-UHFFFAOYSA-N 0 0 419.455 2.355 50 0 HEAARN CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000007003175 569051722 /nfs/dbraw/zinc/05/17/22/569051722.db2.gz HMHKWMIVLBYFNH-UHFFFAOYSA-N 0 0 402.472 2.344 50 0 HEAARN O=C(CCS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CC2)NCc1ccc(F)cc1 ZINC000007007274 569051746 /nfs/dbraw/zinc/05/17/46/569051746.db2.gz OAJMCPXTLFIHSR-UHFFFAOYSA-N 0 0 416.474 2.141 50 0 HEAARN O=C([C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(O)CC1 ZINC000245255420 569055482 /nfs/dbraw/zinc/05/54/82/569055482.db2.gz HOGMVMMNUIBLHY-SHTZXODSSA-N 0 0 414.955 2.408 50 0 HEAARN O=C([C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC[C@H]1CO ZINC000245256584 569055546 /nfs/dbraw/zinc/05/55/46/569055546.db2.gz RRIJLIXAHJTVJL-ZOBUZTSGSA-N 0 0 414.955 2.408 50 0 HEAARN CN(CC1(O)CCCC1)C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000089340173 569058636 /nfs/dbraw/zinc/05/86/36/569058636.db2.gz KSXNLXLCDIHNAV-UHFFFAOYSA-N 0 0 416.490 2.129 50 0 HEAARN COc1ccccc1C(=O)NCCC(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1 ZINC000089374719 569058973 /nfs/dbraw/zinc/05/89/73/569058973.db2.gz OYDIDWSIVYWFPB-LAUBAEHRSA-N 0 0 413.449 2.042 50 0 HEAARN COC(=O)[C@@H]1C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC ZINC000004026693 569060799 /nfs/dbraw/zinc/06/07/99/569060799.db2.gz AKYNJSOECBBYGA-NJAFHUGGSA-N 0 0 416.455 2.319 50 0 biogenic HEAARN Oc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1O ZINC000252624180 569060913 /nfs/dbraw/zinc/06/09/13/569060913.db2.gz PILGXECIUYZKGN-UHFFFAOYSA-N 0 0 407.434 2.309 50 0 HEAARN CC(C)CN(C(=O)COC(=O)c1ccc2ncsc2c1)[C@H]1CCS(=O)(=O)C1 ZINC000006507806 569061789 /nfs/dbraw/zinc/06/17/89/569061789.db2.gz KWESFUGUAABMNM-AWEZNQCLSA-N 0 0 410.517 2.125 50 0 HEAARN CCCCn1c2nc(CCC(=O)Nc3nccs3)n(CC(C)C)c2c(=O)[nH]c1=O 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/nfs/dbraw/zinc/27/62/92/569276292.db2.gz QSRXFSSKEIZYGD-LJQANCHMSA-N 0 0 403.429 2.483 50 0 HEAARN O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)NC[C@H]1CCCO1 ZINC000017189850 569276437 /nfs/dbraw/zinc/27/64/37/569276437.db2.gz XAVIZVGQAHUSKB-OAHLLOKOSA-N 0 0 417.556 2.327 50 0 HEAARN CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCO)CC(=O)N21 ZINC000002108901 569283779 /nfs/dbraw/zinc/28/37/79/569283779.db2.gz DVVSYAZDRPABDL-CVDCTZTESA-N 0 0 419.481 2.244 50 0 biogenic HEAARN COCCn1c2ccccc2nc1[C@@H](C)NC(=O)CCn1nnc2ccccc2c1=O ZINC000252485796 569289281 /nfs/dbraw/zinc/28/92/81/569289281.db2.gz HEPKEMCBWLJKCE-OAHLLOKOSA-N 0 0 420.473 2.055 50 0 HEAARN CCCCCNC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(C)C ZINC000002149883 569289908 /nfs/dbraw/zinc/28/99/08/569289908.db2.gz ZRQVVQQPODSECX-UWVAXJGDSA-N 0 0 402.539 2.308 50 0 biogenic HEAARN CCOC(=O)N1[C@H]2C=C(C)[C@@H]([C@@H]3[C@H](C)C(=O)N31)N(C(=O)OCc1ccccc1)O2 ZINC000252496548 569290985 /nfs/dbraw/zinc/29/09/85/569290985.db2.gz 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Cc1ccc(NC(=O)[C@@H](C)N2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1 ZINC000037470501 569300519 /nfs/dbraw/zinc/30/05/19/569300519.db2.gz UBSKPXNESAOLGR-HSALFYBXSA-N 0 0 400.567 2.444 50 0 HEAARN COc1ccc(S(=O)(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1NC(C)=O ZINC000007685453 569300712 /nfs/dbraw/zinc/30/07/12/569300712.db2.gz STZRIXKAXKUBKU-CQSZACIVSA-N 0 0 406.460 2.114 50 0 HEAARN CN1CCN(C(=O)c2ccccc2N2CCC(NC(=O)c3ccccc3)CC2)CC1 ZINC000037524323 569303544 /nfs/dbraw/zinc/30/35/44/569303544.db2.gz LHHHIOVXTGTXOR-UHFFFAOYSA-N 0 0 406.530 2.473 50 0 HEAARN O=C(CNC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O)Nc1ccccc1 ZINC000037578978 569307670 /nfs/dbraw/zinc/30/76/70/569307670.db2.gz HUMWVDAZNRUTEJ-UHFFFAOYSA-N 0 0 417.469 2.298 50 0 HEAARN Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2cc(F)ccc2F)cc1 ZINC000007779193 569309174 /nfs/dbraw/zinc/30/91/74/569309174.db2.gz HNBPZAJUBXSVFP-GFCCVEGCSA-N 0 0 412.414 2.122 50 0 HEAARN Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000007814100 569312434 /nfs/dbraw/zinc/31/24/34/569312434.db2.gz NUQKRSUTGUFAOA-UHFFFAOYSA-N 0 0 401.488 2.133 50 0 HEAARN C=C1c2cc3c(cc2C[C@@H]2N1C(=O)[C@H](C)N1C(=O)c4ccccc4[C@]21O)OCCCO3 ZINC000004090392 569321442 /nfs/dbraw/zinc/32/14/42/569321442.db2.gz UXSPXGUJOHSEOX-WVRMYWEISA-N 0 0 418.449 2.275 50 0 biogenic HEAARN CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)cc1 ZINC000253406906 569366103 /nfs/dbraw/zinc/36/61/03/569366103.db2.gz VFYYDYDERGLSIH-NEWSRXKRSA-N 0 0 424.563 2.105 50 0 HEAARN CCOC(=O)C1=C(CN2CCCC[C@@H]2C)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000054979054 569372937 /nfs/dbraw/zinc/37/29/37/569372937.db2.gz UUAOBMKNZCBXPM-ORAYPTAESA-N 0 0 401.463 2.461 50 0 HEAARN CCCCOc1ccc(CC(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1 ZINC000002322125 569375138 /nfs/dbraw/zinc/37/51/38/569375138.db2.gz VNLGNTDTXROBJV-UHFFFAOYSA-N 0 0 424.453 2.321 50 0 HEAARN O=S(=O)(NC[C@@H](O)c1ccc2c(c1)OCCO2)c1ccccc1Br ZINC000253472690 569381696 /nfs/dbraw/zinc/38/16/96/569381696.db2.gz ONHVGYIIDYANNE-CYBMUJFWSA-N 0 0 414.277 2.232 50 0 HEAARN COc1cc(C(=O)OCC(=O)NC(=O)Nc2ccccc2F)cc2c1OCCO2 ZINC000007939419 569385338 /nfs/dbraw/zinc/38/53/38/569385338.db2.gz QUXGPQJITGHXPO-UHFFFAOYSA-N 0 0 404.350 2.111 50 0 HEAARN Cn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1cc2ccccc2oc1=O ZINC000009444897 569392853 /nfs/dbraw/zinc/39/28/53/569392853.db2.gz AUZBKALSUZPLAD-VXPUYCOJSA-N 0 0 414.464 2.491 50 0 HEAARN O=C(Cn1c2ccccc2nc1[C@H]1CC(=O)N(Cc2ccccc2)C1)N1CCOCC1 ZINC000027755938 569393094 /nfs/dbraw/zinc/39/30/94/569393094.db2.gz JZEPZJQASZWEDB-IBGZPJMESA-N 0 0 418.497 2.411 50 0 HEAARN COc1cc([C@@H]2NC(=O)N[C@](O)(c3ccccc3)[C@@H]2C(=O)C(F)(F)F)ccc1O ZINC000027753880 569393097 /nfs/dbraw/zinc/39/30/97/569393097.db2.gz YPOSNIYVMPLNED-MPGHIAIKSA-N 0 0 410.348 2.348 50 0 HEAARN O=C(CNC(=O)c1cccc(Br)c1)NCCc1nc2ccccc2[nH]1 ZINC000002414685 569397168 /nfs/dbraw/zinc/39/71/68/569397168.db2.gz KRCRLAXHOVRZED-UHFFFAOYSA-N 0 0 401.264 2.414 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)NC3CCCC3)CC2=O)c(OC)c1 ZINC000012851822 569404099 /nfs/dbraw/zinc/40/40/99/569404099.db2.gz VMWMRYIYKWDTGH-ZIAGYGMSSA-N 0 0 404.463 2.047 50 0 HEAARN Cc1nn(-c2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn2)c(C)c1C ZINC000013009016 569407122 /nfs/dbraw/zinc/40/71/22/569407122.db2.gz PSXPXVBLTYMKNY-UHFFFAOYSA-N 0 0 420.473 2.279 50 0 HEAARN CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2C)cc1 ZINC000013372035 569413071 /nfs/dbraw/zinc/41/30/71/569413071.db2.gz HOBLLBKKLRZUDI-PMACEKPBSA-N 0 0 423.556 2.123 50 0 HEAARN Cc1cc(=O)c(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nn1-c1ccccc1 ZINC000007959718 569414374 /nfs/dbraw/zinc/41/43/74/569414374.db2.gz SKDHMUFGZIOAJO-UHFFFAOYSA-N 0 0 412.471 2.044 50 0 HEAARN O=C(Cc1csc(-c2cccnc2)n1)N1CCN(C(=O)c2cccc(O)c2)CC1 ZINC000078729328 569420009 /nfs/dbraw/zinc/42/00/09/569420009.db2.gz RWGFDJVDXINIFP-UHFFFAOYSA-N 0 0 408.483 2.438 50 0 HEAARN C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)N3CC[C@@](C)(O)C3)ccc2Cl)C1 ZINC000079000031 569423426 /nfs/dbraw/zinc/42/34/26/569423426.db2.gz JVGHJGXAIBBDMO-FZKQIMNGSA-N 0 0 400.928 2.358 50 0 HEAARN CCOC(=O)/C=C/c1ccc(NC(=O)NCC(C)(C)N2CCS(=O)CC2)cc1 ZINC000079021117 569424318 /nfs/dbraw/zinc/42/43/18/569424318.db2.gz LNRWGVARFYPTBB-JXMROGBWSA-N 0 0 407.536 2.227 50 0 HEAARN CSc1nc(C(C)(C)C)nc(C)c1C(=O)N1CCN(C(=O)c2cnccn2)CC1 ZINC000079107728 569427784 /nfs/dbraw/zinc/42/77/84/569427784.db2.gz XCXKFUIGWPLHFH-UHFFFAOYSA-N 0 0 414.535 2.193 50 0 HEAARN CCCn1c2ccccc2nc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1=O ZINC000065113139 571047129 /nfs/dbraw/zinc/04/71/29/571047129.db2.gz SLLBRUCTKOZLJX-UHFFFAOYSA-N 0 0 420.469 2.498 50 0 HEAARN Cc1nc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)n(CC(C)C)c1C ZINC000008483901 571055103 /nfs/dbraw/zinc/05/51/03/571055103.db2.gz ZNFDTISVVONAAH-UHFFFAOYSA-N 0 0 406.552 2.436 50 0 HEAARN COc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3cccnc3)n2)cc1 ZINC000038670745 571059775 /nfs/dbraw/zinc/05/97/75/571059775.db2.gz BUTHUSUXYJLNDJ-UHFFFAOYSA-N 0 0 414.491 2.323 50 0 HEAARN CCOC(=O)N1CCc2nn(CC(=O)Nc3cc(Cl)ccc3OC)c(=O)cc2C1 ZINC000067318980 571076606 /nfs/dbraw/zinc/07/66/06/571076606.db2.gz DKXPABWIRLTGIY-UHFFFAOYSA-N 0 0 420.853 2.059 50 0 HEAARN CCOC(=O)N1CCc2nn(CC(=O)Nc3ccc(Cl)cc3F)c(=O)cc2C1 ZINC000067318965 571076638 /nfs/dbraw/zinc/07/66/38/571076638.db2.gz WKFIJQWUUZMASU-UHFFFAOYSA-N 0 0 408.817 2.189 50 0 HEAARN COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)c1C ZINC000067322481 571078321 /nfs/dbraw/zinc/07/83/21/571078321.db2.gz KUWSBKISOAWHSC-UHFFFAOYSA-N 0 0 423.429 2.257 50 0 HEAARN CCc1cc(=O)oc2cc(O[C@H](C)C(=O)NCCSc3nncn3C)ccc12 ZINC000670472267 571079418 /nfs/dbraw/zinc/07/94/18/571079418.db2.gz UMSWFHKKKSMHNA-GFCCVEGCSA-N 0 0 402.476 2.160 50 0 HEAARN COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 ZINC000008598761 571088855 /nfs/dbraw/zinc/08/88/55/571088855.db2.gz OOJVTMMROABFJC-UHFFFAOYSA-N 0 0 417.487 2.277 50 0 HEAARN CCOC(=O)c1noc2nc(C)n(CC(=O)Nc3cc(Cl)ccc3OC)c(=O)c12 ZINC000008610309 571094469 /nfs/dbraw/zinc/09/44/69/571094469.db2.gz KAGYSGQTBPPUPP-UHFFFAOYSA-N 0 0 420.809 2.170 50 0 HEAARN CCc1ccccc1NC(=O)CSc1nnc(-c2nonc2NC(C)=O)n1C ZINC000008614159 571095755 /nfs/dbraw/zinc/09/57/55/571095755.db2.gz LKAZUIKWGXLYAB-UHFFFAOYSA-N 0 0 401.452 2.117 50 0 HEAARN C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)C1=O ZINC000008634516 571097228 /nfs/dbraw/zinc/09/72/28/571097228.db2.gz DREMDEPPRACXER-GOSISDBHSA-N 0 0 403.341 2.414 50 0 HEAARN Cc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1 ZINC000008685179 571101701 /nfs/dbraw/zinc/10/17/01/571101701.db2.gz NVWRHHBACWQVRI-UHFFFAOYSA-N 0 0 423.545 2.494 50 0 HEAARN CC[C@]1(C)NC(=O)N(CC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)C1=O ZINC000008761905 571114022 /nfs/dbraw/zinc/11/40/22/571114022.db2.gz BYWZSTDVTIPUGN-NRFANRHFSA-N 0 0 410.478 2.331 50 0 HEAARN O=C1NC2(CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1Cc1ccccc1 ZINC000008769360 571116628 /nfs/dbraw/zinc/11/66/28/571116628.db2.gz HSRSUBLUFICSIY-UHFFFAOYSA-N 0 0 417.462 2.101 50 0 HEAARN CC(C)[C@H](C(=O)OCC(=O)NCc1cccs1)N1C(=O)c2ccccc2C1=O ZINC000039655582 571133965 /nfs/dbraw/zinc/13/39/65/571133965.db2.gz GZCCMZQZVSTSIP-QGZVFWFLSA-N 0 0 400.456 2.228 50 0 HEAARN COc1cccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1 ZINC000039655792 571133983 /nfs/dbraw/zinc/13/39/83/571133983.db2.gz KQSSQHUTBKLFGA-LJQANCHMSA-N 0 0 410.426 2.498 50 0 HEAARN COc1ccc(C(=O)N[C@@H](C(=O)OCc2cc(=O)n3ccsc3n2)C(C)C)cc1 ZINC000039656410 571134076 /nfs/dbraw/zinc/13/40/76/571134076.db2.gz LIRUYZVSYNDFPY-QGZVFWFLSA-N 0 0 415.471 2.262 50 0 HEAARN CCCCN1C(=O)C[C@H](C(=O)NCCCN2CCOCC2)[C@@H]1c1ccc(OC)cc1 ZINC000040025430 571140270 /nfs/dbraw/zinc/14/02/70/571140270.db2.gz QCCWIXXONAUBMJ-UNMCSNQZSA-N 0 0 417.550 2.223 50 0 HEAARN O=C(CSc1nnnn1C1CCCC1)NC1CCN(C(=O)c2ccccc2)CC1 ZINC000040058942 571146303 /nfs/dbraw/zinc/14/63/03/571146303.db2.gz TYFNHYPUMYDPKV-UHFFFAOYSA-N 0 0 414.535 2.301 50 0 HEAARN COc1ccc(CCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1Br ZINC000040061088 571147206 /nfs/dbraw/zinc/14/72/06/571147206.db2.gz FVWABXHULBUGPT-UHFFFAOYSA-N 0 0 420.263 2.227 50 0 HEAARN CN(C(=O)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000040074020 571154241 /nfs/dbraw/zinc/15/42/41/571154241.db2.gz SQHWDWZEVWQSDS-HUUCEWRRSA-N 0 0 419.330 2.244 50 0 HEAARN O=C(CCN1C(=O)COc2ccccc21)N1CCC[C@@H]1c1nnc2n1CCCCC2 ZINC000040080232 571155550 /nfs/dbraw/zinc/15/55/50/571155550.db2.gz FYDLOQNGVSULAK-QGZVFWFLSA-N 0 0 409.490 2.484 50 0 HEAARN COCCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(Cn3cccn3)c2)cc1 ZINC000040081380 571156114 /nfs/dbraw/zinc/15/61/14/571156114.db2.gz RGSPASPTTSWXNO-UHFFFAOYSA-N 0 0 414.487 2.108 50 0 HEAARN CN1C(=O)C(=O)N(CN2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)C1=O ZINC000040083014 571156466 /nfs/dbraw/zinc/15/64/66/571156466.db2.gz DDFKWIFIBFYWRR-UHFFFAOYSA-N 0 0 416.478 2.050 50 0 HEAARN Cc1cc(C)n(-c2ccc(NC(=O)C3=NN(c4ccc(F)cc4)[C@@H](C(N)=O)C3)cn2)n1 ZINC000040088981 571159094 /nfs/dbraw/zinc/15/90/94/571159094.db2.gz AXZZDFMJBJLGPC-GOSISDBHSA-N 0 0 421.436 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CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O ZINC000002852850 557405479 /nfs/dbraw/zinc/40/54/79/557405479.db2.gz ACZSRTBXIOKJMH-UHFFFAOYSA-N 0 0 407.467 2.370 50 0 HEAARN COc1cccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)c1 ZINC000002869190 557414114 /nfs/dbraw/zinc/41/41/14/557414114.db2.gz OJEPIKXXHZJVQP-IBGZPJMESA-N 0 0 421.375 2.478 50 0 biogenic HEAARN CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)c(OC)c2)C1 ZINC000002886872 557422611 /nfs/dbraw/zinc/42/26/11/557422611.db2.gz VIPVAMSSKMRIBS-LLVKDONJSA-N 0 0 406.298 2.422 50 0 HEAARN COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O)c(OC)c1 ZINC000002991841 557437964 /nfs/dbraw/zinc/43/79/64/557437964.db2.gz IEESFUNMISBBHE-UHFFFAOYSA-N 0 0 404.554 2.118 50 0 HEAARN COc1cc(CN2CCn3nc(C(=O)NCc4ccccc4)cc3C2=O)cc(OC)c1 ZINC000034811340 557464332 /nfs/dbraw/zinc/46/43/32/557464332.db2.gz SGQHMVGZDWMVHR-UHFFFAOYSA-N 0 0 420.469 2.486 50 0 HEAARN O=c1cc(CN2CCN(S(=O)(=O)c3cccs3)CC2)c2ccc(O)cc2o1 ZINC000034898219 557480595 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ACQOJFYVXRPBOJ-VIZOYTHASA-N 0 0 409.398 2.264 50 0 HEAARN COCCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000004733542 557588877 /nfs/dbraw/zinc/58/88/77/557588877.db2.gz QOOGECCUMLIELL-VQTJNVASSA-N 0 0 413.474 2.162 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=S)Nc2cc(C(=O)OC)ccc2C(=O)OC)C1 ZINC000004741261 557590653 /nfs/dbraw/zinc/59/06/53/557590653.db2.gz SFPHAMCVJFOBCA-ZDUSSCGKSA-N 0 0 408.476 2.232 50 0 HEAARN Cc1nn(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(C)c1C ZINC000004988301 557621770 /nfs/dbraw/zinc/62/17/70/557621770.db2.gz OIRFDSRYMXFPLS-UHFFFAOYSA-N 0 0 404.536 2.040 50 0 HEAARN CCOC(=O)C1CCN(C(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)CC1 ZINC000005002206 557624019 /nfs/dbraw/zinc/62/40/19/557624019.db2.gz UALCILMAFSWREH-ZDUSSCGKSA-N 0 0 416.927 2.296 50 0 HEAARN COc1ccc(NC(=O)[C@@H]2C=C(O)NC(=Nc3nc(C)c4ccccc4n3)N2)cc1 ZINC000005175849 557638900 /nfs/dbraw/zinc/63/89/00/557638900.db2.gz BUXDCPVQRFUMFG-KRWDZBQOSA-N 0 0 404.430 2.242 50 0 HEAARN COCCCn1c(C(=O)NCc2cccnc2)cc2c1nc1c(C)cccn1c2=O ZINC000005307190 557644218 /nfs/dbraw/zinc/64/42/18/557644218.db2.gz WCFDCNWWHHIBLW-UHFFFAOYSA-N 0 0 405.458 2.319 50 0 HEAARN CCCC1C(=O)N=C(Sc2cc(O)n(-c3cc(OC)ccc3OC)c2O)NC1=O ZINC000005342214 557645789 /nfs/dbraw/zinc/64/57/89/557645789.db2.gz IHOBPUJYFPFKOX-AWEZNQCLSA-N 0 0 419.459 2.282 50 0 HEAARN COc1ccccc1CNC(=O)Cn1nc(-c2ccc(OC)c(OC)c2)ccc1=O ZINC000005388748 557650130 /nfs/dbraw/zinc/65/01/30/557650130.db2.gz XDCYOIMQIDWOOK-UHFFFAOYSA-N 0 0 409.442 2.253 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccn3)C2)cc1Cl ZINC000006492432 557705253 /nfs/dbraw/zinc/70/52/53/557705253.db2.gz BJNLPOZOVXWYFS-CQSZACIVSA-N 0 0 423.922 2.461 50 0 HEAARN O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022664410 557712140 /nfs/dbraw/zinc/71/21/40/557712140.db2.gz DBDHOQINTYUYPZ-GOSISDBHSA-N 0 0 422.485 2.048 50 0 HEAARN COc1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1OC ZINC000006800386 557721967 /nfs/dbraw/zinc/72/19/67/557721967.db2.gz GYUNJHFXOLIJAA-UHFFFAOYSA-N 0 0 407.473 2.267 50 0 HEAARN O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2 ZINC000002601712 557734725 /nfs/dbraw/zinc/73/47/25/557734725.db2.gz QUUSERLLSNQWDK-UHFFFAOYSA-N 0 0 415.471 2.357 50 0 HEAARN CCOC(=O)c1nnn([C@@H](CC)C(=O)Nc2ccc(OC)cc2)c1C(=O)OCC ZINC000002686869 557740329 /nfs/dbraw/zinc/74/03/29/557740329.db2.gz BSOZRKPQICGUOH-AWEZNQCLSA-N 0 0 404.423 2.230 50 0 HEAARN COc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)cc1 ZINC000002707145 557744133 /nfs/dbraw/zinc/74/41/33/557744133.db2.gz BZJCGWNQAVFPQL-UHFFFAOYSA-N 0 0 419.485 2.411 50 0 HEAARN COc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 ZINC000007608607 557751462 /nfs/dbraw/zinc/75/14/62/557751462.db2.gz CZQPNCMUEGEIRK-HNNXBMFYSA-N 0 0 404.488 2.207 50 0 HEAARN C[C@H]1CCC[C@H](C)N1C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000003007663 557781191 /nfs/dbraw/zinc/78/11/91/557781191.db2.gz CPYGTEBLIOFJQD-IRXDYDNUSA-N 0 0 411.502 2.472 50 0 HEAARN Cn1c2nc3n(c2c(=O)n(Cc2ccc(Cl)cc2)c1=O)CCN3Cc1ccco1 ZINC000003015566 557783410 /nfs/dbraw/zinc/78/34/10/557783410.db2.gz HEQJFXLNINGWPP-UHFFFAOYSA-N 0 0 411.849 2.212 50 0 HEAARN CCOC(=O)N1CCN([C@H](c2ccncc2)c2c(O)cc(C)n(CC)c2=O)CC1 ZINC000022697511 557784319 /nfs/dbraw/zinc/78/43/19/557784319.db2.gz ZUCQRRMRMWHFQA-LJQANCHMSA-N 0 0 400.479 2.141 50 0 HEAARN CCc1cc(=O)n(CC(=O)Nc2cccc(NC(C)=O)c2)c(-n2nc(C)cc2C)n1 ZINC000022698860 557793554 /nfs/dbraw/zinc/79/35/54/557793554.db2.gz BCGKXPWPLSIXPM-UHFFFAOYSA-N 0 0 408.462 2.205 50 0 HEAARN Cc1ccccc1-n1ncc2c1c(=O)n(CC(=O)N1C[C@@H](C)O[C@@H](C)C1)nc2C1CC1 ZINC000022768134 557814017 /nfs/dbraw/zinc/81/40/17/557814017.db2.gz AMAGVWAQEQUVEW-IYBDPMFKSA-N 0 0 421.501 2.404 50 0 HEAARN C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 ZINC000005803182 557818607 /nfs/dbraw/zinc/81/86/07/557818607.db2.gz FUGPYPIOAUWOPQ-NWDGAFQWSA-N 0 0 422.956 2.260 50 0 HEAARN O=C(c1ccco1)N1CCN([C@@H]2CC(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)CC1 ZINC000009012590 557819152 /nfs/dbraw/zinc/81/91/52/557819152.db2.gz CUMOVNDCLRGZLM-OAHLLOKOSA-N 0 0 421.375 2.388 50 0 HEAARN Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000009095692 557823794 /nfs/dbraw/zinc/82/37/94/557823794.db2.gz CJFAJUKYXYWGLG-UHFFFAOYSA-N 0 0 408.451 2.173 50 0 HEAARN CCOc1ccc2[nH]c(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)nc2c1 ZINC000009288401 557834575 /nfs/dbraw/zinc/83/45/75/557834575.db2.gz OISMGIGAHCKZQP-UHFFFAOYSA-N 0 0 420.516 2.018 50 0 HEAARN CCOC(=O)C1CCN(C(=O)Cn2ccn3nc(-c4ccc(C)cc4)cc3c2=O)CC1 ZINC000009321142 557836846 /nfs/dbraw/zinc/83/68/46/557836846.db2.gz OGMIYJFCJDAJBQ-UHFFFAOYSA-N 0 0 422.485 2.273 50 0 HEAARN COc1ccccc1NC(=O)Cn1c2ncccc2c(=O)n(Cc2ccccc2)c1=O ZINC000009830910 557850278 /nfs/dbraw/zinc/85/02/78/557850278.db2.gz NQJOQGLVLMXQIT-UHFFFAOYSA-N 0 0 416.437 2.254 50 0 HEAARN C[C@@H](C(=O)N1CCN(C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000019720256 558258685 /nfs/dbraw/zinc/25/86/85/558258685.db2.gz CSXZHQYIBUGDTK-KRWDZBQOSA-N 0 0 417.531 2.407 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H](C)C2)cc1 ZINC000011566448 558264347 /nfs/dbraw/zinc/26/43/47/558264347.db2.gz XDKVHDQHWSUBQV-KRWDZBQOSA-N 0 0 408.545 2.387 50 0 HEAARN O=C(NCCCn1ncc2ccccc21)[C@H]1CCC(=O)N(CCc2ccccn2)C1 ZINC000011665257 558268733 /nfs/dbraw/zinc/26/87/33/558268733.db2.gz IQGQXRQJHWCQDS-IBGZPJMESA-N 0 0 405.502 2.419 50 0 HEAARN CCOC(=O)CNC(=O)N1CCC[C@@](Cc2ccc(F)cc2F)(C(=O)OCC)C1 ZINC000011773959 558274567 /nfs/dbraw/zinc/27/45/67/558274567.db2.gz IYJAMQGDZZKABQ-FQEVSTJZSA-N 0 0 412.433 2.425 50 0 HEAARN COc1cc(CN2CCN(C(=O)COc3ccccc3)CC2)cc(OC)c1OC ZINC000019773750 558280549 /nfs/dbraw/zinc/28/05/49/558280549.db2.gz OZEHZANZHXUZLJ-UHFFFAOYSA-N 0 0 400.475 2.436 50 0 HEAARN CN(Cc1[nH]nc2c1CCCC2)Cc1c(C(=O)N2CCOCC2)nc2ccccn21 ZINC000011819665 558282983 /nfs/dbraw/zinc/28/29/83/558282983.db2.gz KYYPLPLHDROGCW-UHFFFAOYSA-N 0 0 408.506 2.041 50 0 HEAARN O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(Cl)cc1 ZINC000019819807 558290093 /nfs/dbraw/zinc/29/00/93/558290093.db2.gz GNCYBMPDKSSLQW-KRWDZBQOSA-N 0 0 424.906 2.421 50 0 HEAARN Cc1oc(-c2cc(F)ccc2F)nc1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000019839484 558293661 /nfs/dbraw/zinc/29/36/61/558293661.db2.gz BVONGYDWJJKALX-OAHLLOKOSA-N 0 0 411.474 2.233 50 0 HEAARN CN(c1cccc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1)S(C)(=O)=O ZINC000019840696 558294064 /nfs/dbraw/zinc/29/40/64/558294064.db2.gz YWWVDFRLFDBARL-UHFFFAOYSA-N 0 0 403.504 2.167 50 0 HEAARN COc1ccc(F)c(CN2CCc3nnc([C@H](C)NC(=O)c4cccnc4)n3CC2)c1 ZINC000019841172 558294349 /nfs/dbraw/zinc/29/43/49/558294349.db2.gz UBYMFODRBQIIMT-HNNXBMFYSA-N 0 0 424.480 2.370 50 0 HEAARN Cc1c(C(=O)N(C)C[C@@H](O)CO)sc2ncnc(NCCCc3ccccc3)c12 ZINC000011881109 558295114 /nfs/dbraw/zinc/29/51/14/558295114.db2.gz SYDHZQROPFSTRE-MRXNPFEDSA-N 0 0 414.531 2.470 50 0 HEAARN COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000019853343 558296196 /nfs/dbraw/zinc/29/61/96/558296196.db2.gz ZDOGKZDPGBIJQT-UHFFFAOYSA-N 0 0 403.504 2.160 50 0 HEAARN CCCS(=O)(=O)c1ncc(CN(C)Cc2nccn2CC)n1C[C@H]1CCCO1 ZINC000011936299 558300212 /nfs/dbraw/zinc/30/02/12/558300212.db2.gz GAANWNVNMZJYKZ-QGZVFWFLSA-N 0 0 409.556 2.094 50 0 HEAARN COc1ccc(N[C@H]2CCCN(C(=O)CN3C(=O)c4ccccc4C3=O)C2)cc1OC ZINC000011938576 558301760 /nfs/dbraw/zinc/30/17/60/558301760.db2.gz VGJDBIKLYMKFTL-INIZCTEOSA-N 0 0 423.469 2.403 50 0 HEAARN CN(CCC1CCOCC1)C(=O)C[C@@H]1C(=O)NCCN1CCCc1ccccc1 ZINC000011953462 558303333 /nfs/dbraw/zinc/30/33/33/558303333.db2.gz WVNMNVIOMTXLFE-OAQYLSRUSA-N 0 0 401.551 2.085 50 0 HEAARN O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)c1cccnc1Cl ZINC000019897322 558303763 /nfs/dbraw/zinc/30/37/63/558303763.db2.gz KUIAOMJYEHPIBN-UHFFFAOYSA-N 0 0 402.882 2.439 50 0 HEAARN CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(Cc3cccnc3)c(=O)n12 ZINC000019897635 558304229 /nfs/dbraw/zinc/30/42/29/558304229.db2.gz AKRNTZXJRSUMMP-UHFFFAOYSA-N 0 0 410.821 2.091 50 0 HEAARN Cc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000019905117 558305529 /nfs/dbraw/zinc/30/55/29/558305529.db2.gz HGMCJLVVJAVCPT-UHFFFAOYSA-N 0 0 401.532 2.273 50 0 HEAARN CCN1CCN(C(=O)c2ccc(-n3cc(NC(=O)c4ccoc4)cn3)cc2)[C@@H](C)C1=O ZINC000012000816 558308105 /nfs/dbraw/zinc/30/81/05/558308105.db2.gz YXADFKYCXMOZOZ-HNNXBMFYSA-N 0 0 421.457 2.410 50 0 HEAARN O[C@@H](COc1ccc2c(c1)CCC2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019958605 558315335 /nfs/dbraw/zinc/31/53/35/558315335.db2.gz CJJBYDGVCVMLSU-OAQYLSRUSA-N 0 0 410.514 2.462 50 0 HEAARN COCC[C@@H]1CCCCN1C(=O)C[C@]1(c2ccc(OC)cc2)CC(=O)N(C)C1=O ZINC000012055552 558315610 /nfs/dbraw/zinc/31/56/10/558315610.db2.gz OEKDREYDZRSRNS-JTSKRJEESA-N 0 0 402.491 2.129 50 0 HEAARN COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)c3cccc(C)n3)C2)cc1 ZINC000012075767 558319682 /nfs/dbraw/zinc/31/96/82/558319682.db2.gz TUUKWUZSQMBIGV-INIZCTEOSA-N 0 0 403.504 2.229 50 0 HEAARN COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)N2CCN(C)CC2)cc1OC ZINC000020023879 558321857 /nfs/dbraw/zinc/32/18/57/558321857.db2.gz GVTBPEKEVYXBAL-SAPNQHFASA-N 0 0 415.515 2.310 50 0 HEAARN NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 ZINC000020047691 558327846 /nfs/dbraw/zinc/32/78/46/558327846.db2.gz YWIHRCLHTPSUNO-UHFFFAOYSA-N 0 0 419.478 2.105 50 0 HEAARN CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2C ZINC000020168597 558343405 /nfs/dbraw/zinc/34/34/05/558343405.db2.gz PZGGRHUKRNPAAT-UHFFFAOYSA-N 0 0 409.442 2.206 50 0 HEAARN CN(CCCCN1CCOCC1)C(=O)CCc1nnc(CCc2ccccc2)o1 ZINC000020210859 558347463 /nfs/dbraw/zinc/34/74/63/558347463.db2.gz NSEFMDSFKJWGBE-UHFFFAOYSA-N 0 0 400.523 2.358 50 0 HEAARN CCOC(=O)c1ccc(CNC(=O)[C@H]2Cc3nc(NC(=O)CC)sc3C(=O)C2)o1 ZINC000012191258 558347565 /nfs/dbraw/zinc/34/75/65/558347565.db2.gz ULVUMEKQRAUGFP-JTQLQIEISA-N 0 0 419.459 2.323 50 0 HEAARN COc1ccc(-c2noc(C(=O)NCCNC(=O)c3ccccc3C)n2)cc1OC ZINC000020418408 558361479 /nfs/dbraw/zinc/36/14/79/558361479.db2.gz PZYFDPXELDUTMA-UHFFFAOYSA-N 0 0 410.430 2.222 50 0 HEAARN O=C(NCCn1nnc2ccccc21)[C@@H]1CCC(=O)N(CCCc2ccccc2)C1 ZINC000012298132 558368217 /nfs/dbraw/zinc/36/82/17/558368217.db2.gz KTSYYJWYDOQBGB-LJQANCHMSA-N 0 0 405.502 2.419 50 0 HEAARN CCCc1cc(CN(C)Cc2cnc(S(=O)(=O)CC3CC3)n2CCOC)[nH]n1 ZINC000012306830 558375549 /nfs/dbraw/zinc/37/55/49/558375549.db2.gz LVAVCLVUGUYRPI-UHFFFAOYSA-N 0 0 409.556 2.021 50 0 HEAARN O=C(c1cccnc1)[C@@H]1CCCN(c2nc3nonc3nc2N2CCSCC2)C1 ZINC000012314311 558377898 /nfs/dbraw/zinc/37/78/98/558377898.db2.gz XYUSZNUGUQQNCB-CQSZACIVSA-N 0 0 411.491 2.060 50 0 HEAARN COC(=O)c1cc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)ccc1Cl ZINC000020492688 558378730 /nfs/dbraw/zinc/37/87/30/558378730.db2.gz HMEIZSGYLMAYPT-INIZCTEOSA-N 0 0 424.862 2.292 50 0 HEAARN CCCS(=O)(=O)c1ncc(CN(C)CCC2CCOCC2)n1C[C@H]1CCCO1 ZINC000012317024 558380491 /nfs/dbraw/zinc/38/04/91/558380491.db2.gz HYVARAAILSIRAH-LJQANCHMSA-N 0 0 413.584 2.494 50 0 HEAARN O=C(NCCc1cnn(-c2ccccc2)c1)[C@H]1CCC(=O)N(CCc2ccccn2)C1 ZINC000012320344 558382276 /nfs/dbraw/zinc/38/22/76/558382276.db2.gz LAQMCXVCWSJXIU-FQEVSTJZSA-N 0 0 417.513 2.407 50 0 HEAARN COc1ccc(-c2csc(N3CCN(S(=O)(=O)N4CCCC4)CC3)n2)cc1 ZINC000012371038 558389291 /nfs/dbraw/zinc/38/92/91/558389291.db2.gz YBZYOJLFISBIQN-UHFFFAOYSA-N 0 0 408.549 2.281 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000012378028 558392597 /nfs/dbraw/zinc/39/25/97/558392597.db2.gz OIQGUIZGNRTBHJ-WPNIOXTASA-N 0 0 424.478 2.400 50 0 HEAARN Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(OCC(N)=O)cc1)SCC(=O)N2 ZINC000020718610 558402269 /nfs/dbraw/zinc/40/22/69/558402269.db2.gz OXNFLGBYADCIOB-QGZVFWFLSA-N 0 0 410.459 2.259 50 0 HEAARN O=C(CCC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)Nc1nccs1 ZINC000020727901 558405485 /nfs/dbraw/zinc/40/54/85/558405485.db2.gz VNTFLTLCUCILCB-UHFFFAOYSA-N 0 0 411.487 2.328 50 0 HEAARN CO[C@@H](c1nnc(CCC(=O)N2CCN(C3CCCC3)C(=O)C2)o1)c1ccccc1 ZINC000012438821 558410238 /nfs/dbraw/zinc/41/02/38/558410238.db2.gz RRRXMMSQRDJCLA-OAQYLSRUSA-N 0 0 412.490 2.351 50 0 HEAARN COCC(=O)N1CCC(Oc2ccc(C(=O)NCCCc3cccnc3)cc2)CC1 ZINC000012447957 558415205 /nfs/dbraw/zinc/41/52/05/558415205.db2.gz CNUIWUQSAFAKTB-UHFFFAOYSA-N 0 0 411.502 2.460 50 0 HEAARN Cc1cc(C)cc(N2C(=O)N(CC(=O)N3CCCCCC3)[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000020848516 558417368 /nfs/dbraw/zinc/41/73/68/558417368.db2.gz HXGHXLNWULCGNJ-RTBURBONSA-N 0 0 419.547 2.114 50 0 HEAARN Cc1ccc(NC(=O)[C@@H](C)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1F ZINC000022931395 558419689 /nfs/dbraw/zinc/41/96/89/558419689.db2.gz NNQWAPGXPIXMLR-GOSISDBHSA-N 0 0 404.530 2.481 50 0 HEAARN CC(C)Cn1c(CN(C)C[C@H]2COCCO2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000020918489 558423092 /nfs/dbraw/zinc/42/30/92/558423092.db2.gz NXJKXDWSPMGBFE-FQEVSTJZSA-N 0 0 421.563 2.360 50 0 HEAARN COc1cc(OC)cc(C(=O)NC[C@H]2CCCN(C(=O)CCN3CCCCO3)C2)c1 ZINC000012479844 558423091 /nfs/dbraw/zinc/42/30/91/558423091.db2.gz BBIMSPNFOFXBPJ-QGZVFWFLSA-N 0 0 419.522 2.090 50 0 HEAARN CCOC(=O)C[C@@H]1CCCCN1C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C)C1=O ZINC000012512412 558424001 /nfs/dbraw/zinc/42/40/01/558424001.db2.gz BGPWLEYHULYOAP-JTSKRJEESA-N 0 0 418.465 2.177 50 0 HEAARN O=C([C@H]1CCC(=O)N(C2CCCC2)C1)N1CCN(Cc2cccc(F)c2)C(=O)C1 ZINC000012588435 558434934 /nfs/dbraw/zinc/43/49/34/558434934.db2.gz BVOAZMNPAPTXDC-KRWDZBQOSA-N 0 0 401.482 2.178 50 0 HEAARN Cc1nc(N2CCN(C)CC2)ncc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000021637853 558443997 /nfs/dbraw/zinc/44/39/97/558443997.db2.gz TZQPOYYIQNMGIK-UHFFFAOYSA-N 0 0 414.941 2.153 50 0 HEAARN CCOC(=O)[C@@H](C)Sc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1 ZINC000004358490 558446865 /nfs/dbraw/zinc/44/68/65/558446865.db2.gz IMTKJVXJJLVYHV-CQSZACIVSA-N 0 0 413.503 2.449 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3O)CC2)c1 ZINC000021873584 558453352 /nfs/dbraw/zinc/45/33/52/558453352.db2.gz NHHORTAWAVOFDC-UHFFFAOYSA-N 0 0 417.531 2.026 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCN(Cc3cccs3)CC2)c1 ZINC000021929564 558455901 /nfs/dbraw/zinc/45/59/01/558455901.db2.gz JOWWRCAYSVLRMB-UHFFFAOYSA-N 0 0 421.588 2.378 50 0 HEAARN COc1ccc(C(=O)Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1OC ZINC000005240602 558456720 /nfs/dbraw/zinc/45/67/20/558456720.db2.gz WKHAIGQUZKKPHX-UHFFFAOYSA-N 0 0 403.416 2.410 50 0 HEAARN COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1C ZINC000021965668 558456741 /nfs/dbraw/zinc/45/67/41/558456741.db2.gz KRLNLPHREXCCPU-UHFFFAOYSA-N 0 0 415.446 2.050 50 0 HEAARN CCOC(=O)c1ccc(OC[C@@H](O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 ZINC000022018559 558458351 /nfs/dbraw/zinc/45/83/51/558458351.db2.gz FBGKQLJIZPJYBJ-PKAMJGAUSA-N 0 0 404.463 2.104 50 0 HEAARN CCOC(=O)c1ccc(OC[C@H](O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 ZINC000022018562 558458380 /nfs/dbraw/zinc/45/83/80/558458380.db2.gz FBGKQLJIZPJYBJ-JERHATOGSA-N 0 0 404.463 2.104 50 0 HEAARN COc1ccccc1C(=O)[C@H]1CCCN(C(=O)CN2C(=O)c3ccccc3C2=O)C1 ZINC000012755925 558460158 /nfs/dbraw/zinc/46/01/58/558460158.db2.gz YFNDZVFQTAQRSP-HNNXBMFYSA-N 0 0 406.438 2.413 50 0 HEAARN Cc1nc2ncnn2c(C)c1CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 ZINC000012790381 558465135 /nfs/dbraw/zinc/46/51/35/558465135.db2.gz WKOMQADTCVKGPW-UHFFFAOYSA-N 0 0 423.502 2.369 50 0 HEAARN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1cnn(-c2ccccc2)n1 ZINC000012791930 558466271 /nfs/dbraw/zinc/46/62/71/558466271.db2.gz JBEPLLDEQJSHNP-HNNXBMFYSA-N 0 0 418.457 2.103 50 0 HEAARN O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(Cl)cc1F ZINC000012796326 558469166 /nfs/dbraw/zinc/46/91/66/558469166.db2.gz HXZUDCAJJQKRBD-UHFFFAOYSA-N 0 0 412.870 2.430 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc2c(c1)OCCO2 ZINC000012798372 558470479 /nfs/dbraw/zinc/47/04/79/558470479.db2.gz UDILALQDJGKBLP-UHFFFAOYSA-N 0 0 424.906 2.139 50 0 HEAARN Cn1c(SCCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)nnc1C(F)(F)F ZINC000012799216 558471043 /nfs/dbraw/zinc/47/10/43/558471043.db2.gz NIPIRHFTGRQVOM-UHFFFAOYSA-N 0 0 417.369 2.393 50 0 HEAARN COc1ccc(N2C[C@H](NC(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1OC ZINC000004374601 558475283 /nfs/dbraw/zinc/47/52/83/558475283.db2.gz OLAHRWOJDOHMSM-CQSZACIVSA-N 0 0 413.430 2.037 50 0 HEAARN CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(Br)c(OC)c(OCC)c1 ZINC000022300733 558477305 /nfs/dbraw/zinc/47/73/05/558477305.db2.gz JRFNBRCCLZGDMU-SECBINFHSA-N 0 0 417.256 2.247 50 0 HEAARN COc1cc(NC(=O)Cc2ccc(F)cc2)ccc1NC(=O)CN1CCOCC1 ZINC000012843548 558478622 /nfs/dbraw/zinc/47/86/22/558478622.db2.gz XUGBTXWXWKMXAO-UHFFFAOYSA-N 0 0 401.438 2.286 50 0 HEAARN CCOCCCn1c(C)cn2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C ZINC000004370728 558479847 /nfs/dbraw/zinc/47/98/47/558479847.db2.gz QLTOOLOFOKLNLR-UHFFFAOYSA-N 0 0 413.453 2.072 50 0 HEAARN CC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F ZINC000004385785 558483159 /nfs/dbraw/zinc/48/31/59/558483159.db2.gz SPSLOBKZEFLWPC-MRXNPFEDSA-N 0 0 413.497 2.386 50 0 HEAARN CCOc1ccc(NC(=O)Cc2c(C)nn(C)c2C)cc1S(=O)(=O)N1CCCC1 ZINC000022384040 558485095 /nfs/dbraw/zinc/48/50/95/558485095.db2.gz CUTOCBSPZGBLBI-UHFFFAOYSA-N 0 0 420.535 2.401 50 0 HEAARN O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N1CCCC1 ZINC000012971094 558488871 /nfs/dbraw/zinc/48/88/71/558488871.db2.gz UNAFDBZZDTWNGR-UHFFFAOYSA-N 0 0 421.501 2.146 50 0 HEAARN Cc1ccccc1NC(=O)Cc1nc(Cn2nnn(-c3ccccc3)c2=O)cs1 ZINC000012977542 558492230 /nfs/dbraw/zinc/49/22/30/558492230.db2.gz IWRTXYLXJPCFIP-UHFFFAOYSA-N 0 0 406.471 2.423 50 0 HEAARN C[C@@H](CNC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccccc1 ZINC000012980308 558493174 /nfs/dbraw/zinc/49/31/74/558493174.db2.gz MFQFGIWAJXDYDD-AWEZNQCLSA-N 0 0 410.503 2.474 50 0 HEAARN NS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCCC2=CCCCC2)c1 ZINC000022513489 558493305 /nfs/dbraw/zinc/49/33/05/558493305.db2.gz GWJXRMYXUDULAZ-UHFFFAOYSA-N 0 0 400.884 2.151 50 0 HEAARN C[C@H](NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)c1cccc(C(F)(F)F)c1 ZINC000022529521 558496549 /nfs/dbraw/zinc/49/65/49/558496549.db2.gz MEDYIRSUPQCKNV-JTQLQIEISA-N 0 0 406.364 2.142 50 0 HEAARN CNC(=O)c1ccc(CN(C)C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1 ZINC000012995159 558498346 /nfs/dbraw/zinc/49/83/46/558498346.db2.gz FTVZJVGGTKPABN-UHFFFAOYSA-N 0 0 424.526 2.424 50 0 HEAARN CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(CN3CCCC3=O)c2)c1 ZINC000012997218 558499051 /nfs/dbraw/zinc/49/90/51/558499051.db2.gz NSLQPGOXMCKFLV-UHFFFAOYSA-N 0 0 401.488 2.312 50 0 HEAARN COc1cc(NC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc(OC)c1OC ZINC000012998040 558499220 /nfs/dbraw/zinc/49/92/20/558499220.db2.gz BWTBTMWROJIVQI-UHFFFAOYSA-N 0 0 403.366 2.307 50 0 HEAARN COc1ccc(OC)c(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1 ZINC000013004842 558501835 /nfs/dbraw/zinc/50/18/35/558501835.db2.gz BYNHFUUWXZTWTM-UHFFFAOYSA-N 0 0 413.835 2.044 50 0 HEAARN COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc(OCC(N)=O)cc2)c1C ZINC000013004702 558501856 /nfs/dbraw/zinc/50/18/56/558501856.db2.gz XSXVBKZBSIUJPT-CQSZACIVSA-N 0 0 402.447 2.216 50 0 HEAARN COc1ccc(C(=O)N[C@@H](C(=O)OCc2nc3ccsc3c(=O)[nH]2)C(C)C)cc1 ZINC000013011578 558503215 /nfs/dbraw/zinc/50/32/15/558503215.db2.gz LGSNLDGFYFYPGR-MRXNPFEDSA-N 0 0 415.471 2.491 50 0 HEAARN CSCc1nnc(SCC(=O)NCC2(N3CCOCC3)CCCCC2)o1 ZINC000013022087 558504524 /nfs/dbraw/zinc/50/45/24/558504524.db2.gz HSCJFCWBAYSZFA-UHFFFAOYSA-N 0 0 400.570 2.176 50 0 HEAARN COc1ccc(Br)c(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1 ZINC000022697381 558505033 /nfs/dbraw/zinc/50/50/33/558505033.db2.gz VAPKXXSPSZFHHY-UHFFFAOYSA-N 0 0 424.339 2.228 50 0 HEAARN Cc1nc(C(=O)Nc2nc(CN3CCOCC3)cs2)nn1-c1ccc(F)cc1 ZINC000022701879 558505679 /nfs/dbraw/zinc/50/56/79/558505679.db2.gz WVFRJVNRGUSNMB-UHFFFAOYSA-N 0 0 402.455 2.256 50 0 HEAARN O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1nc(CN2CCOCC2)cs1 ZINC000022701457 558505721 /nfs/dbraw/zinc/50/57/21/558505721.db2.gz XJFODBKTCLFZBW-UHFFFAOYSA-N 0 0 413.503 2.173 50 0 HEAARN CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCCCC4)CC3)c2c1 ZINC000022752827 558507782 /nfs/dbraw/zinc/50/77/82/558507782.db2.gz XLXGHNJJANFITF-UHFFFAOYSA-N 0 0 413.518 2.322 50 0 biogenic,in-vitro HEAARN COc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000013068612 558510724 /nfs/dbraw/zinc/51/07/24/558510724.db2.gz LRSHCRBHYLQJPV-ZIAGYGMSSA-N 0 0 420.849 2.172 50 0 HEAARN CN(CCCNC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O)c1ccccc1 ZINC000022873008 558518087 /nfs/dbraw/zinc/51/80/87/558518087.db2.gz YXQVNCPMRYEQML-JOCHJYFZSA-N 0 0 412.465 2.235 50 0 HEAARN Cc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1 ZINC000022929586 558523733 /nfs/dbraw/zinc/52/37/33/558523733.db2.gz UBSKPXNESAOLGR-ZCNNSNEGSA-N 0 0 400.567 2.444 50 0 HEAARN C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccccc3Cl)CC2)C1 ZINC000022932106 558524778 /nfs/dbraw/zinc/52/47/78/558524778.db2.gz ZKHSKWJPYFLENN-ROUUACIJSA-N 0 0 420.985 2.078 50 0 HEAARN C[C@@H](C(=O)Nc1cccc(Br)c1)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000022934922 558525989 /nfs/dbraw/zinc/52/59/89/558525989.db2.gz PDVSSXORRCZEDN-HNNXBMFYSA-N 0 0 423.355 2.016 50 0 HEAARN C[C@@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=N)N1c1nc(N(C)C)nc(N(C)C)n1 ZINC000013372176 558531007 /nfs/dbraw/zinc/53/10/07/558531007.db2.gz IVJDEQDJMQOBRZ-SECBINFHSA-N 0 0 423.308 2.487 50 0 HEAARN CC(C)C[C@H](C(=O)NC1CCN(C(=O)C(C)C)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000023132057 558537132 /nfs/dbraw/zinc/53/71/32/558537132.db2.gz NALRNYAHFGKLHY-GBESFXJTSA-N 0 0 417.550 2.116 50 0 HEAARN O=C(Cn1ccccc1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000023133334 558537373 /nfs/dbraw/zinc/53/73/73/558537373.db2.gz PCJRFLVQVFPAPV-UHFFFAOYSA-N 0 0 400.788 2.264 50 0 HEAARN C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1cccnc1-n1cccn1)C2=O ZINC000023171319 558540093 /nfs/dbraw/zinc/54/00/93/558540093.db2.gz HFUNDVZAXFTLGB-QKKBWIMNSA-N 0 0 410.478 2.343 50 0 HEAARN COC(=O)C1=C(CN2CCCC[C@H]2C)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000013566225 558541031 /nfs/dbraw/zinc/54/10/31/558541031.db2.gz JEWBGQYMZCBVPN-BFUOFWGJSA-N 0 0 403.479 2.359 50 0 HEAARN COC(=O)C1=C(CN2CCC[C@@H](C)C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000013566282 558541305 /nfs/dbraw/zinc/54/13/05/558541305.db2.gz KSWFRTPPWGGEKZ-BFUOFWGJSA-N 0 0 403.479 2.217 50 0 HEAARN CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cc(S(=O)(=O)NC(C)C)cn1C ZINC000023187496 558541401 /nfs/dbraw/zinc/54/14/01/558541401.db2.gz XJKLJBHCTLQAJY-UHFFFAOYSA-N 0 0 423.535 2.391 50 0 HEAARN COc1ccccc1C(=O)N[C@]1(C(F)(F)F)NC(=O)N(c2ccccc2OC)C1=O ZINC000013653727 558558313 /nfs/dbraw/zinc/55/83/13/558558313.db2.gz RAWMQKVLEOVGLW-SFHVURJKSA-N 0 0 423.347 2.449 50 0 HEAARN COc1ccccc1NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1 ZINC000004438373 558559678 /nfs/dbraw/zinc/55/96/78/558559678.db2.gz ALCJFAQHSPHHOL-HNNXBMFYSA-N 0 0 420.487 2.161 50 0 HEAARN CNS(=O)(=O)c1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc(C)c1C ZINC000010920068 558562409 /nfs/dbraw/zinc/56/24/09/558562409.db2.gz FNAQXRYRHXIKGI-UHFFFAOYSA-N 0 0 401.488 2.356 50 0 HEAARN CSc1nc2nc(C)c(CCC(=O)Nc3nc4c(s3)CN(C)CC4)c(C)n2n1 ZINC000023608711 558563544 /nfs/dbraw/zinc/56/35/44/558563544.db2.gz VBACMNFVIKCQFR-UHFFFAOYSA-N 0 0 417.564 2.479 50 0 HEAARN O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)CC1 ZINC000023641499 558564282 /nfs/dbraw/zinc/56/42/82/558564282.db2.gz WPZIXZCHHKDORO-FQEVSTJZSA-N 0 0 400.523 2.254 50 0 HEAARN CCC1(CC)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc2ccccc2SC)C1=O ZINC000023653384 558565260 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COc1cccc(-c2cc(C(=O)N3CC(c4nc(-c5cnccn5)no4)C3)[nH]n2)c1 ZINC000049485019 568450883 /nfs/dbraw/zinc/45/08/83/568450883.db2.gz GOSGBAQTYXVDQO-UHFFFAOYSA-N 0 0 403.402 2.165 50 0 HEAARN O=S(=O)(c1ccccc1)n1cc(-c2cnn(S(=O)(=O)c3ccccc3)c2)cn1 ZINC000049600862 568452528 /nfs/dbraw/zinc/45/25/28/568452528.db2.gz LWJRMDXHMGMHQY-UHFFFAOYSA-N 0 0 414.468 2.221 50 0 HEAARN CCN(C[C@@H]1COc2ccccc2O1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000049941189 568453542 /nfs/dbraw/zinc/45/35/42/568453542.db2.gz CWYAYSFJTFPMPU-ZACQAIPSSA-N 0 0 400.475 2.240 50 0 HEAARN CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2Cl)n(C)c1=O ZINC000012231771 568453866 /nfs/dbraw/zinc/45/38/66/568453866.db2.gz CNUUUXWALPLIFV-UHFFFAOYSA-N 0 0 412.881 2.421 50 0 HEAARN O=C(NCc1c(F)cccc1F)c1nnc2n(c1=O)CCN2c1ccc(F)cc1 ZINC000012234341 568455013 /nfs/dbraw/zinc/45/50/13/568455013.db2.gz SZANQHVVLAEEBK-UHFFFAOYSA-N 0 0 401.348 2.137 50 0 HEAARN CCOC(=O)C1=C(N)Oc2c3ccccc3oc(=O)c2[C@]12c1cc(C)ccc1NC2=O ZINC000000632399 568456603 /nfs/dbraw/zinc/45/66/03/568456603.db2.gz YGPIYBCTUVLYLX-HSZRJFAPSA-N 0 0 418.405 2.465 50 0 HEAARN NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 ZINC000021000106 568460797 /nfs/dbraw/zinc/46/07/97/568460797.db2.gz ZSVPEHAPKXEFNU-KRWDZBQOSA-N 0 0 424.482 2.261 50 0 HEAARN Cc1ccc(NC(=O)C2(N(CC(C)C)C(=O)Cn3nnnc3N)CCCCC2)cc1 ZINC000000719054 568465931 /nfs/dbraw/zinc/46/59/31/568465931.db2.gz XZVJFEDYRROADJ-UHFFFAOYSA-N 0 0 413.526 2.390 50 0 HEAARN CCOC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(O)cc3)C2)nc1C ZINC000217741100 568473644 /nfs/dbraw/zinc/47/36/44/568473644.db2.gz GPCFTKPBBDJFKK-AWEZNQCLSA-N 0 0 417.487 2.364 50 0 biogenic HEAARN Cn1c2nc(Oc3ccc4c(c3)OCO4)n(Cc3cccc(F)c3)c2c(=O)n(C)c1=O ZINC000000789688 568479021 /nfs/dbraw/zinc/47/90/21/568479021.db2.gz GCGJPJWHESQKOF-UHFFFAOYSA-N 0 0 424.388 2.142 50 0 biogenic HEAARN NC(=O)[C@H]1CCCN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)C1 ZINC000007327701 568479050 /nfs/dbraw/zinc/47/90/50/568479050.db2.gz DQCGOHXTWMIVRW-LBPRGKRZSA-N 0 0 403.483 2.235 50 0 HEAARN COC(=O)C[C@H](c1cccc(Br)c1)c1c(O)c(C(=O)OC)c[nH]c1=O ZINC000218546040 568481648 /nfs/dbraw/zinc/48/16/48/568481648.db2.gz BQQQKAINFIVRMK-LLVKDONJSA-N 0 0 410.220 2.325 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)CN(C)CC(=O)Nc1ccc(C)cc1)CC2 ZINC000007676559 568483623 /nfs/dbraw/zinc/48/36/23/568483623.db2.gz XTMHGJMKOBHNPQ-UHFFFAOYSA-N 0 0 411.502 2.467 50 0 HEAARN COC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000000801335 568484816 /nfs/dbraw/zinc/48/48/16/568484816.db2.gz PBSYXDMQVRLJOT-KRWDZBQOSA-N 0 0 406.435 2.404 50 0 HEAARN CS(=O)(=O)c1ccc(CCC(=O)NC[C@](O)(c2ccoc2)c2ccco2)cc1 ZINC000390827309 568489857 /nfs/dbraw/zinc/48/98/57/568489857.db2.gz WSNDSVQLZVXMQW-FQEVSTJZSA-N 0 0 403.456 2.261 50 0 HEAARN CN1CCN(C(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]32)CC1 ZINC000604406343 568490810 /nfs/dbraw/zinc/49/08/10/568490810.db2.gz MVNSAHGQDUGOLP-QFIPXVFZSA-N 0 0 418.497 2.356 50 0 HEAARN Cc1cc(-c2ccccc2)nc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1 ZINC000008127694 568491023 /nfs/dbraw/zinc/49/10/23/568491023.db2.gz QUJGZUKIBZDJAE-UHFFFAOYSA-N 0 0 409.471 2.194 50 0 HEAARN COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCc3cn(C)c4ccccc34)C2=O)cc1 ZINC000604404096 568492298 /nfs/dbraw/zinc/49/22/98/568492298.db2.gz IYBKLDLMPYRZID-IBGZPJMESA-N 0 0 420.469 2.361 50 0 HEAARN O=C(c1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000008242388 568493857 /nfs/dbraw/zinc/49/38/57/568493857.db2.gz VNGYKIOSMFMPEB-UHFFFAOYSA-N 0 0 402.369 2.390 50 0 HEAARN O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](O)c1ccc(-c2ccsc2)o1 ZINC000390830155 568494431 /nfs/dbraw/zinc/49/44/31/568494431.db2.gz JDWCZBXPQYHTLY-AWEZNQCLSA-N 0 0 414.439 2.203 50 0 HEAARN Cc1cc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3N=C3c4ccccc4C(=O)[C@H]32)cc(C)c1O ZINC000000822824 568498567 /nfs/dbraw/zinc/49/85/67/568498567.db2.gz OCDPRNTWJSITFA-IRXDYDNUSA-N 0 0 415.449 2.485 50 0 HEAARN CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1 ZINC000008404117 568500145 /nfs/dbraw/zinc/50/01/45/568500145.db2.gz RUCXNMIYLYYPLD-QFIPXVFZSA-N 0 0 423.513 2.191 50 0 HEAARN Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1C1CC1 ZINC000008428199 568501344 /nfs/dbraw/zinc/50/13/44/568501344.db2.gz QOHBPOKZLAZOBI-UHFFFAOYSA-N 0 0 403.504 2.269 50 0 HEAARN O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000031242711 568503236 /nfs/dbraw/zinc/50/32/36/568503236.db2.gz DAYUAJACZRZECU-CABCVRRESA-N 0 0 422.528 2.105 50 0 HEAARN O=C(Nc1ccc(N2CCCC2)nc1)C1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000031660127 568505213 /nfs/dbraw/zinc/50/52/13/568505213.db2.gz YACDDIFKRKJQIX-UHFFFAOYSA-N 0 0 415.519 2.116 50 0 HEAARN COCCCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(C)cc4)n3n2)CC1 ZINC000033260295 568512849 /nfs/dbraw/zinc/51/28/49/568512849.db2.gz UWKNBTJGEGADAF-UHFFFAOYSA-N 0 0 408.506 2.469 50 0 HEAARN COC(=O)[C@@H](c1cccc(Br)c1)N(C)CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000222055232 568513891 /nfs/dbraw/zinc/51/38/91/568513891.db2.gz INCLDNYGCRCVMH-IIYDPXPESA-N 0 0 413.312 2.231 50 0 HEAARN Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)c1C ZINC000020177476 568592619 /nfs/dbraw/zinc/59/26/19/568592619.db2.gz YLBNLAHHMODWTF-UHFFFAOYSA-N 0 0 414.531 2.005 50 0 HEAARN COc1cccc(NC(=O)C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1 ZINC000094992992 568593403 /nfs/dbraw/zinc/59/34/03/568593403.db2.gz NNMNZLPSWREKJG-UHFFFAOYSA-N 0 0 406.442 2.100 50 0 HEAARN Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 ZINC000020234748 568595420 /nfs/dbraw/zinc/59/54/20/568595420.db2.gz YUMFCXJDUBRBHR-UHFFFAOYSA-N 0 0 401.488 2.495 50 0 HEAARN Cn1c(=O)c2cc(C(=O)NCCN3CCOCC3)sc2c2ccc(Cl)cc21 ZINC000020237747 568595723 /nfs/dbraw/zinc/59/57/23/568595723.db2.gz ZPUFWUOPWKVWHI-UHFFFAOYSA-N 0 0 405.907 2.469 50 0 HEAARN CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000020328246 568599201 /nfs/dbraw/zinc/59/92/01/568599201.db2.gz BLAQZQWHRBQNRW-GOSISDBHSA-N 0 0 418.446 2.471 50 0 HEAARN CSc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1 ZINC000020355076 568599582 /nfs/dbraw/zinc/59/95/82/568599582.db2.gz VFUOYMINGLQBSZ-UHFFFAOYSA-N 0 0 421.500 2.161 50 0 HEAARN CC(=O)c1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020347365 568599599 /nfs/dbraw/zinc/59/95/99/568599599.db2.gz VLAKLCBGDJUTIK-HXUWFJFHSA-N 0 0 412.486 2.175 50 0 aggregator HEAARN CCOc1ccc2nc(N3CCC(C(=O)NCCN4CCOCC4)CC3)sc2c1 ZINC000020383406 568602928 /nfs/dbraw/zinc/60/29/28/568602928.db2.gz AWQQUJIOPSHDDT-UHFFFAOYSA-N 0 0 418.563 2.360 50 0 HEAARN O=C(Cn1cc(NC(=O)c2cc(-c3ccccc3Cl)[nH]n2)cn1)N1CCOCC1 ZINC000095401337 568605145 /nfs/dbraw/zinc/60/51/45/568605145.db2.gz VHHBLQVQCZGXFM-UHFFFAOYSA-N 0 0 414.853 2.038 50 0 HEAARN CN1CCN(C(=O)Cn2ccc(NC(=O)N3CCCCC[C@H]3c3ccco3)n2)CC1 ZINC000095406038 568606154 /nfs/dbraw/zinc/60/61/54/568606154.db2.gz NTZKWMRAAUUFAB-KRWDZBQOSA-N 0 0 414.510 2.399 50 0 HEAARN COc1cc2c(cc1OC)CN(CC(=O)N[C@H]1C[C@H](C)N(c3ccccc3)C1=O)CC2 ZINC000095428362 568608362 /nfs/dbraw/zinc/60/83/62/568608362.db2.gz TVZUPKZOAQMTGP-JXFKEZNVSA-N 0 0 423.513 2.372 50 0 HEAARN Cc1ccnc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C2CC2)n1 ZINC000095448323 568612649 /nfs/dbraw/zinc/61/26/49/568612649.db2.gz CWCFZMYZVKBORO-QRWLVFNGSA-N 0 0 408.458 2.177 50 0 HEAARN COc1ccc(-n2ccn(CC(=O)Nc3cc(C)ccc3C)c(=O)c2=O)cc1OC ZINC000020489049 568614127 /nfs/dbraw/zinc/61/41/27/568614127.db2.gz GTDSYNKDNUYKFL-UHFFFAOYSA-N 0 0 409.442 2.272 50 0 HEAARN CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1cccc([C@]2(C)NC(=O)NC2=O)c1 ZINC000040117813 568620411 /nfs/dbraw/zinc/62/04/11/568620411.db2.gz KTDWBZRGCLOPCC-YWZLYKJASA-N 0 0 414.487 2.196 50 0 HEAARN O=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCN(Cc2ccccc2)CC1 ZINC000020512347 568621989 /nfs/dbraw/zinc/62/19/89/568621989.db2.gz ADZFHURLGBWLJN-UHFFFAOYSA-N 0 0 415.497 2.384 50 0 HEAARN O=S(=O)(NC[C@@H]1CCN(c2ccc(F)cc2)C1)c1ccccc1Cn1cncn1 ZINC000095465344 568623373 /nfs/dbraw/zinc/62/33/73/568623373.db2.gz QKYFHKPFBVWMME-INIZCTEOSA-N 0 0 415.494 2.270 50 0 HEAARN Cc1ccc(N2C[C@@H](C(=O)Nc3cn(C)cc(Br)c3=O)CC2=O)cc1 ZINC000095467892 568625039 /nfs/dbraw/zinc/62/50/39/568625039.db2.gz DGNDVAXZUSSHDU-LBPRGKRZSA-N 0 0 404.264 2.448 50 0 HEAARN O=S(=O)(Cc1noc2ccccc12)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000095469262 568625624 /nfs/dbraw/zinc/62/56/24/568625624.db2.gz FHOYAAIOCLADTO-IBGZPJMESA-N 0 0 419.478 2.460 50 0 HEAARN COc1cccc(C(=O)NC2CCN(C(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)c1 ZINC000040154438 568626112 /nfs/dbraw/zinc/62/61/12/568626112.db2.gz KGCAFROPYJQBDB-UHFFFAOYSA-N 0 0 424.501 2.294 50 0 HEAARN CC(C)[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)N1CCOCC1 ZINC000095472197 568627563 /nfs/dbraw/zinc/62/75/63/568627563.db2.gz IUXGGMQQGGGHPK-GOSISDBHSA-N 0 0 408.930 2.055 50 0 HEAARN C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1)c1ccc2c(c1)OCCO2 ZINC000020532670 568628319 /nfs/dbraw/zinc/62/83/19/568628319.db2.gz ZGBUDTLTAMLRBX-AWEZNQCLSA-N 0 0 419.503 2.452 50 0 HEAARN O=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCc1nc2ccccc2[nH]1 ZINC000095473423 568628974 /nfs/dbraw/zinc/62/89/74/568628974.db2.gz ZQCVPWHOTHKLHO-SFHVURJKSA-N 0 0 405.458 2.327 50 0 HEAARN CC(C)n1nc(CC(=O)NCCCc2nnc3ccccn32)c2ccccc2c1=O ZINC000095476791 568630776 /nfs/dbraw/zinc/63/07/76/568630776.db2.gz KIQHLHBLVDZUGB-UHFFFAOYSA-N 0 0 404.474 2.312 50 0 HEAARN COc1ccc(N2CCC[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)nn1 ZINC000095479134 568632187 /nfs/dbraw/zinc/63/21/87/568632187.db2.gz KRYHABFZMHGHBU-MRXNPFEDSA-N 0 0 400.479 2.078 50 0 HEAARN CN1C(=O)c2ccccc2[C@H](C(=O)NCCc2c[nH]cn2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000095479314 568632388 /nfs/dbraw/zinc/63/23/88/568632388.db2.gz XGZDHMMIQOFUER-SFTDATJTSA-N 0 0 418.453 2.408 50 0 HEAARN O=C(NCc1ccccn1)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000095480570 568633310 /nfs/dbraw/zinc/63/33/10/568633310.db2.gz OOUVUZYEPRGPHH-NSHDSACASA-N 0 0 414.263 2.390 50 0 HEAARN C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000095482702 568634728 /nfs/dbraw/zinc/63/47/28/568634728.db2.gz YDBDWBQAELFGLC-CYBMUJFWSA-N 0 0 422.411 2.354 50 0 HEAARN COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1 ZINC000095482519 568634768 /nfs/dbraw/zinc/63/47/68/568634768.db2.gz OHILULDBWQUWTQ-UHFFFAOYSA-N 0 0 403.504 2.192 50 0 HEAARN CC(C)[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(F)cc1 ZINC000095482697 568634788 /nfs/dbraw/zinc/63/47/88/568634788.db2.gz ISWVBKWMGRXJAK-QGZVFWFLSA-N 0 0 400.458 2.111 50 0 HEAARN O=C(c1cc(-c2ccc3c(c2)CCO3)n[nH]1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000225415128 568635749 /nfs/dbraw/zinc/63/57/49/568635749.db2.gz KLVJSZKYELEMLK-PBHICJAKSA-N 0 0 402.454 2.433 50 0 biogenic HEAARN O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2ccccc2)CC1 ZINC000020631924 568638625 /nfs/dbraw/zinc/63/86/25/568638625.db2.gz SQSFRKRVQDYSQF-UHFFFAOYSA-N 0 0 413.543 2.429 50 0 HEAARN CCOC(=O)c1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1 ZINC000020644871 568639064 /nfs/dbraw/zinc/63/90/64/568639064.db2.gz QSADXZBLPDMJOH-UHFFFAOYSA-N 0 0 406.533 2.415 50 0 HEAARN CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2cccc(C)c2)CC1 ZINC000020730251 568641004 /nfs/dbraw/zinc/64/10/04/568641004.db2.gz ABWVSOVAEXUGMT-UHFFFAOYSA-N 0 0 404.580 2.337 50 0 HEAARN COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2c(c1)OCO2 ZINC000020761535 568642399 /nfs/dbraw/zinc/64/23/99/568642399.db2.gz FHIWAZQJPMPGNS-KXBFYZLASA-N 0 0 414.462 2.383 50 0 biogenic HEAARN CCOC(=O)c1cnn2c1n(CC)c1c(c2=O)CN(Cc2ccc(OC)cc2)CC1 ZINC000020855699 568645407 /nfs/dbraw/zinc/64/54/07/568645407.db2.gz FXGVMIYBESAKCU-UHFFFAOYSA-N 0 0 410.474 2.260 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCCC(C)C)N2C(C)=O ZINC000021023611 568658575 /nfs/dbraw/zinc/65/85/75/568658575.db2.gz POSGVPHUPYJSGJ-LJQANCHMSA-N 0 0 409.552 2.157 50 0 HEAARN O=C(Cn1c(Br)nc(Br)c1Br)NC1CC1 ZINC000225629808 568658597 /nfs/dbraw/zinc/65/85/97/568658597.db2.gz CDTIJSJICFUBTK-UHFFFAOYSA-N 0 0 401.884 2.449 50 0 HEAARN CCOc1ccc(C(=O)NCC(=O)OCc2ccnc(N(C)C)c2)cc1OCC ZINC000095942959 568662598 /nfs/dbraw/zinc/66/25/98/568662598.db2.gz HXHOFLRRVAGRPT-UHFFFAOYSA-N 0 0 401.463 2.418 50 0 HEAARN CC(C)(C)OC(=O)N1CCC[C@H](N(CC(=O)NC2CC2)Cc2cncnc2)CC1 ZINC000225672916 568662711 /nfs/dbraw/zinc/66/27/11/568662711.db2.gz MJYLMOWYCAKXDU-SFHVURJKSA-N 0 0 403.527 2.347 50 0 HEAARN COc1ccc(NC(=O)CN2CCSc3ccc(S(=O)(=O)N(C)C)cc32)cc1 ZINC000021094161 568664456 /nfs/dbraw/zinc/66/44/56/568664456.db2.gz REFQKHIRYNKVKU-UHFFFAOYSA-N 0 0 421.544 2.496 50 0 HEAARN O=C(NCCN1CCN(C(=O)C(F)(F)c2ccccc2)CC1)c1ccccc1F ZINC000095954801 568669149 /nfs/dbraw/zinc/66/91/49/568669149.db2.gz JEZADVSSNKNZCK-UHFFFAOYSA-N 0 0 405.420 2.492 50 0 HEAARN O[C@H](COc1ccccc1)CN1CCN(Cc2ccc(Br)cn2)CC1 ZINC000095958411 568669590 /nfs/dbraw/zinc/66/95/90/568669590.db2.gz GCOSNYHDPNMCCU-SFHVURJKSA-N 0 0 406.324 2.402 50 0 HEAARN Cn1cccc1[C@@H](CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)N1CCOCC1 ZINC000021156538 568673855 /nfs/dbraw/zinc/67/38/55/568673855.db2.gz GETPGTFDNZOCNE-QGZVFWFLSA-N 0 0 424.423 2.172 50 0 HEAARN Cc1c(C2CC2)nn(-c2ccccc2)c1NC(=O)N1CCC(S(N)(=O)=O)CC1 ZINC000095985652 568676272 /nfs/dbraw/zinc/67/62/72/568676272.db2.gz MBDQJYBGSPUJTF-UHFFFAOYSA-N 0 0 403.508 2.343 50 0 HEAARN COc1cc(F)c(S(=O)(=O)Nc2cc(-n3cnnn3)ccc2Cl)cc1OC ZINC000095995740 568678694 /nfs/dbraw/zinc/67/86/94/568678694.db2.gz ZZFABQPPNRWXGA-UHFFFAOYSA-N 0 0 413.818 2.273 50 0 HEAARN Cc1cccc(OCCCCC(=O)N2CCC(N3CCS(=O)(=O)CC3)CC2)c1 ZINC000095996819 568679157 /nfs/dbraw/zinc/67/91/57/568679157.db2.gz NEBQHHVLXCTINU-UHFFFAOYSA-N 0 0 408.564 2.266 50 0 HEAARN O=C(CCc1cccnc1)N1CCN([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1 ZINC000096001418 568681358 /nfs/dbraw/zinc/68/13/58/568681358.db2.gz CFWAQZDMMCRCJV-JOCHJYFZSA-N 0 0 406.530 2.350 50 0 HEAARN O=C(CCc1ccncc1)N1CCN([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1 ZINC000096001420 568681419 /nfs/dbraw/zinc/68/14/19/568681419.db2.gz QQSPMSFESOHJJI-JOCHJYFZSA-N 0 0 406.530 2.350 50 0 HEAARN O=C(Cc1cnn(-c2ccccc2)c1)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 ZINC000096005789 568682640 /nfs/dbraw/zinc/68/26/40/568682640.db2.gz WCRWUAXFLPOJIM-FQEVSTJZSA-N 0 0 416.547 2.268 50 0 HEAARN CN(Cc1ccccc1)C(=O)CN1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000096057924 568687533 /nfs/dbraw/zinc/68/75/33/568687533.db2.gz FRIRTSGTVWKYLN-ATVHPVEESA-N 0 0 413.543 2.263 50 0 HEAARN CC(C)n1c2ccc(S(=O)(=O)N3CCN(C(=O)C4CCC4)CC3)cc2sc1=O ZINC000021358185 568689640 /nfs/dbraw/zinc/68/96/40/568689640.db2.gz OYOHYLYEEBGZFR-UHFFFAOYSA-N 0 0 423.560 2.277 50 0 HEAARN COCCNC(=O)Cc1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1 ZINC000096103604 568692014 /nfs/dbraw/zinc/69/20/14/568692014.db2.gz WUBNHENLFGYOTH-KKSFZXQISA-N 0 0 422.547 2.129 50 0 HEAARN COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)o1 ZINC000096114209 568693975 /nfs/dbraw/zinc/69/39/75/568693975.db2.gz LCSIRYHPGNLSBW-ZDUSSCGKSA-N 0 0 408.403 2.213 50 0 biogenic HEAARN COCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)o1 ZINC000096114210 568694069 /nfs/dbraw/zinc/69/40/69/568694069.db2.gz LCSIRYHPGNLSBW-CYBMUJFWSA-N 0 0 408.403 2.213 50 0 biogenic HEAARN CC(C)n1cnc2ccc(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)cc2c1=O ZINC000096115401 568694877 /nfs/dbraw/zinc/69/48/77/568694877.db2.gz ZEZAYUPABFSRKP-GOSISDBHSA-N 0 0 419.441 2.057 50 0 biogenic HEAARN COc1ccc2[nH]cc(CCNC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)c2c1 ZINC000096115878 568695654 /nfs/dbraw/zinc/69/56/54/568695654.db2.gz DFWPVXMTMIVXFQ-FQEVSTJZSA-N 0 0 420.469 2.366 50 0 biogenic HEAARN O=C(Nc1ccc2c(c1)OCCO2)c1cc(Br)ccc1-n1cnnn1 ZINC000012391197 568695862 /nfs/dbraw/zinc/69/58/62/568695862.db2.gz MMXXHESPXQKUKV-UHFFFAOYSA-N 0 0 402.208 2.448 50 0 HEAARN COc1cn(CC(=O)NCc2ccco2)c(CN2CCc3ccccc3C2)cc1=O ZINC000096117630 568696841 /nfs/dbraw/zinc/69/68/41/568696841.db2.gz QMEBUPDSKMCCPG-UHFFFAOYSA-N 0 0 407.470 2.325 50 0 HEAARN COC(=O)c1nc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3OC)C2)sc1C ZINC000096118709 568698297 /nfs/dbraw/zinc/69/82/97/568698297.db2.gz YVDLSMMJDJMRHF-CQSZACIVSA-N 0 0 417.487 2.276 50 0 HEAARN COC(=O)c1nc(NC(=O)Cn2nc(-c3ccccc3F)ccc2=O)sc1C ZINC000096118562 568698491 /nfs/dbraw/zinc/69/84/91/568698491.db2.gz IZEOCJAXOAAONW-UHFFFAOYSA-N 0 0 402.407 2.240 50 0 HEAARN COc1cccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5ccccc5[C@H]4[C@@H]3C2=O)c1 ZINC000226888130 568698611 /nfs/dbraw/zinc/69/86/11/568698611.db2.gz FPKXSXQTDHZZSO-YQQAZPJKSA-N 0 0 408.435 2.173 50 0 HEAARN COc1ccccc1CN1C(=O)N[C@@H](CC(=O)NCCc2c[nH]c3ccccc23)C1=O ZINC000096220898 568704855 /nfs/dbraw/zinc/70/48/55/568704855.db2.gz KNGFVCLLBGDYPS-IBGZPJMESA-N 0 0 420.469 2.346 50 0 biogenic HEAARN CC(C)n1nnc(-c2ccc(C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)n1 ZINC000096220842 568704963 /nfs/dbraw/zinc/70/49/63/568704963.db2.gz KPCFEVFOKIJVBY-QAPCUYQASA-N 0 0 404.474 2.342 50 0 biogenic HEAARN Cn1c(CCCNC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 ZINC000096222276 568705450 /nfs/dbraw/zinc/70/54/50/568705450.db2.gz NKLPZXAILGSJGG-GOSISDBHSA-N 0 0 419.485 2.153 50 0 biogenic HEAARN O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NCCn1cnc2ccccc21 ZINC000096232438 568708134 /nfs/dbraw/zinc/70/81/34/568708134.db2.gz IRRSAAWEOQTQCZ-SFHVURJKSA-N 0 0 405.458 2.053 50 0 HEAARN CCCn1nc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1=O ZINC000021532603 568711277 /nfs/dbraw/zinc/71/12/77/568711277.db2.gz ZMIZEDXGXYIADL-UHFFFAOYSA-N 0 0 409.412 2.420 50 0 HEAARN CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000021532191 568711368 /nfs/dbraw/zinc/71/13/68/568711368.db2.gz KQOKLHZMCCZQGV-UHFFFAOYSA-N 0 0 419.478 2.037 50 0 HEAARN CCOc1c(Cl)cc(C(=O)NN2C(=O)N[C@](C)(c3ccco3)C2=O)cc1OC ZINC000021552904 568714030 /nfs/dbraw/zinc/71/40/30/568714030.db2.gz KPEOJGDMMHPQFA-GOSISDBHSA-N 0 0 407.810 2.452 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]32)cc1 ZINC000229810147 568715415 /nfs/dbraw/zinc/71/54/15/568715415.db2.gz NMMJQMRQMYERHR-DINLJIAVSA-N 0 0 421.446 2.198 50 0 HEAARN COc1ccc(NC(=O)[C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1 ZINC000012414571 568717108 /nfs/dbraw/zinc/71/71/08/568717108.db2.gz GVQDUWMXTZCKQG-AWEZNQCLSA-N 0 0 401.366 2.383 50 0 HEAARN COCCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)CCc2ccccc2)CC1 ZINC000096280259 568718015 /nfs/dbraw/zinc/71/80/15/568718015.db2.gz JYPGXXSGYTXWOG-QHCPKHFHSA-N 0 0 415.578 2.475 50 0 HEAARN Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)NCc2ccccc2F)CC1 ZINC000021583910 568720122 /nfs/dbraw/zinc/72/01/22/568720122.db2.gz HEUBKGOXVOEHKS-UHFFFAOYSA-N 0 0 412.509 2.315 50 0 HEAARN COc1nn(C)cc1-c1nnc(SCC(=O)NCc2ccccc2Cl)n1C ZINC000012422602 568721343 /nfs/dbraw/zinc/72/13/43/568721343.db2.gz VUEIJSJZOGNMRH-UHFFFAOYSA-N 0 0 406.899 2.286 50 0 HEAARN COc1ccc(CN2CCCN(CC(=O)Nc3ccccc3F)S2(=O)=O)cc1 ZINC000021629405 568724923 /nfs/dbraw/zinc/72/49/23/568724923.db2.gz TVSYNAUMUSCAAN-UHFFFAOYSA-N 0 0 407.467 2.226 50 0 HEAARN CC(C)n1c2ccc(-c3noc([C@@H](C)NC(=O)c4ccco4)n3)cc2[nH]c(=O)c1=O ZINC000096320625 568728697 /nfs/dbraw/zinc/72/86/97/568728697.db2.gz LVAIICINZGHBSJ-LLVKDONJSA-N 0 0 409.402 2.405 50 0 HEAARN CN(CCNS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)Cc1ccccc1 ZINC000021650775 568729061 /nfs/dbraw/zinc/72/90/61/568729061.db2.gz ZYDYTTXSPSKQIS-UHFFFAOYSA-N 0 0 409.895 2.081 50 0 HEAARN CSc1cccc(NC(=O)N2CCN(c3nc4cccnc4n(C)c3=O)CC2)c1 ZINC000096321706 568729285 /nfs/dbraw/zinc/72/92/85/568729285.db2.gz BPSDDUOKWXGAHN-UHFFFAOYSA-N 0 0 410.503 2.405 50 0 HEAARN CCC(C)(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1noc(C2CC2)n1 ZINC000096322157 568729771 /nfs/dbraw/zinc/72/97/71/568729771.db2.gz BLMBKOSORUTQNF-UHFFFAOYSA-N 0 0 406.464 2.370 50 0 HEAARN COc1ccccc1NC(=O)Cn1nc2c3cc(-c4ccccc4)nn3ccn2c1=O ZINC000096322441 568730346 /nfs/dbraw/zinc/73/03/46/568730346.db2.gz HHZVMOBYYZELBM-UHFFFAOYSA-N 0 0 414.425 2.458 50 0 HEAARN COC(=O)c1cnn(-c2ccc(C(=O)NCc3cc(OC)ccc3OC)cc2)c1N ZINC000021652446 568730389 /nfs/dbraw/zinc/73/03/89/568730389.db2.gz KBUBNAQJSOUCAB-UHFFFAOYSA-N 0 0 410.430 2.188 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)N1CCc2ccccc21 ZINC000096322967 568731177 /nfs/dbraw/zinc/73/11/77/568731177.db2.gz ROJUQCSXJULCGI-UHFFFAOYSA-N 0 0 413.503 2.051 50 0 HEAARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000096323435 568731940 /nfs/dbraw/zinc/73/19/40/568731940.db2.gz JQNIMXMHFGSGHB-UHFFFAOYSA-N 0 0 408.499 2.367 50 0 HEAARN CN(C)c1ccc(C(=O)N2CCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)cc1 ZINC000096324183 568733377 /nfs/dbraw/zinc/73/33/77/568733377.db2.gz VDRJVTOEXNATCH-UHFFFAOYSA-N 0 0 421.476 2.400 50 0 HEAARN CC(=O)Nc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000021682284 568738138 /nfs/dbraw/zinc/73/81/38/568738138.db2.gz UJMWLYIJFIPLRN-UHFFFAOYSA-N 0 0 401.897 2.068 50 0 HEAARN CCc1nc(-c2ccc(C)c(S(=O)(=O)NCC(=O)Nc3nc(C)cs3)c2)no1 ZINC000021702402 568741821 /nfs/dbraw/zinc/74/18/21/568741821.db2.gz UYWYRQSTAFXLPK-UHFFFAOYSA-N 0 0 421.504 2.289 50 0 HEAARN CCOc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC ZINC000018895747 568742656 /nfs/dbraw/zinc/74/26/56/568742656.db2.gz NGLHUQGEYIIWEE-UHFFFAOYSA-N 0 0 414.505 2.145 50 0 HEAARN O=C(Cn1c(=O)oc2ccccc21)Nc1c2ccccc2oc1C(=O)N1CCOCC1 ZINC000018948318 568743998 /nfs/dbraw/zinc/74/39/98/568743998.db2.gz MJSQSSGMJGBICU-UHFFFAOYSA-N 0 0 421.409 2.452 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCN(c3ccc(F)c(C)c3)C2=O)cc1 ZINC000096396346 568744864 /nfs/dbraw/zinc/74/48/64/568744864.db2.gz NRUCNZHDVYOXAB-SFHVURJKSA-N 0 0 405.451 2.176 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000096396285 568744926 /nfs/dbraw/zinc/74/49/26/568744926.db2.gz LGBMWKLOHBBVHM-LJQANCHMSA-N 0 0 401.488 2.346 50 0 HEAARN CCc1nc2c(s1)c(C)nn(CC(=O)N1CCN(c3ccc(F)cc3)CC1)c2=O ZINC000096400104 568749415 /nfs/dbraw/zinc/74/94/15/568749415.db2.gz MKTBXNIKVLOLFF-UHFFFAOYSA-N 0 0 415.494 2.212 50 0 HEAARN COc1ccc([C@H](C)NC(=O)c2nnn3c2c(=O)[nH]c2cc(C)ccc23)cc1OC ZINC000096400229 568749512 /nfs/dbraw/zinc/74/95/12/568749512.db2.gz RDSKBFBJSKNHSH-LBPRGKRZSA-N 0 0 407.430 2.387 50 0 HEAARN CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc(-n4cnnc4)n3)cc2)CC1 ZINC000021721076 568750626 /nfs/dbraw/zinc/75/06/26/568750626.db2.gz WKDYPPSNUPOSGZ-UHFFFAOYSA-N 0 0 419.489 2.219 50 0 HEAARN COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc4nsnc43)C2=O)cc1 ZINC000019077978 568751118 /nfs/dbraw/zinc/75/11/18/568751118.db2.gz VAIBQHXNLGMZEP-IBGZPJMESA-N 0 0 411.443 2.106 50 0 HEAARN COc1ccc(-c2[nH]c3c(c2[C@@H]2C(=O)Nc4ccccc42)c(=O)[nH]c(=O)n3C)cc1 ZINC000086076866 568756007 /nfs/dbraw/zinc/75/60/07/568756007.db2.gz ZQYFUNNXCKDOJY-OAHLLOKOSA-N 0 0 402.410 2.315 50 0 HEAARN COc1ccc(OC)c(-c2[nH]c3[nH]c(=O)[nH]c(=O)c3c2[C@@H]2C(=O)Nc3ccccc32)c1 ZINC000086076966 568756123 /nfs/dbraw/zinc/75/61/23/568756123.db2.gz RJLROCJRYBETKD-OAHLLOKOSA-N 0 0 418.409 2.313 50 0 HEAARN O=C(CCCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)NCc1ccccc1 ZINC000021887911 568758814 /nfs/dbraw/zinc/75/88/14/568758814.db2.gz UJXZHWMIDUZKMX-UHFFFAOYSA-N 0 0 415.515 2.336 50 0 HEAARN COc1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(C(=O)N(C)C)cc1OC ZINC000025216077 568759534 /nfs/dbraw/zinc/75/95/34/568759534.db2.gz QPKHCGLQEXNTTE-UHFFFAOYSA-N 0 0 406.460 2.061 50 0 HEAARN CS(=O)(=O)c1ccc(C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1 ZINC000025211923 568759553 /nfs/dbraw/zinc/75/95/53/568759553.db2.gz NCCPKYSTEFITLX-UHFFFAOYSA-N 0 0 404.463 2.264 50 0 HEAARN O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1CCCn1ccnc1 ZINC000000978517 568759979 /nfs/dbraw/zinc/75/99/79/568759979.db2.gz RVRDSCHMAZIEQQ-UHFFFAOYSA-N 0 0 413.437 2.480 50 0 HEAARN COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC ZINC000004098919 568761489 /nfs/dbraw/zinc/76/14/89/568761489.db2.gz YJGVMLPVUAXIQN-HAEOHBJNSA-N 0 0 414.410 2.409 50 0 endogenous,investigational HEAARN CCOC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O ZINC000096592220 568763072 /nfs/dbraw/zinc/76/30/72/568763072.db2.gz BZJLVINGPCRDBS-ZWKOTPCHSA-N 0 0 405.520 2.016 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccccc2)cc1 ZINC000021940505 568763153 /nfs/dbraw/zinc/76/31/53/568763153.db2.gz BMETXYXHFZEPGC-QGZVFWFLSA-N 0 0 416.455 2.182 50 0 HEAARN C[C@H]1Oc2ccccc2C=C1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O ZINC000001020399 568763623 /nfs/dbraw/zinc/76/36/23/568763623.db2.gz RCTSFUITVXNDFQ-KELUXRKGSA-N 0 0 415.474 2.466 50 0 HEAARN 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O=C(CCc1cccnc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000012551774 568853787 /nfs/dbraw/zinc/85/37/87/568853787.db2.gz SNRIOIPXUUTMRR-UHFFFAOYSA-N 0 0 413.543 2.426 50 0 HEAARN CCN(CC)c1ccc(C(=O)O[C@@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000012553929 568854869 /nfs/dbraw/zinc/85/48/69/568854869.db2.gz JETGFDWDESOKFR-MAUKXSAKSA-N 0 0 410.536 2.114 50 0 HEAARN CCCCN(CC)C(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O ZINC000012556574 568855708 /nfs/dbraw/zinc/85/57/08/568855708.db2.gz BCFLKPJWBMUWAE-UHFFFAOYSA-N 0 0 411.506 2.077 50 0 HEAARN CCOC(=O)c1c(C)c(C)sc1NC(=O)COC(=O)CNC(=O)c1ccccc1 ZINC000003362017 568857543 /nfs/dbraw/zinc/85/75/43/568857543.db2.gz IRIPDLDVAVYIQH-UHFFFAOYSA-N 0 0 418.471 2.453 50 0 HEAARN COc1ccc([C@H](NC(=O)c2nn(C)c(=O)c3ccccc32)c2nccn2C)cc1 ZINC000012560335 568858346 /nfs/dbraw/zinc/85/83/46/568858346.db2.gz GJSXBYCTDUACCO-SFHVURJKSA-N 0 0 403.442 2.195 50 0 HEAARN Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000003485143 568860869 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HEAARN CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000003246680 568867302 /nfs/dbraw/zinc/86/73/02/568867302.db2.gz MZNMLYIASAJGNX-UHFFFAOYSA-N 0 0 422.441 2.238 50 0 HEAARN C[C@H]1CN(C(=O)COC(=O)c2ccc(I)cc2)C[C@H](C)O1 ZINC000003253702 568868153 /nfs/dbraw/zinc/86/81/53/568868153.db2.gz KXHHLLMHCICBOI-QWRGUYRKSA-N 0 0 403.216 2.084 50 0 HEAARN COc1ccc(NC(=O)COC(=O)CNC(=O)COc2ccccc2)cc1Cl ZINC000003262368 568869463 /nfs/dbraw/zinc/86/94/63/568869463.db2.gz NMAOHWQYVUOPDW-UHFFFAOYSA-N 0 0 406.822 2.026 50 0 HEAARN O=C(CSc1nnc(-c2ccccc2)o1)N1CC(=O)NC(=O)C12CCCCC2 ZINC000012601014 568869889 /nfs/dbraw/zinc/86/98/89/568869889.db2.gz WELSQQJXIAERAB-UHFFFAOYSA-N 0 0 400.460 2.017 50 0 HEAARN C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012601060 568869932 /nfs/dbraw/zinc/86/99/32/568869932.db2.gz NIFDBORMGPLQFI-IYBDPMFKSA-N 0 0 408.520 2.417 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@]3(CCc4ccccc4C3)C2=O)c1C ZINC000003279973 568871416 /nfs/dbraw/zinc/87/14/16/568871416.db2.gz HMAPUHIKXOAELI-QHCPKHFHSA-N 0 0 423.469 2.470 50 0 HEAARN Cc1sc2nc(COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)[nH]c(=O)c2c1C ZINC000003281864 568871770 /nfs/dbraw/zinc/87/17/70/568871770.db2.gz SIOCYHTYLXTHBP-JTQLQIEISA-N 0 0 411.439 2.329 50 0 HEAARN O=C(c1ccc(OC(F)F)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000012616705 568871969 /nfs/dbraw/zinc/87/19/69/568871969.db2.gz KBVAVTQBCPAMTK-UHFFFAOYSA-N 0 0 420.441 2.315 50 0 HEAARN O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N1CCOCC1 ZINC000299760746 568873354 /nfs/dbraw/zinc/87/33/54/568873354.db2.gz REVMLYOVOUDJSC-QFIPXVFZSA-N 0 0 402.466 2.404 50 0 HEAARN CC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](C)CC3)c(C(=O)[O-])c2)cc1 ZINC000058009125 568875197 /nfs/dbraw/zinc/87/51/97/568875197.db2.gz DXYBGBXSCHEDSR-UHFFFAOYSA-N 0 0 417.487 2.140 50 0 HEAARN CC(C)Cc1cc(CNC(=O)NCc2cc3n(n2)CCN(C(=O)C(C)C)C3)on1 ZINC000534631745 568878757 /nfs/dbraw/zinc/87/87/57/568878757.db2.gz ZSMIWTKDRQKQST-UHFFFAOYSA-N 0 0 402.499 2.067 50 0 HEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(N(C)C)cc2)c1 ZINC000003313720 568878884 /nfs/dbraw/zinc/87/88/84/568878884.db2.gz RNOOVLDXULXLAE-UHFFFAOYSA-N 0 0 414.414 2.121 50 0 HEAARN COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000004035046 568879266 /nfs/dbraw/zinc/87/92/66/568879266.db2.gz OPNVILBAHUBDGZ-IAGOWNOFSA-N 0 0 423.579 2.246 50 0 HEAARN CCCCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000003319146 568879938 /nfs/dbraw/zinc/87/99/38/568879938.db2.gz BWBDYRRYPYVMET-UHFFFAOYSA-N 0 0 402.900 2.198 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@H](C)C(=O)OC(C)(C)C)cc1 ZINC000004063008 568881576 /nfs/dbraw/zinc/88/15/76/568881576.db2.gz HXLIZEHBTYRIIJ-WBVHZDCISA-N 0 0 410.536 2.385 50 0 biogenic HEAARN COc1ccc(OCc2nnc(SCC(=O)N(C)Cc3ccccc3)n2N)cc1 ZINC000003330033 568881810 /nfs/dbraw/zinc/88/18/10/568881810.db2.gz CKZDLUURKJXEEF-UHFFFAOYSA-N 0 0 413.503 2.330 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(C[C@@H](O)c2ccccc2)C(=O)[C@]31C ZINC000004073137 568882405 /nfs/dbraw/zinc/88/24/05/568882405.db2.gz CDAVCEAHROLKJJ-YKSBVNFPSA-N 0 0 419.481 2.352 50 0 biogenic HEAARN O=C(COC(=O)C(O)(c1ccccc1)c1ccccc1)NC(=O)NCc1ccccc1 ZINC000003334705 568882561 /nfs/dbraw/zinc/88/25/61/568882561.db2.gz CUXNRWMMILMQPO-UHFFFAOYSA-N 0 0 418.449 2.492 50 0 HEAARN COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NC[C@H]1CCCO1 ZINC000004074111 568882563 /nfs/dbraw/zinc/88/25/63/568882563.db2.gz ZEMOGYCHCQGORA-CYXMAGCYSA-N 0 0 406.504 2.347 50 0 biogenic HEAARN Cc1c(C)[n+]([O-])c([C@H](c2ccc3ncccc3c2)C2C(=O)OC(C)(C)OC2=O)n1C ZINC000263587411 568882893 /nfs/dbraw/zinc/88/28/93/568882893.db2.gz GQDXZSLVTGXXCW-QGZVFWFLSA-N 0 0 409.442 2.408 50 0 HEAARN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C ZINC000004082597 568883281 /nfs/dbraw/zinc/88/32/81/568883281.db2.gz DBNHODAAFAHQNY-WWUWEVONSA-N 0 0 400.471 2.289 50 0 biogenic HEAARN O=C(CNc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OCCO2 ZINC000003345195 568884496 /nfs/dbraw/zinc/88/44/96/568884496.db2.gz RGFSBHSSKUJVDC-UHFFFAOYSA-N 0 0 417.487 2.293 50 0 HEAARN C[C@H](OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003348054 568884885 /nfs/dbraw/zinc/88/48/85/568884885.db2.gz GFDFWBDKRCWASF-LBPRGKRZSA-N 0 0 414.439 2.377 50 0 HEAARN O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1 ZINC000003357443 568887169 /nfs/dbraw/zinc/88/71/69/568887169.db2.gz VOIIXCMYFKIUDC-UHFFFAOYSA-N 0 0 414.527 2.225 50 0 HEAARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CN1C(=O)CN(C)C1=O)CC2 ZINC000003387333 568893637 /nfs/dbraw/zinc/89/36/37/568893637.db2.gz FNMCNYYYSBAHJA-JOCHJYFZSA-N 0 0 423.469 2.072 50 0 HEAARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1cccs1 ZINC000003392766 568894721 /nfs/dbraw/zinc/89/47/21/568894721.db2.gz ASMPYGCLXGWELJ-UHFFFAOYSA-N 0 0 422.528 2.396 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1 ZINC000003423063 568900256 /nfs/dbraw/zinc/90/02/56/568900256.db2.gz RFWBUHNTPXXNTD-UHFFFAOYSA-N 0 0 403.504 2.476 50 0 HEAARN COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CNC(=O)c2ccc(C)cc2)c1C ZINC000003428569 568900989 /nfs/dbraw/zinc/90/09/89/568900989.db2.gz MDMMMERUNBYWFS-AWEZNQCLSA-N 0 0 400.431 2.271 50 0 HEAARN CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1nc(-c2ccccc2)nc2ccccc21 ZINC000003437356 568902967 /nfs/dbraw/zinc/90/29/67/568902967.db2.gz BYAGORXTGDBMOP-QGZVFWFLSA-N 0 0 424.526 2.426 50 0 HEAARN O=c1cc(CSc2nc3ccccc3c(=O)n2CCCO)nc2sccn21 ZINC000003455003 568906291 /nfs/dbraw/zinc/90/62/91/568906291.db2.gz SNYHCCAESRYAHZ-UHFFFAOYSA-N 0 0 400.485 2.141 50 0 HEAARN Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)C2=O)cc1 ZINC000003461791 568907019 /nfs/dbraw/zinc/90/70/19/568907019.db2.gz ZYSWGEUNMJYILM-QFIPXVFZSA-N 0 0 408.458 2.103 50 0 HEAARN O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccccc1C(=O)NC1CC1 ZINC000003472570 568908011 /nfs/dbraw/zinc/90/80/11/568908011.db2.gz DKRSTIDIZIPPPA-UHFFFAOYSA-N 0 0 406.394 2.481 50 0 HEAARN COc1cc(/C=C/C(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)cc(Cl)c1OC ZINC000025688021 568909185 /nfs/dbraw/zinc/90/91/85/568909185.db2.gz NCZRKXGJSVOKTR-VOTSOKGWSA-N 0 0 423.941 2.429 50 0 HEAARN NS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)ccc1Cl ZINC000003498051 568909829 /nfs/dbraw/zinc/90/98/29/568909829.db2.gz KGDQTZFDJQSDRO-MRXNPFEDSA-N 0 0 422.890 2.338 50 0 HEAARN O=C(COC(=O)c1cc2c(s1)CCCC2)N1CCN(C(=O)c2ccco2)CC1 ZINC000003498859 568909922 /nfs/dbraw/zinc/90/99/22/568909922.db2.gz QKQYNHNMHOFIBN-UHFFFAOYSA-N 0 0 402.472 2.361 50 0 HEAARN COc1ccc(-c2nn3ccn(CC(=O)NC4CCCCC4)c(=O)c3c2CO)cc1 ZINC000263615133 568910068 /nfs/dbraw/zinc/91/00/68/568910068.db2.gz ASNORZYYMUNMJF-UHFFFAOYSA-N 0 0 410.474 2.113 50 0 HEAARN CCNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 ZINC000263616254 568910742 /nfs/dbraw/zinc/91/07/42/568910742.db2.gz HTVMKRHMNIFOHG-GOSISDBHSA-N 0 0 400.454 2.282 50 0 HEAARN COc1cccc(NC(=O)Cn2ccn3nc(-c4cccc(F)c4)c(CO)c3c2=O)c1 ZINC000263617869 568911667 /nfs/dbraw/zinc/91/16/67/568911667.db2.gz QCVZGVBLYOXGBM-UHFFFAOYSA-N 0 0 422.416 2.442 50 0 HEAARN O=C(c1n[nH]c2c1CCCC2)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1 ZINC000263618541 568911862 /nfs/dbraw/zinc/91/18/62/568911862.db2.gz UGPUJIGJVJUVGQ-UHFFFAOYSA-N 0 0 405.506 2.172 50 0 HEAARN COc1cc(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)ccc1OC(F)F ZINC000012690860 568914920 /nfs/dbraw/zinc/91/49/20/568914920.db2.gz INFIZLFJLJXDJU-JTQLQIEISA-N 0 0 400.403 2.435 50 0 HEAARN CCOc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)NCc2ccco2)cc1OCC ZINC000004144472 568916121 /nfs/dbraw/zinc/91/61/21/568916121.db2.gz WDXARHDFWFVXBL-CQSZACIVSA-N 0 0 418.446 2.055 50 0 HEAARN CCCCN(C(=O)c1cc(OC)cc(OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000003565630 568916158 /nfs/dbraw/zinc/91/61/58/568916158.db2.gz MNBUPGBVULOTQF-UHFFFAOYSA-N 0 0 418.494 2.239 50 0 HEAARN COc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(Cc2ccc4c(c2)OCO4)C3)cc1 ZINC000004145283 568916492 /nfs/dbraw/zinc/91/64/92/568916492.db2.gz ZFIPOBWYYPTMOX-FQEVSTJZSA-N 0 0 407.426 2.417 50 0 HEAARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cn1c(=O)cnc2ccccc21 ZINC000031173784 568917040 /nfs/dbraw/zinc/91/70/40/568917040.db2.gz VUHGAHLVROWYID-UHFFFAOYSA-N 0 0 400.385 2.162 50 0 HEAARN O=C(CCn1nnc2ccccc2c1=O)N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000031176221 568917332 /nfs/dbraw/zinc/91/73/32/568917332.db2.gz YRLACEKPMIVRGA-UHFFFAOYSA-N 0 0 402.458 2.464 50 0 HEAARN O=C(N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(Br)o1 ZINC000004497614 568917785 /nfs/dbraw/zinc/91/77/85/568917785.db2.gz GWNCVJUEKSJKFV-JTQLQIEISA-N 0 0 407.220 2.349 50 0 HEAARN CCOC(=O)N1CCN(C(=O)COC(=O)Cc2csc(-c3ccsc3)n2)CC1 ZINC000019173134 568918248 /nfs/dbraw/zinc/91/82/48/568918248.db2.gz ZRSJLSLPBYZXDZ-UHFFFAOYSA-N 0 0 423.516 2.258 50 0 HEAARN COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000003598334 568918756 /nfs/dbraw/zinc/91/87/56/568918756.db2.gz CRTKXQZNFVBCMJ-UHFFFAOYSA-N 0 0 424.906 2.300 50 0 HEAARN CCOCCCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1ccc(OC)cc1 ZINC000003626135 568920749 /nfs/dbraw/zinc/92/07/49/568920749.db2.gz PNRSNTQVHCPDDE-HXUWFJFHSA-N 0 0 414.458 2.438 50 0 HEAARN CN(C)S(=O)(=O)c1ccccc1CNS(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000012729575 568921365 /nfs/dbraw/zinc/92/13/65/568921365.db2.gz KGVXEJJTYLKTBQ-UHFFFAOYSA-N 0 0 408.545 2.294 50 0 HEAARN CC[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N1CCOCC1 ZINC000004599149 568921840 /nfs/dbraw/zinc/92/18/40/568921840.db2.gz ZWLJPYNXPXXMJD-MAUKXSAKSA-N 0 0 417.531 2.305 50 0 HEAARN CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NC[C@@H]1COCCO1 ZINC000083869706 568921969 /nfs/dbraw/zinc/92/19/69/568921969.db2.gz YLSMRSNIBNMGCA-GFCCVEGCSA-N 0 0 423.263 2.464 50 0 HEAARN COc1cc2nc(SCC(N)=O)n3c(Cc4ccccc4)c(O)nc3c2cc1OC ZINC000001399033 568926042 /nfs/dbraw/zinc/92/60/42/568926042.db2.gz JWHOTLIOQSNCTG-OAHLLOKOSA-N 0 0 424.482 2.124 50 0 HEAARN O=C(NCc1[nH]nc2c1CCCCC2)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000670454187 568929481 /nfs/dbraw/zinc/92/94/81/568929481.db2.gz ODWJIAZGTAPDON-IBGZPJMESA-N 0 0 420.510 2.287 50 0 HEAARN O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1C[C@H](O)CN1CCOCC1 ZINC000012741913 568929890 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COc1cccc(CNC(=O)CCc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)c1 ZINC000015736301 568984725 /nfs/dbraw/zinc/98/47/25/568984725.db2.gz VLCZDAJXMVJCJZ-UHFFFAOYSA-N 0 0 421.432 2.277 50 0 HEAARN COc1ccc(-n2ccn3c(CCC(=O)NCCc4ccccc4)nnc3c2=O)cc1 ZINC000015736411 568984943 /nfs/dbraw/zinc/98/49/43/568984943.db2.gz YZRRCQYGMSBAAZ-UHFFFAOYSA-N 0 0 417.469 2.180 50 0 HEAARN Cc1nnc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1C1CC1 ZINC000008248921 568985106 /nfs/dbraw/zinc/98/51/06/568985106.db2.gz DONDJOZIHRLOJP-QGZVFWFLSA-N 0 0 420.560 2.229 50 0 HEAARN O=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3nnsc3Cl)c12 ZINC000012811950 568985841 /nfs/dbraw/zinc/98/58/41/568985841.db2.gz SAYDQFZXXUEHDW-UHFFFAOYSA-N 0 0 408.896 2.489 50 0 HEAARN O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cn2ccccc2n1 ZINC000008279351 568987336 /nfs/dbraw/zinc/98/73/36/568987336.db2.gz MFHAJVXPDKFYHS-UHFFFAOYSA-N 0 0 412.515 2.368 50 0 HEAARN C[C@@H](OC(=O)CCCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc2c(c1)CCC2 ZINC000012813746 568987908 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50 0 HEAARN CS(=O)(=O)N1CCCc2cc(C(=O)Cn3nnc(-c4ccc(F)cc4)n3)ccc21 ZINC000008363657 568995272 /nfs/dbraw/zinc/99/52/72/568995272.db2.gz GYRFTTGKRWUPLM-UHFFFAOYSA-N 0 0 415.450 2.074 50 0 HEAARN CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(C)=O)C(C)C)CC2)cc1 ZINC000008389684 568996614 /nfs/dbraw/zinc/99/66/14/568996614.db2.gz IDTZVZHXVJOVKL-JXFKEZNVSA-N 0 0 423.579 2.194 50 0 HEAARN COc1ccc(CNC(=O)Nc2ccc(CC(=O)N3CCOCC3)cc2)cc1OC ZINC000038489840 568997842 /nfs/dbraw/zinc/99/78/42/568997842.db2.gz PMIPYFNJZJBWCV-UHFFFAOYSA-N 0 0 413.474 2.427 50 0 HEAARN CCOC(=O)C1=C(COC(=O)CCc2nc3ccccc3s2)NC(=O)N[C@@H]1C ZINC000006085997 568998106 /nfs/dbraw/zinc/99/81/06/568998106.db2.gz CMAWYFZFSBTBPJ-LLVKDONJSA-N 0 0 403.460 2.291 50 0 HEAARN CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnnn1Cc1cccs1 ZINC000008391627 568998265 /nfs/dbraw/zinc/99/82/65/568998265.db2.gz CZBOJUMSTMUQJH-ZDUSSCGKSA-N 0 0 417.516 2.173 50 0 HEAARN CCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 ZINC000013203963 568998774 /nfs/dbraw/zinc/99/87/74/568998774.db2.gz DZTVKQIYFDGUOO-UHFFFAOYSA-N 0 0 406.284 2.446 50 0 HEAARN COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)c2ccc3c(c2)CCC(=O)N3)C1=O ZINC000008429112 569002494 /nfs/dbraw/zinc/00/24/94/569002494.db2.gz PWAQMQPKMHXUQB-QHCPKHFHSA-N 0 0 421.453 2.316 50 0 HEAARN O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000008428923 569002539 /nfs/dbraw/zinc/00/25/39/569002539.db2.gz AMOYELBATGNBGG-HNNXBMFYSA-N 0 0 414.549 2.015 50 0 HEAARN COc1ccc(-c2nc(C)cc(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)cc1 ZINC000067198629 569003242 /nfs/dbraw/zinc/00/32/42/569003242.db2.gz XXLOVCMQBKFMOH-UHFFFAOYSA-N 0 0 407.426 2.272 50 0 HEAARN CCn1c2ccccc2nc1SCC(=O)N1CC(=O)NC(=O)C12CCCCC2 ZINC000008461273 569004201 /nfs/dbraw/zinc/00/42/01/569004201.db2.gz SADFHMPAKUIKMU-UHFFFAOYSA-N 0 0 400.504 2.336 50 0 HEAARN O=C(CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)NC1CCCC1 ZINC000085645204 569005321 /nfs/dbraw/zinc/00/53/21/569005321.db2.gz ZGKJCGYJRQZAKE-UHFFFAOYSA-N 0 0 419.551 2.445 50 0 HEAARN CCCNS(=O)(=O)c1cc(-c2ccc(=O)n(-c3c(C)noc3C)n2)ccc1OC ZINC000085652125 569006071 /nfs/dbraw/zinc/00/60/71/569006071.db2.gz VSUWVIPXBQQCBO-UHFFFAOYSA-N 0 0 418.475 2.201 50 0 HEAARN CCN(C(=O)CSc1nc2c(nc[nH]c2=O)n1C[C@@H]1CCCO1)c1ccccc1 ZINC000085704144 569007029 /nfs/dbraw/zinc/00/70/29/569007029.db2.gz CENMMAWPYSRNEX-HNNXBMFYSA-N 0 0 413.503 2.444 50 0 HEAARN Cc1cc(C)n(-c2ccc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nn2)n1 ZINC000021774194 569008112 /nfs/dbraw/zinc/00/81/12/569008112.db2.gz QCSMEAJMAPXESN-UHFFFAOYSA-N 0 0 412.519 2.098 50 0 HEAARN COC(=O)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)OC)cc1 ZINC000085878405 569009795 /nfs/dbraw/zinc/00/97/95/569009795.db2.gz WCRYLWTUQGBFTO-XLIONFOSSA-N 0 0 410.378 2.411 50 0 biogenic HEAARN COc1ccccc1OCCNS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000015822191 569010748 /nfs/dbraw/zinc/01/07/48/569010748.db2.gz HXJQTBVDVRCANU-UHFFFAOYSA-N 0 0 412.851 2.037 50 0 HEAARN Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1C ZINC000015822242 569010766 /nfs/dbraw/zinc/01/07/66/569010766.db2.gz HPTHNBBEAIZAKD-UHFFFAOYSA-N 0 0 417.487 2.202 50 0 HEAARN COc1cnc(CSc2nnnn2C)cc1OCC(=O)Nc1cccc(F)c1 ZINC000015824183 569011177 /nfs/dbraw/zinc/01/11/77/569011177.db2.gz RPZLPSHYYUPIIV-UHFFFAOYSA-N 0 0 404.427 2.063 50 0 HEAARN CCCn1nc(-n2cnnc2)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1C ZINC000015830728 569012120 /nfs/dbraw/zinc/01/21/20/569012120.db2.gz HVCGKKGGVFMREO-UHFFFAOYSA-N 0 0 400.439 2.460 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1 ZINC000015842636 569013852 /nfs/dbraw/zinc/01/38/52/569013852.db2.gz PSNGWAPFBZPQGA-UHFFFAOYSA-N 0 0 402.428 2.182 50 0 HEAARN COc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c(OC)c1 ZINC000015842972 569013899 /nfs/dbraw/zinc/01/38/99/569013899.db2.gz LUHVNVHLFSQPOM-LBPRGKRZSA-N 0 0 404.444 2.269 50 0 HEAARN COc1cccc(CCNC(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)c1 ZINC000015858601 569014928 /nfs/dbraw/zinc/01/49/28/569014928.db2.gz YYOFYZIHHZKVGR-UHFFFAOYSA-N 0 0 416.499 2.370 50 0 biogenic HEAARN CCOC(=O)C1CCN(C(=O)CSc2n[nH]c(-c3ccc(OC)cc3)n2)CC1 ZINC000006154579 569015311 /nfs/dbraw/zinc/01/53/11/569015311.db2.gz DLSUQCGIORSAGI-UHFFFAOYSA-N 0 0 404.492 2.374 50 0 HEAARN COC(=O)c1cc(-c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)s2)on1 ZINC000015864630 569016648 /nfs/dbraw/zinc/01/66/48/569016648.db2.gz FDKMFFQJBCOIMP-UHFFFAOYSA-N 0 0 422.440 2.397 50 0 HEAARN CCOc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(C)c(Cl)c1)c(=O)n2C ZINC000015880431 569017915 /nfs/dbraw/zinc/01/79/15/569017915.db2.gz PRPQWELNFJDEEK-UHFFFAOYSA-N 0 0 416.865 2.403 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)cc1 ZINC000012894263 569020148 /nfs/dbraw/zinc/02/01/48/569020148.db2.gz QGJVZZYTCZXWMU-UHFFFAOYSA-N 0 0 424.544 2.051 50 0 HEAARN CNS(=O)(=O)Cc1ccccc1CNC(=O)COc1ccc(F)cc1Cl ZINC000012895613 569020265 /nfs/dbraw/zinc/02/02/65/569020265.db2.gz IFDGFNJOHOCTQS-UHFFFAOYSA-N 0 0 400.859 2.224 50 0 HEAARN COc1cccc(N2C[C@H](C(=O)Nn3cnc4sc(C)c(C)c4c3=O)CC2=O)c1 ZINC000012917994 569022640 /nfs/dbraw/zinc/02/26/40/569022640.db2.gz XEIVBRISJGMYRX-CYBMUJFWSA-N 0 0 412.471 2.207 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N(C)C3CCCCC3)cc2C[C@H]1C ZINC000015935217 569023168 /nfs/dbraw/zinc/02/31/68/569023168.db2.gz VBVOWDAQEATDID-OAHLLOKOSA-N 0 0 421.563 2.444 50 0 HEAARN C[C@@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 ZINC000035288728 569023824 /nfs/dbraw/zinc/02/38/24/569023824.db2.gz AIXSPIBFJIRTQZ-QZTJIDSGSA-N 0 0 401.532 2.259 50 0 HEAARN O=C(Cn1ncc2c3ccccc3[nH]c2c1=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000015943183 569024300 /nfs/dbraw/zinc/02/43/00/569024300.db2.gz IKHNUXOARBSZPH-UHFFFAOYSA-N 0 0 405.433 2.366 50 0 HEAARN COC(=O)c1ccc(S(=O)(=O)NC[C@@](O)(c2ccsc2)c2ccco2)cc1 ZINC000575414049 569024968 /nfs/dbraw/zinc/02/49/68/569024968.db2.gz VMRZQXQUCBNZEC-GOSISDBHSA-N 0 0 407.469 2.342 50 0 HEAARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3)nc2)C1=O ZINC000012934062 569025874 /nfs/dbraw/zinc/02/58/74/569025874.db2.gz ORTYUIWODUTOPC-QFIPXVFZSA-N 0 0 407.474 2.478 50 0 HEAARN CNS(=O)(=O)c1cc(C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc(C)c1C ZINC000012936926 569027333 /nfs/dbraw/zinc/02/73/33/569027333.db2.gz KEKWMRGOIIWKGF-UHFFFAOYSA-N 0 0 415.515 2.490 50 0 HEAARN Cc1cc(C)nc(N2CCN(S(=O)(=O)c3ccccc3Br)CC2)n1 ZINC000012936858 569027370 /nfs/dbraw/zinc/02/73/70/569027370.db2.gz VCDFYSPGCNMCNC-UHFFFAOYSA-N 0 0 411.325 2.367 50 0 HEAARN CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1 ZINC000012941107 569028577 /nfs/dbraw/zinc/02/85/77/569028577.db2.gz GTSHBSUFYMHCTM-SFHVURJKSA-N 0 0 402.472 2.436 50 0 HEAARN CS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 ZINC000012946685 569029141 /nfs/dbraw/zinc/02/91/41/569029141.db2.gz QDJZVPOFXCILLI-UHFFFAOYSA-N 0 0 400.566 2.390 50 0 HEAARN Cn1ccnc1[C@H](NC(=O)c1cnc2n(c1=O)CCS2)c1ccc(Cl)cc1 ZINC000016263175 569030409 /nfs/dbraw/zinc/03/04/09/569030409.db2.gz KYELUJWZZOQKCA-CQSZACIVSA-N 0 0 401.879 2.255 50 0 HEAARN Cc1cccc(N2CCN(C(=O)c3ccc(CCNS(C)(=O)=O)s3)CC2)c1 ZINC000016297772 569031055 /nfs/dbraw/zinc/03/10/55/569031055.db2.gz ORASWLFXGJNLFN-UHFFFAOYSA-N 0 0 407.561 2.111 50 0 HEAARN CC(C)NC(=O)C(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3F)o2)CC1 ZINC000053719909 569032591 /nfs/dbraw/zinc/03/25/91/569032591.db2.gz CEENPCBJLGAEOM-UHFFFAOYSA-N 0 0 415.465 2.214 50 0 HEAARN COc1ccc(CCS(=O)(=O)NC[C@@](O)(c2ccccc2)C2CCOCC2)cc1 ZINC000575613255 569032635 /nfs/dbraw/zinc/03/26/35/569032635.db2.gz QOEMVEMDBBNVLE-JOCHJYFZSA-N 0 0 419.543 2.472 50 0 HEAARN Cc1ccccc1-c1noc(N2CCC(C(=O)NCCCN3CCCC3=O)CC2)n1 ZINC000035375015 569033971 /nfs/dbraw/zinc/03/39/71/569033971.db2.gz ILCVVIXTSCZMJE-UHFFFAOYSA-N 0 0 411.506 2.390 50 0 HEAARN CCOC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2F)cn1C ZINC000035376125 569034140 /nfs/dbraw/zinc/03/41/40/569034140.db2.gz VPDHYKPJFSMCFP-MRXNPFEDSA-N 0 0 423.466 2.133 50 0 HEAARN Cc1cccc(C(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)c1 ZINC000035376493 569034167 /nfs/dbraw/zinc/03/41/67/569034167.db2.gz XBKVGPOIQBPDOB-UHFFFAOYSA-N 0 0 405.498 2.471 50 0 HEAARN CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)N1CCCC[C@@H]1C ZINC000035374013 569034241 /nfs/dbraw/zinc/03/42/41/569034241.db2.gz XTYIDMPHYNNZPP-INIZCTEOSA-N 0 0 423.517 2.137 50 0 HEAARN CC[C@H](C)NC(=O)CN1c2ccc(S(=O)(=O)N3CCCC3)cc2C(C)(C)C1=O ZINC000035398686 569035201 /nfs/dbraw/zinc/03/52/01/569035201.db2.gz LZGNQTAEQWHGHZ-AWEZNQCLSA-N 0 0 407.536 2.010 50 0 HEAARN Cc1nn(CCNS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)c(C)c1-c1ccco1 ZINC000575615568 569036177 /nfs/dbraw/zinc/03/61/77/569036177.db2.gz QMIRLAFHTCJNRS-UHFFFAOYSA-N 0 0 416.459 2.183 50 0 HEAARN COc1ccc(CCNC(=O)Cn2cnc3c4cc(F)ccc4[nH]c3c2=O)cc1OC ZINC000035423559 569036386 /nfs/dbraw/zinc/03/63/86/569036386.db2.gz MXDOXDXQKMBGTE-UHFFFAOYSA-N 0 0 424.432 2.393 50 0 HEAARN O=C(Nc1ccccc1C(=O)N[C@H]1CCS(=O)(=O)C1)c1nsc2ccccc21 ZINC000035447714 569037428 /nfs/dbraw/zinc/03/74/28/569037428.db2.gz VBEZPUUFCLOXSM-LBPRGKRZSA-N 0 0 415.496 2.466 50 0 HEAARN CC[C@H]1Oc2cc(S(=O)(=O)N(C)CC(=O)N3CCCCCC3)c(C)cc2NC1=O ZINC000035453068 569037753 /nfs/dbraw/zinc/03/77/53/569037753.db2.gz FVZCTZLMXGMBPJ-MRXNPFEDSA-N 0 0 423.535 2.128 50 0 HEAARN Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 ZINC000035462085 569038029 /nfs/dbraw/zinc/03/80/29/569038029.db2.gz HIKSEEIQVIPRGD-UHFFFAOYSA-N 0 0 403.446 2.139 50 0 HEAARN O=C(CN1CCN(c2cc3c(nn2)CCC3)CC1)Nc1ccc(Br)cc1 ZINC000575618545 569038030 /nfs/dbraw/zinc/03/80/30/569038030.db2.gz CKJAHDWUVKHDHX-UHFFFAOYSA-N 0 0 416.323 2.489 50 0 HEAARN COc1cccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1 ZINC000006301539 569038479 /nfs/dbraw/zinc/03/84/79/569038479.db2.gz OYIXSSNEUJHUNS-UHFFFAOYSA-N 0 0 406.460 2.049 50 0 HEAARN CN(CCc1noc(C2CCCCC2)n1)S(=O)(=O)c1ccc2c(c1)CC(=O)N2C ZINC000035479549 569038661 /nfs/dbraw/zinc/03/86/61/569038661.db2.gz FWKKEVOMPBRVFW-UHFFFAOYSA-N 0 0 418.519 2.499 50 0 HEAARN O=C(CCn1nc(C(=O)N2CCc3ccccc32)ccc1=O)N1CCc2ccccc21 ZINC000035482031 569039550 /nfs/dbraw/zinc/03/95/50/569039550.db2.gz WMCLPJOPHVHIFU-UHFFFAOYSA-N 0 0 414.465 2.426 50 0 HEAARN O=C(OCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000006315942 569040222 /nfs/dbraw/zinc/04/02/22/569040222.db2.gz DFSOJHFZDPNGSL-UHFFFAOYSA-N 0 0 413.455 2.065 50 0 HEAARN Cc1[nH]c(C(=O)N2CCC(CC(=O)N3CCOCC3)CC2)c(C)c1C(=O)OC(C)C ZINC000035502243 569040401 /nfs/dbraw/zinc/04/04/01/569040401.db2.gz KXCCTNYEJPGEEL-UHFFFAOYSA-N 0 0 419.522 2.298 50 0 HEAARN CN(C(=O)CN1CCc2sccc2[C@H]1c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000229691051 569040639 /nfs/dbraw/zinc/04/06/39/569040639.db2.gz BRCLRZPQZYHMPM-OXQOHEQNSA-N 0 0 404.557 2.341 50 0 HEAARN COc1cc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(F)cc2)cc(OC)c1 ZINC000035507715 569040978 /nfs/dbraw/zinc/04/09/78/569040978.db2.gz SOIRQSJOMSSQKT-KRWDZBQOSA-N 0 0 422.434 2.161 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NC(C)C)C(=O)CCS2 ZINC000035508333 569041007 /nfs/dbraw/zinc/04/10/07/569041007.db2.gz RRLOSOMTOZBXLU-UHFFFAOYSA-N 0 0 413.565 2.071 50 0 HEAARN O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cc(-n3cccc3)ncn2)CC1 ZINC000090607851 569042095 /nfs/dbraw/zinc/04/20/95/569042095.db2.gz AGUMTWMMLVEHNK-UHFFFAOYSA-N 0 0 403.895 2.432 50 0 HEAARN COc1ccc(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)cc1Cl ZINC000090607846 569042113 /nfs/dbraw/zinc/04/21/13/569042113.db2.gz MVBIOAIDLHUSQY-UHFFFAOYSA-N 0 0 407.883 2.320 50 0 HEAARN COc1ccc(CCNC(=O)CSc2nnc3nc(C)cc(C)n32)cc1OC ZINC000006326325 569043323 /nfs/dbraw/zinc/04/33/23/569043323.db2.gz QBHXYUJGULJKAN-UHFFFAOYSA-N 0 0 401.492 2.209 50 0 HEAARN COc1ccc(C2=C(C)C(=O)N(CC(=O)NCc3cccc(C)c3)S2(=O)=O)cc1 ZINC000035534624 569043389 /nfs/dbraw/zinc/04/33/89/569043389.db2.gz JIBCSJHIULZYTE-UHFFFAOYSA-N 0 0 414.483 2.223 50 0 HEAARN CCOc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000006340960 569043688 /nfs/dbraw/zinc/04/36/88/569043688.db2.gz BKAOTKHRQAGRNB-UHFFFAOYSA-N 0 0 420.487 2.367 50 0 HEAARN COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 ZINC000006335589 569044245 /nfs/dbraw/zinc/04/42/45/569044245.db2.gz ONHYILZIZBFMAK-UHFFFAOYSA-N 0 0 414.936 2.486 50 0 HEAARN 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O=C(COc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000007653385 569299012 /nfs/dbraw/zinc/29/90/12/569299012.db2.gz RDUREHFLQGXCTB-UHFFFAOYSA-N 0 0 412.870 2.391 50 0 HEAARN CC[C@H](C(=O)N1CCOCC1)n1cc(C)s/c1=N\C(=O)c1cccc(OC)c1 ZINC000037437675 569299356 /nfs/dbraw/zinc/29/93/56/569299356.db2.gz ZKHKMHFWYXKGHU-QBEKEKFNSA-N 0 0 403.504 2.418 50 0 HEAARN Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 ZINC000007671575 569300182 /nfs/dbraw/zinc/30/01/82/569300182.db2.gz VUJFPDPCIBEMKB-UHFFFAOYSA-N 0 0 416.499 2.303 50 0 HEAARN O=C(COC(=O)[C@@H](Sc1ccccc1)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000007707050 569301540 /nfs/dbraw/zinc/30/15/40/569301540.db2.gz DXYOJXHNZMUQKS-APWZRJJASA-N 0 0 419.524 2.367 50 0 HEAARN CSc1nc2nc(C)c(CC(=O)OCC(=O)N[C@H]3CCCC[C@H]3C)c(C)n2n1 ZINC000007709235 569301730 /nfs/dbraw/zinc/30/17/30/569301730.db2.gz KOTKGKQBBAWSSK-ABAIWWIYSA-N 0 0 405.524 2.244 50 0 HEAARN COc1ccccc1OCC(=O)c1ccc2c(c1)N([C@@H](C)C(=O)NC1CC1)C(=O)CO2 ZINC000037511965 569302504 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Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(N)cc1 ZINC000007813685 569312344 /nfs/dbraw/zinc/31/23/44/569312344.db2.gz DKXGDOFVYBBFJY-CYBMUJFWSA-N 0 0 405.476 2.012 50 0 HEAARN C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)N3CC[C@](C)(O)C3)ccc2Cl)C1 ZINC000252670194 569319259 /nfs/dbraw/zinc/31/92/59/569319259.db2.gz JVGHJGXAIBBDMO-UGSOOPFHSA-N 0 0 400.928 2.358 50 0 HEAARN COc1ccc(-c2nnc(SCCc3c(C)nc4ccccn4c3=O)n2N)cc1 ZINC000253400468 569365569 /nfs/dbraw/zinc/36/55/69/569365569.db2.gz JWXCIXIQPMGEQB-UHFFFAOYSA-N 0 0 408.487 2.319 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)CC[C@@H]1NC(=O)N(c3ccccc3)C1=O)CC2 ZINC000253401964 569365643 /nfs/dbraw/zinc/36/56/43/569365643.db2.gz FYHINOPSRJGYQM-SFHVURJKSA-N 0 0 423.469 2.494 50 0 biogenic HEAARN CCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000054979056 569372846 /nfs/dbraw/zinc/37/28/46/569372846.db2.gz NRCBVDHSKSENFU-LJQANCHMSA-N 0 0 401.463 2.318 50 0 HEAARN O=C([C@H]1C[C@H]1c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000027576942 569374841 /nfs/dbraw/zinc/37/48/41/569374841.db2.gz DGDUZMKRPZIHKB-WFXMLNOXSA-N 0 0 410.445 2.440 50 0 HEAARN Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@](O)(c3ccsc3)c3ccco3)cc21 ZINC000253472452 569381442 /nfs/dbraw/zinc/38/14/42/569381442.db2.gz MNHJNPRXCAKWCU-SFHVURJKSA-N 0 0 420.468 2.000 50 0 HEAARN O=C(NCc1nnc2ccc(-c3ccsc3)nn21)c1n[nH]c(=O)c2ccccc21 ZINC000253472629 569381678 /nfs/dbraw/zinc/38/16/78/569381678.db2.gz NYOKQWJBRTVKSF-UHFFFAOYSA-N 0 0 403.427 2.019 50 0 HEAARN COc1ccc(/C=C2\SC(=O)N(CCCC(=O)N3CCOCC3)C2=O)cc1OC ZINC000012600572 569402085 /nfs/dbraw/zinc/40/20/85/569402085.db2.gz ZJUSWVDDQDIHQM-LGMDPLHJSA-N 0 0 420.487 2.379 50 0 HEAARN C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@@H](C)C(=O)N(C)C1CCCCC1 ZINC000012811155 569403712 /nfs/dbraw/zinc/40/37/12/569403712.db2.gz DPWDQTVLBQBFRT-KGLIPLIRSA-N 0 0 414.499 2.215 50 0 HEAARN CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O ZINC000012903614 569404799 /nfs/dbraw/zinc/40/47/99/569404799.db2.gz HDCVFVNNGSUQIV-LJQANCHMSA-N 0 0 400.460 2.033 50 0 HEAARN O=C(Nc1ccc2c(c1)NC(=O)CO2)c1cccc(S(=O)(=O)NC2CCCC2)c1 ZINC000012990166 569406131 /nfs/dbraw/zinc/40/61/31/569406131.db2.gz SIDHNNNZVSBIJC-UHFFFAOYSA-N 0 0 415.471 2.491 50 0 HEAARN CC(=O)NCCOC(=O)c1cc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)ccc1Cl ZINC000013119701 569409536 /nfs/dbraw/zinc/40/95/36/569409536.db2.gz NESDUGPCHBFRDX-BETUJISGSA-N 0 0 416.927 2.300 50 0 HEAARN CCS(=O)(=O)N1CSC[C@@H]1C(=O)NCc1csc(-c2cccs2)n1 ZINC000013354731 569411317 /nfs/dbraw/zinc/41/13/17/569411317.db2.gz MKPCGPVHXVEUOY-LLVKDONJSA-N 0 0 403.576 2.212 50 0 HEAARN COc1ccc(NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)c(OC)c1 ZINC000013369779 569412704 /nfs/dbraw/zinc/41/27/04/569412704.db2.gz ISAPGELEXPYRBC-QYXWGXCQSA-N 0 0 409.435 2.039 50 0 HEAARN Cn1nc(C(=O)N(CCn2ccnc2)Cc2ccccc2Br)ccc1=O ZINC000328589781 569414738 /nfs/dbraw/zinc/41/47/38/569414738.db2.gz BRSLBMVTDLKCTD-UHFFFAOYSA-N 0 0 416.279 2.082 50 0 HEAARN COCC[C@H]1COCCN1C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 ZINC000328594160 569415624 /nfs/dbraw/zinc/41/56/24/569415624.db2.gz VRYHTXYXWPGNRE-SFHVURJKSA-N 0 0 408.454 2.360 50 0 HEAARN CC(=O)N1CCc2ccc(S(=O)(=O)NCCc3nnc(-c4ccccc4)o3)cc21 ZINC000079012773 569423571 /nfs/dbraw/zinc/42/35/71/569423571.db2.gz JQTPUYPLAQCODG-UHFFFAOYSA-N 0 0 412.471 2.167 50 0 HEAARN COc1cccc(CNC(=O)Nc2cc(C3CC3)nn2[C@H]2CCS(=O)(=O)C2)c1 ZINC000079015055 569423830 /nfs/dbraw/zinc/42/38/30/569423830.db2.gz NPYZVPQDJGKEAK-HNNXBMFYSA-N 0 0 404.492 2.450 50 0 HEAARN Cn1c2ncn(CC(=O)N(Cc3ccccc3)[C@H]3CCCC3(C)C)c2c(=O)n(C)c1=O ZINC000079022514 569424492 /nfs/dbraw/zinc/42/44/92/569424492.db2.gz LRBUOIJFOUNAKW-KRWDZBQOSA-N 0 0 423.517 2.041 50 0 HEAARN O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000019599560 569424969 /nfs/dbraw/zinc/42/49/69/569424969.db2.gz UHSAAOSBHLYKKG-UHFFFAOYSA-N 0 0 420.462 2.134 50 0 HEAARN COC(=O)CCN(Cc1ccncc1)C(=O)c1ccc(Cl)c(N2CCNC2=O)c1 ZINC000079057597 569426025 /nfs/dbraw/zinc/42/60/25/569426025.db2.gz OLJRIEVHQIMFGZ-UHFFFAOYSA-N 0 0 416.865 2.470 50 0 HEAARN COc1ccc(-c2nc(CC(=O)N3CCN(C)C(=O)C3(C)C)cs2)cc1OC ZINC000079070950 569426748 /nfs/dbraw/zinc/42/67/48/569426748.db2.gz QXDCIKPGKYNXNQ-UHFFFAOYSA-N 0 0 403.504 2.449 50 0 HEAARN CCOc1ccc(-n2ncc(C(=O)N[C@@H]3CCCCC[C@H]3C(=O)OC)c2C)nn1 ZINC000079072409 569426826 /nfs/dbraw/zinc/42/68/26/569426826.db2.gz GBUCVMIDSFVFEF-GDBMZVCRSA-N 0 0 401.467 2.221 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)n2)c(F)c1 ZINC000079475451 569431523 /nfs/dbraw/zinc/43/15/23/569431523.db2.gz UDGLVRNCQHXENX-NYHFZMIOSA-N 0 0 415.465 2.212 50 0 HEAARN CC(C)(C)OC(=O)NC1CCN(C(=O)CCN2C(=O)CC3(CCCC3)C2=O)CC1 ZINC000079486649 569432123 /nfs/dbraw/zinc/43/21/23/569432123.db2.gz KRIBAKHVGFQENG-UHFFFAOYSA-N 0 0 407.511 2.212 50 0 HEAARN COc1cccc(CNC(=O)c2nsc(C(=O)NCc3ccc(C)o3)c2N)c1 ZINC000067246186 571054383 /nfs/dbraw/zinc/05/43/83/571054383.db2.gz VWFQVVVKERBSPY-UHFFFAOYSA-N 0 0 400.460 2.495 50 0 HEAARN Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)C[C@@H]3COc4ccccc4O3)C2=O)cc1 ZINC000008502642 571062540 /nfs/dbraw/zinc/06/25/40/571062540.db2.gz ZDVOEKVFLVBZDY-UZUQRXQVSA-N 0 0 423.469 2.060 50 0 HEAARN COc1ccc(NC(=O)Cn2c(=O)c(CCO)c(C)nc2-c2ccccc2)c(OC)c1 ZINC000067300156 571073605 /nfs/dbraw/zinc/07/36/05/571073605.db2.gz HNOXODJLJGNFPX-UHFFFAOYSA-N 0 0 423.469 2.409 50 0 HEAARN Cc1nc(-c2cccc(Cl)c2)n(CC(=O)NCc2ccco2)c(=O)c1CCO ZINC000067301501 571074309 /nfs/dbraw/zinc/07/43/09/571074309.db2.gz JTECQAYHVLFXTN-UHFFFAOYSA-N 0 0 401.850 2.316 50 0 HEAARN COC(=O)C(=CNc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)cc1 ZINC000067340453 571080802 /nfs/dbraw/zinc/08/08/02/571080802.db2.gz GSYAZWQKXNKIOB-LDADJPATSA-N 0 0 405.428 2.367 50 0 HEAARN CCOc1cc(=O)c(C(=O)N2CCN(C(C)C)CC2)nn1-c1ccc(F)c(F)c1 ZINC000067350215 571081516 /nfs/dbraw/zinc/08/15/16/571081516.db2.gz HDEMNUDBARSMNO-UHFFFAOYSA-N 0 0 406.433 2.076 50 0 HEAARN COc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2cccc(-n3cnnn3)c2)c1 ZINC000008561952 571081934 /nfs/dbraw/zinc/08/19/34/571081934.db2.gz KHHGBUUROKFBAF-IBGZPJMESA-N 0 0 409.446 2.422 50 0 HEAARN CCS(=O)(=O)N1CCc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc21 ZINC000008587150 571083554 /nfs/dbraw/zinc/08/35/54/571083554.db2.gz SIEXUQHIAPGTJP-UHFFFAOYSA-N 0 0 418.515 2.389 50 0 biogenic HEAARN CCc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 ZINC000008604238 571091496 /nfs/dbraw/zinc/09/14/96/571091496.db2.gz FZAOLRWCDXLVHN-UHFFFAOYSA-N 0 0 403.460 2.001 50 0 HEAARN Cc1cc(C)cc(NC(=O)NCCn2nnc3cc(S(=O)(=O)N(C)C)ccc32)c1 ZINC000008608314 571093039 /nfs/dbraw/zinc/09/30/39/571093039.db2.gz FNVOXIYKSJFVHR-UHFFFAOYSA-N 0 0 416.507 2.120 50 0 HEAARN Cn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)cc3Cl)C2)c1 ZINC000008608390 571093324 /nfs/dbraw/zinc/09/33/24/571093324.db2.gz FFPAECLMKZJVQC-LLVKDONJSA-N 0 0 400.863 2.252 50 0 HEAARN CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CC3)CC1 ZINC000038943813 571097802 /nfs/dbraw/zinc/09/78/02/571097802.db2.gz HKHKLHWGTFRWHO-UHFFFAOYSA-N 0 0 417.487 2.093 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 ZINC000008647536 571098191 /nfs/dbraw/zinc/09/81/91/571098191.db2.gz HPHPOPWSXUAJHT-ZDUSSCGKSA-N 0 0 423.425 2.202 50 0 HEAARN CCN1N=C(C)[C@@H](C)n2c3c(nc21)n(C)c(=O)n(Cc1ccc(Cl)cc1)c3=O ZINC000008706139 571103478 /nfs/dbraw/zinc/10/34/78/571103478.db2.gz FDOJPNJUMIQYEA-GFCCVEGCSA-N 0 0 400.870 2.375 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCNC(=O)c2ccco2)c1 ZINC000008708623 571104503 /nfs/dbraw/zinc/10/45/03/571104503.db2.gz JKUFBRTUFRQTGY-UHFFFAOYSA-N 0 0 423.491 2.077 50 0 HEAARN COC(=O)c1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3OC)n2)cc1 ZINC000008721378 571107145 /nfs/dbraw/zinc/10/71/45/571107145.db2.gz CSTXQUOEHRLGIM-UHFFFAOYSA-N 0 0 409.402 2.350 50 0 HEAARN C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)N[C@@H](Cc2ccccc2)C1=O ZINC000008746816 571110995 /nfs/dbraw/zinc/11/09/95/571110995.db2.gz WDSRFEQMBWZVFR-UZLBHIALSA-N 0 0 422.485 2.013 50 0 HEAARN CC(=O)N[C@@H]1[C@@H](O)[C@@H]2O[C@@H](c3ccco3)OC[C@H]2O[C@H]1Oc1ccccc1Cl ZINC000008765499 571115428 /nfs/dbraw/zinc/11/54/28/571115428.db2.gz IOTAOIMWBQMEAL-VEAXJEOVSA-N 0 0 409.822 2.017 50 0 biogenic HEAARN COc1ccccc1-c1noc(COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1 ZINC000008770355 571116950 /nfs/dbraw/zinc/11/69/50/571116950.db2.gz IEAIGGNIGKNWDU-UHFFFAOYSA-N 0 0 423.834 2.403 50 0 HEAARN Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2cn3ccccc3n2)cc1 ZINC000008778694 571118503 /nfs/dbraw/zinc/11/85/03/571118503.db2.gz UZTCNJHRSDBXPK-UHFFFAOYSA-N 0 0 421.486 2.124 50 0 HEAARN Cc1ccc(N2CCn3c2nn(CC(=O)Nc2c(C)cc(C)cc2C)c(=O)c3=O)cc1 ZINC000008849649 571126564 /nfs/dbraw/zinc/12/65/64/571126564.db2.gz XXWPRTQQXWIRAJ-UHFFFAOYSA-N 0 0 419.485 2.429 50 0 HEAARN C[C@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc2c(c1)OCO2 ZINC000008851077 571126886 /nfs/dbraw/zinc/12/68/86/571126886.db2.gz VOURXVBBOSYGJD-ZDUSSCGKSA-N 0 0 424.409 2.362 50 0 HEAARN CCOC(=O)Nn1c(SC)nc2sc3c(c2c1=O)CCN(C(=O)OCC)C3 ZINC000039933052 571135118 /nfs/dbraw/zinc/13/51/18/571135118.db2.gz WKXGHNQHBSMTAO-UHFFFAOYSA-N 0 0 412.493 2.395 50 0 HEAARN COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(OC)c1 ZINC000039973536 571135383 /nfs/dbraw/zinc/13/53/83/571135383.db2.gz ZUHHSEXBTRFEEK-GOSISDBHSA-N 0 0 403.500 2.462 50 0 HEAARN COCCCN1C(=O)c2ccc(C(=O)N3CCN(C)C[C@H]3c3ccccc3)cc2C1=O ZINC000040013000 571138304 /nfs/dbraw/zinc/13/83/04/571138304.db2.gz CDXTWOJKJCSLPK-NRFANRHFSA-N 0 0 421.497 2.448 50 0 HEAARN COc1ccc(Cn2nccc2NC(=O)c2nn(C)c(=O)c3ccccc32)c(OC)c1 ZINC000040013188 571138346 /nfs/dbraw/zinc/13/83/46/571138346.db2.gz FNVZDLBQYQHOSA-UHFFFAOYSA-N 0 0 419.441 2.448 50 0 HEAARN COc1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC)cc3OC)CC2=O)c1 ZINC000040059668 571146601 /nfs/dbraw/zinc/14/66/01/571146601.db2.gz WPLBKDFAKPUQQJ-AWEZNQCLSA-N 0 0 413.426 2.491 50 0 HEAARN COc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC)cc3OC)CC2=O)c1 ZINC000040059667 571146631 /nfs/dbraw/zinc/14/66/31/571146631.db2.gz WPLBKDFAKPUQQJ-CQSZACIVSA-N 0 0 413.426 2.491 50 0 HEAARN C[C@@H]1CCc2c(sc(NC(=O)Cn3cnc4ccc(F)cc4c3=O)c2C(N)=O)C1 ZINC000040069553 571149900 /nfs/dbraw/zinc/14/99/00/571149900.db2.gz QUMMSGWTXPLTAT-SNVBAGLBSA-N 0 0 414.462 2.460 50 0 HEAARN CN(C(=O)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1)[C@H]1CCS(=O)(=O)C1 ZINC000040074021 571154151 /nfs/dbraw/zinc/15/41/51/571154151.db2.gz SQHWDWZEVWQSDS-LSDHHAIUSA-N 0 0 419.330 2.244 50 0 HEAARN CSc1nnnn1-c1cccc(NC(=O)CCN2C(=O)c3ccc(C)cc3C2=O)c1 ZINC000040074057 571154420 /nfs/dbraw/zinc/15/44/20/571154420.db2.gz ALXJQUVZETUAGX-UHFFFAOYSA-N 0 0 422.470 2.317 50 0 HEAARN COc1ccc(CN2CCCN(C(=O)c3cc4c([nH]c3=O)CCCC4=O)CC2)cc1 ZINC000040086988 571157618 /nfs/dbraw/zinc/15/76/18/571157618.db2.gz SGJGAOFJUIOQKO-UHFFFAOYSA-N 0 0 409.486 2.251 50 0 HEAARN C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000008924126 571160075 /nfs/dbraw/zinc/16/00/75/571160075.db2.gz CPTDXKCWVRMCLO-AOMKIAJQSA-N 0 0 413.474 2.232 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)CCNC(=O)C2(c3ccc(F)cc3)CCCC2)C[C@H](C)O1 ZINC000040090779 571160985 /nfs/dbraw/zinc/16/09/85/571160985.db2.gz RMGQKYWBSALCML-IYBDPMFKSA-N 0 0 412.527 2.193 50 0 HEAARN COC(=O)c1ccc(N2CCCC2)c(NC(=O)N2CCN(c3ncccn3)CC2)c1 ZINC000040104492 571165473 /nfs/dbraw/zinc/16/54/73/571165473.db2.gz MNVNFFCGSHMQID-UHFFFAOYSA-N 0 0 410.478 2.218 50 0 HEAARN COc1ccc(-c2noc(CS(=O)(=O)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC ZINC000040106272 571166844 /nfs/dbraw/zinc/16/68/44/571166844.db2.gz HKSIXJXUIDKREX-LBPRGKRZSA-N 0 0 423.491 2.116 50 0 HEAARN CCN(CC)C(=O)CCCNC(=O)[C@@H](C)NC(=O)c1ccc(Br)cc1 ZINC000040107660 571167916 /nfs/dbraw/zinc/16/79/16/571167916.db2.gz GOWABORABYYIGM-CYBMUJFWSA-N 0 0 412.328 2.332 50 0 HEAARN Cc1ccc(CNC(=O)C2CCN(C(=O)CCNC(=O)[C@@H]3C[C@H]3C)CC2)cc1F ZINC000040113940 571171820 /nfs/dbraw/zinc/17/18/20/571171820.db2.gz LGANCRVLLQIZPD-CRAIPNDOSA-N 0 0 403.498 2.151 50 0 HEAARN CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccccc2SC[C@@H]2CCCO2)C1 ZINC000040122628 571178485 /nfs/dbraw/zinc/17/84/85/571178485.db2.gz BBBYQVYMIIUGKN-CVEARBPZSA-N 0 0 412.577 2.359 50 0 HEAARN CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2ccccc2SC[C@H]2CCCO2)C1 ZINC000040122629 571178515 /nfs/dbraw/zinc/17/85/15/571178515.db2.gz BBBYQVYMIIUGKN-JKSUJKDBSA-N 0 0 412.577 2.359 50 0 HEAARN Cc1noc(C)c1COc1ccccc1C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1 ZINC000040122632 571178516 /nfs/dbraw/zinc/17/85/16/571178516.db2.gz IOFDFQJDLIQWBO-INIZCTEOSA-N 0 0 421.519 2.272 50 0 HEAARN COc1ccc(F)cc1S(=O)(=O)NCCn1nc(-c2cccs2)ccc1=O ZINC000008954894 571181088 /nfs/dbraw/zinc/18/10/88/571181088.db2.gz YFKXARKXMJIESQ-UHFFFAOYSA-N 0 0 409.464 2.098 50 0 HEAARN CN1c2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc2OCC(C)(C)C1=O ZINC000008959416 571182860 /nfs/dbraw/zinc/18/28/60/571182860.db2.gz NGSHOKYTKPEJCK-UHFFFAOYSA-N 0 0 407.426 2.303 50 0 HEAARN Cc1oc(C(=O)N2CCN(Cc3cccs3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000040131126 571183379 /nfs/dbraw/zinc/18/33/79/571183379.db2.gz MYXWDTXRNRIEJM-UHFFFAOYSA-N 0 0 423.560 2.392 50 0 HEAARN CCCCn1c(N)c(N(Cc2ccco2)C(=O)COC2CCCC2)c(=O)[nH]c1=O ZINC000040140510 571191697 /nfs/dbraw/zinc/19/16/97/571191697.db2.gz LRMMFLWELLPLQK-UHFFFAOYSA-N 0 0 404.467 2.004 50 0 HEAARN CCc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)n1 ZINC000008966323 571192853 /nfs/dbraw/zinc/19/28/53/571192853.db2.gz NXLFILSECPWYKS-KRWDZBQOSA-N 0 0 417.473 2.423 50 0 HEAARN CCN(CC)c1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCOCC2)cn1 ZINC000040142445 571193380 /nfs/dbraw/zinc/19/33/80/571193380.db2.gz NFZZSCPWMPHLDG-UHFFFAOYSA-N 0 0 424.548 2.263 50 0 HEAARN Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)c1Cl ZINC000040149856 571197177 /nfs/dbraw/zinc/19/71/77/571197177.db2.gz GPAXXKMHTYXOIV-UHFFFAOYSA-N 0 0 418.306 2.161 50 0 HEAARN COCCn1c(Cc2ccccc2)nnc1S[C@H](C)c1nc(N)nc(N(C)C)n1 ZINC000008980745 571198533 /nfs/dbraw/zinc/19/85/33/571198533.db2.gz MGRPLSPLCSICOF-CYBMUJFWSA-N 0 0 414.539 2.202 50 0 HEAARN CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N(C)Cc1ccc(Br)cc1 ZINC000040151535 571199637 /nfs/dbraw/zinc/19/96/37/571199637.db2.gz WPUUQRJPGUZNBH-UHFFFAOYSA-N 0 0 416.297 2.478 50 0 HEAARN NC(=O)CN(CCn1c(=O)oc2ccccc21)Cc1ccc(Br)cc1 ZINC000040152853 571200693 /nfs/dbraw/zinc/20/06/93/571200693.db2.gz RWVSRWDADOKNRY-UHFFFAOYSA-N 0 0 404.264 2.345 50 0 HEAARN C[C@H](NC(=O)c1ccoc1)C(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1 ZINC000040154763 571201981 /nfs/dbraw/zinc/20/19/81/571201981.db2.gz PBEDCMWACGFJMU-HNNXBMFYSA-N 0 0 415.465 2.135 50 0 HEAARN CCOc1ccc(OCC(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1 ZINC000008987410 571205842 /nfs/dbraw/zinc/20/58/42/571205842.db2.gz VOGAETUIJHSBMB-OAHLLOKOSA-N 0 0 412.442 2.362 50 0 HEAARN COc1ccc(NC(=O)CCc2c(C)nc(SCC(N)=O)nc2C)c(OC)c1 ZINC000008986883 571205939 /nfs/dbraw/zinc/20/59/39/571205939.db2.gz ZQRMNZIGXRJMEO-UHFFFAOYSA-N 0 0 404.492 2.259 50 0 HEAARN COc1ccc(NCCCn2c(C)cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1Cl ZINC000008992939 571207669 /nfs/dbraw/zinc/20/76/69/571207669.db2.gz SHQGDFOTRUJFNT-UHFFFAOYSA-N 0 0 416.869 2.149 50 0 HEAARN O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1cccc(Cl)c1 ZINC000009001041 571209445 /nfs/dbraw/zinc/20/94/45/571209445.db2.gz ARTFWBASCJIGBW-UHFFFAOYSA-N 0 0 421.844 2.294 50 0 HEAARN O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1 ZINC000009001582 571209517 /nfs/dbraw/zinc/20/95/17/571209517.db2.gz VGUXMSLXIHUDTL-UHFFFAOYSA-N 0 0 421.844 2.294 50 0 HEAARN Cc1cccc(NC(=O)Cn2c3cccnc3c(=O)n(Cc3ccncc3)c2=O)c1C ZINC000009001572 571209594 /nfs/dbraw/zinc/20/95/94/571209594.db2.gz PQUIZAFESQBISB-UHFFFAOYSA-N 0 0 415.453 2.257 50 0 HEAARN COc1ccc(CNC(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1OC ZINC000244975042 571211161 /nfs/dbraw/zinc/21/11/61/571211161.db2.gz HZEGKHWYZJFIKX-UHFFFAOYSA-N 0 0 403.458 2.349 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCCC[C@@H]2C2OCCO2)cc1 ZINC000069198872 571211913 /nfs/dbraw/zinc/21/19/13/571211913.db2.gz OYVSLJQZGDLBDR-YFPIXMDGSA-N 0 0 422.547 2.484 50 0 HEAARN Cc1ccc(C(=O)O[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(O)c1 ZINC000009022029 571212350 /nfs/dbraw/zinc/21/23/50/571212350.db2.gz HEUHSAWIVFFNLR-SNVBAGLBSA-N 0 0 410.348 2.418 50 0 HEAARN CN1c2ccccc2N(CCNC(=O)c2ccc(Br)cc2)S1(=O)=O ZINC000245070526 571212671 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2.409 50 0 HEAARN CCCC(C)(C)NC(=O)c1nnn(-c2cccc3c2CCN(S(C)(=O)=O)C3)c1C ZINC000069740018 571242166 /nfs/dbraw/zinc/24/21/66/571242166.db2.gz BEYIDVQQBZSTKU-UHFFFAOYSA-N 0 0 419.551 2.202 50 0 HEAARN CN(CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000009255963 571243501 /nfs/dbraw/zinc/24/35/01/571243501.db2.gz MALSMTBRFONBHG-HUUCEWRRSA-N 0 0 407.561 2.121 50 0 HEAARN Cc1csc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)n1 ZINC000009261000 571243841 /nfs/dbraw/zinc/24/38/41/571243841.db2.gz GPOYOZWQWCWSHY-UHFFFAOYSA-N 0 0 420.495 2.380 50 0 HEAARN O=C(C1CCOCC1)N1CCCCC[C@H]1C1CCN(Cc2nnnn2C2CC2)CC1 ZINC000069774911 571244365 /nfs/dbraw/zinc/24/43/65/571244365.db2.gz CAEZVFAFOOSXHN-FQEVSTJZSA-N 0 0 416.570 2.418 50 0 HEAARN Cc1ccc(CNS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)o1 ZINC000009274244 571244459 /nfs/dbraw/zinc/24/44/59/571244459.db2.gz GHQSBNBICULNOV-UHFFFAOYSA-N 0 0 417.468 2.319 50 0 HEAARN CCOC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5cc(C)on5)C(=O)[C@@H]24)O3)c1 ZINC000009304652 571246350 /nfs/dbraw/zinc/24/63/50/571246350.db2.gz BHVPIWQSEUYNDZ-OQYZPLRDSA-N 0 0 423.425 2.085 50 0 HEAARN CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(C)cc1 ZINC000009337106 571249359 /nfs/dbraw/zinc/24/93/59/571249359.db2.gz QHDRIUZCXMPOIB-QGZVFWFLSA-N 0 0 417.556 2.472 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N(C)CC(=O)NC3CC3)cc2)c1 ZINC000009338407 571249548 /nfs/dbraw/zinc/24/95/48/571249548.db2.gz AGUWNSAKVHASOJ-UHFFFAOYSA-N 0 0 415.515 2.455 50 0 HEAARN O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccccc1 ZINC000009341587 571249877 /nfs/dbraw/zinc/24/98/77/571249877.db2.gz JRCCUJZCMCZTAZ-KRWDZBQOSA-N 0 0 415.515 2.232 50 0 HEAARN CCc1ccc(C(=O)N2CCN(CC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1 ZINC000069946651 571250707 /nfs/dbraw/zinc/25/07/07/571250707.db2.gz FWWGDXNXXISWHC-UHFFFAOYSA-N 0 0 412.515 2.220 50 0 HEAARN CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cccn3)CC2)cc1 ZINC000009387733 571254234 /nfs/dbraw/zinc/25/42/34/571254234.db2.gz MCIGDECMLORPHQ-QGZVFWFLSA-N 0 0 404.536 2.320 50 0 HEAARN C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc3c(c2)OCCCO3)C1=O ZINC000009411652 571255984 /nfs/dbraw/zinc/25/59/84/571255984.db2.gz ASQIXQZZLNOMEP-JOCHJYFZSA-N 0 0 424.409 2.227 50 0 HEAARN Cc1c(C)n2c(nc3c2c(=O)n(C)c(=O)n3C)n1CCNc1ccccc1Cl ZINC000009421422 571257044 /nfs/dbraw/zinc/25/70/44/571257044.db2.gz HGFBEUYJDNZBHJ-UHFFFAOYSA-N 0 0 400.870 2.069 50 0 HEAARN O=C(OCc1nc2ccsc2c(=O)[nH]1)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009461590 571260535 /nfs/dbraw/zinc/26/05/35/571260535.db2.gz SQJIFNZNXVDXON-UHFFFAOYSA-N 0 0 419.484 2.126 50 0 HEAARN C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000009477517 571261768 /nfs/dbraw/zinc/26/17/68/571261768.db2.gz VDSBNDZWCVYVEH-HNNXBMFYSA-N 0 0 422.485 2.400 50 0 HEAARN COc1ccc(NC(=O)Cn2c(=O)c3c(nc2-n2nc(C)cc2C)CCC3)c(OC)c1 ZINC000009520804 571265673 /nfs/dbraw/zinc/26/56/73/571265673.db2.gz ZUUYAUYUWBFUGK-UHFFFAOYSA-N 0 0 423.473 2.190 50 0 HEAARN COc1ccccc1NC(=O)CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2 ZINC000009526814 571265948 /nfs/dbraw/zinc/26/59/48/571265948.db2.gz WOWIMINUEVUPHQ-UHFFFAOYSA-N 0 0 410.449 2.184 50 0 biogenic HEAARN COc1ccc(OC)c(CNC(=O)[C@H](NS(=O)(=O)c2cccs2)C(C)C)c1 ZINC000009528460 571266233 /nfs/dbraw/zinc/26/62/33/571266233.db2.gz KAVFRUQLPGKZTQ-QGZVFWFLSA-N 0 0 412.533 2.385 50 0 HEAARN C[C@@H]1CCCC[C@@H]1NC(=O)CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000009531187 571266959 /nfs/dbraw/zinc/26/69/59/571266959.db2.gz WQEOLZRKYHJONI-KBMXLJTQSA-N 0 0 401.463 2.311 50 0 HEAARN Nc1nc(CN2C(=O)N[C@@H](CCc3ccccc3)C2=O)nc(Nc2ccc(F)cc2)n1 ZINC000009533157 571267197 /nfs/dbraw/zinc/26/71/97/571267197.db2.gz UDUJXXVEYTVDDB-INIZCTEOSA-N 0 0 421.436 2.390 50 0 HEAARN COCCCNC(=O)c1ccccc1NC(=O)C(=O)NCCc1c[nH]c2ccccc12 ZINC000009548048 571267767 /nfs/dbraw/zinc/26/77/67/571267767.db2.gz YAHMTMUXXDLVOE-UHFFFAOYSA-N 0 0 422.485 2.232 50 0 HEAARN NC(=O)c1ccccc1NCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000009549083 571268069 /nfs/dbraw/zinc/26/80/69/571268069.db2.gz ZCCLNONCUUYIPQ-UHFFFAOYSA-N 0 0 416.503 2.011 50 0 HEAARN CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)n1C)SCC2 ZINC000009560233 571268343 /nfs/dbraw/zinc/26/83/43/571268343.db2.gz BURKNQXDOSFQRC-UHFFFAOYSA-N 0 0 405.501 2.336 50 0 HEAARN CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1cc(C)ccc1C)c(=O)n2C ZINC000009571714 571268983 /nfs/dbraw/zinc/26/89/83/571268983.db2.gz ZAPGFTBLMPTVCY-UHFFFAOYSA-N 0 0 410.474 2.312 50 0 HEAARN CCOc1ccnc2c1c(=O)n(CC(=O)Nc1ccccc1C(F)(F)F)c(=O)n2C ZINC000009571873 571269091 /nfs/dbraw/zinc/26/90/91/571269091.db2.gz LRZQKINEMOXMEP-UHFFFAOYSA-N 0 0 422.363 2.151 50 0 HEAARN Cc1c(CC(=O)NCc2nc(-c3ccccc3)no2)c(=O)oc2cc(O)cc(O)c12 ZINC000009576497 571269836 /nfs/dbraw/zinc/26/98/36/571269836.db2.gz MFUMURIVHYAKKC-UHFFFAOYSA-N 0 0 407.382 2.422 50 0 HEAARN Cc1nn(CC(=O)NCc2ccc(Cl)cc2Cl)c(C)c1S(=O)(=O)N(C)C ZINC000009578500 571270080 /nfs/dbraw/zinc/27/00/80/571270080.db2.gz KKFOSTFVGBJLDD-UHFFFAOYSA-N 0 0 419.334 2.373 50 0 HEAARN 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557615619 /nfs/dbraw/zinc/61/56/19/557615619.db2.gz QMDSPSCQZNFBKJ-MRXNPFEDSA-N 0 0 411.458 2.016 50 0 HEAARN Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1Cl ZINC000004998717 557623119 /nfs/dbraw/zinc/62/31/19/557623119.db2.gz PSINLHAMYJXISD-LBPRGKRZSA-N 0 0 407.879 2.287 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccn3)C2)cc1Cl ZINC000006492431 557705206 /nfs/dbraw/zinc/70/52/06/557705206.db2.gz BJNLPOZOVXWYFS-AWEZNQCLSA-N 0 0 423.922 2.461 50 0 HEAARN C[C@@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)Nc1ccc(F)cc1F ZINC000018591774 557719972 /nfs/dbraw/zinc/71/99/72/557719972.db2.gz OHVOTDBYIOXBGE-LLVKDONJSA-N 0 0 417.368 2.201 50 0 HEAARN NC(=O)C1CCN(C(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)CC1 ZINC000006764494 557720000 /nfs/dbraw/zinc/72/00/00/557720000.db2.gz AIJRZZNWDAZDHH-GXTWGEPZSA-N 0 0 411.384 2.474 50 0 HEAARN CCN(CC)C(=O)Cn1c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2oc1=O ZINC000006805091 557722321 /nfs/dbraw/zinc/72/23/21/557722321.db2.gz 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Cc1c(C)c(=O)oc2cc(OC[C@H](O)CN3CCN(c4ccccn4)CC3)ccc12 ZINC000035686213 558795025 /nfs/dbraw/zinc/79/50/25/558795025.db2.gz GQSPDHSJCACARA-GOSISDBHSA-N 0 0 409.486 2.367 50 0 HEAARN O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc(N2CCCC2=O)cc1 ZINC000016514028 558795054 /nfs/dbraw/zinc/79/50/54/558795054.db2.gz YTLCMOLPAASGBS-UHFFFAOYSA-N 0 0 420.263 2.215 50 0 HEAARN COc1ccc(OC)c([C@H](O)CNC(=O)[C@H]2CCCN(C(=O)NC3CCCC3)C2)c1 ZINC000072311862 558796721 /nfs/dbraw/zinc/79/67/21/558796721.db2.gz GFAHCYQVUJSHCL-HNAYVOBHSA-N 0 0 419.522 2.218 50 0 HEAARN COCCNC(=O)[C@@H]1CN(C(=O)c2ccc(OC)cc2)C[C@H]1c1cccc(OC)c1 ZINC000036045694 558797063 /nfs/dbraw/zinc/79/70/63/558797063.db2.gz JRFAXBDQIHVSMF-LEWJYISDSA-N 0 0 412.486 2.322 50 0 HEAARN CCOC(=O)N1CCN(C(=O)c2cnc3scc(-c4ccccc4)n3c2=O)CC1 ZINC000016647914 558797681 /nfs/dbraw/zinc/79/76/81/558797681.db2.gz RBQLNBQYKKSAQN-UHFFFAOYSA-N 0 0 412.471 2.337 50 0 HEAARN CSc1ccc(S(=O)(=O)NCCc2ccccc2)cc1C(=O)N1CCOCC1 ZINC000016650610 558797958 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/nfs/dbraw/zinc/25/07/55/559250755.db2.gz JMLQDMLPDOYFIC-ZDUSSCGKSA-N 0 0 403.236 2.314 50 0 HEAARN CN(C)c1nc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2c(N(C)C)n1 ZINC000005146195 559252420 /nfs/dbraw/zinc/25/24/20/559252420.db2.gz PEWIGMYVRPBSMN-UHFFFAOYSA-N 0 0 406.903 2.036 50 0 HEAARN Cc1cc(=O)n2nc(N3CCC(C(=O)NCCCc4ccccc4)CC3)sc2n1 ZINC000005148913 559253090 /nfs/dbraw/zinc/25/30/90/559253090.db2.gz ZPULBRHCUNEJGD-UHFFFAOYSA-N 0 0 411.531 2.425 50 0 HEAARN COc1ccc(-c2nc3c([nH]c(=O)n3-c3cccc(C)c3)c(C(N)=O)n2)c(OC)c1 ZINC000005151647 559253919 /nfs/dbraw/zinc/25/39/19/559253919.db2.gz DTJCLBXZBRYVHR-UHFFFAOYSA-N 0 0 405.414 2.200 50 0 HEAARN CCOC(=O)Cn1cnc2c1c(=O)n(CC(C)C)c(=O)n2-c1ccccc1Cl ZINC000037558433 559255374 /nfs/dbraw/zinc/25/53/74/559255374.db2.gz JJGIXSNKZCSJRQ-UHFFFAOYSA-N 0 0 404.854 2.221 50 0 HEAARN CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)c1=O ZINC000011748858 559256860 /nfs/dbraw/zinc/25/68/60/559256860.db2.gz BBBNCEJHBSBDGL-UHFFFAOYSA-N 0 0 420.469 2.257 50 0 HEAARN CCOC(=O)C1CCN(C(=O)CCCSc2ccc(NC(=O)C3CC3)nn2)CC1 ZINC000011793781 559259548 /nfs/dbraw/zinc/25/95/48/559259548.db2.gz TWYAYBHACWSJKD-UHFFFAOYSA-N 0 0 420.535 2.499 50 0 HEAARN COc1ccc(NC(=O)c2cc3c(n2Cc2ccccc2)n(C)c(=O)n(C)c3=O)cc1 ZINC000011845114 559261856 /nfs/dbraw/zinc/26/18/56/559261856.db2.gz IBRBIBXONDQQGG-UHFFFAOYSA-N 0 0 418.453 2.348 50 0 HEAARN CCc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1 ZINC000011858183 559262868 /nfs/dbraw/zinc/26/28/68/559262868.db2.gz QVNZJOHBWZRRQA-CYBMUJFWSA-N 0 0 408.501 2.362 50 0 HEAARN Cc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c(C)c1 ZINC000011858266 559262952 /nfs/dbraw/zinc/26/29/52/559262952.db2.gz KBEDFNHIYZPPKU-UHFFFAOYSA-N 0 0 408.501 2.479 50 0 HEAARN Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1c(C)cccc1C ZINC000011858271 559263023 /nfs/dbraw/zinc/26/30/23/559263023.db2.gz PYTRGDDNAQTMHS-UHFFFAOYSA-N 0 0 408.501 2.479 50 0 HEAARN Cc1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1C ZINC000011904078 559265903 /nfs/dbraw/zinc/26/59/03/559265903.db2.gz XJVWLLBMSAQOPU-UHFFFAOYSA-N 0 0 408.501 2.479 50 0 HEAARN CCCCOC(=O)c1cccc(NC(=O)CSc2nc(C)c(CCO)c(=O)[nH]2)c1 ZINC000011905734 559266562 /nfs/dbraw/zinc/26/65/62/559266562.db2.gz BJIYGDMSCDHHHI-UHFFFAOYSA-N 0 0 419.503 2.301 50 0 HEAARN CCc1cccc(C)c1NS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011906353 559266592 /nfs/dbraw/zinc/26/65/92/559266592.db2.gz YKOFXZPCDZAPKA-UHFFFAOYSA-N 0 0 408.501 2.425 50 0 HEAARN COc1cccc(CCNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)c1 ZINC000012006021 559270903 /nfs/dbraw/zinc/27/09/03/559270903.db2.gz UCCVJUITQPSHJD-UHFFFAOYSA-N 0 0 422.890 2.388 50 0 biogenic HEAARN O=C(CCC1=NNC(=O)CC1)N1CC[C@]2(C1)CCCN(Cc1ccccc1F)C2=O ZINC000426503183 559274489 /nfs/dbraw/zinc/27/44/89/559274489.db2.gz YMHHRLVFULUPAZ-QFIPXVFZSA-N 0 0 414.481 2.213 50 0 HEAARN C=CCN1C(=O)/C(=C\c2c(NCCOC)nc3c(C)cccn3c2=O)SC1=S ZINC000002240779 559275975 /nfs/dbraw/zinc/27/59/75/559275975.db2.gz JNPWXPADXURJRM-SDNWHVSQSA-N 0 0 416.528 2.448 50 0 HEAARN O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NCc1nc(Cc2ccccc2)no1 ZINC000252549663 559278192 /nfs/dbraw/zinc/27/81/92/559278192.db2.gz ROZAZBSCOSDFKO-QGZVFWFLSA-N 0 0 419.441 2.457 50 0 HEAARN CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3n[nH]c4ccccc43)ccc21 ZINC000005172002 559287718 /nfs/dbraw/zinc/28/77/18/559287718.db2.gz JRFXFYOKOJFPON-UHFFFAOYSA-N 0 0 413.455 2.315 50 0 HEAARN C[C@H](NC(=O)c1ccccc1Cl)C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000005230043 560546594 /nfs/dbraw/zinc/54/65/94/560546594.db2.gz ZWJGPYAWRZVHSO-RYUDHWBXSA-N 0 0 417.849 2.128 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)N[C@H](C(=O)NC3CCCC3)C(C)C)CC2=O)cc1 ZINC000005246764 560550602 /nfs/dbraw/zinc/55/06/02/560550602.db2.gz UTTHRVHQVMOYQF-QRWLVFNGSA-N 0 0 401.507 2.248 50 0 HEAARN CC(=O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(C)=O)cc2)cc1 ZINC000000859517 560554513 /nfs/dbraw/zinc/55/45/13/560554513.db2.gz ZTAJMNFNNJDTDD-UHFFFAOYSA-N 0 0 410.469 2.204 50 0 HEAARN COc1ccccc1-c1nc(NC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]23)n[nH]1 ZINC000206236051 560554770 /nfs/dbraw/zinc/55/47/70/560554770.db2.gz KRGCMDCVCIJSPC-INWMFGNUSA-N 0 0 416.507 2.145 50 0 HEAARN COC(=O)CNC(=O)CC/C(C)=C/Cc1c(OC)c2c(c(C)c1OC)COC2=O ZINC000062001715 560565901 /nfs/dbraw/zinc/56/59/01/560565901.db2.gz UHTAIXHWUIVUAV-WUXMJOGZSA-N 0 0 405.447 2.241 50 0 biogenic HEAARN COc1cccc(CCNC(=O)[C@@H]2CCCN(c3ccc(-n4cccn4)nn3)C2)c1 ZINC000062022806 560567389 /nfs/dbraw/zinc/56/73/89/560567389.db2.gz WCOATWCWNGUZRB-GOSISDBHSA-N 0 0 406.490 2.246 50 0 HEAARN CNC(=O)NC(=O)[C@@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 ZINC000005362626 560571949 /nfs/dbraw/zinc/57/19/49/560571949.db2.gz FEFCRKXDLZGSJN-CYBMUJFWSA-N 0 0 420.514 2.329 50 0 HEAARN C[C@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)NC1CCCC1 ZINC000005365604 560572073 /nfs/dbraw/zinc/57/20/73/560572073.db2.gz GBEAOKXFFPQMEY-AWEZNQCLSA-N 0 0 420.487 2.362 50 0 HEAARN COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(C)C ZINC000002066722 560584178 /nfs/dbraw/zinc/58/41/78/560584178.db2.gz JIXJXXDPKZYNSE-RBUKOAKNSA-N 0 0 408.454 2.208 50 0 HEAARN O=C(Cc1cccc2ccccc21)NCC(=O)N1CCN(C(=O)c2ccccc2)CC1 ZINC000005422411 560585281 /nfs/dbraw/zinc/58/52/81/560585281.db2.gz TZBITSASKKGMPO-UHFFFAOYSA-N 0 0 415.493 2.483 50 0 HEAARN CC(C)n1nccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000005428658 560586143 /nfs/dbraw/zinc/58/61/43/560586143.db2.gz MKAZGPRSSZUVBJ-UHFFFAOYSA-N 0 0 401.391 2.256 50 0 HEAARN Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NC[C@H]2CCCO2)CSC3)c(C)c1 ZINC000005437983 560586786 /nfs/dbraw/zinc/58/67/86/560586786.db2.gz TWHFRYVNMKOYQZ-CQSZACIVSA-N 0 0 400.504 2.470 50 0 HEAARN Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4Cc3ccco3)n(C)c2=O)c1 ZINC000005460846 560592866 /nfs/dbraw/zinc/59/28/66/560592866.db2.gz AQCFSAWWSYNYNV-UHFFFAOYSA-N 0 0 405.458 2.257 50 0 HEAARN Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)no1 ZINC000003372791 560593370 /nfs/dbraw/zinc/59/33/70/560593370.db2.gz LKKDNDCSUACIJQ-UHFFFAOYSA-N 0 0 409.354 2.168 50 0 HEAARN Cc1nc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)[nH]c1Cc1ccccc1 ZINC000003429779 560594589 /nfs/dbraw/zinc/59/45/89/560594589.db2.gz CDADJKLZRNKFNE-UHFFFAOYSA-N 0 0 423.498 2.238 50 0 HEAARN Cc1ccc(NC(=O)COc2ncnc3ccccc32)cc1S(=O)(=O)N(C)C ZINC000005506045 560598954 /nfs/dbraw/zinc/59/89/54/560598954.db2.gz ZTSQECNIXNEAJM-UHFFFAOYSA-N 0 0 400.460 2.206 50 0 HEAARN C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O ZINC000005450039 560626568 /nfs/dbraw/zinc/62/65/68/560626568.db2.gz ZHIXRWNLRRKLRS-JOCHJYFZSA-N 0 0 407.426 2.310 50 0 HEAARN O=C(c1nn(-c2ccccc2)c(=O)c2ccccc21)N1CCC(n2cncn2)CC1 ZINC000062581566 560632081 /nfs/dbraw/zinc/63/20/81/560632081.db2.gz OXAXZJNAZKAYLC-UHFFFAOYSA-N 0 0 400.442 2.455 50 0 HEAARN O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccn1 ZINC000016527162 560636516 /nfs/dbraw/zinc/63/65/16/560636516.db2.gz ZETWWHDQSBQIAC-UHFFFAOYSA-N 0 0 403.504 2.342 50 0 HEAARN CCc1ccccc1NC(=O)CNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O ZINC000008502707 560637446 /nfs/dbraw/zinc/63/74/46/560637446.db2.gz BQJBOJBAGHWKNV-QHCPKHFHSA-N 0 0 422.485 2.079 50 0 HEAARN C[C@H](OC(=O)CCCN1C(=O)CNC1=O)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000008719308 560637803 /nfs/dbraw/zinc/63/78/03/560637803.db2.gz AOJAKCBMLIPFCG-VIFPVBQESA-N 0 0 402.234 2.196 50 0 HEAARN CCOC(=O)C1=C(COC(=O)c2cccn2C)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000008773530 560638601 /nfs/dbraw/zinc/63/86/01/560638601.db2.gz PQRSDEZJYYOBIH-SFHVURJKSA-N 0 0 413.430 2.062 50 0 HEAARN O=C(CCCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 ZINC000008843355 560639809 /nfs/dbraw/zinc/63/98/09/560639809.db2.gz SVJPAHZWLLVRON-UHFFFAOYSA-N 0 0 422.938 2.142 50 0 HEAARN CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O ZINC000017271102 560706693 /nfs/dbraw/zinc/70/66/93/560706693.db2.gz XEUYTBMVARXRCP-UHFFFAOYSA-N 0 0 413.927 2.356 50 0 HEAARN O=S(=O)(Cc1ccco1)[C@H]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1 ZINC000206695127 560730758 /nfs/dbraw/zinc/73/07/58/560730758.db2.gz WSJZTYRDCRUMNS-ZDUSSCGKSA-N 0 0 407.872 2.450 50 0 HEAARN O=C(Cn1c(=O)oc2ccccc21)Nc1cnn(C[C@@H]2COc3ccccc3O2)c1 ZINC000206841283 560749233 /nfs/dbraw/zinc/74/92/33/560749233.db2.gz BDYKMACIGFUBME-OAHLLOKOSA-N 0 0 406.398 2.270 50 0 HEAARN CCc1nc(-c2c(=O)n(CC(=O)Nc3c(C)cccc3C)c(=O)n3c2CCCC3)no1 ZINC000169763844 560765829 /nfs/dbraw/zinc/76/58/29/560765829.db2.gz NISGMOGEXSZWIK-UHFFFAOYSA-N 0 0 423.473 2.214 50 0 HEAARN CCCNS(=O)(=O)c1cc(C(=O)NCc2cccnc2)ccc1N1CCCC1 ZINC000010009857 560768673 /nfs/dbraw/zinc/76/86/73/560768673.db2.gz KQPDPROSMOKOSR-UHFFFAOYSA-N 0 0 402.520 2.300 50 0 HEAARN COc1ccccc1CCNC(=O)C(=O)Nc1cc2c3c(c1)CCCN3C(=O)[C@H]2C ZINC000101078835 560771249 /nfs/dbraw/zinc/77/12/49/560771249.db2.gz AFAZCTIHOPFQBE-AWEZNQCLSA-N 0 0 407.470 2.389 50 0 HEAARN O=C(NCc1nc([C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)no1)NC1CCCC1 ZINC000583649663 560778642 /nfs/dbraw/zinc/77/86/42/560778642.db2.gz SJVYYVYPUJOQLW-AWEZNQCLSA-N 0 0 401.442 2.467 50 0 HEAARN CC[C@H](C)Nc1nc(Oc2ccc(C(=O)OCC(=O)OC)cc2)nc(N(C)C)n1 ZINC000018197341 560782880 /nfs/dbraw/zinc/78/28/80/560782880.db2.gz MGXONJIGJVQUOE-LBPRGKRZSA-N 0 0 403.439 2.270 50 0 HEAARN O=C(Nc1snnc1C(=O)N1CCOCC1)N1CCCC[C@@H]1c1cccnc1 ZINC000101377068 560793695 /nfs/dbraw/zinc/79/36/95/560793695.db2.gz YCQZUCIPCQQOCF-CQSZACIVSA-N 0 0 402.480 2.165 50 0 HEAARN CN1c2ccccc2[C@]2(Nc3ccccc3C(=O)N2CCCN2CCOCC2)C1=O ZINC000101650702 560798036 /nfs/dbraw/zinc/79/80/36/560798036.db2.gz YYPGOHMHKAPDJS-HSZRJFAPSA-N 0 0 406.486 2.106 50 0 HEAARN Cn1cc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 ZINC000005703443 560799343 /nfs/dbraw/zinc/79/93/43/560799343.db2.gz MOPXBTWSJAUDTC-UHFFFAOYSA-N 0 0 409.398 2.455 50 0 HEAARN O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(Br)c1 ZINC000102395564 560810486 /nfs/dbraw/zinc/81/04/86/560810486.db2.gz IYVIROMRWMWTAX-KBPBESRZSA-N 0 0 423.263 2.106 50 0 HEAARN COc1cc([C@H]2c3c(=O)[nH]c(=O)n(C)c3N=C3c4ccccc4C(=O)C32)ccc1O ZINC000102647606 560818971 /nfs/dbraw/zinc/81/89/71/560818971.db2.gz MRZZGIZRYPHYLE-OAHLLOKOSA-N 0 0 403.394 2.337 50 0 HEAARN COc1ccc(N2C(=O)C[C@@H](Nc3ccc4c(c3)CCN4C(C)=O)C2=O)cc1OC ZINC000103022391 560836869 /nfs/dbraw/zinc/83/68/69/560836869.db2.gz BSUGHZSQBCPERM-QGZVFWFLSA-N 0 0 409.442 2.357 50 0 HEAARN C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000103998637 560846734 /nfs/dbraw/zinc/84/67/34/560846734.db2.gz YWKOMTGDNUAHIX-ZACQAIPSSA-N 0 0 411.543 2.025 50 0 HEAARN Cc1nn(C)c(=O)c(-c2nnn(CC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)n2)c1C ZINC000104020044 560847778 /nfs/dbraw/zinc/84/77/78/560847778.db2.gz OMBZURZNFFPLMG-VBNZEHGJSA-N 0 0 402.499 2.055 50 0 HEAARN Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3CO2)cc1 ZINC000097151795 560849439 /nfs/dbraw/zinc/84/94/39/560849439.db2.gz IKXLOQQHTXILQJ-LJQANCHMSA-N 0 0 421.457 2.049 50 0 HEAARN CS(=O)(=O)N1CCC[C@H](C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)C1 ZINC000104854092 560855219 /nfs/dbraw/zinc/85/52/19/560855219.db2.gz GYOPTCAALPMNRI-LSDHHAIUSA-N 0 0 423.560 2.480 50 0 HEAARN CS(=O)(=O)N1CCC[C@@H](C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)C1 ZINC000104854088 560855223 /nfs/dbraw/zinc/85/52/23/560855223.db2.gz GYOPTCAALPMNRI-HUUCEWRRSA-N 0 0 423.560 2.480 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1 ZINC000004497721 560859578 /nfs/dbraw/zinc/85/95/78/560859578.db2.gz AXGSIYNHQCKPNB-QGZVFWFLSA-N 0 0 401.488 2.346 50 0 HEAARN CN1OC[C@H](S(=O)(=O)N2CCN(c3ccccc3F)CC2)[C@@H]1c1cccc(F)c1 ZINC000105049512 560860684 /nfs/dbraw/zinc/86/06/84/560860684.db2.gz IEVIBPQMFLQTAB-PMACEKPBSA-N 0 0 423.485 2.404 50 0 HEAARN C[C@@H](C(=O)N1C[C@H](C)C[C@H](C)C1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000105133991 560861841 /nfs/dbraw/zinc/86/18/41/560861841.db2.gz IYRSTWUVAKCBCU-KSZLIROESA-N 0 0 407.580 2.322 50 0 HEAARN CCOc1ccccc1-n1c2nc(-c3cccc(OC)c3)nc(C(N)=O)c2[nH]c1=O ZINC000004940475 560881648 /nfs/dbraw/zinc/88/16/48/560881648.db2.gz YVUITBGUKFUVHY-UHFFFAOYSA-N 0 0 405.414 2.282 50 0 HEAARN CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1 ZINC000012030673 560887104 /nfs/dbraw/zinc/88/71/04/560887104.db2.gz ZRKCFRHBVMELAS-SFHVURJKSA-N 0 0 421.496 2.102 50 0 HEAARN O=C(CSc1nnnn1C1CC1)Oc1ccc(I)cc1 ZINC000047441215 560887697 /nfs/dbraw/zinc/88/76/97/560887697.db2.gz BMFNAFYJDDNXLJ-UHFFFAOYSA-N 0 0 402.217 2.310 50 0 HEAARN COc1cccc(OCC(=O)Nc2cc(C3CC3)nn2-c2nc(C)c(C)c(=O)[nH]2)c1 ZINC000012127145 560889684 /nfs/dbraw/zinc/88/96/84/560889684.db2.gz VEFMZUQWEODTMY-UHFFFAOYSA-N 0 0 409.446 2.476 50 0 HEAARN COc1cc(NC(=O)NCc2nnnn2-c2ccc(F)c(F)c2)cc(OC)c1OC ZINC000012180703 560891141 /nfs/dbraw/zinc/89/11/41/560891141.db2.gz ZCJVWFFZPLOHKB-UHFFFAOYSA-N 0 0 420.376 2.288 50 0 HEAARN CC(C)(C)OC(=O)[C@@H]1CN(CC(=O)N[C@@H](c2nccs2)c2ccccc2)CCO1 ZINC000106922832 560894423 /nfs/dbraw/zinc/89/44/23/560894423.db2.gz ISGVVPQVCWBYNL-FUHWJXTLSA-N 0 0 417.531 2.391 50 0 HEAARN COc1ccc([C@@H](O)CNS(=O)(=O)c2cc(Cl)ccc2OC)cc1OC ZINC000211088629 560894742 /nfs/dbraw/zinc/89/47/42/560894742.db2.gz BFWYMQNHKFKJNC-ZDUSSCGKSA-N 0 0 401.868 2.378 50 0 HEAARN COc1ccc(CCNC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 ZINC000012229904 560896069 /nfs/dbraw/zinc/89/60/69/560896069.db2.gz KUTDPRQIZDFFAF-MRXNPFEDSA-N 0 0 403.504 2.101 50 0 HEAARN Cc1nn(-c2ccccc2)c2nc(OCC(=O)NCCCN3CCOCC3)cc(C)c12 ZINC000046016853 568423624 /nfs/dbraw/zinc/42/36/24/568423624.db2.gz OSTSYPNSKOQIRZ-UHFFFAOYSA-N 0 0 423.517 2.255 50 0 HEAARN CCS(=O)(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1 ZINC000046124916 568428467 /nfs/dbraw/zinc/42/84/67/568428467.db2.gz MFLYTOFBPRUARN-LLVKDONJSA-N 0 0 424.504 2.048 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C)C(=O)N[C@H]2CCOc3ccccc32)cc1 ZINC000047661851 568430773 /nfs/dbraw/zinc/43/07/73/568430773.db2.gz CLEHTGAGUPSXHY-UGSOOPFHSA-N 0 0 402.472 2.447 50 0 HEAARN O=C(NCc1cccnc1-n1cccn1)Nc1cccc(Cn2cccnc2=O)c1 ZINC000047733811 568431099 /nfs/dbraw/zinc/43/10/99/568431099.db2.gz JMXWKAUAYIOHKV-UHFFFAOYSA-N 0 0 401.430 2.194 50 0 HEAARN O=C(NCCc1ccccc1F)C1CCN(Cc2nnnn2-c2ccccc2)CC1 ZINC000047936479 568431693 /nfs/dbraw/zinc/43/16/93/568431693.db2.gz SDPVHAFQAMGJLC-UHFFFAOYSA-N 0 0 408.481 2.372 50 0 HEAARN CC[C@@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(OCC(F)(F)F)nc2)CC1 ZINC000048199369 568432341 /nfs/dbraw/zinc/43/23/41/568432341.db2.gz LDIGAWQRBUQALG-CYBMUJFWSA-N 0 0 417.432 2.087 50 0 HEAARN O=C(NCCc1ccc(F)cc1)[C@H]1Cc2ccccc2CN1C[C@H](O)Cn1cccn1 ZINC000048234761 568432708 /nfs/dbraw/zinc/43/27/08/568432708.db2.gz URCQFADFTCQVQV-XZOQPEGZSA-N 0 0 422.504 2.169 50 0 HEAARN O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCC[C@H](c2nnc3ccccn32)C1 ZINC000048235149 568432860 /nfs/dbraw/zinc/43/28/60/568432860.db2.gz BBIKQIWHLDXDHC-INIZCTEOSA-N 0 0 424.505 2.080 50 0 HEAARN CS(=O)(=O)N[C@@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)C1 ZINC000048261886 568433705 /nfs/dbraw/zinc/43/37/05/568433705.db2.gz LGHARKRYWORYFS-CYBMUJFWSA-N 0 0 414.915 2.012 50 0 HEAARN Cc1cc(F)ccc1S(=O)(=O)NCCCNS(=O)(=O)c1ccc(F)cc1C ZINC000048301742 568437584 /nfs/dbraw/zinc/43/75/84/568437584.db2.gz KEZKRDJKXALOMO-UHFFFAOYSA-N 0 0 418.487 2.229 50 0 HEAARN C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)C(=O)NC1CCCC1 ZINC000048302217 568437690 /nfs/dbraw/zinc/43/76/90/568437690.db2.gz DXWWVGWABOKWAW-STQMWFEESA-N 0 0 422.323 2.366 50 0 HEAARN CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 ZINC000048325455 568438680 /nfs/dbraw/zinc/43/86/80/568438680.db2.gz VDSPYNONCIPGBR-LJQANCHMSA-N 0 0 408.545 2.206 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(CN3CCOCC3)c2)cc1 ZINC000048312517 568439021 /nfs/dbraw/zinc/43/90/21/568439021.db2.gz VZHXGTOCYRFALW-UHFFFAOYSA-N 0 0 403.504 2.021 50 0 HEAARN CCCn1nc(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1=O ZINC000048344440 568440751 /nfs/dbraw/zinc/44/07/51/568440751.db2.gz AUKYTVMRLXHDSJ-UHFFFAOYSA-N 0 0 409.412 2.466 50 0 HEAARN CCCOC(=O)c1ccc(NC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1 ZINC000048375019 568442343 /nfs/dbraw/zinc/44/23/43/568442343.db2.gz SCJXCUZXUIHPCV-UHFFFAOYSA-N 0 0 416.522 2.415 50 0 HEAARN CCN1C(=O)CSc2cnn(CC(=O)Nc3cc(Cl)ccc3OC)c(=O)c21 ZINC000049006576 568444830 /nfs/dbraw/zinc/44/48/30/568444830.db2.gz AADKRXCGVKSCBG-UHFFFAOYSA-N 0 0 408.867 2.003 50 0 HEAARN COc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)cc1OC ZINC000049008190 568445129 /nfs/dbraw/zinc/44/51/29/568445129.db2.gz QNHPJYQABNCNLN-UHFFFAOYSA-N 0 0 421.413 2.339 50 0 HEAARN COc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccccc4OC)nc23)c1 ZINC000049008384 568445209 /nfs/dbraw/zinc/44/52/09/568445209.db2.gz UJMBKRBKKAYGBL-UHFFFAOYSA-N 0 0 421.413 2.339 50 0 HEAARN COc1ccc(CNC(=O)Cn2nc3ccc(-c4ccc(C)c(C)c4)nn3c2=O)cc1 ZINC000049399331 568447355 /nfs/dbraw/zinc/44/73/55/568447355.db2.gz QPODXFNGKDRAEF-UHFFFAOYSA-N 0 0 417.469 2.500 50 0 HEAARN Cc1ccc(CNC(=O)CN2C3=C(C(=O)OC3)[C@@H](c3ccc(C)cc3)NC2=O)cc1 ZINC000049403095 568448239 /nfs/dbraw/zinc/44/82/39/568448239.db2.gz VKWIKQAZGPOWDT-OAQYLSRUSA-N 0 0 405.454 2.497 50 0 HEAARN O=C(Cc1cccs1)NC1CCN(C(=O)c2cn(-c3cccc(F)c3)nn2)CC1 ZINC000049406039 568448820 /nfs/dbraw/zinc/44/88/20/568448820.db2.gz JLARMLGAYDPZLE-UHFFFAOYSA-N 0 0 413.478 2.431 50 0 HEAARN O=C(Cn1cccc(S(=O)(=O)N2CCCC2)c1=O)Nc1ccc(Cl)cc1F ZINC000049408945 568449421 /nfs/dbraw/zinc/44/94/21/568449421.db2.gz KPLLCPPKTYOVFN-UHFFFAOYSA-N 0 0 413.858 2.064 50 0 HEAARN O=C(CN1C(=O)CCC1=O)N1CCC(Oc2nc3c(cccc3Cl)s2)CC1 ZINC000049432826 568451038 /nfs/dbraw/zinc/45/10/38/568451038.db2.gz HZYSCUJNSATZLU-UHFFFAOYSA-N 0 0 407.879 2.469 50 0 HEAARN O=C(Cn1c(=O)nc2n1C(=O)N(c1ccc(Cl)cc1)C2)NCc1cccc(F)c1 ZINC000049543882 568451284 /nfs/dbraw/zinc/45/12/84/568451284.db2.gz FYKBVUGEZWWIIE-UHFFFAOYSA-N 0 0 415.812 2.142 50 0 HEAARN COc1cc(NC(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc(OC)c1OC ZINC000049511944 568452287 /nfs/dbraw/zinc/45/22/87/568452287.db2.gz MPSXXGBLAIZFPW-KRWDZBQOSA-N 0 0 403.387 2.034 50 0 HEAARN CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(Cc1cc(C)ccc1C)c(=O)n2C ZINC000012231421 568453190 /nfs/dbraw/zinc/45/31/90/568453190.db2.gz JXDABAMGIIKGTB-UHFFFAOYSA-N 0 0 406.490 2.384 50 0 HEAARN CCOC(=O)C1=C(COC(=O)Cc2ccc(Br)cc2)NC(=O)N[C@@H]1C ZINC000005896879 568454238 /nfs/dbraw/zinc/45/42/38/568454238.db2.gz WZWNFUPMQRNKEZ-SNVBAGLBSA-N 0 0 411.252 2.053 50 0 HEAARN O=C(CSc1ncn(-c2ccccc2)n1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000012268359 568456937 /nfs/dbraw/zinc/45/69/37/568456937.db2.gz QTSVFWZIHBIIOU-QGZVFWFLSA-N 0 0 420.560 2.318 50 0 HEAARN COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F ZINC000020907587 568460654 /nfs/dbraw/zinc/46/06/54/568460654.db2.gz GYEPGAYTRYXULD-CSKARUKUSA-N 0 0 404.463 2.381 50 0 HEAARN NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 ZINC000021000105 568460828 /nfs/dbraw/zinc/46/08/28/568460828.db2.gz ZSVPEHAPKXEFNU-QGZVFWFLSA-N 0 0 424.482 2.261 50 0 HEAARN Cc1nc2cc(C(=O)N3CCCN(S(C)(=O)=O)CC3)ccc2n1-c1ccccc1 ZINC000024775878 568462371 /nfs/dbraw/zinc/46/23/71/568462371.db2.gz DELQFPJKQWNFQE-UHFFFAOYSA-N 0 0 412.515 2.441 50 0 HEAARN CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCc3cccnc3)cc1O2 ZINC000012296455 568462629 /nfs/dbraw/zinc/46/26/29/568462629.db2.gz KSYBTSNMYCBGMW-UHFFFAOYSA-N 0 0 423.469 2.123 50 0 biogenic HEAARN C[C@H](NC(=O)COc1c(F)c(F)cc(F)c1F)c1ccc(S(N)(=O)=O)cc1 ZINC000024838677 568470485 /nfs/dbraw/zinc/47/04/85/568470485.db2.gz QCAGNHUGBCWTPD-QMMMGPOBSA-N 0 0 406.357 2.147 50 0 HEAARN O=C(COc1ccc(-c2cc3ccccc3oc2=O)cc1)N[C@@H]1C=CS(=O)(=O)C1 ZINC000012323548 568471340 /nfs/dbraw/zinc/47/13/40/568471340.db2.gz AZYQRXZYKDXRLA-MRXNPFEDSA-N 0 0 411.435 2.266 50 0 HEAARN CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnnn1-c1ccccc1 ZINC000007339921 568479134 /nfs/dbraw/zinc/47/91/34/568479134.db2.gz KKXLTMOKCMKUSV-INIZCTEOSA-N 0 0 411.487 2.443 50 0 HEAARN COC(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000000801334 568484759 /nfs/dbraw/zinc/48/47/59/568484759.db2.gz PBSYXDMQVRLJOT-QGZVFWFLSA-N 0 0 406.435 2.404 50 0 HEAARN CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1N1CCOCC1 ZINC000007788476 568484864 /nfs/dbraw/zinc/48/48/64/568484864.db2.gz JGXYGMQGGISCPS-UHFFFAOYSA-N 0 0 419.507 2.027 50 0 HEAARN CN1CCN(C(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)CC1 ZINC000604406342 568490796 /nfs/dbraw/zinc/49/07/96/568490796.db2.gz MVNSAHGQDUGOLP-JOCHJYFZSA-N 0 0 418.497 2.356 50 0 HEAARN COc1c2c(c(CNC(=O)c3ccc(Cl)nc3)c3c1C(=O)N(C)CC3)OCO2 ZINC000604404787 568492421 /nfs/dbraw/zinc/49/24/21/568492421.db2.gz KXRYKPMTGMZCKJ-UHFFFAOYSA-N 0 0 403.822 2.030 50 0 HEAARN O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1ncc(-c2ccc(F)cc2)o1 ZINC000008225118 568494471 /nfs/dbraw/zinc/49/44/71/568494471.db2.gz AKVWMNQEBAKIPL-UHFFFAOYSA-N 0 0 403.435 2.475 50 0 HEAARN O=S(=O)(c1cccc2nsnc21)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1 ZINC000390830578 568495099 /nfs/dbraw/zinc/49/50/99/568495099.db2.gz LYDCKEFGEKLREK-HNNXBMFYSA-N 0 0 423.541 2.242 50 0 HEAARN CCc1cc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2cccc3ccccc32)on1 ZINC000014972861 568500012 /nfs/dbraw/zinc/50/00/12/568500012.db2.gz JRLUYJXVNKOTHI-OAQYLSRUSA-N 0 0 406.486 2.397 50 0 HEAARN Cc1ccc(-n2cc(CN3CCn4nc([C@@H](O)c5nccn5C)cc4C3)cn2)cc1 ZINC000220605803 568507388 /nfs/dbraw/zinc/50/73/88/568507388.db2.gz IAMKRWBMSLJBGE-OAQYLSRUSA-N 0 0 403.490 2.208 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)[C@H](CCSC)NC(=O)COc2ccccc2)C1 ZINC000033005264 568510712 /nfs/dbraw/zinc/51/07/12/568510712.db2.gz HVEWZHXWVMABMF-WMZOPIPTSA-N 0 0 422.547 2.105 50 0 HEAARN Cn1c(=O)c(=O)n(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc21 ZINC000033068439 568510874 /nfs/dbraw/zinc/51/08/74/568510874.db2.gz LWFPSPNSZVDUQS-UHFFFAOYSA-N 0 0 410.861 2.194 50 0 HEAARN COC(=O)Nc1ccc(S(=O)(=O)NC[C@](O)(c2ccoc2)c2ccco2)cc1 ZINC000390826315 568591246 /nfs/dbraw/zinc/59/12/46/568591246.db2.gz HZQSBDRPNOJNQV-SFHVURJKSA-N 0 0 406.416 2.265 50 0 HEAARN CCn1nccc1-c1nc(C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)no1 ZINC000390828142 568591555 /nfs/dbraw/zinc/59/15/55/568591555.db2.gz PBPIPNDMBKLKGB-UHFFFAOYSA-N 0 0 408.462 2.089 50 0 HEAARN COc1ccccc1CNC(=O)C(=O)NC[C@H](O)c1ccc(-c2ccsc2)o1 ZINC000390832126 568592648 /nfs/dbraw/zinc/59/26/48/568592648.db2.gz XMABCLJXEJZMLM-HNNXBMFYSA-N 0 0 400.456 2.483 50 0 HEAARN Cc1csc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc32)n1 ZINC000020281049 568596687 /nfs/dbraw/zinc/59/66/87/568596687.db2.gz GFEYZUJUCRNGMQ-NSHDSACASA-N 0 0 409.518 2.248 50 0 HEAARN C[C@@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)NCc1cccnc1 ZINC000080337763 568602049 /nfs/dbraw/zinc/60/20/49/568602049.db2.gz OIHXBHMQAKCPCZ-OAHLLOKOSA-N 0 0 401.898 2.272 50 0 HEAARN CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)CC1 ZINC000095392683 568604232 /nfs/dbraw/zinc/60/42/32/568604232.db2.gz NVFQDJWSWOSAIM-UHFFFAOYSA-N 0 0 412.515 2.285 50 0 HEAARN C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(CC(=O)N2CCCCCC2)CC1 ZINC000095401226 568604895 /nfs/dbraw/zinc/60/48/95/568604895.db2.gz IDQBCLQZDWSUTN-INIZCTEOSA-N 0 0 408.493 2.312 50 0 HEAARN O=C(Cn1cc(NC(=O)c2cc(-c3cccc(Cl)c3)[nH]n2)cn1)N1CCOCC1 ZINC000095401335 568605240 /nfs/dbraw/zinc/60/52/40/568605240.db2.gz ZMOQFFSCIHUSBF-UHFFFAOYSA-N 0 0 414.853 2.038 50 0 HEAARN NS(=O)(=O)c1cc(Br)cnc1NC[C@H]1CCN(c2ccccc2)C1 ZINC000095430933 568608933 /nfs/dbraw/zinc/60/89/33/568608933.db2.gz JMXBMHPXHWUDIH-GFCCVEGCSA-N 0 0 411.325 2.430 50 0 HEAARN C[C@@H]1C[C@@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CCC1=O ZINC000095446998 568612306 /nfs/dbraw/zinc/61/23/06/568612306.db2.gz UMGTUUAOFAXXGY-OLZOCXBDSA-N 0 0 414.911 2.305 50 0 HEAARN CCCOC(=O)c1ccc(S(=O)(=O)[N-]c2ccnc(OCC[NH+](C)C)c2)cc1 ZINC000095447990 568612398 /nfs/dbraw/zinc/61/23/98/568612398.db2.gz AQDLJSZTHNTXNJ-UHFFFAOYSA-N 0 0 407.492 2.390 50 0 HEAARN Cc1ccnc([C@H](NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C2CC2)n1 ZINC000095448322 568612697 /nfs/dbraw/zinc/61/26/97/568612697.db2.gz CWCFZMYZVKBORO-FOIQADDNSA-N 0 0 408.458 2.177 50 0 HEAARN COC(=O)CCN1CC[C@@H](NC(=O)CCc2cccc(OC3CCCC3)c2)C1=O ZINC000095452218 568615086 /nfs/dbraw/zinc/61/50/86/568615086.db2.gz YPTWZQTYGHFFTE-LJQANCHMSA-N 0 0 402.491 2.221 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)NCc3cccnc3-n3cccn3)cc2C[C@H]1C ZINC000040105070 568617408 /nfs/dbraw/zinc/61/74/08/568617408.db2.gz DXIGRMXZGWBZFV-CQSZACIVSA-N 0 0 411.487 2.043 50 0 HEAARN Cc1nnc(CN2CCN(C(=O)Nc3ccccc3OC[C@@H]3CCCCO3)CC2)[nH]1 ZINC000095467075 568624566 /nfs/dbraw/zinc/62/45/66/568624566.db2.gz WMJFIQGSNSILOX-KRWDZBQOSA-N 0 0 414.510 2.411 50 0 HEAARN NS(=O)(=O)c1cccc(NC(=O)CCN2CCO[C@@H](c3ccc(Cl)cc3)C2)c1 ZINC000040154718 568626081 /nfs/dbraw/zinc/62/60/81/568626081.db2.gz YDOJDTULUOPFGQ-GOSISDBHSA-N 0 0 423.922 2.390 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N[C@@H]3CCCC[C@H]3C)cc2C[C@@H]1C ZINC000020529534 568626203 /nfs/dbraw/zinc/62/62/03/568626203.db2.gz VKKHGDPEEUKONS-ZRGWGRIASA-N 0 0 421.563 2.347 50 0 HEAARN CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1 ZINC000020530339 568626601 /nfs/dbraw/zinc/62/66/01/568626601.db2.gz ABESFTYBDWSZKF-UHFFFAOYSA-N 0 0 415.471 2.234 50 0 HEAARN COC(=O)CCNC(=O)C1CCN(c2ncnc3sc4c(c32)CCCC4)CC1 ZINC000040266704 568627457 /nfs/dbraw/zinc/62/74/57/568627457.db2.gz KOELGYOJGWVUSR-UHFFFAOYSA-N 0 0 402.520 2.466 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)n2)c(F)c1 ZINC000095475372 568629699 /nfs/dbraw/zinc/62/96/99/568629699.db2.gz UDGLVRNCQHXENX-OYHNWAKOSA-N 0 0 415.465 2.212 50 0 HEAARN O=C([C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1)N1CCSCC1 ZINC000095476864 568630778 /nfs/dbraw/zinc/63/07/78/568630778.db2.gz YEDZLWQTKYZEAF-JTQLQIEISA-N 0 0 409.309 2.254 50 0 HEAARN COc1ccc(CN2C(=O)N[C@H](CC(=O)Nc3ccc4c(c3)ncn4C)C2=O)cc1 ZINC000095480104 568633041 /nfs/dbraw/zinc/63/30/41/568633041.db2.gz AYVOXGOHFGQYIF-QGZVFWFLSA-N 0 0 407.430 2.236 50 0 HEAARN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@@]1(CC(=O)N2)c2cc(F)ccc2N(C)C1=O ZINC000095480858 568633292 /nfs/dbraw/zinc/63/32/92/568633292.db2.gz XLPHTBCQJOCSSB-HXUWFJFHSA-N 0 0 418.392 2.240 50 0 HEAARN CN(C)c1ccc(S(=O)(=O)N2CCc3c(ncn3CCc3ccccc3)C2)cn1 ZINC000225393500 568633676 /nfs/dbraw/zinc/63/36/76/568633676.db2.gz ASJJPGHKCWSEQV-UHFFFAOYSA-N 0 0 411.531 2.334 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c([O-])[nH]c(=O)n(-c2ccc(C)cc2)c1=O ZINC000020611384 568637083 /nfs/dbraw/zinc/63/70/83/568637083.db2.gz SPSZQGMODAWVQN-FQEVSTJZSA-N 0 0 418.453 2.265 50 0 biogenic HEAARN O=C(NCc1cccs1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1cccs1 ZINC000020614995 568638114 /nfs/dbraw/zinc/63/81/14/568638114.db2.gz SJXOSPOOEHJKIA-AWEZNQCLSA-N 0 0 424.525 2.350 50 0 HEAARN Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCc1ccccc1Cl ZINC000020744289 568641493 /nfs/dbraw/zinc/64/14/93/568641493.db2.gz BKZQBPMDSRBNKK-UHFFFAOYSA-N 0 0 421.906 2.443 50 0 HEAARN Cn1c(C(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc2sccc21 ZINC000020861973 568646017 /nfs/dbraw/zinc/64/60/17/568646017.db2.gz UXLZVBNAHADYBQ-UHFFFAOYSA-N 0 0 416.547 2.221 50 0 HEAARN CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1 ZINC000020988839 568655471 /nfs/dbraw/zinc/65/54/71/568655471.db2.gz HWRKZASTJCGWKA-UHFFFAOYSA-N 0 0 401.488 2.237 50 0 HEAARN CNC(=O)[C@@H](NC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O)C(C)C ZINC000225619349 568657728 /nfs/dbraw/zinc/65/77/28/568657728.db2.gz PPYYKOKRHKGMRU-SFHVURJKSA-N 0 0 412.515 2.320 50 0 HEAARN O=C(CCc1nnc2ccc(NCc3ccc(Cl)cc3)nn21)N1CCOCC1 ZINC000021024122 568658660 /nfs/dbraw/zinc/65/86/60/568658660.db2.gz GXIHWPZHEATWNU-UHFFFAOYSA-N 0 0 400.870 2.181 50 0 HEAARN Cc1ncc(-c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)o1 ZINC000021032195 568659404 /nfs/dbraw/zinc/65/94/04/568659404.db2.gz GJUMPLPCCYXFRC-UHFFFAOYSA-N 0 0 401.444 2.390 50 0 HEAARN COC(=O)c1cn([C@H]2CCN(CC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)C2)nn1 ZINC000095940586 568661723 /nfs/dbraw/zinc/66/17/23/568661723.db2.gz RKGLUBDCVBXRRJ-KXBFYZLASA-N 0 0 411.506 2.068 50 0 HEAARN O=C(CN1c2ccccc2-n2cccc2SCC1=O)N1CCC2(CC1)OCCO2 ZINC000021088577 568663583 /nfs/dbraw/zinc/66/35/83/568663583.db2.gz KAFWXYZHYBKTPA-UHFFFAOYSA-N 0 0 413.499 2.282 50 0 HEAARN CC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@H](c2cnccn2)O1 ZINC000021092996 568664450 /nfs/dbraw/zinc/66/44/50/568664450.db2.gz QMYIUWWVNCKXPT-INIZCTEOSA-N 0 0 405.208 2.404 50 0 HEAARN O=S(=O)(CCc1ccc2c(c1)CCO2)Nc1cccc(CN2CCOCC2)c1 ZINC000225696192 568665278 /nfs/dbraw/zinc/66/52/78/568665278.db2.gz KTEIVQGMRHVEML-UHFFFAOYSA-N 0 0 402.516 2.438 50 0 HEAARN C[C@@H](Sc1ccccc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C(N)=O ZINC000225748465 568670981 /nfs/dbraw/zinc/67/09/81/568670981.db2.gz GKGLJBHQEKAREP-SECBINFHSA-N 0 0 411.405 2.438 50 0 HEAARN COc1ccc(S(=O)(=O)NC[C@H](c2cccn2C)N2CCOCC2)cc1Cl ZINC000021154470 568673410 /nfs/dbraw/zinc/67/34/10/568673410.db2.gz DAXAHEKEMHCTBA-QGZVFWFLSA-N 0 0 413.927 2.039 50 0 HEAARN Cc1oc2ncn(C)c(=O)c2c1C(=O)Nc1ccc(S(C)(=O)=O)c(C(F)F)c1 ZINC000095988375 568677063 /nfs/dbraw/zinc/67/70/63/568677063.db2.gz SRKYJOQDMDNZLT-UHFFFAOYSA-N 0 0 411.386 2.428 50 0 HEAARN CN(Cc1cnccn1)S(=O)(=O)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1 ZINC000096005473 568682394 /nfs/dbraw/zinc/68/23/94/568682394.db2.gz NKXNUOYPKRAMMY-QGZVFWFLSA-N 0 0 408.911 2.196 50 0 HEAARN Cn1cccc1C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1Cl)C2=O ZINC000096105526 568692908 /nfs/dbraw/zinc/69/29/08/568692908.db2.gz CRAZEKQDBXBOQI-UHFFFAOYSA-N 0 0 400.866 2.405 50 0 HEAARN COc1ccc(C2(C(=O)NCCn3cnc4ccccc4c3=O)CCOCC2)cc1 ZINC000096114720 568694351 /nfs/dbraw/zinc/69/43/51/568694351.db2.gz BBGTVTPHBMVQKP-UHFFFAOYSA-N 0 0 407.470 2.270 50 0 biogenic HEAARN CCC(=O)NCc1nc2c(n1C)CN(C(=O)c1ccccc1Br)CC2 ZINC000096398506 568694562 /nfs/dbraw/zinc/69/45/62/568694562.db2.gz VPNLOWZUZDOSQH-UHFFFAOYSA-N 0 0 405.296 2.407 50 0 HEAARN COC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(C(=O)c3ccoc3)CC2)cc1 ZINC000096120570 568699543 /nfs/dbraw/zinc/69/95/43/568699543.db2.gz JEKMRODWVWGDBQ-UHFFFAOYSA-N 0 0 421.475 2.289 50 0 HEAARN Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)n1 ZINC000096120926 568699628 /nfs/dbraw/zinc/69/96/28/568699628.db2.gz NHMXMLPZCUEKQV-UHFFFAOYSA-N 0 0 417.318 2.407 50 0 HEAARN O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NCCc1nc2ccccc2[nH]1 ZINC000096231687 568707591 /nfs/dbraw/zinc/70/75/91/568707591.db2.gz SAXMPLLLDWIMSC-SFHVURJKSA-N 0 0 405.458 2.122 50 0 HEAARN O=C(CCc1nnc2ccccn2c1=O)N1CCN(Cc2ccccc2Cl)CC1 ZINC000096231958 568707809 /nfs/dbraw/zinc/70/78/09/568707809.db2.gz CCDIQIOWFYGEER-UHFFFAOYSA-N 0 0 411.893 2.020 50 0 HEAARN CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2cccs2)n1N ZINC000018526741 568710865 /nfs/dbraw/zinc/71/08/65/568710865.db2.gz QTLWSCKJQSTQOL-UHFFFAOYSA-N 0 0 417.516 2.242 50 0 HEAARN CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)nc3cc(=O)[nH]n32)s1 ZINC000021537158 568712396 /nfs/dbraw/zinc/71/23/96/568712396.db2.gz ZXRWYDQPGBLDGL-UHFFFAOYSA-N 0 0 413.488 2.229 50 0 HEAARN CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)CCC(C)=O ZINC000228894989 568712652 /nfs/dbraw/zinc/71/26/52/568712652.db2.gz VUXSKCLRQDBMEO-BGTOTAHLSA-N 0 0 410.488 2.221 50 0 HEAARN O=C(CSc1nnc2c3ccccc3[nH]c2n1)OCN1C(=O)c2ccccc2C1=O ZINC000000856912 568713237 /nfs/dbraw/zinc/71/32/37/568713237.db2.gz JCLQBAYDHSIOFG-UHFFFAOYSA-N 0 0 419.422 2.395 50 0 HEAARN O=S(=O)(c1cc(Cl)c(Cl)cc1Br)N1CCN(CCO)CC1 ZINC000231418014 568718245 /nfs/dbraw/zinc/71/82/45/568718245.db2.gz FEXDXHXPCOTDCF-UHFFFAOYSA-N 0 0 418.140 2.055 50 0 HEAARN CC[C@H]1CCCCN1C(=O)Cn1c(=O)c2cccnc2n(-c2ccccc2OC)c1=O ZINC000012419151 568719089 /nfs/dbraw/zinc/71/90/89/568719089.db2.gz ZNZKTLDEQUMKAW-INIZCTEOSA-N 0 0 422.485 2.347 50 0 HEAARN Cc1ccc2nc3c(cc(C(=O)NC[C@@H]4COc5ccccc5O4)n3C)c(=O)n2c1 ZINC000012421568 568721024 /nfs/dbraw/zinc/72/10/24/568721024.db2.gz KVAFQVZTOAGYKF-CQSZACIVSA-N 0 0 404.426 2.064 50 0 HEAARN CC(C)NC(=O)c1cnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O ZINC000096292650 568721228 /nfs/dbraw/zinc/72/12/28/568721228.db2.gz SCNOHPPYBDHFRE-UHFFFAOYSA-N 0 0 409.412 2.254 50 0 HEAARN COc1ccc(C=CC(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000096298590 568722658 /nfs/dbraw/zinc/72/26/58/568722658.db2.gz CENJRZJDIBNXQG-MFNCVGGLSA-N 0 0 411.410 2.368 50 0 HEAARN COc1ccc(Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)cc1 ZINC000012445582 568726386 /nfs/dbraw/zinc/72/63/86/568726386.db2.gz FJGNVYQVFJHRQY-UHFFFAOYSA-N 0 0 422.485 2.087 50 0 HEAARN CCNC(=O)N1CCN(c2nc(C)nc(COC)c2Cc2cccc(OC)c2)CC1 ZINC000096317523 568726951 /nfs/dbraw/zinc/72/69/51/568726951.db2.gz SJMLZOHABXDSQG-UHFFFAOYSA-N 0 0 413.522 2.382 50 0 HEAARN CCc1nc(C)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1ccc(OC)cc1 ZINC000096318378 568727277 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/nfs/dbraw/zinc/84/04/83/568840483.db2.gz MHCZVDMLDRJXOC-UHFFFAOYSA-N 0 0 413.484 2.272 50 0 HEAARN CCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(NC(C)=O)cc2)c1=O ZINC000057485885 568841757 /nfs/dbraw/zinc/84/17/57/568841757.db2.gz WDGBTZVADAEBJL-UHFFFAOYSA-N 0 0 400.460 2.232 50 0 HEAARN COc1ccc(S(=O)(=O)NC2CC2)cc1NCc1cc(=O)n2cc(C)ccc2n1 ZINC000012522057 568841912 /nfs/dbraw/zinc/84/19/12/568841912.db2.gz MEVITQMDNKQSKN-UHFFFAOYSA-N 0 0 414.487 2.064 50 0 HEAARN COC(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1 ZINC000012528501 568843854 /nfs/dbraw/zinc/84/38/54/568843854.db2.gz ZUPCNUXWAJGFAL-UHFFFAOYSA-N 0 0 407.426 2.308 50 0 HEAARN C[C@@H](NC(=O)Cn1nc2n(c1=O)CCCCC2)c1nc2ccccc2n1C(F)F ZINC000012535882 568845491 /nfs/dbraw/zinc/84/54/91/568845491.db2.gz AVPKKMAKMMNKGI-GFCCVEGCSA-N 0 0 404.421 2.393 50 0 HEAARN O=C(Cn1nc2nc(Nc3ccccc3)ccn2c1=O)N[C@H]1CCc2ccccc21 ZINC000057507546 568847260 /nfs/dbraw/zinc/84/72/60/568847260.db2.gz KCSYKLFARKZWFO-SFHVURJKSA-N 0 0 400.442 2.438 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)c1 ZINC000057507511 568847277 /nfs/dbraw/zinc/84/72/77/568847277.db2.gz QTMUBYYWMVPKLG-UHFFFAOYSA-N 0 0 417.429 2.232 50 0 HEAARN CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1 ZINC000003060398 568852616 /nfs/dbraw/zinc/85/26/16/568852616.db2.gz PTBGDOPWZTWGJT-UHFFFAOYSA-N 0 0 423.579 2.390 50 0 HEAARN CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1 ZINC000003295121 568852676 /nfs/dbraw/zinc/85/26/76/568852676.db2.gz GXIMPZCDKFEBPN-UHFFFAOYSA-N 0 0 418.258 2.092 50 0 HEAARN COc1cc(C(=O)NCCCn2cnc3ccccc32)cc(Cl)c1OCC(N)=O ZINC000012554402 568855018 /nfs/dbraw/zinc/85/50/18/568855018.db2.gz ZOKCDBYZIZATKC-UHFFFAOYSA-N 0 0 416.865 2.383 50 0 HEAARN CC(C)[C@@H](C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)N1Cc2ccccc2C1=O ZINC000230277421 568857488 /nfs/dbraw/zinc/85/74/88/568857488.db2.gz QFOWWUFQNOPXDD-NRJQMVOHSA-N 0 0 405.498 2.475 50 0 biogenic HEAARN Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000003408062 568857983 /nfs/dbraw/zinc/85/79/83/568857983.db2.gz NPIWFZVANMCODY-UHFFFAOYSA-N 0 0 415.515 2.490 50 0 HEAARN CC(=O)Nc1ccc2c(COC(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)cc(=O)oc2c1 ZINC000057704278 568858619 /nfs/dbraw/zinc/85/86/19/568858619.db2.gz PYHTWUJMHXCMPK-FOIQADDNSA-N 0 0 416.455 2.249 50 0 HEAARN CN(C(=O)CNc1cc(C(F)(F)F)ccc1N1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000057722653 568858828 /nfs/dbraw/zinc/85/88/28/568858828.db2.gz SDDMBTIILTXFDR-CQSZACIVSA-N 0 0 419.469 2.363 50 0 HEAARN Cc1cccc(N2C(=O)CN(CCc3ccccc3F)[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000057747502 568859383 /nfs/dbraw/zinc/85/93/83/568859383.db2.gz VMUXDJAGGROBIM-VQTJNVASSA-N 0 0 402.491 2.191 50 0 HEAARN CN(Cc1cccs1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003441077 568859572 /nfs/dbraw/zinc/85/95/72/568859572.db2.gz VGZYLGKVKHCPRM-UHFFFAOYSA-N 0 0 408.545 2.360 50 0 HEAARN C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O ZINC000003462807 568860227 /nfs/dbraw/zinc/86/02/27/568860227.db2.gz NBQDTLQFRAMAMQ-HXUWFJFHSA-N 0 0 415.833 2.152 50 0 HEAARN Cc1c(NC(=O)[C@@H](C)OC(=O)COc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000003237711 568865744 /nfs/dbraw/zinc/86/57/44/568865744.db2.gz FMISUUHGKUUNFP-MRXNPFEDSA-N 0 0 409.442 2.434 50 0 HEAARN CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCCc1ccc(F)cc1 ZINC000003240944 568866393 /nfs/dbraw/zinc/86/63/93/568866393.db2.gz BIVACRTWVOEASY-FQEVSTJZSA-N 0 0 400.450 2.482 50 0 HEAARN C[C@@H](OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)Nc1cccc(Cl)c1Cl ZINC000003258419 568868730 /nfs/dbraw/zinc/86/87/30/568868730.db2.gz YZORFIBMUPDFQK-MRVPVSSYSA-N 0 0 402.234 2.194 50 0 HEAARN NS(=O)(=O)c1cc(C(=O)OCC(=O)NCc2ccccc2)c(Cl)cc1Cl ZINC000003262985 568869356 /nfs/dbraw/zinc/86/93/56/568869356.db2.gz CVEQKRMWXBUALB-UHFFFAOYSA-N 0 0 417.270 2.114 50 0 HEAARN CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1C ZINC000012600470 568869891 /nfs/dbraw/zinc/86/98/91/568869891.db2.gz GELIKYGERJJKJV-UHFFFAOYSA-N 0 0 419.503 2.416 50 0 HEAARN O=C(CSc1nnc2ccccn21)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000012600977 568869899 /nfs/dbraw/zinc/86/98/99/568869899.db2.gz LWBWBZGYAUVPOR-MRXNPFEDSA-N 0 0 416.528 2.037 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1 ZINC000003273314 568870758 /nfs/dbraw/zinc/87/07/58/568870758.db2.gz UMQNEZVWHCCODS-UHFFFAOYSA-N 0 0 420.462 2.467 50 0 HEAARN O=C(c1cccc(OC(F)F)c1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000012617414 568872201 /nfs/dbraw/zinc/87/22/01/568872201.db2.gz VWQKVAMHVZLWLC-UHFFFAOYSA-N 0 0 420.441 2.315 50 0 HEAARN O=C(Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)NC(c1ccccc1)c1ccccc1 ZINC000012617232 568872245 /nfs/dbraw/zinc/87/22/45/568872245.db2.gz LMAFWRNETSOUKS-HXUWFJFHSA-N 0 0 423.444 2.364 50 0 HEAARN C[C@@H](C(=O)OCC(=O)NCc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O ZINC000003286250 568872519 /nfs/dbraw/zinc/87/25/19/568872519.db2.gz SNFQYKGWTYTVFZ-LBPRGKRZSA-N 0 0 400.818 2.184 50 0 HEAARN COc1ccc(C[C@]2(CCC(=O)N3CCN(C=O)CC3)CCC(=O)N2)c2ccccc12 ZINC000299759724 568873137 /nfs/dbraw/zinc/87/31/37/568873137.db2.gz OMCBTZUZAPYHIS-XMMPIXPASA-N 0 0 423.513 2.121 50 0 HEAARN O=C(CC[C@]1(Cc2ccccc2)CCC(=O)N1)N1CCN(C(=O)c2ccco2)CC1 ZINC000299774247 568874605 /nfs/dbraw/zinc/87/46/05/568874605.db2.gz CKKREQLZQDCKHF-QHCPKHFHSA-N 0 0 409.486 2.236 50 0 HEAARN CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(C(=O)C2=CCCCC2)CC3)CC1 ZINC000299778102 568874824 /nfs/dbraw/zinc/87/48/24/568874824.db2.gz DGKAPDRWIHBGNR-GOSISDBHSA-N 0 0 403.523 2.416 50 0 HEAARN CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(C(=O)c2[nH]c(C)cc2C)CC3)CC1 ZINC000299780175 568874984 /nfs/dbraw/zinc/87/49/84/568874984.db2.gz ISHWVCBRHQQHCA-KRWDZBQOSA-N 0 0 416.522 2.175 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)cc1 ZINC000003302568 568876955 /nfs/dbraw/zinc/87/69/55/568876955.db2.gz NTUAGCMZWBXPNS-UHFFFAOYSA-N 0 0 420.462 2.467 50 0 HEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(F)cc2F)c1 ZINC000003309997 568877908 /nfs/dbraw/zinc/87/79/08/568877908.db2.gz UCZWIMLGMNYOGA-UHFFFAOYSA-N 0 0 407.325 2.334 50 0 HEAARN COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 ZINC000004035045 568879150 /nfs/dbraw/zinc/87/91/50/568879150.db2.gz OPNVILBAHUBDGZ-IRXDYDNUSA-N 0 0 423.579 2.246 50 0 HEAARN CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@H](c3cccc(F)c3)C2)c1 ZINC000004036216 568879293 /nfs/dbraw/zinc/87/92/93/568879293.db2.gz IZMANTSTGPBOFH-KRWDZBQOSA-N 0 0 411.480 2.308 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000003317719 568879634 /nfs/dbraw/zinc/87/96/34/568879634.db2.gz OZGRIFXWMXZPGA-HOTGVXAUSA-N 0 0 410.536 2.378 50 0 HEAARN CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cccc(F)c3)C2)cc1 ZINC000004036180 568879694 /nfs/dbraw/zinc/87/96/94/568879694.db2.gz AQWOKQQZAQGBKX-KRWDZBQOSA-N 0 0 411.480 2.308 50 0 HEAARN Cc1noc(C)c1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000003318069 568879759 /nfs/dbraw/zinc/87/97/59/568879759.db2.gz HSQMFVDLVBNWCM-UHFFFAOYSA-N 0 0 414.867 2.323 50 0 HEAARN CCN(CC(=O)NC(C)(C)C)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000003325344 568881162 /nfs/dbraw/zinc/88/11/62/568881162.db2.gz MPVUXOSNMPLYBC-UHFFFAOYSA-N 0 0 420.491 2.321 50 0 HEAARN Cc1nnnn1[C@@H](Cc1cccc(F)c1)C(=O)NCCCN1CCc2ccccc21 ZINC000058055529 568881244 /nfs/dbraw/zinc/88/12/44/568881244.db2.gz RQPJXLRLKFDBRM-NRFANRHFSA-N 0 0 408.481 2.473 50 0 HEAARN O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000003328497 568881542 /nfs/dbraw/zinc/88/15/42/568881542.db2.gz QCNILDBKRXYFHA-KRWDZBQOSA-N 0 0 416.499 2.044 50 0 HEAARN COC(=O)c1cn(Cc2nc(COc3ccccc3Cl)no2)cc2c(=O)[nH]nc1-2 ZINC000263587279 568882553 /nfs/dbraw/zinc/88/25/53/568882553.db2.gz FEJRNVOFHPVNDX-UHFFFAOYSA-N 0 0 415.793 2.127 50 0 HEAARN COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3OC)n2N)c1 ZINC000003338391 568883162 /nfs/dbraw/zinc/88/31/62/568883162.db2.gz YQYPDMTYZQFPSI-UHFFFAOYSA-N 0 0 415.475 2.416 50 0 HEAARN Cc1cc(=O)oc2cc(O[C@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc12 ZINC000003358460 568887407 /nfs/dbraw/zinc/88/74/07/568887407.db2.gz QPKUQTGLYPCBBQ-OAHLLOKOSA-N 0 0 410.426 2.446 50 0 HEAARN Cc1ccc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000670441174 568891505 /nfs/dbraw/zinc/89/15/05/568891505.db2.gz NALIBLPREXADDG-LLVKDONJSA-N 0 0 424.422 2.134 50 0 HEAARN Cc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1 ZINC000003378179 568891743 /nfs/dbraw/zinc/89/17/43/568891743.db2.gz NMSYCAGALCSBPO-UHFFFAOYSA-N 0 0 408.545 2.307 50 0 HEAARN Cc1cccc(N2CCN([C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1C ZINC000058157865 568893844 /nfs/dbraw/zinc/89/38/44/568893844.db2.gz XXVZUZPFBJYFQM-KRWDZBQOSA-N 0 0 416.547 2.100 50 0 HEAARN COC(=O)c1ccc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)o1 ZINC000003405010 568896932 /nfs/dbraw/zinc/89/69/32/568896932.db2.gz YKRBOIBQKNFSGZ-UHFFFAOYSA-N 0 0 401.824 2.327 50 0 HEAARN COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000003405295 568897024 /nfs/dbraw/zinc/89/70/24/568897024.db2.gz HZUTWLGSAJTQMU-QGZVFWFLSA-N 0 0 424.906 2.104 50 0 HEAARN CCn1c2ccc(C(=O)Nc3nc(CN4CCCCC4)cs3)cc2[nH]c(=O)c1=O ZINC000003413176 568898569 /nfs/dbraw/zinc/89/85/69/568898569.db2.gz LRISWTZJDIRAMK-UHFFFAOYSA-N 0 0 413.503 2.404 50 0 HEAARN COc1ccccc1CNC(=O)CSc1nn2c(nnc(C(C)(C)C)c2=O)s1 ZINC000003432104 568902138 /nfs/dbraw/zinc/90/21/38/568902138.db2.gz FLYPGOLRUGXKMK-UHFFFAOYSA-N 0 0 419.532 2.261 50 0 HEAARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(F)cc1 ZINC000003437279 568903025 /nfs/dbraw/zinc/90/30/25/568903025.db2.gz JFKGGSLOQPSCGM-IBGZPJMESA-N 0 0 421.494 2.226 50 0 HEAARN CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)COC(=O)c1ccc(O)cc1 ZINC000003438761 568903195 /nfs/dbraw/zinc/90/31/95/568903195.db2.gz SALXPNONQQMHPW-UHFFFAOYSA-N 0 0 420.443 2.094 50 0 HEAARN C[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1 ZINC000012660527 568906996 /nfs/dbraw/zinc/90/69/96/568906996.db2.gz NYYHIHUUAOPXOM-IYBDPMFKSA-N 0 0 408.520 2.132 50 0 HEAARN Cc1noc(N)c1C(=O)OCC(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000012681303 568907900 /nfs/dbraw/zinc/90/79/00/568907900.db2.gz JPBRWGAKPFAGID-UHFFFAOYSA-N 0 0 401.419 2.079 50 0 HEAARN COC(=O)c1ccc(COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)o1 ZINC000003478644 568908385 /nfs/dbraw/zinc/90/83/85/568908385.db2.gz IAJQTUXFMSTEFY-UHFFFAOYSA-N 0 0 423.443 2.216 50 0 HEAARN O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC1CC1 ZINC000003481993 568908502 /nfs/dbraw/zinc/90/85/02/568908502.db2.gz VKIJKESHDUOKKW-UHFFFAOYSA-N 0 0 422.890 2.254 50 0 HEAARN CC(C)CNS(=O)(=O)c1cc(C(=O)O[C@@H]2CCOC2=O)c(Cl)cc1Cl ZINC000003482069 568908519 /nfs/dbraw/zinc/90/85/19/568908519.db2.gz JCXAMSPSFQNKKZ-GFCCVEGCSA-N 0 0 410.275 2.400 50 0 HEAARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(F)cc1 ZINC000003489137 568909140 /nfs/dbraw/zinc/90/91/40/568909140.db2.gz FXGJOIQWWSYMLK-GOSISDBHSA-N 0 0 408.451 2.311 50 0 HEAARN COc1ccc([C@]2(C)NC(=O)N(CC(=O)NCc3ccc(C)cc3)C2=O)cc1OC ZINC000003503065 568910552 /nfs/dbraw/zinc/91/05/52/568910552.db2.gz SAFLTXVZGFJDJG-QFIPXVFZSA-N 0 0 411.458 2.096 50 0 HEAARN COc1ccccc1NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000003511268 568911155 /nfs/dbraw/zinc/91/11/55/568911155.db2.gz ALAFQNVATWAGAI-ZDUSSCGKSA-N 0 0 406.460 2.130 50 0 HEAARN Cc1ccc(CNC(=O)Cn2ccn3nc(-c4cccc(F)c4)c(CO)c3c2=O)cc1 ZINC000263618009 568911782 /nfs/dbraw/zinc/91/17/82/568911782.db2.gz QVWAVLDPXXABET-UHFFFAOYSA-N 0 0 420.444 2.419 50 0 HEAARN CCNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(OC)cc2)C3)CC1 ZINC000263618023 568911811 /nfs/dbraw/zinc/91/18/11/568911811.db2.gz QXBCEDKNTYESSL-LJQANCHMSA-N 0 0 412.490 2.152 50 0 HEAARN CCNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(OC)cc2)C3)CC1 ZINC000263618022 568911826 /nfs/dbraw/zinc/91/18/26/568911826.db2.gz QXBCEDKNTYESSL-IBGZPJMESA-N 0 0 412.490 2.152 50 0 HEAARN COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)N(C)C)CC4)c3CO2)cc1 ZINC000263616977 568911828 /nfs/dbraw/zinc/91/18/28/568911828.db2.gz LLAWHWHHAIBXBW-IBGZPJMESA-N 0 0 412.490 2.104 50 0 HEAARN CCCCn1c(N)c(N(CC)C(=O)Cc2coc3cc(OC)ccc23)c(=O)[nH]c1=O ZINC000003528723 568912634 /nfs/dbraw/zinc/91/26/34/568912634.db2.gz RFJZMUVBKGJLQO-UHFFFAOYSA-N 0 0 414.462 2.269 50 0 HEAARN COc1ccc(CCNC(=O)CSc2nnnn2-c2cc(C)ccc2OC)cc1 ZINC000003533868 568913435 /nfs/dbraw/zinc/91/34/35/568913435.db2.gz FJJQHXJNJMXRDI-UHFFFAOYSA-N 0 0 413.503 2.439 50 0 HEAARN CC(C)n1nc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2c1=O ZINC000003555592 568915174 /nfs/dbraw/zinc/91/51/74/568915174.db2.gz WEDFKVOVKPQXDK-UHFFFAOYSA-N 0 0 414.487 2.480 50 0 HEAARN COCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)c1ccc(OC)cc1OC ZINC000004144958 568916325 /nfs/dbraw/zinc/91/63/25/568916325.db2.gz UNEOEGFGMOBKOE-UHFFFAOYSA-N 0 0 423.487 2.331 50 0 HEAARN CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)NC3(CCCCCC3)C1=O)OCO2 ZINC000004469675 568917681 /nfs/dbraw/zinc/91/76/81/568917681.db2.gz BPINSCOGZKOAEM-UHFFFAOYSA-N 0 0 401.419 2.201 50 0 HEAARN CC[C@H](C)NC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc21 ZINC000003660343 568923498 /nfs/dbraw/zinc/92/34/98/568923498.db2.gz MTPFNPGZONSFDK-AWEZNQCLSA-N 0 0 408.458 2.039 50 0 HEAARN Cc1ccc(N(CC(=O)N[C@H](C)c2nc(-c3ccncc3)no2)S(C)(=O)=O)cc1 ZINC000670451060 568927135 /nfs/dbraw/zinc/92/71/35/568927135.db2.gz DWAVJMWYMNSPNL-CQSZACIVSA-N 0 0 415.475 2.083 50 0 HEAARN COCCNS(=O)(=O)Cc1cccc(NC(=O)C2=Cc3ccccc3OC2)c1 ZINC000223237810 568927363 /nfs/dbraw/zinc/92/73/63/568927363.db2.gz PDLCBNPUGLVTNG-UHFFFAOYSA-N 0 0 402.472 2.167 50 0 HEAARN C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H](c1nccn1C)c1ccccc1 ZINC000012740974 568929106 /nfs/dbraw/zinc/92/91/06/568929106.db2.gz HBEMKLJCHAXGGX-RDTXWAMCSA-N 0 0 416.478 2.132 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(N2CCCC2)cc1C ZINC000012742178 568929895 /nfs/dbraw/zinc/92/98/95/568929895.db2.gz BACGFFBFVDQKPZ-UHFFFAOYSA-N 0 0 406.508 2.459 50 0 HEAARN CC(C)C[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O ZINC000004017026 568933682 /nfs/dbraw/zinc/93/36/82/568933682.db2.gz TZGQBIROOYDXCQ-IRXDYDNUSA-N 0 0 407.511 2.113 50 0 HEAARN COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)NC1CCCCC1 ZINC000004046317 568936270 /nfs/dbraw/zinc/93/62/70/568936270.db2.gz LJOYDAQVTHNESX-VBKZILBWSA-N 0 0 402.447 2.313 50 0 biogenic HEAARN O=C(CNC(=O)NCc1ccc(F)cc1)N1CCC[C@@H]1c1nnc2n1CCCCC2 ZINC000046352985 568937273 /nfs/dbraw/zinc/93/72/73/568937273.db2.gz BDDISTMUSPQDSZ-QGZVFWFLSA-N 0 0 414.485 2.307 50 0 HEAARN COC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O ZINC000059326155 568938700 /nfs/dbraw/zinc/93/87/00/568938700.db2.gz YIUWUUQZNKJYEM-SFHVURJKSA-N 0 0 405.407 2.080 50 0 HEAARN CC(=O)NC1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(CCc1ccccc1)C2=O ZINC000001424524 568938996 /nfs/dbraw/zinc/93/89/96/568938996.db2.gz PONOVHJSZCAELA-NRFANRHFSA-N 0 0 408.483 2.431 50 0 HEAARN Cc1ccc(CN2C[C@H](C(=O)N3CCC[C@H]3CN3C[C@@H](C)O[C@@H](C)C3)CC2=O)cc1 ZINC000084148831 568941125 /nfs/dbraw/zinc/94/11/25/568941125.db2.gz IDGMZEBFGVYNAO-KIZRIRGWSA-N 0 0 413.562 2.444 50 0 HEAARN C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000012753115 568941477 /nfs/dbraw/zinc/94/14/77/568941477.db2.gz RSNXEHNVUPDPJD-SNVBAGLBSA-N 0 0 415.393 2.110 50 0 HEAARN C=C1c2cc3c(cc2C[C@@H]2N1C(=O)[C@@H](C)N1C(=O)c4ccccc4[C@]21O)OCCCO3 ZINC000004090390 568942077 /nfs/dbraw/zinc/94/20/77/568942077.db2.gz UXSPXGUJOHSEOX-QIAKTKIMSA-N 0 0 418.449 2.275 50 0 biogenic HEAARN Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1 ZINC000012755803 568942829 /nfs/dbraw/zinc/94/28/29/568942829.db2.gz KOWZVVISXXKVHL-UHFFFAOYSA-N 0 0 400.456 2.300 50 0 HEAARN CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(Br)o1 ZINC000004119230 568944537 /nfs/dbraw/zinc/94/45/37/568944537.db2.gz FDOXBIKWMSZMKL-WBOJAVRRSA-N 0 0 417.252 2.208 50 0 HEAARN CN(CC(=O)Nc1cc(F)ccc1F)S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000012764994 568947869 /nfs/dbraw/zinc/94/78/69/568947869.db2.gz WMFPAYJZDFBTEV-UHFFFAOYSA-N 0 0 412.414 2.385 50 0 HEAARN O=C(CN1CCC(OCCCO)CC1)N1N=C(c2ccco2)C[C@H]1c1ccco1 ZINC000084429597 568949123 /nfs/dbraw/zinc/94/91/23/568949123.db2.gz KAUYTVBMLOGPEE-SFHVURJKSA-N 0 0 401.463 2.414 50 0 HEAARN CN(Cn1nc(-c2ccc(Br)cc2)[nH]c1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000012772232 568952403 /nfs/dbraw/zinc/95/24/03/568952403.db2.gz QQXMLVVWTYJSJU-GFCCVEGCSA-N 0 0 417.354 2.447 50 0 HEAARN CCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O ZINC000004249493 568954323 /nfs/dbraw/zinc/95/43/23/568954323.db2.gz JWELZTGMDTVXOD-CYBMUJFWSA-N 0 0 413.478 2.112 50 0 HEAARN CC(C)NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 ZINC000004272530 568957459 /nfs/dbraw/zinc/95/74/59/568957459.db2.gz FCIWWCBOGIKPFB-UHFFFAOYSA-N 0 0 419.547 2.342 50 0 HEAARN COc1cccc(N2C[C@H](NC(=O)N3CCN(c4ccccc4F)CC3)CC2=O)c1 ZINC000004272606 568957481 /nfs/dbraw/zinc/95/74/81/568957481.db2.gz MFVQLJCHHFSSGW-MRXNPFEDSA-N 0 0 412.465 2.471 50 0 HEAARN CC(=O)N1CCc2c(sc(NC(=O)c3cc(=O)c4ccccc4o3)c2C(N)=O)C1 ZINC000004280389 568958923 /nfs/dbraw/zinc/95/89/23/568958923.db2.gz WVMZPQBLCAJHQC-UHFFFAOYSA-N 0 0 411.439 2.110 50 0 HEAARN CCOC(=O)C1=C(COC(=O)[C@H]2C[C@@H]2c2cccc(Br)c2)NC(=O)NC1 ZINC000084792402 568959526 /nfs/dbraw/zinc/95/95/26/568959526.db2.gz BCPXBTXNUDNDKQ-OLZOCXBDSA-N 0 0 423.263 2.226 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)NCc3ccccc3)CC2)cc1 ZINC000012786488 568960197 /nfs/dbraw/zinc/96/01/97/568960197.db2.gz HANDZZPKVCQYPS-IBGZPJMESA-N 0 0 415.559 2.396 50 0 HEAARN COCCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1 ZINC000012787010 568960398 /nfs/dbraw/zinc/96/03/98/568960398.db2.gz OAEZHZHYIQOKLZ-UHFFFAOYSA-N 0 0 403.504 2.464 50 0 HEAARN O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000007985683 568964505 /nfs/dbraw/zinc/96/45/05/568964505.db2.gz LQRKKIWOTCTZNL-UHFFFAOYSA-N 0 0 410.499 2.160 50 0 HEAARN O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000007987618 568965414 /nfs/dbraw/zinc/96/54/14/568965414.db2.gz BUQLXSRZQCAEFL-UHFFFAOYSA-N 0 0 410.499 2.160 50 0 HEAARN COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC(C)CC2)C1 ZINC000015680903 568967476 /nfs/dbraw/zinc/96/74/76/568967476.db2.gz YVGXMMBZIMZGNB-SFHVURJKSA-N 0 0 409.552 2.000 50 0 HEAARN CSCc1cccc(C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 ZINC000008021235 568968863 /nfs/dbraw/zinc/96/88/63/568968863.db2.gz QXDGPIZFYANBSO-UHFFFAOYSA-N 0 0 409.533 2.301 50 0 HEAARN Cc1ccc([C@@H](NC(=O)CN2CCN(c3ncccn3)CC2)c2ccncc2)cc1 ZINC000670467205 568973015 /nfs/dbraw/zinc/97/30/15/568973015.db2.gz PVWYRDYJHQCMDD-JOCHJYFZSA-N 0 0 402.502 2.208 50 0 HEAARN CCOC(=O)C1=C(N)Oc2c3ccccc3oc(=O)c2[C@]12c1ccccc1N(C)C2=O ZINC000004295338 568976301 /nfs/dbraw/zinc/97/63/01/568976301.db2.gz DHFLUJGFHVJHIE-HSZRJFAPSA-N 0 0 418.405 2.181 50 0 HEAARN O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000008135615 568976978 /nfs/dbraw/zinc/97/69/78/568976978.db2.gz NYNHWKQFFMLGOV-SFHVURJKSA-N 0 0 421.453 2.215 50 0 HEAARN Cc1cc(=O)c(C(=O)NCCc2ccc3c(c2)OCCO3)nn1-c1ccccc1F ZINC000008156483 568978041 /nfs/dbraw/zinc/97/80/41/568978041.db2.gz JSZJARSRHRASST-UHFFFAOYSA-N 0 0 409.417 2.424 50 0 HEAARN O=C(NC[C@H]1CCCO1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000008183669 568980164 /nfs/dbraw/zinc/98/01/64/568980164.db2.gz VRXWQWGMDYVOND-OAHLLOKOSA-N 0 0 404.444 2.125 50 0 HEAARN CC1CCN(c2nn3c(ncc(C(=O)NCCc4cccs4)c3=O)s2)CC1 ZINC000015732710 568982643 /nfs/dbraw/zinc/98/26/43/568982643.db2.gz BZQUIKCNMBKJMA-UHFFFAOYSA-N 0 0 403.533 2.421 50 0 HEAARN COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 ZINC000006047835 568982797 /nfs/dbraw/zinc/98/27/97/568982797.db2.gz KUSWGKSEPKHZKW-KRWDZBQOSA-N 0 0 410.426 2.004 50 0 HEAARN Cc1ccccc1C(=O)NCC(=O)OCc1cc(=O)n2nc(CC(C)C)sc2n1 ZINC000015733907 568983494 /nfs/dbraw/zinc/98/34/94/568983494.db2.gz TXYABTWJLNYCGA-UHFFFAOYSA-N 0 0 414.487 2.131 50 0 HEAARN CCOc1ccc(OCC)c(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)c1 ZINC000015734654 568984000 /nfs/dbraw/zinc/98/40/00/568984000.db2.gz UXRGUJQBBLGTOR-UHFFFAOYSA-N 0 0 422.507 2.104 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2cccc(C)c2)c1C ZINC000008233207 568984453 /nfs/dbraw/zinc/98/44/53/568984453.db2.gz QQEDUOGYQVKCDI-UHFFFAOYSA-N 0 0 400.431 2.273 50 0 HEAARN Cc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000008250015 568985338 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2.031 50 0 HEAARN O=C(C[C@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)NCCc1ccc(O)cc1 ZINC000252537156 569293034 /nfs/dbraw/zinc/29/30/34/569293034.db2.gz KLTUQCCNYKNTJX-QGZVFWFLSA-N 0 0 401.850 2.419 50 0 HEAARN CCOC(=O)[C@@](Nc1cc(C)on1)(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000002187752 569293669 /nfs/dbraw/zinc/29/36/69/569293669.db2.gz QXMDJUHRIDOFTD-CQSZACIVSA-N 0 0 407.370 2.195 50 0 biogenic HEAARN CC[C@H](C)[C@@H](CO)NC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O ZINC000252549502 569294040 /nfs/dbraw/zinc/29/40/40/569294040.db2.gz RJMDUFBYGLSZSU-ZOCIIQOWSA-N 0 0 414.506 2.139 50 0 HEAARN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN(C)CC(=O)N(C)C)cc1 ZINC000007607866 569295329 /nfs/dbraw/zinc/29/53/29/569295329.db2.gz AGNMFEIJJWRJBC-NRFANRHFSA-N 0 0 408.502 2.393 50 0 HEAARN C[C@H](CNC(=O)/C=C\c1ccc2c(c1)OCO2)NC(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000252599743 569296755 /nfs/dbraw/zinc/29/67/55/569296755.db2.gz DLAHVXNNXYACGF-DYXUYVAQSA-N 0 0 422.437 2.492 50 0 HEAARN CCNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000007644409 569298355 /nfs/dbraw/zinc/29/83/55/569298355.db2.gz RZAGTQZAKBYPEN-LBPRGKRZSA-N 0 0 409.895 2.395 50 0 HEAARN Cc1nc(COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 ZINC000007653232 569298934 /nfs/dbraw/zinc/29/89/34/569298934.db2.gz CPGFDUJXJYZHNF-UHFFFAOYSA-N 0 0 410.517 2.148 50 0 HEAARN O=C([C@@H]1COc2ccccc2O1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 ZINC000007671654 569300201 /nfs/dbraw/zinc/30/02/01/569300201.db2.gz PPOHTANPNNYGMR-YWZLYKJASA-N 0 0 421.453 2.271 50 0 HEAARN C[C@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000037470485 569300555 /nfs/dbraw/zinc/30/05/55/569300555.db2.gz WXRKWAULHJBVOU-MRXNPFEDSA-N 0 0 411.543 2.312 50 0 HEAARN O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000037477884 569300858 /nfs/dbraw/zinc/30/08/58/569300858.db2.gz QFZFIHIRDQMZEJ-FQEVSTJZSA-N 0 0 417.506 2.152 50 0 HEAARN COc1cccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NC(C)C)C(=O)CO3)c1 ZINC000037512968 569302618 /nfs/dbraw/zinc/30/26/18/569302618.db2.gz ICBIPRLSCLEVFJ-UHFFFAOYSA-N 0 0 412.442 2.207 50 0 HEAARN NC(=O)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000007769792 569308263 /nfs/dbraw/zinc/30/82/63/569308263.db2.gz CUEQIFJYRPORGR-UHFFFAOYSA-N 0 0 401.488 2.141 50 0 HEAARN Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1C ZINC000195528895 569312032 /nfs/dbraw/zinc/31/20/32/569312032.db2.gz PQCFSLPKFSQNIU-NOCIGQNYSA-N 0 0 424.563 2.454 50 0 HEAARN C[C@H]1Oc2ccccc2C=C1C=c1sc2nc(=O)c(Cc3ccccc3)nn2c1=O ZINC000252673384 569319527 /nfs/dbraw/zinc/31/95/27/569319527.db2.gz RCTSFUITVXNDFQ-CQSZACIVSA-N 0 0 415.474 2.466 50 0 HEAARN COc1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1 ZINC000003007745 569322784 /nfs/dbraw/zinc/32/27/84/569322784.db2.gz NSXJLPCYJCPGBE-UHFFFAOYSA-N 0 0 421.453 2.330 50 0 HEAARN Cn1cc(CCC(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cn1 ZINC000054831273 569324630 /nfs/dbraw/zinc/32/46/30/569324630.db2.gz YEDYQUUZCNPLCN-UHFFFAOYSA-N 0 0 405.505 2.486 50 0 HEAARN O=C(c1ccc(-n2cnnn2)cc1)N1CCN(Cc2ccc(F)cc2Cl)CC1 ZINC000027459877 569324817 /nfs/dbraw/zinc/32/48/17/569324817.db2.gz ZAGYNLUGUXAJDF-UHFFFAOYSA-N 0 0 400.845 2.413 50 0 HEAARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC(=O)NC(C)(C)C)cc1 ZINC000007923819 569327354 /nfs/dbraw/zinc/32/73/54/569327354.db2.gz NXMDSYCJEDKUKU-UHFFFAOYSA-N 0 0 403.504 2.156 50 0 HEAARN NC(=O)[C@@H]1CN(c2nnc(-c3c[nH]c4ccccc43)n2CCc2ccccc2)CCO1 ZINC000253392651 569364993 /nfs/dbraw/zinc/36/49/93/569364993.db2.gz CPWJKRKANWJMRV-FQEVSTJZSA-N 0 0 416.485 2.360 50 0 HEAARN COc1ccc(CC(=O)N2CCCN(c3ncnc4nc[nH]c43)CC2)c(Cl)c1 ZINC000253417207 569367247 /nfs/dbraw/zinc/36/72/47/569367247.db2.gz HLPRMRSCPFBUOM-UHFFFAOYSA-N 0 0 400.870 2.296 50 0 HEAARN COC(=O)c1c(C)c(C(C)=O)[nH]c1CC(=O)N1CC[C@H](NC(=O)OC(C)(C)C)[C@@H]1C ZINC000253419839 569367816 /nfs/dbraw/zinc/36/78/16/569367816.db2.gz AUUKRVGFKWZREE-JSGCOSHPSA-N 0 0 421.494 2.369 50 0 HEAARN CCOc1ccccc1[C@H](CC(=O)NCc1noc(C(F)(F)F)n1)NC(C)=O ZINC000253420743 569367977 /nfs/dbraw/zinc/36/79/77/569367977.db2.gz CMKGYOAKLFTCTO-LBPRGKRZSA-N 0 0 400.357 2.371 50 0 HEAARN CC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(C(=O)NCCOCCO)nc4c23)C1 ZINC000002326638 569375468 /nfs/dbraw/zinc/37/54/68/569375468.db2.gz WNWKDEXIYOPNAS-GFCCVEGCSA-N 0 0 417.535 2.229 50 0 HEAARN O=C(Cn1c(=O)oc2ccccc21)NCc1nnc2ccc(-c3ccsc3)nn21 ZINC000253473211 569381507 /nfs/dbraw/zinc/38/15/07/569381507.db2.gz SPZXTTXSMGHGIN-UHFFFAOYSA-N 0 0 406.427 2.077 50 0 HEAARN COC(=O)C[C@H](c1c(Cl)nc2sccn21)C1C(=O)NC=C(C(=O)OC)C1=O ZINC000252494208 569387648 /nfs/dbraw/zinc/38/76/48/569387648.db2.gz NOLQIWMTZNHOOO-ZETCQYMHSA-N 0 0 411.823 2.337 50 0 HEAARN Cc1noc(CCNC(=O)CC[C@@H]2NC(=O)N(c3cccc4ccccc43)C2=O)n1 ZINC000252494355 569387683 /nfs/dbraw/zinc/38/76/83/569387683.db2.gz NSYHRQRXWXRQLF-INIZCTEOSA-N 0 0 407.430 2.300 50 0 HEAARN COc1ccc(Cc2[nH][nH]c(=O)c2[C@H](CC(N)=O)c2ccc(OC)cc2OC)cc1 ZINC000253412857 569389053 /nfs/dbraw/zinc/38/90/53/569389053.db2.gz SGSWJUMNRBBJTI-QGZVFWFLSA-N 0 0 411.458 2.327 50 0 HEAARN CCCCCCOc1ccc(/C=c2/sc3nc(=O)c(C)nn3c2=O)cc1OC ZINC000002375844 569389399 /nfs/dbraw/zinc/38/93/99/569389399.db2.gz VBZOSNPGKYWPNO-SFQUDFHCSA-N 0 0 401.488 2.335 50 0 HEAARN CCN1CCN(C(=O)c2cnn(-c3ccc(-c4nc(C5CC5)no4)cn3)c2C)CC1 ZINC000065251524 569391725 /nfs/dbraw/zinc/39/17/25/569391725.db2.gz KUFMJIGJORWKKL-UHFFFAOYSA-N 0 0 407.478 2.281 50 0 HEAARN NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)cc1 ZINC000002389924 569392744 /nfs/dbraw/zinc/39/27/44/569392744.db2.gz WYYGYZWOHCKYSI-UHFFFAOYSA-N 0 0 402.867 2.142 50 0 HEAARN Cc1ccc(NC(=O)c2n[nH]c3ccccc32)cc1S(=O)(=O)N1CCOCC1 ZINC000007942820 569402213 /nfs/dbraw/zinc/40/22/13/569402213.db2.gz IIVSMXLZQZDBPL-UHFFFAOYSA-N 0 0 400.460 2.145 50 0 HEAARN C=C1c2cc(OC)c(OC)cc2C[C@@H]2N1C(=O)[C@H](C)N1C(=O)c3ccccc3[C@@]21O ZINC000012888452 569404539 /nfs/dbraw/zinc/40/45/39/569404539.db2.gz MYDISRGNUUMTEC-BNXMZRKRSA-N 0 0 406.438 2.131 50 0 biogenic HEAARN CNC(=O)NC(=O)[C@H](C)Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1 ZINC000012911415 569404888 /nfs/dbraw/zinc/40/48/88/569404888.db2.gz IDSVBOWLLVRUIS-QMMMGPOBSA-N 0 0 406.855 2.111 50 0 HEAARN O=C(Nc1ccc2c(c1)NC(=O)CO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000012958746 569405398 /nfs/dbraw/zinc/40/53/98/569405398.db2.gz PWMNBDYCUQVUGN-UHFFFAOYSA-N 0 0 410.430 2.096 50 0 HEAARN C[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC[C@H]1CCCO1 ZINC000013013516 569407332 /nfs/dbraw/zinc/40/73/32/569407332.db2.gz BVYMJMPLNLQNLJ-ZWNOBZJWSA-N 0 0 413.450 2.036 50 0 HEAARN O=C(c1ccccc1F)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 ZINC000013036899 569407603 /nfs/dbraw/zinc/40/76/03/569407603.db2.gz GITQRFDZGZKHLJ-UHFFFAOYSA-N 0 0 421.411 2.451 50 0 HEAARN Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)N3CCC(C)CC3)CC2)c(C)c1 ZINC000013038634 569407690 /nfs/dbraw/zinc/40/76/90/569407690.db2.gz LZAXIEFPFJWXQM-UHFFFAOYSA-N 0 0 407.580 2.177 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000013075277 569408743 /nfs/dbraw/zinc/40/87/43/569408743.db2.gz DADRFJAZKYYCLR-UHFFFAOYSA-N 0 0 421.494 2.169 50 0 HEAARN O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000013366643 569412292 /nfs/dbraw/zinc/41/22/92/569412292.db2.gz BHRBCLSACRSJFN-UHFFFAOYSA-N 0 0 414.462 2.363 50 0 HEAARN O=C(CN1CCN(Cc2cc(Br)cc3cccnc32)CC1)NC1CC1 ZINC000078724199 569419947 /nfs/dbraw/zinc/41/99/47/569419947.db2.gz JXZDGLUJYCNXMS-UHFFFAOYSA-N 0 0 403.324 2.394 50 0 HEAARN CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC[C@H]1CCC[C@H](O)C1 ZINC000078875012 569421009 /nfs/dbraw/zinc/42/10/09/569421009.db2.gz CQUVZKQDOMEXEB-BQFCYCMXSA-N 0 0 414.593 2.062 50 0 HEAARN CCOC(=O)c1cnc(N2CCN(C(=O)c3ccc(OC(C)C)nc3)CC2)s1 ZINC000078934442 569421746 /nfs/dbraw/zinc/42/17/46/569421746.db2.gz CKSIWIMXBIWCMK-UHFFFAOYSA-N 0 0 404.492 2.464 50 0 HEAARN COC(=O)CN(CCC(F)(F)F)C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3 ZINC000079056850 569425905 /nfs/dbraw/zinc/42/59/05/569425905.db2.gz IHVWFTXHKJJWOT-UHFFFAOYSA-N 0 0 417.409 2.280 50 0 HEAARN C[C@H](CC[S@](C)=O)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1 ZINC000079095865 569427196 /nfs/dbraw/zinc/42/71/96/569427196.db2.gz JXYUCMJNUZJJAV-DLUDVSRJSA-N 0 0 401.554 2.140 50 0 HEAARN C[C@H](O)c1cn(CC(=O)OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)nn1 ZINC000079111784 569428233 /nfs/dbraw/zinc/42/82/33/569428233.db2.gz LTTPTUIHDFRSDO-AWEZNQCLSA-N 0 0 408.414 2.010 50 0 HEAARN Cc1ccc([C@@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)N2CCOCC2)cc1 ZINC000019795885 569430244 /nfs/dbraw/zinc/43/02/44/569430244.db2.gz IDRYEWIVPWLRQW-OAQYLSRUSA-N 0 0 421.497 2.171 50 0 HEAARN CC(C)(C)OC(=O)NC1CCN(C(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)CC1 ZINC000079473561 569431355 /nfs/dbraw/zinc/43/13/55/569431355.db2.gz MQBKOSFUFSGIJN-MRXNPFEDSA-N 0 0 416.478 2.292 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)CNC(=O)N2CCN(Cc3ccccc3)CC2)c1 ZINC000079483107 569431940 /nfs/dbraw/zinc/43/19/40/569431940.db2.gz PSBLWVSUKQBIDA-UHFFFAOYSA-N 0 0 409.490 2.111 50 0 HEAARN Cc1cc(C)nc(N2CCC(C(=O)NCCS(=O)(=O)c3ccc(F)cc3)CC2)n1 ZINC000079485900 569432141 /nfs/dbraw/zinc/43/21/41/569432141.db2.gz SXDWWUQKTQGYHY-UHFFFAOYSA-N 0 0 420.510 2.039 50 0 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O=C(Nc1ccc(N2CCNC(=O)C2)cc1)c1cccc(I)c1 ZINC000032912869 527228598 /nfs/dbraw/zinc/22/85/98/527228598.db2.gz PKWRVVSVBIUDHP-UHFFFAOYSA-N 0 0 421.238 2.480 50 0 HEAARN O=C(Cc1cccs1)Nc1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)co1 ZINC000077196551 527304103 /nfs/dbraw/zinc/30/41/03/527304103.db2.gz BPRJGMAXOZYGNU-UHFFFAOYSA-N 0 0 414.443 2.109 50 0 HEAARN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccco4)C3=O)o2)cc1 ZINC000077117197 527305646 /nfs/dbraw/zinc/30/56/46/527305646.db2.gz RMHOZRAXXHEQGO-MHWRWJLKSA-N 0 0 413.411 2.280 50 0 HEAARN NS(=O)(=O)c1ccc(CCNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1 ZINC000032196820 527311010 /nfs/dbraw/zinc/31/10/10/527311010.db2.gz MDKJYOUPAPWGPW-UHFFFAOYSA-N 0 0 424.906 2.050 50 0 HEAARN O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@H]2C[C@@H]2c2cccs2)CC1 ZINC000040566501 527354634 /nfs/dbraw/zinc/35/46/34/527354634.db2.gz NZVNTGRLIMPOCI-GJZGRUSLSA-N 0 0 411.483 2.131 50 0 HEAARN O=C(Cn1c2ccccc2nc1C(F)(F)F)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000032841660 527360799 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410.478 2.221 50 0 HEAARN CCOc1ccc2nc(N3CCC(C(=O)N4CCC[C@H]4C(N)=O)CC3)nc(C)c2c1 ZINC000012191359 535442379 /nfs/dbraw/zinc/44/23/79/535442379.db2.gz IRSMHWOOAKLHLB-IBGZPJMESA-N 0 0 411.506 2.030 50 0 HEAARN CCOC(=O)N1CCC(NC(=O)CCC(=O)N2C[C@H](C)Oc3ccccc32)CC1 ZINC000002960613 535769192 /nfs/dbraw/zinc/76/91/92/535769192.db2.gz PZYQXHMRABYJLM-HNNXBMFYSA-N 0 0 403.479 2.318 50 0 HEAARN COC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C)CC(=O)N1CCN(c2ccccc2)CC1 ZINC000009601519 536655085 /nfs/dbraw/zinc/65/50/85/536655085.db2.gz LMQWGZFYBIDBLC-QUCCMNQESA-N 0 0 417.550 2.455 50 0 HEAARN COCCNC(=O)c1ccccc1NC(=O)CCN1c2ccccc2O[C@H](C)C1=O ZINC000027455586 536891725 /nfs/dbraw/zinc/89/17/25/536891725.db2.gz KUXJFOFGFBBHSZ-OAHLLOKOSA-N 0 0 411.458 2.206 50 0 HEAARN COc1cccc(-n2nnc3c2ncnc3N2CCN(C(=O)C3CCCCC3)CC2)c1 ZINC000010256426 537073066 /nfs/dbraw/zinc/07/30/66/537073066.db2.gz LNGOPMOTQVLCLP-UHFFFAOYSA-N 0 0 421.505 2.448 50 0 HEAARN COc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccccn3)cc2)c1 ZINC000000630864 557026500 /nfs/dbraw/zinc/02/65/00/557026500.db2.gz NIHSPZBLFJCBBJ-UHFFFAOYSA-N 0 0 411.483 2.499 50 0 HEAARN Cn1c2ncn(CCOC3c4ccccc4CCc4ccccc43)c2c(=O)n(C)c1=O ZINC000000664888 557045000 /nfs/dbraw/zinc/04/50/00/557045000.db2.gz OYSOBTYBPJGFIZ-UHFFFAOYSA-N 0 0 416.481 2.339 50 0 HEAARN COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC ZINC000000670020 557048038 /nfs/dbraw/zinc/04/80/38/557048038.db2.gz WBONAHVIUFZZKH-UHFFFAOYSA-N 0 0 412.895 2.440 50 0 HEAARN Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1 ZINC000000677148 557053526 /nfs/dbraw/zinc/05/35/26/557053526.db2.gz ILNYPESQVGRMKA-UHFFFAOYSA-N 0 0 404.488 2.342 50 0 HEAARN COC(=O)C1=C(C)OC(N)=C(C(=O)OCc2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000000705966 557063688 /nfs/dbraw/zinc/06/36/88/557063688.db2.gz WQNWNWNMGCDHHN-HSZRJFAPSA-N 0 0 420.421 2.267 50 0 biogenic HEAARN CCCC1=C(C(=O)OCC)[C@]2(c3ccccc3NC2=O)C(C(=O)OCC)=C(N)O1 ZINC000000706080 557063703 /nfs/dbraw/zinc/06/37/03/557063703.db2.gz YNBZGQRVCINZSP-OAQYLSRUSA-N 0 0 400.431 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557107887 /nfs/dbraw/zinc/10/78/87/557107887.db2.gz QZQSDPLMWNIQOZ-SFHVURJKSA-N 0 0 404.488 2.186 50 0 HEAARN COc1ccccc1[C@H](c1sc2nc(C)nn2c1[O-])[NH+]1CCC(C(N)=O)CC1 ZINC000022627585 557113611 /nfs/dbraw/zinc/11/36/11/557113611.db2.gz TUCYVFYGJLJDJH-OAHLLOKOSA-N 0 0 401.492 2.100 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000000900055 557114205 /nfs/dbraw/zinc/11/42/05/557114205.db2.gz INHULIMALPKFTB-UHFFFAOYSA-N 0 0 421.906 2.445 50 0 HEAARN COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(Cl)c1Cl ZINC000000951754 557124629 /nfs/dbraw/zinc/12/46/29/557124629.db2.gz UHHHUCLNDIDSSU-GFCCVEGCSA-N 0 0 410.257 2.395 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3)CC2)cc1OC ZINC000001052137 557160386 /nfs/dbraw/zinc/16/03/86/557160386.db2.gz VKYHAFMCZXAEKT-UHFFFAOYSA-N 0 0 405.476 2.242 50 0 HEAARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000001055230 557161267 /nfs/dbraw/zinc/16/12/67/557161267.db2.gz GGKPVNOUDNNPDD-UHFFFAOYSA-N 0 0 401.847 2.160 50 0 HEAARN COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc2c(c1)OCO2 ZINC000001111707 557184036 /nfs/dbraw/zinc/18/40/36/557184036.db2.gz TZZDTWNOFOIPPS-SFHVURJKSA-N 0 0 406.402 2.338 50 0 HEAARN Cc1cc(=O)oc2cc(NC(=S)N3CCN(C(=O)[C@H]4CCCO4)CC3)ccc12 ZINC000001119144 557189617 /nfs/dbraw/zinc/18/96/17/557189617.db2.gz SKKLSOOUUMEHCH-MRXNPFEDSA-N 0 0 401.488 2.121 50 0 HEAARN COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(C)(=O)=O)c(OC)c1 ZINC000001119674 557189794 /nfs/dbraw/zinc/18/97/94/557189794.db2.gz BGSJLPRHYYOMGU-UHFFFAOYSA-N 0 0 421.475 2.067 50 0 HEAARN COC(=O)c1ccc(CNC(=O)CSc2nnc(C)n2Cc2ccccc2)o1 ZINC000001160052 557217613 /nfs/dbraw/zinc/21/76/13/557217613.db2.gz HKHLJLGCMPEWDM-UHFFFAOYSA-N 0 0 400.460 2.423 50 0 HEAARN C[C@@H](CNC(=O)/C=C/c1ccc2c(c1)OCO2)NC(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000002086664 557311732 /nfs/dbraw/zinc/31/17/32/557311732.db2.gz DLAHVXNNXYACGF-BGVUGKTGSA-N 0 0 422.437 2.492 50 0 HEAARN CS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)Cc3ccccc3)sc2c1 ZINC000002191249 557325374 /nfs/dbraw/zinc/32/53/74/557325374.db2.gz FTGYSMKHSQPNDF-UHFFFAOYSA-N 0 0 424.525 2.253 50 0 HEAARN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n2N)cc1 ZINC000002388616 557343216 /nfs/dbraw/zinc/34/32/16/557343216.db2.gz BVWGILPACDNWSG-UHFFFAOYSA-N 0 0 415.475 2.416 50 0 HEAARN Cc1ccc(CN2CCN(C[C@@H](C)C(=O)NCc3ccccc3C)C(=O)C2=O)cc1 ZINC000046158879 557346644 /nfs/dbraw/zinc/34/66/44/557346644.db2.gz DNXUVCSPXSBCDL-LJQANCHMSA-N 0 0 407.514 2.427 50 0 HEAARN C[C@@H]1Cc2ccccc2N1C(=O)CCNS(=O)(=O)c1cccc2nsnc21 ZINC000002457768 557349986 /nfs/dbraw/zinc/34/99/86/557349986.db2.gz KDBHVTMXAAGEHM-GFCCVEGCSA-N 0 0 402.501 2.338 50 0 HEAARN O=C(CCN1C(=O)c2ccccc2C1=O)O[C@H]1CSC[C@@H]1NC(=O)c1ccccc1 ZINC000002601190 557359554 /nfs/dbraw/zinc/35/95/54/557359554.db2.gz BZSLCHGJWXNMDJ-ROUUACIJSA-N 0 0 424.478 2.130 50 0 HEAARN CCOC(=O)[C@H](C)n1cnc2c1c(=O)n(Cc1ccco1)c(=O)n2-c1ccccc1 ZINC000034693420 557374794 /nfs/dbraw/zinc/37/47/94/557374794.db2.gz MMISUYBFEIXVPA-AWEZNQCLSA-N 0 0 408.414 2.114 50 0 HEAARN CCc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 ZINC000002818413 557395475 /nfs/dbraw/zinc/39/54/75/557395475.db2.gz OBGNSMWKDSHHQO-UHFFFAOYSA-N 0 0 420.531 2.391 50 0 HEAARN COc1cccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)c1 ZINC000002869191 557414157 /nfs/dbraw/zinc/41/41/57/557414157.db2.gz OJEPIKXXHZJVQP-LJQANCHMSA-N 0 0 421.375 2.478 50 0 biogenic HEAARN CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(F)c(Cl)c1 ZINC000002879049 557418618 /nfs/dbraw/zinc/41/86/18/557418618.db2.gz LXDCKOMBNNTSRO-UHFFFAOYSA-N 0 0 414.842 2.290 50 0 HEAARN CC[C@@H](Sc1nc(=O)cc(N)n1-c1ccccc1)C(=O)Nc1nnc(C)s1 ZINC000002990792 557437699 /nfs/dbraw/zinc/43/76/99/557437699.db2.gz BYHUONHEDNSCOX-GFCCVEGCSA-N 0 0 402.505 2.484 50 0 HEAARN COc1ccc(CCNC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1OC ZINC000002994823 557438399 /nfs/dbraw/zinc/43/83/99/557438399.db2.gz OWTNFTHJJQOUHM-UHFFFAOYSA-N 0 0 420.531 2.446 50 0 HEAARN COCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000002998936 557439330 /nfs/dbraw/zinc/43/93/30/557439330.db2.gz OCPQFXPJNJNENA-UHFFFAOYSA-N 0 0 419.341 2.003 50 0 HEAARN CC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)C(C)C)CC2)CC1 ZINC000034724258 557442195 /nfs/dbraw/zinc/44/21/95/557442195.db2.gz HVLZFONGMCFXPW-UHFFFAOYSA-N 0 0 400.523 2.056 50 0 HEAARN Cc1ccccc1N1CCN(C(=O)c2n[nH]c3c2CN(C(=O)C2CCC2)CC3)CC1 ZINC000034809713 557463574 /nfs/dbraw/zinc/46/35/74/557463574.db2.gz WCSCIAZPNHEVHL-UHFFFAOYSA-N 0 0 407.518 2.365 50 0 HEAARN Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1 ZINC000034857582 557477902 /nfs/dbraw/zinc/47/79/02/557477902.db2.gz BFESKWVMWCLYJD-UHFFFAOYSA-N 0 0 409.458 2.218 50 0 HEAARN O=C(c1ccc2c(c1)OCC(=O)N2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000022644468 557491300 /nfs/dbraw/zinc/49/13/00/557491300.db2.gz FPRWPDMBDUKALZ-UHFFFAOYSA-N 0 0 406.364 2.394 50 0 HEAARN O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCCO ZINC000003623022 557494970 /nfs/dbraw/zinc/49/49/70/557494970.db2.gz ADJIGSOTIBSBKN-UHFFFAOYSA-N 0 0 414.886 2.169 50 0 HEAARN COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC ZINC000003659401 557497084 /nfs/dbraw/zinc/49/70/84/557497084.db2.gz KJTKUNSSGIODCY-CXUHLZMHSA-N 0 0 414.389 2.479 50 0 HEAARN COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC ZINC000004098920 557513298 /nfs/dbraw/zinc/51/32/98/557513298.db2.gz YJGVMLPVUAXIQN-AQWZQNETSA-N 0 0 414.410 2.409 50 0 endogenous,in-man HEAARN COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000004223220 557530102 /nfs/dbraw/zinc/53/01/02/557530102.db2.gz LQEXCCAZRABJNV-CYBMUJFWSA-N 0 0 401.282 2.432 50 0 HEAARN O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000004385423 557550008 /nfs/dbraw/zinc/55/00/08/557550008.db2.gz VPDLHOKRFRCJKM-MRXNPFEDSA-N 0 0 413.499 2.463 50 0 HEAARN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)c1ccccc1 ZINC000004555504 557567460 /nfs/dbraw/zinc/56/74/60/557567460.db2.gz FVABHHPUNZRNFN-AWEZNQCLSA-N 0 0 400.818 2.259 50 0 HEAARN CCOc1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)N4CCCCC4)CC3)C2=O)cc1 ZINC000004698502 557582853 /nfs/dbraw/zinc/58/28/53/557582853.db2.gz IVFKVUYLWIZTTG-HXUWFJFHSA-N 0 0 413.518 2.442 50 0 HEAARN COC(=O)CN1C(=O)N/C(=C/c2cccn2-c2cccc(Br)c2)C1=O ZINC000004748620 557592322 /nfs/dbraw/zinc/59/23/22/557592322.db2.gz RJNKRWIMNOPGAJ-NTEUORMPSA-N 0 0 404.220 2.306 50 0 HEAARN Cc1cc2c(cc1S(=O)(=O)NCCOc1ccccc1Cl)n(C)c(=O)n2C ZINC000004751785 557593059 /nfs/dbraw/zinc/59/30/59/557593059.db2.gz WXEOFEJJYZHCRY-UHFFFAOYSA-N 0 0 409.895 2.196 50 0 HEAARN Cc1ccc(Cn2c3c(nc2N2CCc4ccccc4C2)n(C)c(=O)n(C)c3=O)cc1 ZINC000004818600 557601688 /nfs/dbraw/zinc/60/16/88/557601688.db2.gz MJYSBHSHRZMEOC-UHFFFAOYSA-N 0 0 415.497 2.353 50 0 HEAARN COc1ccc(CCNC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 ZINC000005051240 557630486 /nfs/dbraw/zinc/63/04/86/557630486.db2.gz HAGYKOUNKCMKFN-UHFFFAOYSA-N 0 0 410.923 2.469 50 0 biogenic HEAARN C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)Cc1noc(C(C)(C)C)n1 ZINC000046172021 557638537 /nfs/dbraw/zinc/63/85/37/557638537.db2.gz XWOXXTMVYNAMTA-LLVKDONJSA-N 0 0 409.464 2.080 50 0 HEAARN CC[C@H](OC(=O)c1sccc1S(=O)(=O)NC1CC1)C(=O)Nc1cc(C)on1 ZINC000010568476 557681960 /nfs/dbraw/zinc/68/19/60/557681960.db2.gz BULJSVGFLLLPGS-NSHDSACASA-N 0 0 413.477 2.059 50 0 HEAARN CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)c(OC)c2)CC1 ZINC000006703877 557716303 /nfs/dbraw/zinc/71/63/03/557716303.db2.gz KCOUSHMYPZRTMJ-UHFFFAOYSA-N 0 0 406.298 2.422 50 0 HEAARN COc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000006741475 557718437 /nfs/dbraw/zinc/71/84/37/557718437.db2.gz PMNHVOHFOGBVJE-UHFFFAOYSA-N 0 0 405.476 2.242 50 0 HEAARN Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)NCc4cccnc4)CC3)CC2=O)cc1 ZINC000007452035 557741822 /nfs/dbraw/zinc/74/18/22/557741822.db2.gz CVXKUNHMGKZDRF-HXUWFJFHSA-N 0 0 420.513 2.298 50 0 HEAARN O=C(CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1)NC1CC1 ZINC000002733617 557755027 /nfs/dbraw/zinc/75/50/27/557755027.db2.gz HGOZVVHCXAGQSL-UHFFFAOYSA-N 0 0 403.895 2.317 50 0 HEAARN Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000002782219 557758582 /nfs/dbraw/zinc/75/85/82/557758582.db2.gz UKGUAGDEAGOVMN-UHFFFAOYSA-N 0 0 404.776 2.441 50 0 HEAARN COC(=O)c1sc(NC(=O)CSc2nnc3ccccn32)c(C(=O)OC)c1C ZINC000002886886 557768106 /nfs/dbraw/zinc/76/81/06/557768106.db2.gz YQMSORTZSFMSAJ-UHFFFAOYSA-N 0 0 420.472 2.403 50 0 HEAARN Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c1C ZINC000008038277 557770918 /nfs/dbraw/zinc/77/09/18/557770918.db2.gz VYPVWUCWWMKXHQ-KRWDZBQOSA-N 0 0 423.469 2.287 50 0 HEAARN Cc1ccccc1N1C[C@H](C(=O)Nc2ccccc2C(=O)N2CCOCC2)CC1=O ZINC000008217293 557776360 /nfs/dbraw/zinc/77/63/60/557776360.db2.gz JPNOYVHPQVWCAQ-QGZVFWFLSA-N 0 0 407.470 2.459 50 0 HEAARN Cc1coc2cc3oc(=O)c(CC(=O)N(C)[C@H]4CCS(=O)(=O)C4)c(C)c3cc12 ZINC000008764287 557806181 /nfs/dbraw/zinc/80/61/81/557806181.db2.gz IXYKILWODSNTPA-ZDUSSCGKSA-N 0 0 403.456 2.344 50 0 biogenic HEAARN CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 ZINC000008846988 557811902 /nfs/dbraw/zinc/81/19/02/557811902.db2.gz NUHCFVJDCDKKST-SFHVURJKSA-N 0 0 424.453 2.394 50 0 HEAARN Cc1ccccc1-n1ncc2c1c(=O)n(CC(=O)N1C[C@H](C)O[C@@H](C)C1)nc2C1CC1 ZINC000022768138 557813970 /nfs/dbraw/zinc/81/39/70/557813970.db2.gz AMAGVWAQEQUVEW-HOTGVXAUSA-N 0 0 421.501 2.404 50 0 HEAARN Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C ZINC000009295431 557835060 /nfs/dbraw/zinc/83/50/60/557835060.db2.gz QFBORVOXXMLFLA-UHFFFAOYSA-N 0 0 423.502 2.200 50 0 HEAARN Cc1cccc(NC(=O)[C@H]2C=C([O-])NC(N3CCN(c4ccccc4F)CC3)=[NH+]2)c1 ZINC000009426350 557842673 /nfs/dbraw/zinc/84/26/73/557842673.db2.gz WSGKQDIMMBHNMB-GOSISDBHSA-N 0 0 409.465 2.139 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccccc1 ZINC000009580659 557846206 /nfs/dbraw/zinc/84/62/06/557846206.db2.gz JNZVPHZBBZLDFH-UHFFFAOYSA-N 0 0 422.528 2.447 50 0 HEAARN CCc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(OC)cc3OC)c2N)cc1 ZINC000009677914 557848281 /nfs/dbraw/zinc/84/82/81/557848281.db2.gz NEKYMJRCFOEILZ-UHFFFAOYSA-N 0 0 424.461 2.331 50 0 HEAARN O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000010060209 557854695 /nfs/dbraw/zinc/85/46/95/557854695.db2.gz RWGKKVQEKBPIJX-UHFFFAOYSA-N 0 0 422.528 2.274 50 0 HEAARN Cc1c(C(=O)NCCCOC(C)C)sc2ncnc(NCCN3CCOCC3)c12 ZINC000019744517 558264964 /nfs/dbraw/zinc/26/49/64/558264964.db2.gz VHVUIBYCAQQPNR-UHFFFAOYSA-N 0 0 421.567 2.289 50 0 HEAARN COCCNC(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000011788090 558276685 /nfs/dbraw/zinc/27/66/85/558276685.db2.gz ZSFCPMOEZQYJID-UHFFFAOYSA-N 0 0 407.430 2.312 50 0 HEAARN O=C(CC1CCCC1)NCCc1nnc(SC[C@@H](O)CO)n1-c1ccc(F)cc1 ZINC000011791385 558277488 /nfs/dbraw/zinc/27/74/88/558277488.db2.gz BVRQEJYWRXICIM-KRWDZBQOSA-N 0 0 422.526 2.091 50 0 HEAARN CCCc1cc(CN(C)C(=O)C[C@H]2C(=O)NCCN2CCCc2ccccc2)[nH]n1 ZINC000011819865 558282996 /nfs/dbraw/zinc/28/29/96/558282996.db2.gz NZUIQMZZPMQVRN-NRFANRHFSA-N 0 0 411.550 2.144 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N1CCc2ccc(NC(=O)[C@@H]3CCCO3)cc2C1 ZINC000011840103 558286507 /nfs/dbraw/zinc/28/65/07/558286507.db2.gz HDPUGKPOTAZASX-KRWDZBQOSA-N 0 0 405.476 2.156 50 0 HEAARN O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(Cl)cc1 ZINC000019819805 558290085 /nfs/dbraw/zinc/29/00/85/558290085.db2.gz GNCYBMPDKSSLQW-QGZVFWFLSA-N 0 0 424.906 2.421 50 0 HEAARN COC(=O)[C@H](CC(C)C)NC(=O)CCc1nnc(CCc2ccccc2OC)o1 ZINC000011874887 558292445 /nfs/dbraw/zinc/29/24/45/558292445.db2.gz NBLLYHGQYGXPCM-INIZCTEOSA-N 0 0 403.479 2.500 50 0 HEAARN COc1ccc(-c2noc(CN(C[C@@H]3CCC(=O)N3)C(C)C)n2)c(OC)c1OC ZINC000011878232 558292448 /nfs/dbraw/zinc/29/24/48/558292448.db2.gz VBFPMQIONRHHBJ-ZDUSSCGKSA-N 0 0 404.467 2.251 50 0 HEAARN CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(Cl)ccc1O ZINC000019851927 558295882 /nfs/dbraw/zinc/29/58/82/558295882.db2.gz DKNGKHOOAKNVQR-UHFFFAOYSA-N 0 0 411.915 2.220 50 0 HEAARN COC(=O)c1ccsc1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019875154 558300056 /nfs/dbraw/zinc/30/00/56/558300056.db2.gz IRTSFJOLRYDQJI-UHFFFAOYSA-N 0 0 417.487 2.020 50 0 HEAARN CCc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000019897191 558303712 /nfs/dbraw/zinc/30/37/12/558303712.db2.gz ZPJAWTCZTBIOLX-UHFFFAOYSA-N 0 0 401.532 2.218 50 0 HEAARN S=C1NCN(Cc2ccccc2)CN1N1CN(Cc2ccccc2)CNC1=S ZINC000019899450 558304749 /nfs/dbraw/zinc/30/47/49/558304749.db2.gz SLZQVNZWJJOMKJ-UHFFFAOYSA-N 0 0 412.588 2.116 50 0 HEAARN CCOC(=O)c1sc(NC(=O)CN2C[C@H](C)O[C@@H](C)C2)c(C(=O)OCC)c1C ZINC000019901528 558305136 /nfs/dbraw/zinc/30/51/36/558305136.db2.gz DZGSZGHIIGWSGK-RYUDHWBXSA-N 0 0 412.508 2.458 50 0 HEAARN Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC1CCCCCC1 ZINC000011997712 558307264 /nfs/dbraw/zinc/30/72/64/558307264.db2.gz ZFZAONWIDKVHRU-UHFFFAOYSA-N 0 0 400.522 2.063 50 0 HEAARN COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCCCCC3)N(Cc3cccs3)C2)nn1 ZINC000012041141 558312821 /nfs/dbraw/zinc/31/28/21/558312821.db2.gz BQWLISYSJHNCAD-QAPCUYQASA-N 0 0 417.535 2.344 50 0 HEAARN COCC[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccc(OC)cc2)CC(=O)N(C)C1=O ZINC000012055548 558315624 /nfs/dbraw/zinc/31/56/24/558315624.db2.gz OEKDREYDZRSRNS-HTAPYJJXSA-N 0 0 402.491 2.129 50 0 HEAARN COc1cc(OC)cc(N2C(=O)C[C@@H](N3CCN(Cc4ccccc4)CC3)C2=O)c1 ZINC000019972537 558316298 /nfs/dbraw/zinc/31/62/98/558316298.db2.gz ZQHJSUYMPGIMDS-OAQYLSRUSA-N 0 0 409.486 2.154 50 0 HEAARN COc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)c3cccc(C)n3)C2)cc1 ZINC000012075770 558319624 /nfs/dbraw/zinc/31/96/24/558319624.db2.gz TUUKWUZSQMBIGV-MRXNPFEDSA-N 0 0 403.504 2.229 50 0 HEAARN COc1ccc(C(C)(C)NC(=O)[C@@H]2CCC(=O)N(CCCN3CCCC3=O)C2)cc1 ZINC000012076120 558319957 /nfs/dbraw/zinc/31/99/57/558319957.db2.gz AIMLKEIQABINJS-QGZVFWFLSA-N 0 0 415.534 2.298 50 0 HEAARN Cc1ccn(CC(=O)NC[C@@H]2CCC3(CCN(C(=O)Cc4ccccc4)CC3)O2)n1 ZINC000012098916 558325575 /nfs/dbraw/zinc/32/55/75/558325575.db2.gz JYHIUZVKLSGVQI-FQEVSTJZSA-N 0 0 410.518 2.091 50 0 HEAARN CC(C)Cc1cc(C(=O)N2CCc3nnc(CNC(=O)c4ccccc4)n3CC2)no1 ZINC000012184750 558344459 /nfs/dbraw/zinc/34/44/59/558344459.db2.gz DJCSQVHDWYPMLS-UHFFFAOYSA-N 0 0 422.489 2.093 50 0 HEAARN Cc1ccc(OCc2cc(C(=O)N3CCC[C@H](CN4CCOCC4)C3)no2)cn1 ZINC000020211374 558347502 /nfs/dbraw/zinc/34/75/02/558347502.db2.gz GCFYEWYUHUKQMD-QGZVFWFLSA-N 0 0 400.479 2.141 50 0 HEAARN COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N(C)C3CCCCC3)=C2)c1 ZINC000020219947 558348588 /nfs/dbraw/zinc/34/85/88/558348588.db2.gz SIOWQPWNQJMRQY-UHFFFAOYSA-N 0 0 421.519 2.358 50 0 HEAARN O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccs1 ZINC000010680074 558349152 /nfs/dbraw/zinc/34/91/52/558349152.db2.gz ZLCYMEUZECDMLI-UHFFFAOYSA-N 0 0 422.500 2.158 50 0 HEAARN O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccnc2)N1CCN1CCOCC1 ZINC000020308154 558354751 /nfs/dbraw/zinc/35/47/51/558354751.db2.gz QFGNPMQOEIKHGV-LJQANCHMSA-N 0 0 409.417 2.205 50 0 HEAARN COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccnc2)N(CCN2CCOCC2)C1=O ZINC000020308411 558354787 /nfs/dbraw/zinc/35/47/87/558354787.db2.gz XQZXWYHXKJTGSW-HXUWFJFHSA-N 0 0 421.453 2.074 50 0 HEAARN CN(C(=O)c1coc(CN2CCN(C/C=C/c3ccccc3)CC2)n1)[C@@H]1CCOC1 ZINC000020452880 558367119 /nfs/dbraw/zinc/36/71/19/558367119.db2.gz MMDKLXNWCDWNSR-MUPIXQSSSA-N 0 0 410.518 2.367 50 0 HEAARN COCC1CCN(Cc2cnc(S(=O)(=O)C[C@@H]3CCCO3)n2CC(C)C)CC1 ZINC000012302124 558371847 /nfs/dbraw/zinc/37/18/47/558371847.db2.gz SPFGTKYZHQNVJK-IBGZPJMESA-N 0 0 413.584 2.350 50 0 HEAARN O=C([C@@H]1CCC(=O)N(CCc2ccccn2)C1)N1CCC(CCn2cccn2)CC1 ZINC000012315589 558378887 /nfs/dbraw/zinc/37/88/87/558378887.db2.gz GAUUIZKZKBYXSP-HXUWFJFHSA-N 0 0 409.534 2.388 50 0 HEAARN O=C([C@H]1CCCO1)N1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000020494276 558379696 /nfs/dbraw/zinc/37/96/96/558379696.db2.gz ZVZIXJKLOBWJPD-QGZVFWFLSA-N 0 0 401.488 2.362 50 0 HEAARN O=C(NCCCc1ccc(F)cc1)[C@H]1CCC(=O)N(CCCN2CCCC2=O)C1 ZINC000012373611 558390777 /nfs/dbraw/zinc/39/07/77/558390777.db2.gz KOAKCYQYLCXGQE-SFHVURJKSA-N 0 0 403.498 2.126 50 0 HEAARN CC1CCN(Cc2nnnn2CCCC(=O)NC[C@H]2OCCc3ccccc32)CC1 ZINC000012373674 558390790 /nfs/dbraw/zinc/39/07/90/558390790.db2.gz GNXNBEPNFFXOFC-HXUWFJFHSA-N 0 0 412.538 2.115 50 0 HEAARN Cc1nc(-c2ccccc2)nc2sc3c(nnn(CCN4CCOCC4)c3=O)c21 ZINC000020648405 558397421 /nfs/dbraw/zinc/39/74/21/558397421.db2.gz GXGWIVUQBFRZEV-UHFFFAOYSA-N 0 0 408.487 2.104 50 0 HEAARN COc1cccc2cc(-c3ccc(OCC(=O)N4CCN(C=O)CC4)cc3)c(=O)oc21 ZINC000012407597 558398467 /nfs/dbraw/zinc/39/84/67/558398467.db2.gz FJJZRHBYNIUGLS-UHFFFAOYSA-N 0 0 422.437 2.148 50 0 HEAARN COc1cc(CN(C)S(=O)(=O)c2ccc3sc(=O)[nH]c3c2)cc(OC)c1OC ZINC000012414093 558401921 /nfs/dbraw/zinc/40/19/21/558401921.db2.gz LEIIGIXNBLDVCQ-UHFFFAOYSA-N 0 0 424.500 2.436 50 0 HEAARN COc1ccccc1N1C[C@H](C(=O)NCCNC(=O)c2ccccc2Cl)CC1=O ZINC000020724365 558404092 /nfs/dbraw/zinc/40/40/92/558404092.db2.gz VHTKDTWZBYPWAC-CQSZACIVSA-N 0 0 415.877 2.248 50 0 HEAARN COC(=O)[C@H](C)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1 ZINC000020726543 558404939 /nfs/dbraw/zinc/40/49/39/558404939.db2.gz CSFUYVCAZQIMHW-ZUZCIYMTSA-N 0 0 407.268 2.391 50 0 HEAARN CCCn1c(=O)c2c3c(sc2nc1N1CCN(C(=O)COC)CC1)CCCC3 ZINC000020730221 558406074 /nfs/dbraw/zinc/40/60/74/558406074.db2.gz IARVPVKDDHWZRS-UHFFFAOYSA-N 0 0 404.536 2.042 50 0 HEAARN O=C(NCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)c1ccc2[nH]ccc2c1 ZINC000020736578 558407960 /nfs/dbraw/zinc/40/79/60/558407960.db2.gz FLDRDPBWCZUHFX-INIZCTEOSA-N 0 0 408.433 2.206 50 0 HEAARN CN(Cc1ccc2ncccc2c1)C(=O)[C@@H]1CCC(=O)N(CCCN2CCCC2=O)C1 ZINC000012434583 558408318 /nfs/dbraw/zinc/40/83/18/558408318.db2.gz ITEILAOFWQVZJR-HXUWFJFHSA-N 0 0 422.529 2.444 50 0 HEAARN COc1cc2ncn(CC(=O)NCCc3c[nH]c4ccccc34)c(=O)c2cc1OC ZINC000020761749 558411431 /nfs/dbraw/zinc/41/14/31/558411431.db2.gz USWKZULMEDYZBA-UHFFFAOYSA-N 0 0 406.442 2.254 50 0 biogenic HEAARN CC(C)(CNC(=O)c1cn(Cc2ccccc2C(F)(F)F)nn1)N1CCOCC1 ZINC000020783231 558413146 /nfs/dbraw/zinc/41/31/46/558413146.db2.gz YTXWFJZOODYPIU-UHFFFAOYSA-N 0 0 411.428 2.186 50 0 HEAARN Cc1nc(CCNC(=O)[C@@H]2CCC(=O)N(Cc3ccccn3)C2)nc2c1CCCC2 ZINC000012449138 558415895 /nfs/dbraw/zinc/41/58/95/558415895.db2.gz WXWLIDAJKHFPBS-QGZVFWFLSA-N 0 0 407.518 2.156 50 0 HEAARN Cc1cc(C)cc(N2C(=O)N(CC(=O)N3CCCCCC3)[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000020848513 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ZINC000004370731 558479883 /nfs/dbraw/zinc/47/98/83/558479883.db2.gz MTHBVOIZBQDTEH-UHFFFAOYSA-N 0 0 409.490 2.127 50 0 HEAARN C[C@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)C1 ZINC000004385789 558483146 /nfs/dbraw/zinc/48/31/46/558483146.db2.gz VBMHMEBXXOOSFN-AWEZNQCLSA-N 0 0 415.925 2.367 50 0 HEAARN O=C(C[C@H]1CCS(=O)(=O)C1)Oc1ccc(C(=O)NCCc2ccccc2)cc1 ZINC000004392816 558485595 /nfs/dbraw/zinc/48/55/95/558485595.db2.gz QGMDZOIWEMPIQD-QGZVFWFLSA-N 0 0 401.484 2.389 50 0 HEAARN CCn1ncc(CN2CCN(C(=O)c3c(Br)cnn3CC)CC2)c1C ZINC000022418904 558488645 /nfs/dbraw/zinc/48/86/45/558488645.db2.gz BFPHVYFOXSCWDI-UHFFFAOYSA-N 0 0 409.332 2.148 50 0 HEAARN CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)Cn1cnc2ccc(F)cc2c1=O ZINC000012972918 558489779 /nfs/dbraw/zinc/48/97/79/558489779.db2.gz WEYLTLYLFAOOPS-UHFFFAOYSA-N 0 0 412.421 2.031 50 0 HEAARN CCOc1cc2c(cc1CNC(=O)c1ccc(S(=O)(=O)NC)cc1)O[C@H](C)C2 ZINC000012977253 558492001 /nfs/dbraw/zinc/49/20/01/558492001.db2.gz GKJPBWBIWYLPTJ-CYBMUJFWSA-N 0 0 404.488 2.247 50 0 HEAARN CCOc1ccc(C(=O)NCC(=O)NCCCn2nc(C)cc2C)cc1OCC ZINC000012979810 558493208 /nfs/dbraw/zinc/49/32/08/558493208.db2.gz ZUTMKUVEPCPQQY-UHFFFAOYSA-N 0 0 402.495 2.234 50 0 HEAARN C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O ZINC000012983660 558494366 /nfs/dbraw/zinc/49/43/66/558494366.db2.gz NMCPMDNDILPWSI-LBPRGKRZSA-N 0 0 400.456 2.149 50 0 HEAARN O=C(CCn1ncc(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000012993142 558497259 /nfs/dbraw/zinc/49/72/59/558497259.db2.gz OQNGUFXFJVJYIP-UHFFFAOYSA-N 0 0 418.497 2.066 50 0 HEAARN CN(C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1 ZINC000013002207 558500925 /nfs/dbraw/zinc/50/09/25/558500925.db2.gz SCQJJUVTGLKYJK-UHFFFAOYSA-N 0 0 418.515 2.452 50 0 HEAARN CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCc1ccccc1 ZINC000013040533 558506932 /nfs/dbraw/zinc/50/69/32/558506932.db2.gz JGLICTWUPMTULT-HXUWFJFHSA-N 0 0 418.515 2.467 50 0 HEAARN COCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000013040767 558506984 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C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000013114878 558516109 /nfs/dbraw/zinc/51/61/09/558516109.db2.gz NLCQOAURSFYYCE-JTQLQIEISA-N 0 0 424.422 2.272 50 0 HEAARN CCOC(=O)Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)nn2)s1 ZINC000013119591 558517082 /nfs/dbraw/zinc/51/70/82/558517082.db2.gz SSAQCRJOLQWWBO-UHFFFAOYSA-N 0 0 416.488 2.227 50 0 HEAARN COC(=O)CCNC(=O)c1cc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)ccc1Cl ZINC000013126661 558518554 /nfs/dbraw/zinc/51/85/54/558518554.db2.gz NVMNCELSTSXCOK-BETUJISGSA-N 0 0 416.927 2.300 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(c3)OCO4)c2)C[C@H](C)O1 ZINC000013130034 558519884 /nfs/dbraw/zinc/51/98/84/558519884.db2.gz AURHVOHJKIWTFL-OKILXGFUSA-N 0 0 419.455 2.432 50 0 HEAARN Cc1cc(C)cc(NC(=O)CN2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c1 ZINC000022929904 558523750 /nfs/dbraw/zinc/52/37/50/558523750.db2.gz BDJBUGVYDYXJNG-BGYRXZFFSA-N 0 0 400.567 2.364 50 0 HEAARN C[C@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccccc1Cl ZINC000022931962 558524748 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400.500 2.488 50 0 HEAARN O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)C1)N1CCCC1 ZINC000014880224 558675978 /nfs/dbraw/zinc/67/59/78/558675978.db2.gz RZIKFLCCAKOOFL-IRXDYDNUSA-N 0 0 411.502 2.300 50 0 HEAARN CCOc1ccccc1NC(=O)c1nc(S(C)(=O)=O)ncc1Br ZINC000027743631 558680906 /nfs/dbraw/zinc/68/09/06/558680906.db2.gz AJWQUSFGLVSDBF-UHFFFAOYSA-N 0 0 400.254 2.294 50 0 HEAARN COCc1c(C(=O)N2CCN(C)CC2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000014951590 558681181 /nfs/dbraw/zinc/68/11/81/558681181.db2.gz QJAILLURBLKTEP-UHFFFAOYSA-N 0 0 410.453 2.002 50 0 HEAARN Cc1noc([C@@H](C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000027772220 558682071 /nfs/dbraw/zinc/68/20/71/558682071.db2.gz XUHIDCWSAFEXJL-LLVKDONJSA-N 0 0 404.414 2.464 50 0 HEAARN Cc1noc([C@H](C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000027772225 558682285 /nfs/dbraw/zinc/68/22/85/558682285.db2.gz XUHIDCWSAFEXJL-NSHDSACASA-N 0 0 404.414 2.464 50 0 HEAARN COc1ccc(S[C@@H](C)C(=O)N2CCCC[C@@H]2CCNS(C)(=O)=O)cc1 ZINC000072272902 558692682 /nfs/dbraw/zinc/69/26/82/558692682.db2.gz KPWVMQPVSONWAR-LSDHHAIUSA-N 0 0 400.566 2.496 50 0 HEAARN COc1cccc(CN(C)C(=O)[C@@H](CCC(N)=O)NC(=O)OCc2ccccc2)c1 ZINC000072273038 558693161 /nfs/dbraw/zinc/69/31/61/558693161.db2.gz VQKLSZWBLNBZPT-LJQANCHMSA-N 0 0 413.474 2.214 50 0 HEAARN Cc1cc(CS(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)on1 ZINC000072275106 558701360 /nfs/dbraw/zinc/70/13/60/558701360.db2.gz VNFBTWIFVZPILL-UHFFFAOYSA-N 0 0 416.297 2.454 50 0 HEAARN COc1cc(I)c(Cl)cc1C(=O)NCCN1CCOCC1 ZINC000028835929 558705909 /nfs/dbraw/zinc/70/59/09/558705909.db2.gz URPHXYGUMSNCGQ-UHFFFAOYSA-N 0 0 424.666 2.015 50 0 HEAARN CN(Cc1ccccc1)C(=O)CCC1CCN(C(=O)[C@H]2CCCN(C(N)=O)C2)CC1 ZINC000015064622 558707491 /nfs/dbraw/zinc/70/74/91/558707491.db2.gz YDNZSFRCRVRDJO-FQEVSTJZSA-N 0 0 414.550 2.455 50 0 HEAARN CCOc1cc2c(cc1CNC(=O)c1ccccc1CN1C(=O)CNC1=O)O[C@@H](C)C2 ZINC000029029986 558708730 /nfs/dbraw/zinc/70/87/30/558708730.db2.gz FPSZISXTFDPAGN-AWEZNQCLSA-N 0 0 423.469 2.391 50 0 HEAARN Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CCCCN3C(=O)CCn3cncn3)cc2)n1 ZINC000015065888 558708863 /nfs/dbraw/zinc/70/88/63/558708863.db2.gz OVQJJYHENRNTHZ-HXUWFJFHSA-N 0 0 421.505 2.491 50 0 HEAARN CCCc1sc(C(=O)NCCS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1CC ZINC000029182823 558711312 /nfs/dbraw/zinc/71/13/12/558711312.db2.gz PEDHDKZMQOJBCF-ZIAGYGMSSA-N 0 0 402.582 2.432 50 0 HEAARN CC(C)CNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1 ZINC000004553798 558721036 /nfs/dbraw/zinc/72/10/36/558721036.db2.gz IMZVXYSSZZHFRW-ZDUSSCGKSA-N 0 0 400.547 2.213 50 0 HEAARN COC(=O)c1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCOCC2)s1 ZINC000029901171 558723474 /nfs/dbraw/zinc/72/34/74/558723474.db2.gz PWKOOVXJCPJZDE-MRXNPFEDSA-N 0 0 404.488 2.347 50 0 HEAARN O=C(CN1CCN(C(=O)[C@@H]2CCCO2)CC1)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000029973931 558725140 /nfs/dbraw/zinc/72/51/40/558725140.db2.gz WNGHRPCNAHUMKB-FQEVSTJZSA-N 0 0 423.517 2.011 50 0 HEAARN CC(=O)NCc1ccc(-c2nc(NC(=O)C3=NN(C)C(=O)CC3)sc2C)s1 ZINC000030156585 558727430 /nfs/dbraw/zinc/72/74/30/558727430.db2.gz SRJBZAZZPYGIBS-UHFFFAOYSA-N 0 0 405.505 2.363 50 0 HEAARN CCOC(=O)C1CCN(C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000015301022 558731145 /nfs/dbraw/zinc/73/11/45/558731145.db2.gz REIMXMICWLRHQB-SFHVURJKSA-N 0 0 402.491 2.396 50 0 HEAARN O=S(=O)(c1ccccc1)N1CCN(Cc2nnc(-c3ccc(F)cc3)o2)CC1 ZINC000030569605 558733150 /nfs/dbraw/zinc/73/31/50/558733150.db2.gz YEUFXSKMIZVLRW-UHFFFAOYSA-N 0 0 402.451 2.382 50 0 HEAARN COc1ccc(C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1OC ZINC000004569608 558734233 /nfs/dbraw/zinc/73/42/33/558734233.db2.gz NDXLEUNWJBZBIL-CQSZACIVSA-N 0 0 410.517 2.348 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc3ccccn32)cc1NC(C)=O ZINC000015360188 558735806 /nfs/dbraw/zinc/73/58/06/558735806.db2.gz IAELOTGEOMDUMP-MRXNPFEDSA-N 0 0 415.475 2.222 50 0 HEAARN NC(=O)C1CCN(C(=O)CCCNc2ccc(I)cc2)CC1 ZINC000072293060 558735894 /nfs/dbraw/zinc/73/58/94/558735894.db2.gz CVYPFJRSVIFRKW-UHFFFAOYSA-N 0 0 415.275 2.207 50 0 HEAARN COc1ccc([C@@H](CC(=O)N2CCN(C(=O)c3cccs3)CC2)NC(C)=O)cc1 ZINC000030780351 558738143 /nfs/dbraw/zinc/73/81/43/558738143.db2.gz FFTDJIHQGIUORJ-GOSISDBHSA-N 0 0 415.515 2.309 50 0 HEAARN CCOCCCNC(=O)[C@H](NC(=O)CNC(=O)c1ccccc1)c1ccc(C)cc1 ZINC000004571726 558746144 /nfs/dbraw/zinc/74/61/44/558746144.db2.gz HPLINTXQBFTWOU-OAQYLSRUSA-N 0 0 411.502 2.125 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(F)ccc1F ZINC000015657888 558747769 /nfs/dbraw/zinc/74/77/69/558747769.db2.gz ATYUNCIWQHOWOB-UHFFFAOYSA-N 0 0 412.414 2.247 50 0 HEAARN COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCCC3)=C2)c1 ZINC000015673511 558748801 /nfs/dbraw/zinc/74/88/01/558748801.db2.gz GSKIHSHTJGIUCQ-UHFFFAOYSA-N 0 0 407.492 2.016 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000015769516 558752331 /nfs/dbraw/zinc/75/23/31/558752331.db2.gz BCSQABYZDOFXNI-LYPXWFNGSA-N 0 0 423.469 2.332 50 0 HEAARN Cc1ccccc1Nc1nnc(S[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)s1 ZINC000015809708 558754263 /nfs/dbraw/zinc/75/42/63/558754263.db2.gz AOHVNMKBIIRKDL-NEPJUHHUSA-N 0 0 412.562 2.374 50 0 HEAARN O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cnc2n(c1=O)CCS2 ZINC000015832635 558755617 /nfs/dbraw/zinc/75/56/17/558755617.db2.gz KYSURPGDLYJCMJ-UHFFFAOYSA-N 0 0 415.500 2.048 50 0 HEAARN CCc1ccc(N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 ZINC000072303408 558755752 /nfs/dbraw/zinc/75/57/52/558755752.db2.gz CZSGGROXGFVUPY-GAJHUEQPSA-N 0 0 412.534 2.398 50 0 HEAARN O=S1(=O)C[C@H](NC(=S)Nc2ccccc2)[C@H](NC(=S)Nc2ccccc2)C1 ZINC000015911264 558761726 /nfs/dbraw/zinc/76/17/26/558761726.db2.gz OTOHOYPLPFIQHL-IYBDPMFKSA-N 0 0 420.585 2.125 50 0 HEAARN CCOC(=O)C[C@@H]1COCCN1Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000015961832 558764212 /nfs/dbraw/zinc/76/42/12/558764212.db2.gz VQVZEBAXPRSZOE-MRXNPFEDSA-N 0 0 419.478 2.257 50 0 HEAARN CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1nnc2ccccn21 ZINC000015972746 558764900 /nfs/dbraw/zinc/76/49/00/558764900.db2.gz ZAFWRTHTAMVCNV-CQSZACIVSA-N 0 0 420.516 2.273 50 0 HEAARN COc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc(OC)c1O ZINC000071282102 558765084 /nfs/dbraw/zinc/76/50/84/558765084.db2.gz XLOGHNQLWXJKTD-STQMWFEESA-N 0 0 421.475 2.398 50 0 HEAARN C[C@]1(C2CCN(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)NC(=O)NC1=O ZINC000072306253 558765361 /nfs/dbraw/zinc/76/53/61/558765361.db2.gz VMSHLNWROLGURW-GOSISDBHSA-N 0 0 400.464 2.047 50 0 HEAARN NC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CCC2 ZINC000016004368 558766271 /nfs/dbraw/zinc/76/62/71/558766271.db2.gz JHKLBXBEWHRXLB-UHFFFAOYSA-N 0 0 419.528 2.373 50 0 HEAARN COc1ccc(Br)cc1[C@H]1NC(=O)N(CC(=O)N2CCC[C@@H](C)C2)C1=O ZINC000072307062 558766653 /nfs/dbraw/zinc/76/66/53/558766653.db2.gz QSKXWVUTJURPPU-BDJLRTHQSA-N 0 0 424.295 2.309 50 0 HEAARN CCc1ccc(N2C[C@H](C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1 ZINC000016045774 558770369 /nfs/dbraw/zinc/77/03/69/558770369.db2.gz XYIGISMTGWEKLW-QGZVFWFLSA-N 0 0 424.453 2.190 50 0 HEAARN NC(=O)CCN(C(=O)CN1CCC(=O)Nc2cc(F)ccc21)c1ccc(F)cc1 ZINC000072308955 558771749 /nfs/dbraw/zinc/77/17/49/558771749.db2.gz FGJOBWXTBSGRND-UHFFFAOYSA-N 0 0 402.401 2.022 50 0 HEAARN C[C@H](OC(=O)c1cc(=O)[nH]c2ccccc21)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000016221220 558779183 /nfs/dbraw/zinc/77/91/83/558779183.db2.gz GHLSKFOJUYVTHZ-KRWDZBQOSA-N 0 0 419.481 2.418 50 0 HEAARN C[C@@H](OC(=O)c1cc(=O)[nH]c2ccccc21)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000016221218 558779229 /nfs/dbraw/zinc/77/92/29/558779229.db2.gz GHLSKFOJUYVTHZ-QGZVFWFLSA-N 0 0 419.481 2.418 50 0 HEAARN Cc1cc(N(CC(=O)NCc2cccnc2)S(C)(=O)=O)ccc1Br ZINC000016282127 558783360 /nfs/dbraw/zinc/78/33/60/558783360.db2.gz KUJCARTWPFVDJO-UHFFFAOYSA-N 0 0 412.309 2.235 50 0 HEAARN Nc1ncnc2sc3c(c21)CCN(C(=O)CCCNC(=O)c1ccsc1)C3 ZINC000016304877 558784869 /nfs/dbraw/zinc/78/48/69/558784869.db2.gz NZJUUDMBAVAEPJ-UHFFFAOYSA-N 0 0 401.517 2.430 50 0 HEAARN C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000034857674 558785239 /nfs/dbraw/zinc/78/52/39/558785239.db2.gz AQBVPUYZXMOUCG-SFHVURJKSA-N 0 0 413.543 2.112 50 0 HEAARN CC(C)NC(=O)CN(C)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000034870169 558786147 /nfs/dbraw/zinc/78/61/47/558786147.db2.gz PRSPYNOOPXNFGL-QHCPKHFHSA-N 0 0 408.502 2.090 50 0 HEAARN CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@H](Cc4ccccc4)C3=O)CC2)cc1 ZINC000016347249 558787098 /nfs/dbraw/zinc/78/70/98/558787098.db2.gz VOQQMNRPGKUHRH-OAQYLSRUSA-N 0 0 406.486 2.132 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Nc1ccc2c(c1)CCC2 ZINC000034898195 558787385 /nfs/dbraw/zinc/78/73/85/558787385.db2.gz GRIISBCFXXUCMN-UHFFFAOYSA-N 0 0 417.506 2.259 50 0 HEAARN Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)NC[C@@H]3CCCO3)C2)c(C)c1C(=O)OC(C)C ZINC000035482241 558792837 /nfs/dbraw/zinc/79/28/37/558792837.db2.gz DCEPQNXSQWNQRR-IRXDYDNUSA-N 0 0 419.522 2.344 50 0 HEAARN O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)NCCc1ccccc1 ZINC000035506035 558793028 /nfs/dbraw/zinc/79/30/28/558793028.db2.gz DHYQXQPZMKBOPU-UHFFFAOYSA-N 0 0 416.437 2.251 50 0 HEAARN COc1ccc([C@@H](NC(=O)c2ccc(CS(C)(=O)=O)cc2)c2nccn2C)cc1 ZINC000016474475 558793122 /nfs/dbraw/zinc/79/31/22/558793122.db2.gz BEKFRZQNDAFHHQ-LJQANCHMSA-N 0 0 413.499 2.493 50 0 HEAARN O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)N1CCOCC1 ZINC000016624785 558796958 /nfs/dbraw/zinc/79/69/58/558796958.db2.gz XWJJDEUKCQLSJQ-UHFFFAOYSA-N 0 0 421.346 2.394 50 0 HEAARN COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OCC(N)=O)cc1 ZINC000016741972 558803888 /nfs/dbraw/zinc/80/38/88/558803888.db2.gz DSNIQQJMTVODHX-HXUWFJFHSA-N 0 0 422.437 2.239 50 0 HEAARN COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)C[C@@H]2OC(=O)c3ccccc32)cc1 ZINC000032981964 558804027 /nfs/dbraw/zinc/80/40/27/558804027.db2.gz MTGXHAQCKFMTIH-ACJLOTCBSA-N 0 0 418.471 2.240 50 0 HEAARN CNS(=O)(=O)c1cc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)ccc1OC ZINC000016781075 558806974 /nfs/dbraw/zinc/80/69/74/558806974.db2.gz MWGVDSHEFCVEFQ-UHFFFAOYSA-N 0 0 414.487 2.061 50 0 HEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Oc1ccc(NC(C)=O)cc1 ZINC000032988068 558808094 /nfs/dbraw/zinc/80/80/94/558808094.db2.gz KCPPLKRCLJSDFT-IBGZPJMESA-N 0 0 402.472 2.327 50 0 HEAARN CC(C)NC(=O)c1cccc(-c2noc(CNS(=O)(=O)c3ccccc3)n2)c1 ZINC000032996594 558811039 /nfs/dbraw/zinc/81/10/39/558811039.db2.gz FPONUUIFHPPLQJ-UHFFFAOYSA-N 0 0 400.460 2.353 50 0 HEAARN O=C(c1ccco1)N1CCN(c2ccc(C(=O)N3CCc4ccccc43)nn2)CC1 ZINC000032996648 558811065 /nfs/dbraw/zinc/81/10/65/558811065.db2.gz KINRBURNRUFVGE-UHFFFAOYSA-N 0 0 403.442 2.235 50 0 HEAARN Cc1nn(C)c(C)c1CN(C)CC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 ZINC000017082739 558814950 /nfs/dbraw/zinc/81/49/50/558814950.db2.gz KPSUDMXLDKBGFK-LLVKDONJSA-N 0 0 403.552 2.393 50 0 HEAARN CCOC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)c2ccccc2OC)CC1 ZINC000032998167 558815089 /nfs/dbraw/zinc/81/50/89/558815089.db2.gz VLGMPSSZRLUOGI-KRWDZBQOSA-N 0 0 422.547 2.348 50 0 HEAARN C[C@H](CO)N1CC(=O)N(CCc2ccccc2)C[C@@H](OCc2cccc(F)c2)C1 ZINC000039344819 558820229 /nfs/dbraw/zinc/82/02/29/558820229.db2.gz VLPNPWFBOWAZII-XMSQKQJNSA-N 0 0 400.494 2.479 50 0 HEAARN Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)[nH]c(N2c3ccccc3C[C@@H]2C)n1 ZINC000039383768 558820606 /nfs/dbraw/zinc/82/06/06/558820606.db2.gz RTUHESIWASVTFY-HNNXBMFYSA-N 0 0 417.517 2.370 50 0 HEAARN COc1ccc(CN2CCN(Cc3ccc(OCCO)cc3)C[C@@H]2CCO)c(F)c1 ZINC000039461335 558821527 /nfs/dbraw/zinc/82/15/27/558821527.db2.gz VDFRHWDFVBBTFB-FQEVSTJZSA-N 0 0 418.509 2.274 50 0 HEAARN CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000017093671 558822135 /nfs/dbraw/zinc/82/21/35/558822135.db2.gz SXRGQACBJIHBRP-AWEZNQCLSA-N 0 0 423.564 2.168 50 0 HEAARN CCOC(=O)Cn1c(SC)nc2sc3c(c2c1=O)CCN(C(=O)OCC)C3 ZINC000039933048 558822711 /nfs/dbraw/zinc/82/27/11/558822711.db2.gz LAVDOUAURZRPBL-UHFFFAOYSA-N 0 0 411.505 2.258 50 0 HEAARN COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OC(C)C ZINC000017167188 558824652 /nfs/dbraw/zinc/82/46/52/558824652.db2.gz CVBHNSVVUZHIQQ-BOPFTXTBSA-N 0 0 420.487 2.378 50 0 HEAARN CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O ZINC000032999631 558826152 /nfs/dbraw/zinc/82/61/52/558826152.db2.gz JYYQVXNMHYXGPD-UHFFFAOYSA-N 0 0 422.485 2.255 50 0 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COc1cccc(OC)c1C(=O)NCCNC(=O)c1ccc(NC(=O)C2CC2)cc1 ZINC000013854811 558887307 /nfs/dbraw/zinc/88/73/07/558887307.db2.gz UJTHRSWSTXBKKI-UHFFFAOYSA-N 0 0 411.458 2.212 50 0 HEAARN COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c1 ZINC000004676835 558888843 /nfs/dbraw/zinc/88/88/43/558888843.db2.gz WEKQUSRJTCLKIH-UHFFFAOYSA-N 0 0 409.552 2.000 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000004680794 558894108 /nfs/dbraw/zinc/89/41/08/558894108.db2.gz PUINCGZEIJHUKO-HXUWFJFHSA-N 0 0 415.515 2.452 50 0 HEAARN COCCCNC(=O)CN(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 ZINC000058079376 558898023 /nfs/dbraw/zinc/89/80/23/558898023.db2.gz VVPFUJZVFUUNNN-UHFFFAOYSA-N 0 0 412.899 2.093 50 0 HEAARN CNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2nc(-c3ccccc3)no2)C(C)C)o1 ZINC000058087607 558898468 /nfs/dbraw/zinc/89/84/68/558898468.db2.gz GZYUQNDLQFOBAV-OAHLLOKOSA-N 0 0 404.448 2.365 50 0 HEAARN COC(=O)c1cccc(NC(=O)NCc2ccc(S(=O)(=O)NC3CC3)cc2)c1 ZINC000058142932 558901714 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Cc1c(NC(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)n[nH]c1C1CC1 ZINC000058246364 558914755 /nfs/dbraw/zinc/91/47/55/558914755.db2.gz QNOAHIOENHJOSE-HNNXBMFYSA-N 0 0 404.492 2.305 50 0 HEAARN COc1ccc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1 ZINC000058300352 558917564 /nfs/dbraw/zinc/91/75/64/558917564.db2.gz MKTMYZBLPUPPIA-UHFFFAOYSA-N 0 0 419.503 2.075 50 0 HEAARN O=C(CCCc1c[nH]c2ccccc12)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 ZINC000058312942 558919030 /nfs/dbraw/zinc/91/90/30/558919030.db2.gz GZPQSGRWMKCKEM-VQTJNVASSA-N 0 0 403.548 2.258 50 0 HEAARN O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 ZINC000072115794 558926595 /nfs/dbraw/zinc/92/65/95/558926595.db2.gz RCXJHZAMHHYGTD-UHFFFAOYSA-N 0 0 420.876 2.460 50 0 HEAARN COc1ccc(CN(C)C(=O)COC(=O)CCc2nc3ccccc3c(=O)n2C)cc1 ZINC000058465567 558928010 /nfs/dbraw/zinc/92/80/10/558928010.db2.gz YQISIMQGFPDWNJ-UHFFFAOYSA-N 0 0 423.469 2.077 50 0 HEAARN O=C(CCN1CCN(CC(=O)NC2CC2)CC1)NC(c1ccccc1)c1ccccc1 ZINC000058491049 558928196 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HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)cc1 ZINC000002643478 560885147 /nfs/dbraw/zinc/88/51/47/560885147.db2.gz OOHQEAGXXXRPAB-WEVVVXLNSA-N 0 0 414.483 2.270 50 0 HEAARN CNC(=O)CN1CCC(NC(=O)CCc2nc3ccccc3n2-c2ccccc2)CC1 ZINC000047450293 560887783 /nfs/dbraw/zinc/88/77/83/560887783.db2.gz HDJFLGPUKUZQCM-UHFFFAOYSA-N 0 0 419.529 2.285 50 0 HEAARN CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(N2CCCCC2)n1Cc1ccco1 ZINC000012215846 560892524 /nfs/dbraw/zinc/89/25/24/560892524.db2.gz VBKXQSMTOFARGY-CYBMUJFWSA-N 0 0 406.512 2.236 50 0 HEAARN C[C@H](C(=O)N1CCCCC1)N1CCN([C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)CC1 ZINC000107152816 560895674 /nfs/dbraw/zinc/89/56/74/560895674.db2.gz GAFSQYNYZSVIKB-GBESFXJTSA-N 0 0 418.557 2.410 50 0 HEAARN CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N1C(=O)c2ccccc2C1=O ZINC000001056847 568415325 /nfs/dbraw/zinc/41/53/25/568415325.db2.gz BTTVGNQXPSRIBQ-LJQANCHMSA-N 0 0 421.453 2.172 50 0 HEAARN Nc1nc(COC(=O)CCc2nc3ccccc3c(=O)[nH]2)nc(Nc2ccccc2)n1 ZINC000005165341 568417252 /nfs/dbraw/zinc/41/72/52/568417252.db2.gz WJEYWAPLHFIAHI-UHFFFAOYSA-N 0 0 417.429 2.110 50 0 HEAARN COC(=O)c1cn([C@@H]2CCN(CC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)C2)nn1 ZINC000108394834 568418820 /nfs/dbraw/zinc/41/88/20/568418820.db2.gz RKGLUBDCVBXRRJ-DNVCBOLYSA-N 0 0 411.506 2.068 50 0 HEAARN Cc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)C1CCCCCC1 ZINC000046140781 568430122 /nfs/dbraw/zinc/43/01/22/568430122.db2.gz XXCVKWDFMAJAON-UHFFFAOYSA-N 0 0 407.580 2.395 50 0 HEAARN CCSc1ccccc1NC(=O)NCCS(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000047857738 568431456 /nfs/dbraw/zinc/43/14/56/568431456.db2.gz UOPVSYDAAOWLMU-OKILXGFUSA-N 0 0 401.554 2.359 50 0 HEAARN Cc1ccc2nc(C)cc(C(=O)NCCS(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2c1 ZINC000048234663 568432577 /nfs/dbraw/zinc/43/25/77/568432577.db2.gz KFBDXTWLEQPJPP-HZPDHXFCSA-N 0 0 405.520 2.020 50 0 HEAARN C[C@H]1CN(Cc2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)C[C@H](C)O1 ZINC000048237258 568433054 /nfs/dbraw/zinc/43/30/54/568433054.db2.gz GAEWNAINHFGUIV-GJZGRUSLSA-N 0 0 421.519 2.391 50 0 HEAARN CCC(CC)C(=O)N1CCC(NS(=O)(=O)CCn2cnc3ccccc32)CC1 ZINC000048274502 568435362 /nfs/dbraw/zinc/43/53/62/568435362.db2.gz BDZHAJFWXQQCDU-UHFFFAOYSA-N 0 0 406.552 2.383 50 0 HEAARN Cn1cnnc1[C@H]1CCCN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)C1 ZINC000048280295 568435836 /nfs/dbraw/zinc/43/58/36/568435836.db2.gz FDYJYYXDGBREBL-LBPRGKRZSA-N 0 0 405.384 2.434 50 0 HEAARN Cc1noc(Cl)c1CCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000048303580 568436088 /nfs/dbraw/zinc/43/60/88/568436088.db2.gz YZHOQCHSYRRNAR-UHFFFAOYSA-N 0 0 408.861 2.491 50 0 HEAARN O=C(Cc1ccc(-n2cccn2)cc1)N1CCC(C(=O)NCc2cccnc2)CC1 ZINC000048303248 568436095 /nfs/dbraw/zinc/43/60/95/568436095.db2.gz CVJKACVSRNYZPX-UHFFFAOYSA-N 0 0 403.486 2.365 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c2ccccc12 ZINC000048304240 568436212 /nfs/dbraw/zinc/43/62/12/568436212.db2.gz KBABMOAJIMYKBD-LJQANCHMSA-N 0 0 418.515 2.250 50 0 HEAARN C[C@@H](OC(=O)Cc1n[nH]c2ccccc21)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000048299539 568437113 /nfs/dbraw/zinc/43/71/13/568437113.db2.gz YGPJTPCNXQGYBV-QGZVFWFLSA-N 0 0 406.486 2.382 50 0 HEAARN C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)C(=O)NC1CCCC1 ZINC000048302215 568437698 /nfs/dbraw/zinc/43/76/98/568437698.db2.gz DXWWVGWABOKWAW-QWHCGFSZSA-N 0 0 422.323 2.366 50 0 HEAARN Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccccc2Cn2cncn2)no1 ZINC000048302836 568437805 /nfs/dbraw/zinc/43/78/05/568437805.db2.gz UNYCJGCAINQAHQ-ZDUSSCGKSA-N 0 0 400.464 2.322 50 0 HEAARN COc1cccc(C[C@H](C(=O)NC[C@H](C)Cn2nc(C)cc2C)n2nnnc2C)c1 ZINC000048326575 568439716 /nfs/dbraw/zinc/43/97/16/568439716.db2.gz ABMALRWORGZCCU-VBKZILBWSA-N 0 0 411.510 2.040 50 0 HEAARN COc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)c(OC)c1 ZINC000049008187 568445082 /nfs/dbraw/zinc/44/50/82/568445082.db2.gz RKBXKAJVHODTRS-UHFFFAOYSA-N 0 0 421.413 2.339 50 0 HEAARN O=C(Cn1nc2c(Oc3ccccc3)nccn2c1=O)Nc1ccc2c(c1)OCO2 ZINC000049008200 568445142 /nfs/dbraw/zinc/44/51/42/568445142.db2.gz LDNZEGOHIDDTGA-UHFFFAOYSA-N 0 0 405.370 2.051 50 0 HEAARN Cc1c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)nnn1-c1nccs1 ZINC000049032404 568446061 /nfs/dbraw/zinc/44/60/61/568446061.db2.gz RYTOOOAOUSODOO-UHFFFAOYSA-N 0 0 420.501 2.298 50 0 HEAARN O=C(C1=NN(Cc2cccc(Cl)c2)c2ccccc2S1(=O)=O)N1CCOCC1 ZINC000049402627 568448084 /nfs/dbraw/zinc/44/80/84/568448084.db2.gz DBLKJQINXVJOOY-UHFFFAOYSA-N 0 0 419.890 2.306 50 0 HEAARN COc1cccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccc(F)cc4)nn3)CC2)c1 ZINC000049406117 568448900 /nfs/dbraw/zinc/44/89/00/568448900.db2.gz IQIQUMXXCFUYPH-UHFFFAOYSA-N 0 0 423.448 2.450 50 0 HEAARN Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4ccncc4)CC3)nn2)cc1C ZINC000049406349 568448909 /nfs/dbraw/zinc/44/89/09/568448909.db2.gz LDRHVFZZKRSRNZ-UHFFFAOYSA-N 0 0 404.474 2.314 50 0 HEAARN O=C(c1snc2c1[nH]c(=O)n(Cc1ccccc1)c2=O)N1CCc2ccccc2C1 ZINC000049409907 568449786 /nfs/dbraw/zinc/44/97/86/568449786.db2.gz POEFYONQXPFPHE-UHFFFAOYSA-N 0 0 418.478 2.393 50 0 HEAARN Cc1cc(C)cc(Nc2nc(C)cc3nn(CC(=O)NCc4ccco4)c(=O)n32)c1 ZINC000049410694 568450003 /nfs/dbraw/zinc/45/00/03/568450003.db2.gz DETASUAAXAGYKH-UHFFFAOYSA-N 0 0 406.446 2.469 50 0 HEAARN CCc1ccc([C@@H](C)NC(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)cc1 ZINC000024719395 568459945 /nfs/dbraw/zinc/45/99/45/568459945.db2.gz OQSRPPNJEHDPJR-MRXNPFEDSA-N 0 0 419.547 2.319 50 0 HEAARN COc1ccc(-c2nc(C)c(C(=O)N[C@]3(C)CCS(=O)(=O)C3)s2)cc1OC ZINC000051530220 568460413 /nfs/dbraw/zinc/46/04/13/568460413.db2.gz LZXYYQGLAUNGRS-GOSISDBHSA-N 0 0 410.517 2.443 50 0 HEAARN COc1cccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(C)cc3)CC2)c1 ZINC000021150904 568462026 /nfs/dbraw/zinc/46/20/26/568462026.db2.gz XTEOFAQSVVOFCX-UHFFFAOYSA-N 0 0 407.478 2.329 50 0 HEAARN O=C(CCNC(=O)N1CCc2c3ccccc3[nH]c2C1)NC[C@H](O)c1ccccc1 ZINC000012297002 568462605 /nfs/dbraw/zinc/46/26/05/568462605.db2.gz GTBZCCIIZSWRNR-NRFANRHFSA-N 0 0 406.486 2.476 50 0 biogenic HEAARN O=c1/c(=C/C2=Cc3ccccc3OC2)sc2nc(=O)c(Cc3ccc(F)cc3)nn12 ZINC000000703719 568462747 /nfs/dbraw/zinc/46/27/47/568462747.db2.gz SKBZPTFUCHWMHO-ODLFYWEKSA-N 0 0 419.437 2.217 50 0 HEAARN CCOC(=O)C1=C(CSc2nnnn2CC)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000024835041 568469949 /nfs/dbraw/zinc/46/99/49/568469949.db2.gz VDQXOAUUEZVUSF-CQSZACIVSA-N 0 0 422.898 2.310 50 0 HEAARN Cc1cc(=O)n2nc(C(F)(F)F)nc2n1C[C@H](O)COc1ccc(Cl)cc1 ZINC000024843902 568470880 /nfs/dbraw/zinc/47/08/80/568470880.db2.gz YIOOUVZMGGGEEM-NSHDSACASA-N 0 0 402.760 2.312 50 0 HEAARN COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(CCc2nn[nH]n2)cc1 ZINC000218460336 568480696 /nfs/dbraw/zinc/48/06/96/568480696.db2.gz FFNAGFDPKUDYFQ-INIZCTEOSA-N 0 0 423.429 2.242 50 0 HEAARN C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000007538405 568482416 /nfs/dbraw/zinc/48/24/16/568482416.db2.gz FMQYAJGAZCNKLA-CJNGLKHVSA-N 0 0 420.560 2.271 50 0 HEAARN Cc1ccccc1OC[C@@H](O)Cn1c2ccccc2n(CCN2CCOCC2)c1=N ZINC000000809649 568487532 /nfs/dbraw/zinc/48/75/32/568487532.db2.gz BNLJCHZXULDCKX-IBGZPJMESA-N 0 0 410.518 2.003 50 0 HEAARN COc1cc(CCNC(=O)Cn2cnc3ccccc3c2=O)ccc1OC(F)F ZINC000008152530 568491751 /nfs/dbraw/zinc/49/17/51/568491751.db2.gz SYAIULXBCOLPPR-UHFFFAOYSA-N 0 0 403.385 2.365 50 0 HEAARN O=S(=O)(NC[C@H]1CCCO1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000000815547 568494352 /nfs/dbraw/zinc/49/43/52/568494352.db2.gz RWICLKACKWPWBV-OAHLLOKOSA-N 0 0 414.480 2.084 50 0 HEAARN Nn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc(Cc2ccccc2)c1=O ZINC000012348394 568495433 /nfs/dbraw/zinc/49/54/33/568495433.db2.gz BPHGUXJELMTBMZ-UHFFFAOYSA-N 0 0 401.879 2.327 50 0 HEAARN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)c1cccc(C)c1 ZINC000008277173 568496016 /nfs/dbraw/zinc/49/60/16/568496016.db2.gz LLMCYWHLCZSFKF-YWZLYKJASA-N 0 0 407.470 2.495 50 0 HEAARN Cc1cc(C(=O)COC(=O)Cc2csc(C)n2)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000022699659 568497084 /nfs/dbraw/zinc/49/70/84/568497084.db2.gz CRZOFQOEDFYURS-HNNXBMFYSA-N 0 0 410.517 2.198 50 0 HEAARN COc1ccc(CCNC(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCC4)cc1OC ZINC000022768879 568499400 /nfs/dbraw/zinc/49/94/00/568499400.db2.gz PXSZGUUXOLFOGI-CQSZACIVSA-N 0 0 415.515 2.145 50 0 HEAARN CN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000022739028 568500118 /nfs/dbraw/zinc/50/01/18/568500118.db2.gz UGDIKMNLHINODL-UHFFFAOYSA-N 0 0 416.377 2.134 50 0 HEAARN C[C@H]1C[C@H](OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C(=O)O1 ZINC000008392457 568500180 /nfs/dbraw/zinc/50/01/80/568500180.db2.gz DEEVWEGBGWFJPC-NHYWBVRUSA-N 0 0 401.868 2.375 50 0 HEAARN Cc1c(N(Cc2ccc(F)cc2)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C ZINC000008478728 568500824 /nfs/dbraw/zinc/50/08/24/568500824.db2.gz WFMUAGAIPKESAN-UHFFFAOYSA-N 0 0 418.494 2.437 50 0 HEAARN Cc1n[nH]cc1CNC(=O)COCc1nnc(C(=O)Nc2cccc(Cl)c2)s1 ZINC000032987550 568510517 /nfs/dbraw/zinc/51/05/17/568510517.db2.gz JHKDJTWLXCEASU-UHFFFAOYSA-N 0 0 420.882 2.308 50 0 HEAARN Cc1[nH]c(C)c(S(=O)(=O)NCCC(=O)Nc2ccccc2)c1C(=O)N1CCCC1 ZINC000032996414 568510637 /nfs/dbraw/zinc/51/06/37/568510637.db2.gz YRJMSMNZNDJUHX-UHFFFAOYSA-N 0 0 418.519 2.175 50 0 HEAARN CCOC(=O)CNC(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccccc3)s2)C1 ZINC000033113522 568511459 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CS(=O)(=O)Nc1c[nH]nc1[C@H]1CCCN(Cc2cn3cc(Cl)ccc3n2)C1 ZINC000096000021 568680936 /nfs/dbraw/zinc/68/09/36/568680936.db2.gz WOECBBSTVCBLHJ-LBPRGKRZSA-N 0 0 408.915 2.462 50 0 HEAARN O=C(CCc1cccnc1)N1CCN([C@H]2CCCN(Cc3ccccc3)C2=O)CC1 ZINC000096001417 568681363 /nfs/dbraw/zinc/68/13/63/568681363.db2.gz CFWAQZDMMCRCJV-QFIPXVFZSA-N 0 0 406.530 2.350 50 0 HEAARN COc1ccccc1S(=O)(=O)N[C@@H]1CCc2nnc(-c3ccc(F)cc3)n2C1 ZINC000096002602 568681605 /nfs/dbraw/zinc/68/16/05/568681605.db2.gz JIYSNUGFXPPSNI-OAHLLOKOSA-N 0 0 402.451 2.386 50 0 HEAARN C[C@@H](NC(=O)CCn1cnc2ccc(Br)cc2c1=O)[C@@H]1CCCOC1 ZINC000096002118 568681665 /nfs/dbraw/zinc/68/16/65/568681665.db2.gz RANKICRZTKMWCR-CHWSQXEVSA-N 0 0 408.296 2.480 50 0 HEAARN COc1ccc(C(=O)N2CCC([C@H](O)c3ccc(F)cc3)CC2)cc1-n1cnnn1 ZINC000096006007 568682617 /nfs/dbraw/zinc/68/26/17/568682617.db2.gz MNBNIQYJYFWOEJ-HXUWFJFHSA-N 0 0 411.437 2.396 50 0 HEAARN Cc1cc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2C)ccc1Br ZINC000096006748 568682904 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HEAARN Cn1cnnc1S(=O)(=O)C1CCN(C(=O)CCc2c(F)cccc2Cl)CC1 ZINC000096104193 568692058 /nfs/dbraw/zinc/69/20/58/568692058.db2.gz YNKFENHROHJZFL-UHFFFAOYSA-N 0 0 414.890 2.005 50 0 HEAARN O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2cc(-n3cncn3)ncn2)CC1 ZINC000096105222 568692537 /nfs/dbraw/zinc/69/25/37/568692537.db2.gz JWCDVRFQNGQQGI-UHFFFAOYSA-N 0 0 416.489 2.114 50 0 HEAARN Cn1cccc1C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O ZINC000096105508 568692831 /nfs/dbraw/zinc/69/28/31/568692831.db2.gz VUVISXKXGFZJRX-UHFFFAOYSA-N 0 0 400.866 2.405 50 0 HEAARN CCOC(=O)N1CCc2nn(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)cc2C1 ZINC000096105697 568693142 /nfs/dbraw/zinc/69/31/42/568693142.db2.gz QHEQDWXABZMOAX-UHFFFAOYSA-N 0 0 424.379 2.415 50 0 HEAARN O=C(Cn1c2ccccc2c2c1-c1nc3ccccc3c(=O)n1CC2)N1CCOCC1 ZINC000096114073 568693733 /nfs/dbraw/zinc/69/37/33/568693733.db2.gz XCMVLNYLGKKILL-UHFFFAOYSA-N 0 0 414.465 2.433 50 0 biogenic HEAARN COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc3c(c1)COC3=O)C=C2 ZINC000096115802 568695576 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2.450 50 0 HEAARN COCCCNC(=O)[C@H]1CN(C(=O)C(C)C)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000096211385 568704612 /nfs/dbraw/zinc/70/46/12/568704612.db2.gz SOKPUVVEZWFYMA-SJORKVTESA-N 0 0 422.522 2.063 50 0 HEAARN CN1CCN(C(=O)[C@@H]2CN(C(=O)C3CC3)C[C@@H]2c2cccc(C(F)(F)F)c2)CC1 ZINC000096211305 568704741 /nfs/dbraw/zinc/70/47/41/568704741.db2.gz XBIYZRIBKXRZOG-QZTJIDSGSA-N 0 0 409.452 2.431 50 0 HEAARN C[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C ZINC000096222302 568705817 /nfs/dbraw/zinc/70/58/17/568705817.db2.gz VDQVKGDUWVNFME-GUYCJALGSA-N 0 0 405.458 2.281 50 0 biogenic HEAARN O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCc1nccs1 ZINC000096230854 568706867 /nfs/dbraw/zinc/70/68/67/568706867.db2.gz JYMHSHDBKBMLII-AWEZNQCLSA-N 0 0 406.895 2.356 50 0 HEAARN COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3nc4c(s3)CCC4)C2=O)cc1 ZINC000096232620 568708235 /nfs/dbraw/zinc/70/82/35/568708235.db2.gz KVFNADNSRSMDEU-HNNXBMFYSA-N 0 0 414.487 2.480 50 0 HEAARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccco2)CC1 ZINC000096236036 568708505 /nfs/dbraw/zinc/70/85/05/568708505.db2.gz PTSNKBSJMICZSO-BQYQJAHWSA-N 0 0 406.508 2.220 50 0 HEAARN CCOc1ccc(CNC(=O)c2ccc(CN3CC(=O)N4CCC[C@@H]4C3=O)cc2)cc1 ZINC000021527289 568709701 /nfs/dbraw/zinc/70/97/01/568709701.db2.gz IJJROUQZUVMWKI-OAQYLSRUSA-N 0 0 421.497 2.349 50 0 HEAARN CC1(C)Cn2c(nc(=O)c3c2NC(=O)[C@@]3(NC(=O)c2ccccc2)C(F)(F)F)S1 ZINC000012402478 568710088 /nfs/dbraw/zinc/71/00/88/568710088.db2.gz RGHSZXRELJESGO-QGZVFWFLSA-N 0 0 424.404 2.267 50 0 HEAARN C[C@H](OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1sccc1C(N)=O ZINC000018524136 568710584 /nfs/dbraw/zinc/71/05/84/568710584.db2.gz KBBDNQFIFAKISJ-LBPRGKRZSA-N 0 0 415.471 2.153 50 0 HEAARN CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)Oc1cccc2ccccc21 ZINC000000850071 568711036 /nfs/dbraw/zinc/71/10/36/568711036.db2.gz HGOUVOSFHIOJCN-HNNXBMFYSA-N 0 0 412.471 2.086 50 0 HEAARN Cc1ccc(C(=O)NCCN2CCOCC2)cc1NC(=O)[C@H](C)Oc1ccccc1 ZINC000230511706 568717287 /nfs/dbraw/zinc/71/72/87/568717287.db2.gz FURIOKSAEFQJON-SFHVURJKSA-N 0 0 411.502 2.463 50 0 HEAARN COc1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2N)c(OC)c1 ZINC000021576213 568719253 /nfs/dbraw/zinc/71/92/53/568719253.db2.gz RFHNWPVXUJORJP-UHFFFAOYSA-N 0 0 413.503 2.127 50 0 HEAARN O=C(NCc1ccc(F)cc1)[C@@H]1CCCN1c1nnc(N2CCCCC2=O)s1 ZINC000021636858 568725427 /nfs/dbraw/zinc/72/54/27/568725427.db2.gz CNJQCFDZRBULRB-HNNXBMFYSA-N 0 0 403.483 2.479 50 0 HEAARN COCc1nc(C)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1ccc(OC)cc1 ZINC000096317410 568726652 /nfs/dbraw/zinc/72/66/52/568726652.db2.gz ZILVZEGVBGVRRX-UHFFFAOYSA-N 0 0 413.522 2.334 50 0 HEAARN Cc1nc(Cn2c3ccc(S(=O)(=O)NC4CCCCCC4)cc3oc2=O)no1 ZINC000096322061 568729753 /nfs/dbraw/zinc/72/97/53/568729753.db2.gz YMRGXVAARRLNQS-UHFFFAOYSA-N 0 0 406.464 2.335 50 0 HEAARN CCc1nc(Cn2c(=O)oc3cc(S(=O)(=O)NCc4cccs4)ccc32)no1 ZINC000096322125 568729768 /nfs/dbraw/zinc/72/97/68/568729768.db2.gz WAILNCSTBYGYQZ-UHFFFAOYSA-N 0 0 420.472 2.128 50 0 HEAARN Cc1ccc(C)c(-c2cc3c4nn(CC(=O)NC5CCCC5)c(=O)n4ccn3n2)c1 ZINC000096322585 568730551 /nfs/dbraw/zinc/73/05/51/568730551.db2.gz QRYZENNMZZYMBE-UHFFFAOYSA-N 0 0 404.474 2.486 50 0 HEAARN CN(C)c1cccc(C(=O)N2CCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)c1 ZINC000096324182 568733389 /nfs/dbraw/zinc/73/33/89/568733389.db2.gz WGTGRCXWINAZIC-UHFFFAOYSA-N 0 0 421.476 2.400 50 0 HEAARN CC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)cc1 ZINC000096324219 568733407 /nfs/dbraw/zinc/73/34/07/568733407.db2.gz QXYGCAIEXXKVTF-UHFFFAOYSA-N 0 0 417.469 2.153 50 0 HEAARN CCn1c(=O)c(N2CCC(NC(=O)NCc3cccc(F)c3)CC2)nc2cccnc21 ZINC000096333166 568736591 /nfs/dbraw/zinc/73/65/91/568736591.db2.gz XGRGROXVKZAONL-UHFFFAOYSA-N 0 0 424.480 2.419 50 0 HEAARN O=C(NCC1(c2cccs2)CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000021690745 568739643 /nfs/dbraw/zinc/73/96/43/568739643.db2.gz VSARBILUMCGFCW-UHFFFAOYSA-N 0 0 402.472 2.322 50 0 HEAARN CCCCn1c(=O)[nH]c2c(nsc2C(=O)N2CCN(C3CCCCC3)CC2)c1=O ZINC000096396722 568745253 /nfs/dbraw/zinc/74/52/53/568745253.db2.gz GOCQDAKJSHCQRE-UHFFFAOYSA-N 0 0 419.551 2.449 50 0 HEAARN Cc1nc(CNC(=O)[C@H]2CSCN2S(=O)(=O)c2cc(C)cc(C)c2)cs1 ZINC000021708209 568748209 /nfs/dbraw/zinc/74/82/09/568748209.db2.gz YXJSTIFYPGDFSR-MRXNPFEDSA-N 0 0 411.574 2.448 50 0 HEAARN COc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC ZINC000000908962 568749734 /nfs/dbraw/zinc/74/97/34/568749734.db2.gz ZGEIFNGMJUEAPN-WQRHYEAKSA-N 0 0 423.450 2.308 50 0 HEAARN O=C(C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)NC[C@H]1CCCO1 ZINC000021715914 568749789 /nfs/dbraw/zinc/74/97/89/568749789.db2.gz CLYKSJHFMZPULP-SONOPUAISA-N 0 0 412.515 2.207 50 0 HEAARN Cc1cccc(N2CCN(C(=O)CN3c4ccccc4C(=O)N(C)CC3=O)C[C@@H]2C)c1 ZINC000021717713 568750188 /nfs/dbraw/zinc/75/01/88/568750188.db2.gz IXXWQOPRMHIZHJ-SFHVURJKSA-N 0 0 420.513 2.151 50 0 HEAARN O=C1C(Cl)=C(NCc2ccc3c(c2)OCO3)C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000000940329 568753080 /nfs/dbraw/zinc/75/30/80/568753080.db2.gz KKEBDUYIILGZCE-UHFFFAOYSA-N 0 0 414.801 2.253 50 0 HEAARN CCOC(=O)C1=C(COC(=O)C=Cc2ccc(Br)o2)NC(=O)N[C@@H]1C ZINC000096489838 568754935 /nfs/dbraw/zinc/75/49/35/568754935.db2.gz GHJNGTUQVUDFOL-WILPJHFFSA-N 0 0 413.224 2.117 50 0 HEAARN Cc1cc(C)cc(OCCN(C)[C@@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)c1 ZINC000015103214 568755980 /nfs/dbraw/zinc/75/59/80/568755980.db2.gz UPWPVROQQKWOOX-INIZCTEOSA-N 0 0 405.520 2.289 50 0 HEAARN C[C@]12CC[C@H]3[C@]45CC[C@H](O)C[C@]4(O)CC[C@]3(O[C@H]5O)[C@H]1CC[C@H]2C1=CC(=O)OC1 ZINC000254702366 568756588 /nfs/dbraw/zinc/75/65/88/568756588.db2.gz LEXZZTKQKOEXQZ-CTPATMKSSA-N 0 0 404.503 2.056 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)NCCC(=O)Nc2c(C)cc(C)cc2C)cn1C ZINC000021882217 568757630 /nfs/dbraw/zinc/75/76/30/568757630.db2.gz GBVPWONHIRPYBK-UHFFFAOYSA-N 0 0 407.492 2.044 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)N1c2ccccc2C[C@H]1C ZINC000021888412 568759017 /nfs/dbraw/zinc/75/90/17/568759017.db2.gz ZEKLYMYSNPBZDY-GFCCVEGCSA-N 0 0 419.503 2.064 50 0 HEAARN Cc1cccc(CNC(=O)CNC(=O)[C@]2(C)Cn3c(cc4ccccc43)C(=O)N2C)c1 ZINC000021919578 568760649 /nfs/dbraw/zinc/76/06/49/568760649.db2.gz QGULZUGRNPPTOE-DEOSSOPVSA-N 0 0 418.497 2.227 50 0 HEAARN COCCN1CC[C@@H](N2CCCN(C(=O)c3cc4c(s3)CCCC4)CC2)C1=O ZINC000097077670 568767323 /nfs/dbraw/zinc/76/73/23/568767323.db2.gz LNAZXQSEKCYUFB-QGZVFWFLSA-N 0 0 405.564 2.022 50 0 HEAARN O=C(NCc1cccs1)[C@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1 ZINC000052518738 568768858 /nfs/dbraw/zinc/76/88/58/568768858.db2.gz RWGBPJLPDOUFEE-IBGZPJMESA-N 0 0 417.556 2.187 50 0 HEAARN CCN(CC)C(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O ZINC000022577660 568770238 /nfs/dbraw/zinc/77/02/38/568770238.db2.gz WFNSULWWJZOQHJ-UHFFFAOYSA-N 0 0 413.518 2.205 50 0 HEAARN COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCOCC3)cc2)cc1OC ZINC000001110799 568771039 /nfs/dbraw/zinc/77/10/39/568771039.db2.gz NFTSKVSHKXMMEI-UHFFFAOYSA-N 0 0 420.487 2.001 50 0 HEAARN COc1cc(OC)c([C@H]2SC(NC(C)=O)=NN2C(C)=O)cc1Br ZINC000002461346 568772502 /nfs/dbraw/zinc/77/25/02/568772502.db2.gz JMSCJMTYUTURRC-CYBMUJFWSA-N 0 0 402.270 2.467 50 0 HEAARN COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1C ZINC000055387510 568773255 /nfs/dbraw/zinc/77/32/55/568773255.db2.gz PXRQUWOZKKKKCA-FXAWDEMLSA-N 0 0 423.556 2.041 50 0 HEAARN Cc1ccc(N2C(=O)CN(CCc3cccs3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000055387401 568773346 /nfs/dbraw/zinc/77/33/46/568773346.db2.gz VKBYRASFSCZNIE-RBUKOAKNSA-N 0 0 404.557 2.422 50 0 HEAARN COc1ccccc1CN1CC(=O)N(c2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000055408537 568774300 /nfs/dbraw/zinc/77/43/00/568774300.db2.gz URCKXXVDFOXJSI-ZWKOTPCHSA-N 0 0 420.918 2.363 50 0 HEAARN C[C@H](Cc1ccc2c(c1)CCO2)NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000225603779 568776055 /nfs/dbraw/zinc/77/60/55/568776055.db2.gz AXKUMBPMEFPWPB-CQSZACIVSA-N 0 0 414.483 2.184 50 0 HEAARN C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)N1CC(n2cc(COc3ccccc3)nn2)C1 ZINC000225628715 568777085 /nfs/dbraw/zinc/77/70/85/568777085.db2.gz HKCVDWNKXSAPOH-OAHLLOKOSA-N 0 0 422.441 2.437 50 0 HEAARN CC1(C)Cc2cccc(OCC(=O)N[C@H]3C[C@@H]4C(=O)Nc5ccccc5N4C3)c2O1 ZINC000225628123 568777138 /nfs/dbraw/zinc/77/71/38/568777138.db2.gz NHZGWNYPOYQRPD-MAUKXSAKSA-N 0 0 407.470 2.495 50 0 HEAARN C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 ZINC000056017853 568784921 /nfs/dbraw/zinc/78/49/21/568784921.db2.gz YWHKJKJSKUDYBV-MAUKXSAKSA-N 0 0 400.500 2.387 50 0 HEAARN CC(C)Cn1c(N)c(C(=O)CSc2nc3ccccc3s2)c(=O)n(C)c1=O ZINC000002622107 568788168 /nfs/dbraw/zinc/78/81/68/568788168.db2.gz CVEYFZOFRUOTDU-UHFFFAOYSA-N 0 0 404.517 2.370 50 0 HEAARN CCCn1c(=O)c2c(nc1N1CCN(C(=O)Nc3ccccc3)CC1)c(C)nn2C ZINC000028557038 568790606 /nfs/dbraw/zinc/79/06/06/568790606.db2.gz GSZYWSYNWZQOBJ-UHFFFAOYSA-N 0 0 409.494 2.203 50 0 HEAARN C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1ccc(Cl)cn1 ZINC000002639189 568793020 /nfs/dbraw/zinc/79/30/20/568793020.db2.gz GDOIWXMRSUFGMR-NSHDSACASA-N 0 0 411.867 2.169 50 0 HEAARN COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1OC 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CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000253411954 569051393 /nfs/dbraw/zinc/05/13/93/569051393.db2.gz PKMNHAXEJMAOMY-JRPNMDOOSA-N 0 0 423.311 2.202 50 0 HEAARN C[C@H](c1nc(Cc2ccccc2)no1)N1CCN(CC(=O)NCC(F)(F)F)CC1 ZINC000026628630 569051906 /nfs/dbraw/zinc/05/19/06/569051906.db2.gz KRJDLPJLVUTFMZ-CQSZACIVSA-N 0 0 411.428 2.018 50 0 HEAARN CN(CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000241942335 569055004 /nfs/dbraw/zinc/05/50/04/569055004.db2.gz ULQUAWPWVZLHNS-PKOBYXMFSA-N 0 0 400.500 2.272 50 0 HEAARN Cc1n[nH]c(C)c1CCN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2[C@H]1CC[C@H](O)CC1 ZINC000244873599 569055196 /nfs/dbraw/zinc/05/51/96/569055196.db2.gz WSRFNHDMPBTMCL-QAQDUYKDSA-N 0 0 411.506 2.460 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)N[C@H](C)c1cccc(S(N)(=O)=O)c1)CC2 ZINC000054090159 569057048 /nfs/dbraw/zinc/05/70/48/569057048.db2.gz PYAGROHZUFMXPU-CYBMUJFWSA-N 0 0 419.503 2.180 50 0 HEAARN C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)NC1CCCCC1 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/nfs/dbraw/zinc/23/27/50/569232750.db2.gz RLNKYLKFOFZLMB-UHFFFAOYSA-N 0 0 416.503 2.169 50 0 HEAARN O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)NC[C@H]1CCCO1 ZINC000007318302 569233408 /nfs/dbraw/zinc/23/34/08/569233408.db2.gz XQUFUEQSWZSYIY-QGZVFWFLSA-N 0 0 401.536 2.250 50 0 HEAARN CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccncc2)n1C ZINC000007329566 569233744 /nfs/dbraw/zinc/23/37/44/569233744.db2.gz RKTZJIRTNNYZSF-UHFFFAOYSA-N 0 0 411.487 2.399 50 0 HEAARN O=C(NCCc1nnc2n1CCC2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000065575316 569235989 /nfs/dbraw/zinc/23/59/89/569235989.db2.gz AFAIJRFFOMCSNG-UHFFFAOYSA-N 0 0 401.898 2.089 50 0 HEAARN CC[C@H](C)[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)C(=O)OC ZINC000007402877 569236659 /nfs/dbraw/zinc/23/66/59/569236659.db2.gz DNJKSLDOMKSMLZ-YJBOKZPZSA-N 0 0 410.536 2.425 50 0 HEAARN CC[C@H](C)[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C(=O)OC ZINC000007403644 569236688 /nfs/dbraw/zinc/23/66/88/569236688.db2.gz DCIHDCNIYHHYDD-KBXCAEBGSA-N 0 0 410.536 2.487 50 0 HEAARN CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)nn1 ZINC000007428213 569238478 /nfs/dbraw/zinc/23/84/78/569238478.db2.gz GFHUSHXONZLSSR-UHFFFAOYSA-N 0 0 407.448 2.487 50 0 HEAARN COCCn1nc(C)c(NC(=O)C(=O)N2CCc3ccc(Br)cc32)c1C ZINC000170591059 569240613 /nfs/dbraw/zinc/24/06/13/569240613.db2.gz WKFBLSVVKPMPFE-UHFFFAOYSA-N 0 0 421.295 2.437 50 0 HEAARN COc1ccccc1Oc1ccc(CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)cc1 ZINC000170592561 569241094 /nfs/dbraw/zinc/24/10/94/569241094.db2.gz QHAJCGGULDHINY-MRXNPFEDSA-N 0 0 418.471 2.343 50 0 HEAARN CC(=O)Oc1ccc(N2C(=O)[C@H]3C(=C(C(=O)c4ccccc4)N4CCC[C@@H]34)C2O)cc1 ZINC000037238524 569241195 /nfs/dbraw/zinc/24/11/95/569241195.db2.gz DTLRGXPHNQYASR-BQJUDKOJSA-N 0 0 418.449 2.447 50 0 biogenic HEAARN O=C(Cn1ncc2ccccc2c1=O)NCc1cc(Br)cc2c1OCC2 ZINC000170596206 569241880 /nfs/dbraw/zinc/24/18/80/569241880.db2.gz XCMCQAYASOBPTG-UHFFFAOYSA-N 0 0 414.259 2.410 50 0 HEAARN Cc1cc(C(=O)NC[C@@](C)(O)c2ccc(F)cc2F)n2nc(C(F)(F)F)nc2n1 ZINC000170596523 569241941 /nfs/dbraw/zinc/24/19/41/569241941.db2.gz ANLBYDRBWWQNDS-MRXNPFEDSA-N 0 0 415.322 2.367 50 0 HEAARN COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1 ZINC000007498161 569242680 /nfs/dbraw/zinc/24/26/80/569242680.db2.gz VVHBYEZPVKOFDL-UHFFFAOYSA-N 0 0 405.769 2.422 50 0 HEAARN CCCNC(=O)CN(CCC)C(=O)[C@H](c1cnn(C)c1)N(C)C(=O)OC(C)(C)C ZINC000170600217 569242987 /nfs/dbraw/zinc/24/29/87/569242987.db2.gz FNAGZQPRKXKORN-KRWDZBQOSA-N 0 0 409.531 2.093 50 0 HEAARN C[C@@H](C(=O)N1CCC[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2=O)C1)n1cccc1 ZINC000170600886 569243052 /nfs/dbraw/zinc/24/30/52/569243052.db2.gz REUPAGZNVIWLHS-DLBZAZTESA-N 0 0 404.511 2.119 50 0 HEAARN Cn1cc([C@@H]2C[S@@](=O)CCN2C(=O)COc2ccc(C(F)(F)F)cc2)cn1 ZINC000170614409 569247008 /nfs/dbraw/zinc/24/70/08/569247008.db2.gz QIAGVYANHUXZFF-QZXCRCNTSA-N 0 0 401.410 2.150 50 0 HEAARN O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@H]1COc2ccccc21 ZINC000170621573 569248457 /nfs/dbraw/zinc/24/84/57/569248457.db2.gz BVICEZUHKUWNBG-AWEZNQCLSA-N 0 0 400.378 2.234 50 0 HEAARN Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)NC2CCOCC2)nc1 ZINC000170620816 569248851 /nfs/dbraw/zinc/24/88/51/569248851.db2.gz NNIIVHAAIQTTOL-UHFFFAOYSA-N 0 0 410.499 2.476 50 0 HEAARN O=c1c2ccccc2nnn1CSc1ccc(S(=O)(=O)N2CCCCC2)cn1 ZINC000009910264 569251738 /nfs/dbraw/zinc/25/17/38/569251738.db2.gz OBXNTOVPQCBUBG-UHFFFAOYSA-N 0 0 417.516 2.111 50 0 HEAARN COCc1nnc(NC(=O)Cn2nc(-c3ccc(SC)cc3)ccc2=O)s1 ZINC000071284786 569252071 /nfs/dbraw/zinc/25/20/71/569252071.db2.gz ISEKIOXZVNMHSY-UHFFFAOYSA-N 0 0 403.489 2.269 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)CNC(=O)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000071285635 569252149 /nfs/dbraw/zinc/25/21/49/569252149.db2.gz KTXMIRWTQMUTBQ-UHFFFAOYSA-N 0 0 413.453 2.254 50 0 HEAARN CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccnc2OCC)c(=O)[nH]c1=O ZINC000010027463 569252888 /nfs/dbraw/zinc/25/28/88/569252888.db2.gz AGTFENGTMYOIDS-UHFFFAOYSA-N 0 0 403.483 2.015 50 0 HEAARN CNc1snc(C)c1C(=O)OCC(=O)NCC(=O)Nc1cccc(Cl)c1C ZINC000010029549 569252977 /nfs/dbraw/zinc/25/29/77/569252977.db2.gz SMORZJJYRDFNJC-UHFFFAOYSA-N 0 0 410.883 2.367 50 0 HEAARN COc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 ZINC000010219318 569253801 /nfs/dbraw/zinc/25/38/01/569253801.db2.gz GXYUPXCSYPJAPY-UHFFFAOYSA-N 0 0 408.501 2.147 50 0 HEAARN Cc1cc(NC(=O)CSc2nc(=O)n(C[C@H]3CCCO3)c3c2CCCC3)no1 ZINC000010255509 569254216 /nfs/dbraw/zinc/25/42/16/569254216.db2.gz DSAYAJOXJDCLSE-CYBMUJFWSA-N 0 0 404.492 2.328 50 0 HEAARN Cn1nnc2c1ncnc2N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000013532715 569255840 /nfs/dbraw/zinc/25/58/40/569255840.db2.gz DCSXFGJFEOQNGB-UHFFFAOYSA-N 0 0 413.485 2.239 50 0 HEAARN CC(=O)N[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1Sc1ccccc1 ZINC000250755268 569258293 /nfs/dbraw/zinc/25/82/93/569258293.db2.gz JULNEYCFZIPBGM-CEGNMAFCSA-N 0 0 401.484 2.483 50 0 HEAARN CC(=O)N[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1Oc1ccc(Cl)cc1 ZINC000250752410 569258301 /nfs/dbraw/zinc/25/83/01/569258301.db2.gz DMHKPRRULSREKX-SJFWLOONSA-N 0 0 419.861 2.424 50 0 HEAARN COC(=O)[C@@H](c1ccccc1Cl)N1CCN(c2ncnc3c2cnn3C)CC1 ZINC000014303377 569259404 /nfs/dbraw/zinc/25/94/04/569259404.db2.gz IKNIKPXYUKDJIP-MRXNPFEDSA-N 0 0 400.870 2.053 50 0 HEAARN CCN(C(=O)c1ccc2ncsc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000014584621 569260455 /nfs/dbraw/zinc/26/04/55/569260455.db2.gz RVUZAHANBYVWMC-UHFFFAOYSA-N 0 0 421.482 2.444 50 0 HEAARN C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(-n2cncn2)cc1 ZINC000014633373 569261153 /nfs/dbraw/zinc/26/11/53/569261153.db2.gz PPNNLWZRTOMCQL-AWEZNQCLSA-N 0 0 400.460 2.468 50 0 HEAARN Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(C)c1 ZINC000089614041 569261287 /nfs/dbraw/zinc/26/12/87/569261287.db2.gz WEIQKDMFTKPGOX-UHFFFAOYSA-N 0 0 405.495 2.388 50 0 HEAARN O=C(CCN1CCN(C(=O)[C@H]2CCCO2)CC1)N1CCC[C@@H]1Cc1cccc(F)c1 ZINC000089775048 569263404 /nfs/dbraw/zinc/26/34/04/569263404.db2.gz OBEAFSWUUZUGKS-NHCUHLMSSA-N 0 0 417.525 2.073 50 0 HEAARN Cc1ccc(Cn2c(=O)c3c(nc(N(C)Cc4ccccc4)n3C)n(C)c2=O)cc1 ZINC000016839512 569264281 /nfs/dbraw/zinc/26/42/81/569264281.db2.gz MTSVHVYJKOYLNQ-UHFFFAOYSA-N 0 0 403.486 2.427 50 0 HEAARN CCOc1ccc(S(=O)(=O)NCC(=O)N2CCO[C@@H](c3ccccc3)C2)cc1F ZINC000016847584 569265449 /nfs/dbraw/zinc/26/54/49/569265449.db2.gz UUJZGEPYCXEHEI-LJQANCHMSA-N 0 0 422.478 2.103 50 0 HEAARN COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3cccc(C(C)=O)c3)n2)cc1 ZINC000016890825 569267021 /nfs/dbraw/zinc/26/70/21/569267021.db2.gz WDBNXJXWIPBXNQ-UHFFFAOYSA-N 0 0 420.425 2.346 50 0 HEAARN O=S(=O)(c1c(Cl)ccnc1Cl)N1CCN(Cc2noc(C3CC3)n2)CC1 ZINC000089884764 569267740 /nfs/dbraw/zinc/26/77/40/569267740.db2.gz JHEWBOGQHBBNAV-UHFFFAOYSA-N 0 0 418.306 2.155 50 0 HEAARN COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccccc3OC)n2)cc1 ZINC000016954215 569268471 /nfs/dbraw/zinc/26/84/71/569268471.db2.gz HXPBWRPURCUMGC-UHFFFAOYSA-N 0 0 408.414 2.152 50 0 HEAARN COc1ccc(CN(CC(=O)NC2CCCC2)S(=O)(=O)c2cccnc2)cc1 ZINC000016953722 569268489 /nfs/dbraw/zinc/26/84/89/569268489.db2.gz KFEXJWGALRJYQB-UHFFFAOYSA-N 0 0 403.504 2.340 50 0 HEAARN C[C@@H]1CN(Cc2cc(Cl)cc3c2OCOC3)CCN1c1nccn2cnnc12 ZINC000089939343 569269282 /nfs/dbraw/zinc/26/92/82/569269282.db2.gz YPAIPZVIMCYHIH-CYBMUJFWSA-N 0 0 400.870 2.355 50 0 HEAARN COc1ccc(C2(CNS(=O)(=O)c3ccc4c(c3)OCCO4)CCOCC2)cc1 ZINC000016972268 569269603 /nfs/dbraw/zinc/26/96/03/569269603.db2.gz NEXLDLCXSNNEII-UHFFFAOYSA-N 0 0 419.499 2.493 50 0 HEAARN COc1ccccc1CCNC(=O)CCc1c(C)nn(-c2nc(C)c(C)c(=O)[nH]2)c1C ZINC000016980785 569270273 /nfs/dbraw/zinc/27/02/73/569270273.db2.gz ZPJXCGSKOBSKNK-UHFFFAOYSA-N 0 0 423.517 2.489 50 0 HEAARN CCOC(=O)[C@@]1(C)CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000089978146 569270616 /nfs/dbraw/zinc/27/06/16/569270616.db2.gz GGHCHCSAAPFOBM-OAQYLSRUSA-N 0 0 422.547 2.340 50 0 HEAARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NC3CC3)c12 ZINC000016992994 569270753 /nfs/dbraw/zinc/27/07/53/569270753.db2.gz WAYGRYIJUTYVGJ-CYBMUJFWSA-N 0 0 400.460 2.252 50 0 HEAARN CCOc1ccc(C(=O)NCC(=O)N[C@H](C(=O)Nc2cn[nH]c2)c2ccccc2)cc1 ZINC000089991078 569271113 /nfs/dbraw/zinc/27/11/13/569271113.db2.gz OIURWRJWQYUZIM-FQEVSTJZSA-N 0 0 421.457 2.034 50 0 HEAARN NC(=O)C1CCN(c2ccc3cccc(OCC(=O)NCc4ccco4)c3n2)CC1 ZINC000017170532 569276226 /nfs/dbraw/zinc/27/62/26/569276226.db2.gz VRKZYBNDHSMMSX-UHFFFAOYSA-N 0 0 408.458 2.225 50 0 HEAARN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000001050657 569277121 /nfs/dbraw/zinc/27/71/21/569277121.db2.gz YNRDHRKNRUKYHJ-OAHLLOKOSA-N 0 0 420.462 2.272 50 0 HEAARN O=C(NCCS(=O)(=O)N1CCSCC1)[C@@H]1C[C@H]1c1c(F)cccc1Cl ZINC000170635829 569277481 /nfs/dbraw/zinc/27/74/81/569277481.db2.gz XPETYOVQNZYCPW-VXGBXAGGSA-N 0 0 406.932 2.077 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(c2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)C1 ZINC000002111267 569284121 /nfs/dbraw/zinc/28/41/21/569284121.db2.gz JUUACEVWVOUHSJ-OAHLLOKOSA-N 0 0 413.474 2.263 50 0 biogenic HEAARN Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)no1 ZINC000252347000 569285218 /nfs/dbraw/zinc/28/52/18/569285218.db2.gz RAPAGQRQJCEFGK-XDTJVVMOSA-N 0 0 418.453 2.110 50 0 HEAARN COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCO)CC(=O)N12 ZINC000002126051 569286219 /nfs/dbraw/zinc/28/62/19/569286219.db2.gz ZTMRUEOYZLKURH-WMZHIEFXSA-N 0 0 419.481 2.244 50 0 biogenic HEAARN C[C@H](C(=O)Nc1cccc(Cl)c1N1CCOCC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000252457443 569286414 /nfs/dbraw/zinc/28/64/14/569286414.db2.gz JUUMCUDGTPGNLO-RBSFLKMASA-N 0 0 417.893 2.455 50 0 HEAARN COc1ccccc1NC(=O)C=c1sc(=Cc2cc(C)c(O)c(C)c2)c(=O)n1C ZINC000252462642 569286978 /nfs/dbraw/zinc/28/69/78/569286978.db2.gz UZHNJAUNTWDIEN-UHFFFAOYSA-N 0 0 410.495 2.026 50 0 HEAARN COc1ccc(N2C(=O)N[C@H](CC(=O)NCCn3ccc4ccccc43)C2=O)cc1 ZINC000252480492 569288908 /nfs/dbraw/zinc/28/89/08/569288908.db2.gz CAZPRSSSCVSCCU-GOSISDBHSA-N 0 0 406.442 2.486 50 0 HEAARN CCOC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1cccnc1 ZINC000002146004 569289654 /nfs/dbraw/zinc/28/96/54/569289654.db2.gz WIERKHIZSFJAKK-SFHVURJKSA-N 0 0 418.453 2.253 50 0 biogenic HEAARN COc1ccc(N2C(=O)N[C@@H](CC(=O)N[C@H](C)c3nc4ccccc4[nH]3)C2=O)cc1 ZINC000252496778 569290856 /nfs/dbraw/zinc/29/08/56/569290856.db2.gz PRPYFWXIDXZCAV-PXAZEXFGSA-N 0 0 407.430 2.468 50 0 HEAARN O=C(CSc1ccc(F)cc1)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1 ZINC000252510430 569291604 /nfs/dbraw/zinc/29/16/04/569291604.db2.gz ZKMSBTBROZCXBI-UHFFFAOYSA-N 0 0 402.495 2.435 50 0 HEAARN O=C(CN1C(=O)COc2cc(Br)ccc21)NCCc1ccc(O)cc1 ZINC000054633676 569293059 /nfs/dbraw/zinc/29/30/59/569293059.db2.gz CLHNFJCTWFZKLN-UHFFFAOYSA-N 0 0 405.248 2.239 50 0 HEAARN COc1ccc(C(=O)/N=c2\sc(C)cn2[C@@H](C)C(=O)N2CCOCC2)cc1OC ZINC000037428345 569298787 /nfs/dbraw/zinc/29/87/87/569298787.db2.gz GSDXGKZRFQBNBN-WBOBJJNYSA-N 0 0 419.503 2.036 50 0 HEAARN O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccc(N2CCCC2=O)cc1 ZINC000007682539 569300424 /nfs/dbraw/zinc/30/04/24/569300424.db2.gz OVBLXZAZXZGOQO-UHFFFAOYSA-N 0 0 410.459 2.226 50 0 HEAARN O=c1[nH]c2ccc(S(=O)(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2[nH]1 ZINC000007686968 569300719 /nfs/dbraw/zinc/30/07/19/569300719.db2.gz YTIZDELUWGXYCH-MRXNPFEDSA-N 0 0 401.444 2.153 50 0 HEAARN COc1cccc(C(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 ZINC000007687814 569300786 /nfs/dbraw/zinc/30/07/86/569300786.db2.gz UONLHAWLYIZZHQ-UHFFFAOYSA-N 0 0 422.485 2.479 50 0 HEAARN Nc1c(N(Cc2ccco2)C(=O)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 ZINC000007687839 569300833 /nfs/dbraw/zinc/30/08/33/569300833.db2.gz ODQOOGXBDJKNAT-UHFFFAOYSA-N 0 0 408.458 2.484 50 0 HEAARN CC1(C)O[C@@H]2O[C@H]([C@@H]3NC(=O)[C@@H]3Oc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O1 ZINC000252617663 569301558 /nfs/dbraw/zinc/30/15/58/569301558.db2.gz KXYQLKUVJDJTRD-LICMUICMSA-N 0 0 411.454 2.394 50 0 HEAARN O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1ccco1 ZINC000007735344 569304621 /nfs/dbraw/zinc/30/46/21/569304621.db2.gz MNDZZQGBSTZQEJ-UHFFFAOYSA-N 0 0 402.472 2.467 50 0 HEAARN CCOC(=O)CN(C(=O)COC(=O)[C@H]1COc2ccccc2O1)c1ccc(F)cc1 ZINC000007737269 569304773 /nfs/dbraw/zinc/30/47/73/569304773.db2.gz XRKDNVGWKFPIPZ-GOSISDBHSA-N 0 0 417.389 2.105 50 0 HEAARN COc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)NCc1ccncc1 ZINC000007781143 569309949 /nfs/dbraw/zinc/30/99/49/569309949.db2.gz BWBLLXWNAORKSR-UHFFFAOYSA-N 0 0 411.483 2.499 50 0 HEAARN O=C(c1cc(=O)c2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000007805500 569311800 /nfs/dbraw/zinc/31/18/00/569311800.db2.gz XIVNGUAZDSPHNY-UHFFFAOYSA-N 0 0 416.430 2.079 50 0 HEAARN CC(C)Cn1c(CCC(N)=O)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 ZINC000007845280 569314303 /nfs/dbraw/zinc/31/43/03/569314303.db2.gz CFGSZLBCCPRGPG-GFCCVEGCSA-N 0 0 419.507 2.200 50 0 HEAARN CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCC)[C@]12c1ccccc1N(C)C2=O ZINC000002230577 569319736 /nfs/dbraw/zinc/31/97/36/569319736.db2.gz GMWBYMZPOVNPBU-JOCHJYFZSA-N 0 0 414.458 2.282 50 0 HEAARN O=C(c1ccco1)N1CCN(C(=O)c2cnc(O[C@H]3CCOC3)c(Cl)c2)CC1 ZINC000253400844 569365543 /nfs/dbraw/zinc/36/55/43/569365543.db2.gz MAUDPWGVJJXQFQ-AWEZNQCLSA-N 0 0 405.838 2.094 50 0 HEAARN COc1ccc2occ([C@@H](CC(N)=O)c3c(Cc4ccccc4)[nH][nH]c3=O)c(=O)c2c1 ZINC000253401344 569365648 /nfs/dbraw/zinc/36/56/48/569365648.db2.gz FNTYPSJRWOIIFN-OAHLLOKOSA-N 0 0 419.437 2.416 50 0 biogenic HEAARN O=C(NCc1ccnc(N2CCOCC2)c1)c1ccnc(OCC2CCOCC2)c1 ZINC000253401685 569365665 /nfs/dbraw/zinc/36/56/65/569365665.db2.gz NKPSSCSWGQWCPS-UHFFFAOYSA-N 0 0 412.490 2.049 50 0 HEAARN COc1ccc([C@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc1OC ZINC000253403083 569365740 /nfs/dbraw/zinc/36/57/40/569365740.db2.gz GXIRMOJFHRUDBH-INIZCTEOSA-N 0 0 416.474 2.356 50 0 biogenic HEAARN COc1ccc([C@H]2[C@@H](C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)cc1 ZINC000253409414 569366370 /nfs/dbraw/zinc/36/63/70/569366370.db2.gz LUMCXWNBZRTCQR-YMXCIHAJSA-N 0 0 421.497 2.022 50 0 biogenic HEAARN O=C(c1cnc(O[C@H]2CCOC2)c(Cl)c1)N1CCC(Oc2cnccn2)CC1 ZINC000253408892 569366468 /nfs/dbraw/zinc/36/64/68/569366468.db2.gz YWQAPVQULSSKAL-HNNXBMFYSA-N 0 0 404.854 2.376 50 0 HEAARN O=C(NCCNC(=O)C1(c2cccc(Br)c2)CC(=O)C1)c1ccco1 ZINC000253417663 569367307 /nfs/dbraw/zinc/36/73/07/569367307.db2.gz CRYWZHFQOBZFBS-UHFFFAOYSA-N 0 0 405.248 2.189 50 0 HEAARN COC(=O)c1c(C)c(C(C)=O)[nH]c1CC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)[C@H]1C ZINC000253419850 569367810 /nfs/dbraw/zinc/36/78/10/569367810.db2.gz AUUKRVGFKWZREE-TZMCWYRMSA-N 0 0 421.494 2.369 50 0 HEAARN COC(=O)[C@@]1(C(F)(F)F)N=C(c2ccc(Cl)cc2)OC(N2CCOCC2)=N1 ZINC000002301045 569372212 /nfs/dbraw/zinc/37/22/12/569372212.db2.gz AKOIHZGGBPWEKS-OAHLLOKOSA-N 0 0 405.760 2.237 50 0 HEAARN CCCn1c(CCC(=O)Nc2ccc(C)cn2)nc2cc(S(N)(=O)=O)ccc21 ZINC000027643138 569385676 /nfs/dbraw/zinc/38/56/76/569385676.db2.gz FZFPNLIEHGDISW-UHFFFAOYSA-N 0 0 401.492 2.368 50 0 HEAARN C[C@@H](C(=O)NC(=O)NC1CC1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000027774036 569394012 /nfs/dbraw/zinc/39/40/12/569394012.db2.gz MDCHXQUOTXVTEQ-ZDUSSCGKSA-N 0 0 414.428 2.080 50 0 HEAARN COc1ccccc1/C=C/C=c1\sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O ZINC000002428395 569398837 /nfs/dbraw/zinc/39/88/37/569398837.db2.gz WJUZOWIDSCDBOY-AGASNCOBSA-N 0 0 421.453 2.463 50 0 HEAARN COc1ccccc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@@](C)(N=2)[C@H]1C(C)=O ZINC000012438199 569401370 /nfs/dbraw/zinc/40/13/70/569401370.db2.gz SXRYTOOFMQJHOE-FTBOZAFMSA-N 0 0 420.490 2.284 50 0 HEAARN COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCC2(CC1)OCCO2 ZINC000002447126 569401372 /nfs/dbraw/zinc/40/13/72/569401372.db2.gz INBRBEANUXDLIM-UHFFFAOYSA-N 0 0 407.854 2.385 50 0 HEAARN COc1ccc(CN(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)C2CC2)cc1 ZINC000007945490 569402868 /nfs/dbraw/zinc/40/28/68/569402868.db2.gz ZGMCUUGKFIBNMC-UHFFFAOYSA-N 0 0 421.453 2.177 50 0 HEAARN Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(OCC(N)=O)cc3)c2C)no1 ZINC000012814619 569403777 /nfs/dbraw/zinc/40/37/77/569403777.db2.gz PIZAOJZQWQXXBY-UHFFFAOYSA-N 0 0 411.414 2.294 50 0 HEAARN Cc1c2cc3c(cc2oc(=O)c1CC(=O)N[C@H]1C=CS(=O)(=O)C1)OC(C)(C)CC3 ZINC000012894389 569404704 /nfs/dbraw/zinc/40/47/04/569404704.db2.gz ZPNVVNRWKLIAKY-AWEZNQCLSA-N 0 0 417.483 2.174 50 0 biogenic HEAARN Cc1cc(C)c(OCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1 ZINC000013006941 569406519 /nfs/dbraw/zinc/40/65/19/569406519.db2.gz NNPMQWWNHXTHII-UHFFFAOYSA-N 0 0 414.458 2.111 50 0 HEAARN Cc1nn(-c2ccc(N3CCN(C(=O)COc4ccccc4)CC3)nn2)c(C)c1C ZINC000013009001 569407074 /nfs/dbraw/zinc/40/70/74/569407074.db2.gz WWTGIGWBCOMTQI-UHFFFAOYSA-N 0 0 406.490 2.315 50 0 HEAARN COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc(F)cc1F ZINC000013010415 569407242 /nfs/dbraw/zinc/40/72/42/569407242.db2.gz QDQRDEZBUOHBCS-UHFFFAOYSA-N 0 0 422.461 2.315 50 0 HEAARN CCOC(=O)CNC(=O)Nc1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 ZINC000013359784 569411770 /nfs/dbraw/zinc/41/17/70/569411770.db2.gz LWLNGZQNRLHGRK-UHFFFAOYSA-N 0 0 403.460 2.123 50 0 HEAARN C[C@H]1CN(c2nc3ccccc3nc2SCC(=O)N2CCOCC2)C[C@H](C)O1 ZINC000013361924 569411905 /nfs/dbraw/zinc/41/19/05/569411905.db2.gz XHGHTRYTAGNSTC-GJZGRUSLSA-N 0 0 402.520 2.194 50 0 HEAARN COc1ccc(CCNC(=O)Cc2nnc(-c3ccc4c(c3)OCO4)o2)cc1OC ZINC000013364310 569412050 /nfs/dbraw/zinc/41/20/50/569412050.db2.gz HCUCAWOEKLRMGN-UHFFFAOYSA-N 0 0 411.414 2.384 50 0 biogenic HEAARN CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(C)cc2)cc1 ZINC000013372039 569413101 /nfs/dbraw/zinc/41/31/01/569413101.db2.gz VOLNNEPYDBHYTR-PMACEKPBSA-N 0 0 423.556 2.123 50 0 HEAARN O=C(NCCNc1nnnn1-c1ccccc1)c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000078743546 569420263 /nfs/dbraw/zinc/42/02/63/569420263.db2.gz BUEHFTOBCMALGS-IBGZPJMESA-N 0 0 408.462 2.062 50 0 HEAARN Cc1cc(C(=O)CN2CCC(c3nc(C)no3)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000078748149 569420320 /nfs/dbraw/zinc/42/03/20/569420320.db2.gz VQIXKMCPCYLYCJ-QGZVFWFLSA-N 0 0 420.535 2.218 50 0 HEAARN Cc1cc(CSc2ncccc2C(=O)N2CCN(Cc3nnc(C)[nH]3)CC2)no1 ZINC000078820618 569420613 /nfs/dbraw/zinc/42/06/13/569420613.db2.gz DERPYYBBSUPVFO-UHFFFAOYSA-N 0 0 413.507 2.055 50 0 HEAARN CCO[C@@H](C)c1noc(CN2CCCN([C@H](C(N)=O)c3ccc(F)cc3)CC2)n1 ZINC000078950345 569422106 /nfs/dbraw/zinc/42/21/06/569422106.db2.gz CCMYASNLCXSHDR-KSSFIOAISA-N 0 0 405.474 2.041 50 0 HEAARN CCCn1nnnc1CN1CC(C)CN(Cc2nnnn2CCC)c2ccccc21 ZINC000078970313 569422451 /nfs/dbraw/zinc/42/24/51/569422451.db2.gz VYBBROZPRGNALS-UHFFFAOYSA-N 0 0 410.530 2.143 50 0 HEAARN C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1 ZINC000079016170 569423876 /nfs/dbraw/zinc/42/38/76/569423876.db2.gz VOSGNMKOIJJYAF-OAVHHTNSSA-N 0 0 413.396 2.309 50 0 HEAARN C[C@H](Oc1ccccc1Br)C(=O)N[C@H]1CCC(=O)N[C@@H]1c1cnn(C)c1 ZINC000079021555 569424320 /nfs/dbraw/zinc/42/43/20/569424320.db2.gz RVNGCIXWCNOZMK-PZSREKOKSA-N 0 0 421.295 2.086 50 0 HEAARN O=C(NC1CC1)C(=O)N1CCN(CCSc2ccnc3cc(Cl)ccc32)CC1 ZINC000079025931 569424896 /nfs/dbraw/zinc/42/48/96/569424896.db2.gz RJKQDKDKAGCCMK-UHFFFAOYSA-N 0 0 418.950 2.403 50 0 HEAARN O=S(=O)(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)c1ccc2c(c1)OCO2 ZINC000019819912 569430712 /nfs/dbraw/zinc/43/07/12/569430712.db2.gz PIXNKPMDBHTMFR-QGZVFWFLSA-N 0 0 424.906 2.421 50 0 HEAARN COc1ccc2cnn(CC(=O)NCCCc3nc4ccccc4[nH]3)c(=O)c2c1OC ZINC000079482717 569431853 /nfs/dbraw/zinc/43/18/53/569431853.db2.gz DNWWPGYQVFPQMS-UHFFFAOYSA-N 0 0 421.457 2.039 50 0 HEAARN Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)c1 ZINC000019867826 569431871 /nfs/dbraw/zinc/43/18/71/569431871.db2.gz PNLPIJJNBWBYDK-UHFFFAOYSA-N 0 0 415.515 2.274 50 0 HEAARN COc1ccc(OC)c(NC(=O)CNC(=O)N2CCN(Cc3ccccc3)CC2)c1 ZINC000079483924 569431995 /nfs/dbraw/zinc/43/19/95/569431995.db2.gz CGROMJVNRHRAKP-UHFFFAOYSA-N 0 0 412.490 2.170 50 0 HEAARN COc1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2N)c(OC)c1 ZINC000021576672 571041325 /nfs/dbraw/zinc/04/13/25/571041325.db2.gz JXYAZKQZMGCYLX-DOMZBBRYSA-N 0 0 405.524 2.463 50 0 HEAARN Cc1cc(=NC(=O)CCCc2c[nH]c3ccccc23)n([C@H]2CCS(=O)(=O)C2)[nH]1 ZINC000334159398 571050374 /nfs/dbraw/zinc/05/03/74/571050374.db2.gz YSCKUIAMJPGZBC-INIZCTEOSA-N 0 0 400.504 2.416 50 0 HEAARN COC(=O)c1cn(-c2ccc(SCC(=O)Nc3ccc(F)cc3F)nn2)cn1 ZINC000067240365 571052191 /nfs/dbraw/zinc/05/21/91/571052191.db2.gz FPUPVCZTDSXPFL-UHFFFAOYSA-N 0 0 405.386 2.458 50 0 HEAARN CCOc1ccc(-n2ccn(CC(=O)Nc3cc(F)ccc3F)c(=O)c2=O)cc1 ZINC000067256063 571055760 /nfs/dbraw/zinc/05/57/60/571055760.db2.gz GEAXDHHMSNFPMP-UHFFFAOYSA-N 0 0 401.369 2.315 50 0 HEAARN CCOc1ccccc1-n1ccn(CC(=O)Nc2ccc(N(C)C)cc2)c(=O)c1=O ZINC000067256537 571056155 /nfs/dbraw/zinc/05/61/55/571056155.db2.gz WRZYJJYRWIRRDF-UHFFFAOYSA-N 0 0 408.458 2.103 50 0 HEAARN O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1 ZINC000038670658 571060010 /nfs/dbraw/zinc/06/00/10/571060010.db2.gz OBBSVYHRRRILPP-UHFFFAOYSA-N 0 0 417.469 2.174 50 0 HEAARN CCOc1ccc(-n2ccn(CC(=O)NCc3ccc(C)c(C)c3)c(=O)c2=O)cc1 ZINC000067319682 571076590 /nfs/dbraw/zinc/07/65/90/571076590.db2.gz GWQWOKFTUUWHMV-UHFFFAOYSA-N 0 0 407.470 2.331 50 0 HEAARN C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc3ccccc3s2)C1=O ZINC000008543477 571077688 /nfs/dbraw/zinc/07/76/88/571077688.db2.gz CHRYJSPJOLRRME-IBGZPJMESA-N 0 0 405.443 2.239 50 0 HEAARN CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCCSc3nncn3C)ccc12 ZINC000670472268 571079426 /nfs/dbraw/zinc/07/94/26/571079426.db2.gz UMSWFHKKKSMHNA-LBPRGKRZSA-N 0 0 402.476 2.160 50 0 HEAARN COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2cccc(-n3cnnn3)c2)c1 ZINC000008561955 571081916 /nfs/dbraw/zinc/08/19/16/571081916.db2.gz KHHGBUUROKFBAF-LJQANCHMSA-N 0 0 409.446 2.422 50 0 HEAARN COc1ccc(CC(=O)N2CCN(c3ccc(C4=NNC(=O)C[C@@H]4C)cc3)CC2)cc1 ZINC000008578313 571082410 /nfs/dbraw/zinc/08/24/10/571082410.db2.gz KIGLPDJVEPXAAN-KRWDZBQOSA-N 0 0 420.513 2.447 50 0 HEAARN COc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c(OC)c1 ZINC000038834680 571085944 /nfs/dbraw/zinc/08/59/44/571085944.db2.gz YOHXSONEKLCDJA-QGZVFWFLSA-N 0 0 406.460 2.260 50 0 HEAARN CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccccc2Cl)n1C ZINC000008614153 571095774 /nfs/dbraw/zinc/09/57/74/571095774.db2.gz VRVKIQQVPYEEQE-UHFFFAOYSA-N 0 0 407.843 2.208 50 0 HEAARN COc1cc(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1OC ZINC000008703905 571102941 /nfs/dbraw/zinc/10/29/41/571102941.db2.gz OIDHWYVDINBFGJ-UHFFFAOYSA-N 0 0 408.476 2.144 50 0 HEAARN 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O=C(c1cc(N2CCOCC2)ccn1)N1CCC(C(=O)N2CCCCCC2)CC1 ZINC000023653655 132481629 /nfs/dbraw/zinc/48/16/29/132481629.db2.gz WHTAYHQVZUBDBW-UHFFFAOYSA-N 0 0 400.523 2.173 50 0 HEAARN CCn1c(=O)c(N2CCC[C@@H](C(=O)NCCc3cccs3)C2)nc2cccnc21 ZINC000033006371 132499784 /nfs/dbraw/zinc/49/97/84/132499784.db2.gz YBGYTJMVVATTGN-OAHLLOKOSA-N 0 0 411.531 2.448 50 0 HEAARN CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCCc1ccc(Cl)cc1)C(=O)CO2 ZINC000035376860 132801307 /nfs/dbraw/zinc/80/13/07/132801307.db2.gz LFUJJNAPVXWANC-UHFFFAOYSA-N 0 0 415.877 2.126 50 0 HEAARN Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4[nH]c(=O)[nH]c4cc3C)CC2)c1 ZINC000035536728 132802451 /nfs/dbraw/zinc/80/24/51/132802451.db2.gz DBICVKUOBPRWIQ-UHFFFAOYSA-N 0 0 400.504 2.292 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)NCCOc1cc(N2CCOCC2)ncn1 ZINC000035598380 132802771 /nfs/dbraw/zinc/80/27/71/132802771.db2.gz XATWFLHFYGICEK-UHFFFAOYSA-N 0 0 407.858 2.176 50 0 HEAARN CC(=O)c1c(C)[nH]c(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c1C ZINC000042137695 518221827 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HEAARN CCCCCN(Cc1occc1C(=O)OC)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000032899584 520177910 /nfs/dbraw/zinc/17/79/10/520177910.db2.gz CAFGTKYVXOBWBM-UHFFFAOYSA-N 0 0 406.483 2.495 50 0 HEAARN CC1(C)CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)C1=O ZINC000019797428 520512196 /nfs/dbraw/zinc/51/21/96/520512196.db2.gz FVMAOLCXORHNOR-UHFFFAOYSA-N 0 0 402.428 2.370 50 0 HEAARN CCOC(=O)C1=C(CSc2nc3ccccc3n2CCOC)NC(=O)N[C@@H]1C ZINC000032911128 520526585 /nfs/dbraw/zinc/52/65/85/520526585.db2.gz WXJNNOIRWPJCJU-GFCCVEGCSA-N 0 0 404.492 2.293 50 0 HEAARN CCCS(=O)(=O)NC1CCN(C(=O)c2cc(Br)ccc2O)CC1 ZINC000031599825 520529690 /nfs/dbraw/zinc/52/96/90/520529690.db2.gz KRGDLPHAEFEGOF-UHFFFAOYSA-N 0 0 405.314 2.089 50 0 HEAARN CCOc1c(CC)cnc2c1c(=O)n(CC(=O)N1CCCc3ccccc31)c(=O)n2C ZINC000045977541 520594494 /nfs/dbraw/zinc/59/44/94/520594494.db2.gz JAJSCEMIBJZGFH-UHFFFAOYSA-N 0 0 422.485 2.036 50 0 HEAARN CC1(C)NC(=O)N(Cc2ccc(CNS(=O)(=O)c3ccc(F)cc3F)cc2)C1=O ZINC000032927740 520602809 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CNS(=O)(=O)Cc1ccccc1CNC(=O)N1CC=C(c2ccc(O)cc2)CC1 ZINC000032843756 522214170 /nfs/dbraw/zinc/21/41/70/522214170.db2.gz BAABQDPGKKYDPX-UHFFFAOYSA-N 0 0 415.515 2.440 50 0 HEAARN COC(=O)c1ccccc1NC(=O)Cn1c2ccccc2c(=O)n(CC(C)C)c1=O ZINC000040478576 522275200 /nfs/dbraw/zinc/27/52/00/522275200.db2.gz NWSMGMZVDMBAPF-UHFFFAOYSA-N 0 0 409.442 2.245 50 0 HEAARN COc1cc(NC(=O)C(=O)NC2CCCCCC2)ccc1N1CCCCS1(=O)=O ZINC000040287114 522640774 /nfs/dbraw/zinc/64/07/74/522640774.db2.gz ARTCXPAGTOXTNU-UHFFFAOYSA-N 0 0 423.535 2.403 50 0 HEAARN COc1cc(NC(=O)CSc2nnnn2-c2ccccc2)cc(OC)c1OC ZINC000001071907 522669823 /nfs/dbraw/zinc/66/98/23/522669823.db2.gz FGVDEJHBJCXQSM-UHFFFAOYSA-N 0 0 401.448 2.419 50 0 HEAARN COc1cc(OC)cc([C@H](NC(=O)CNC(=O)c2ccccc2C)c2nccn2C)c1 ZINC000032843506 522882694 /nfs/dbraw/zinc/88/26/94/522882694.db2.gz ZRMZFKUWSFOUIG-NRFANRHFSA-N 0 0 422.485 2.381 50 0 HEAARN COC(=O)CCCNC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(OC)ccc1OC ZINC000032124512 523024121 /nfs/dbraw/zinc/02/41/21/523024121.db2.gz VNENVYDQPMUVLC-LJQANCHMSA-N 0 0 402.451 2.037 50 0 biogenic HEAARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)N1CCNC1=O)CC2 ZINC000036387042 523043284 /nfs/dbraw/zinc/04/32/84/523043284.db2.gz LINKIYFKXIOXIF-IBGZPJMESA-N 0 0 401.488 2.265 50 0 HEAARN COC(=O)CNC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(Br)ccc1F ZINC000040287209 523195822 /nfs/dbraw/zinc/19/58/22/523195822.db2.gz YLUULEPDPDFBBH-HNNXBMFYSA-N 0 0 411.231 2.141 50 0 HEAARN COc1ccc(-c2nnc(SCC(=O)NC3CCC(C)CC3)n2N)c(OC)c1 ZINC000032719431 523259979 /nfs/dbraw/zinc/25/99/79/523259979.db2.gz UOSMQVIQKMGVHM-UHFFFAOYSA-N 0 0 405.524 2.463 50 0 HEAARN COC(=O)C[C@H](NC(=O)c1nc(N2CCOCC2)ncc1Cl)c1cccs1 ZINC000044412040 523338245 /nfs/dbraw/zinc/33/82/45/523338245.db2.gz ZEJNYYQMJBRCCD-LBPRGKRZSA-N 0 0 410.883 2.062 50 0 HEAARN CN1C(=O)Cc2cc(S(=O)(=O)NCCc3csc(-c4ccccn4)n3)ccc21 ZINC000019942422 523712580 /nfs/dbraw/zinc/71/25/80/523712580.db2.gz XBBZELRMKARRTA-UHFFFAOYSA-N 0 0 414.512 2.245 50 0 HEAARN COc1ccc(C(=O)Nn2ccc3c(nnc4c(-c5ccccc5)cnn43)c2=O)cc1 ZINC000040388267 523765830 /nfs/dbraw/zinc/76/58/30/523765830.db2.gz WUKPHPOXSRILDM-UHFFFAOYSA-N 0 0 412.409 2.499 50 0 HEAARN CN(C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000032856122 523845094 /nfs/dbraw/zinc/84/50/94/523845094.db2.gz ZFFSJOLVAXABQR-MFKMUULPSA-N 0 0 422.450 2.154 50 0 HEAARN COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)/C=C/c2cnn(C)c2)CC1 ZINC000032754709 523939629 /nfs/dbraw/zinc/93/96/29/523939629.db2.gz ACKQUHRMQLVRPE-UCFODXPJSA-N 0 0 402.882 2.145 50 0 HEAARN COCCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)c2ccc(F)cc2)cc1 ZINC000032868726 523960002 /nfs/dbraw/zinc/96/00/02/523960002.db2.gz ORMMDPQTQAMBJD-CYBMUJFWSA-N 0 0 409.435 2.179 50 0 HEAARN CC[C@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O ZINC000035537282 523971818 /nfs/dbraw/zinc/97/18/18/523971818.db2.gz WXUOCQIVCQJRKT-LBPRGKRZSA-N 0 0 411.300 2.040 50 0 HEAARN CN(C)C(=O)[C@@H]1CCCN1c1nc(CN2CCOCC2)nc2sc3c(c21)CCC3 ZINC000032853539 524011988 /nfs/dbraw/zinc/01/19/88/524011988.db2.gz TUCSXALFEIFXCY-HNNXBMFYSA-N 0 0 415.563 2.069 50 0 HEAARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3ccc4c(c3)ncn4C)C2=O)cc1 ZINC000095480105 524020335 /nfs/dbraw/zinc/02/03/35/524020335.db2.gz AYVOXGOHFGQYIF-KRWDZBQOSA-N 0 0 407.430 2.236 50 0 HEAARN COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000032736629 524386842 /nfs/dbraw/zinc/38/68/42/524386842.db2.gz ZFHSOSJPQJHUAL-UHFFFAOYSA-N 0 0 417.805 2.291 50 0 HEAARN COc1ccccc1CCNC(=O)c1cc(-n2cnnn2)ccc1Br ZINC000032091325 524419935 /nfs/dbraw/zinc/41/99/35/524419935.db2.gz CLYWGGYZXULBMJ-UHFFFAOYSA-N 0 0 402.252 2.406 50 0 HEAARN Cc1cc(C)n(CCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)n1 ZINC000032906171 524518603 /nfs/dbraw/zinc/51/86/03/524518603.db2.gz QJGBBPKISNHMCP-UHFFFAOYSA-N 0 0 413.522 2.202 50 0 HEAARN Cc1cccc(NC(=O)CN(C)CCC(=O)N2CCN(c3ccccn3)CC2)c1C ZINC000032776726 524588641 /nfs/dbraw/zinc/58/86/41/524588641.db2.gz XIUFCIPVKNOTKE-UHFFFAOYSA-N 0 0 409.534 2.308 50 0 HEAARN Cc1cccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 ZINC000031593601 524646216 /nfs/dbraw/zinc/64/62/16/524646216.db2.gz JYPCDXSTBGLPSH-GOSISDBHSA-N 0 0 401.532 2.470 50 0 HEAARN Cc1cccc(OCCN2C(=O)N[C@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)c1 ZINC000042181107 524739780 /nfs/dbraw/zinc/73/97/80/524739780.db2.gz WLZWIEQBLNVGDV-HXUWFJFHSA-N 0 0 402.472 2.245 50 0 HEAARN COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000032681995 524773323 /nfs/dbraw/zinc/77/33/23/524773323.db2.gz SWYDYYPSZSGNPJ-HNNXBMFYSA-N 0 0 403.504 2.368 50 0 HEAARN Cc1ccc(Cn2ncc3c2NC(=O)C[C@]32c3ccccc3N(CC(N)=O)C2=O)cc1 ZINC000032102164 524776389 /nfs/dbraw/zinc/77/63/89/524776389.db2.gz RHEYLZPIZPITPP-QHCPKHFHSA-N 0 0 415.453 2.350 50 0 HEAARN COc1ccccc1[C@H](CNC(=O)c1ccc(C)c(NS(C)(=O)=O)c1)N(C)C ZINC000032695529 524792972 /nfs/dbraw/zinc/79/29/72/524792972.db2.gz LKHBXBGZRNBUBD-SFHVURJKSA-N 0 0 405.520 2.408 50 0 HEAARN COc1ccc(OC)c(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c1 ZINC000009513244 524849988 /nfs/dbraw/zinc/84/99/88/524849988.db2.gz UBPIXMQDULOMGD-SFHVURJKSA-N 0 0 422.441 2.287 50 0 HEAARN Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)cc1 ZINC000000916497 524892453 /nfs/dbraw/zinc/89/24/53/524892453.db2.gz XVACASSQGZSJKA-UHFFFAOYSA-N 0 0 405.495 2.249 50 0 HEAARN COc1ccc(OCc2cc(C(=O)OCc3nc(N)nc(N(C)C)n3)c(C)o2)cc1 ZINC000021977518 524975139 /nfs/dbraw/zinc/97/51/39/524975139.db2.gz YKFOLDFHDZZWBB-UHFFFAOYSA-N 0 0 413.434 2.366 50 0 HEAARN C[C@H]1NC(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)=NN(c2ccccc2)C1=O ZINC000032820744 525007648 /nfs/dbraw/zinc/00/76/48/525007648.db2.gz XUTJGJWMBFKGML-QGZVFWFLSA-N 0 0 416.485 2.228 50 0 HEAARN Cc1cc(NC(=O)C2CCN(C(=O)[C@@H]3CCCN(C(=O)N4CCCC4)C3)CC2)no1 ZINC000042473735 525119533 /nfs/dbraw/zinc/11/95/33/525119533.db2.gz HKKMLRJPAXBUSG-QGZVFWFLSA-N 0 0 417.510 2.088 50 0 HEAARN C[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(CN2CCOCC2)cc1 ZINC000023958732 525124974 /nfs/dbraw/zinc/12/49/74/525124974.db2.gz GDICWJUWBQPANL-SFHVURJKSA-N 0 0 411.502 2.450 50 0 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557145355 /nfs/dbraw/zinc/14/53/55/557145355.db2.gz KJWFWKWEMUBOER-UHFFFAOYSA-N 0 0 402.407 2.424 50 0 HEAARN COc1cc(/C=c2\sc3nnc(-c4cccs4)n3c2=O)cc(OC)c1OC ZINC000001036565 557150863 /nfs/dbraw/zinc/15/08/63/557150863.db2.gz XAZHSOXVCXUYCC-ZROIWOOFSA-N 0 0 401.469 2.453 50 0 HEAARN CC(=O)Nc1ccccc1OC[C@H](O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000001039602 557152623 /nfs/dbraw/zinc/15/26/23/557152623.db2.gz OHZZAEMROBEZMU-ZDUSSCGKSA-N 0 0 418.393 2.272 50 0 HEAARN O=S(=O)(Cc1ccccc1)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 ZINC000001049155 557158491 /nfs/dbraw/zinc/15/84/91/557158491.db2.gz SRRYGOWTWAOASC-QGZVFWFLSA-N 0 0 410.517 2.086 50 0 HEAARN CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N1C(=O)c2ccccc2C1=O ZINC000001056843 557161915 /nfs/dbraw/zinc/16/19/15/557161915.db2.gz BTTVGNQXPSRIBQ-IBGZPJMESA-N 0 0 421.453 2.172 50 0 HEAARN CCOC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C(=O)OCC)[C@H]1c1ccccc1F ZINC000001076520 557173433 /nfs/dbraw/zinc/17/34/33/557173433.db2.gz LZMQYYKZWVKPPQ-ZWNOBZJWSA-N 0 0 420.462 2.395 50 0 HEAARN CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@H]1c1ccccc1F ZINC000001076555 557173457 /nfs/dbraw/zinc/17/34/57/557173457.db2.gz FRMNXVSGJIZARK-CABZTGNLSA-N 0 0 406.435 2.005 50 0 HEAARN COc1ccc2c(c1)[C@]1(SC(NC(C)=O)=NN1C(C)=O)C(=O)N2Cc1ccccc1 ZINC000001077957 557174653 /nfs/dbraw/zinc/17/46/53/557174653.db2.gz BSYZRYZAFUYCSA-NRFANRHFSA-N 0 0 424.482 2.397 50 0 HEAARN Cc1ccc(-c2nn(C)c(=O)c3ccccc32)cc1S(=O)(=O)NC[C@@H]1CCCO1 ZINC000001134210 557200185 /nfs/dbraw/zinc/20/01/85/557200185.db2.gz WHZPKBHIEVJVAV-INIZCTEOSA-N 0 0 413.499 2.366 50 0 HEAARN COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)CCC3=O)cc2)CC1=O ZINC000001461423 557268583 /nfs/dbraw/zinc/26/85/83/557268583.db2.gz PIGCULMBQUYIHC-CQSZACIVSA-N 0 0 408.410 2.307 50 0 HEAARN COc1ccc(N(CC(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000002064736 557305575 /nfs/dbraw/zinc/30/55/75/557305575.db2.gz VOTSEFJOAJBBBB-UHFFFAOYSA-N 0 0 422.503 2.432 50 0 HEAARN COCCCNC(=O)c1nnn(-c2cccc3c2CCN(Cc2ccccn2)C3)c1C ZINC000071890461 557315712 /nfs/dbraw/zinc/31/57/12/557315712.db2.gz GLLCEKWISSSWHV-UHFFFAOYSA-N 0 0 420.517 2.295 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 ZINC000002140513 557318196 /nfs/dbraw/zinc/31/81/96/557318196.db2.gz NMMJQMRQMYERHR-PPLBCVRQSA-N 0 0 421.446 2.198 50 0 HEAARN COc1cccc(-n2nnc(C(=O)O[C@@H](C(=O)c3ccccc3)n3cncn3)c2C)c1 ZINC000034655233 557360587 /nfs/dbraw/zinc/36/05/87/557360587.db2.gz KCYSPWUIALMNDS-FQEVSTJZSA-N 0 0 418.413 2.414 50 0 HEAARN CCNC(=O)N1CCc2nc(N3CCN(c4ccccc4)CC3)nc(N(C)CC)c2C1 ZINC000034676903 557364212 /nfs/dbraw/zinc/36/42/12/557364212.db2.gz ACVXKPNGMACXEF-UHFFFAOYSA-N 0 0 423.565 2.347 50 0 HEAARN CCOC[C@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(C)c(C)c3)co2)CC1 ZINC000034677308 557364655 /nfs/dbraw/zinc/36/46/55/557364655.db2.gz PSNWMHYCIJYHKZ-LJQANCHMSA-N 0 0 416.522 2.059 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccccc2)c1N ZINC000002687341 557367734 /nfs/dbraw/zinc/36/77/34/557367734.db2.gz 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ZINC000002886870 557422395 /nfs/dbraw/zinc/42/23/95/557422395.db2.gz VIPVAMSSKMRIBS-NSHDSACASA-N 0 0 406.298 2.422 50 0 HEAARN COCCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1 ZINC000002905628 557425403 /nfs/dbraw/zinc/42/54/03/557425403.db2.gz GEYNMKOWWYQMLH-UHFFFAOYSA-N 0 0 412.895 2.307 50 0 HEAARN COCCNC(=O)C[C@H](NS(=O)(=O)c1ccc(F)cc1)c1ccc(OC)cc1 ZINC000002938727 557428638 /nfs/dbraw/zinc/42/86/38/557428638.db2.gz ZQDSDADSQMYXQI-SFHVURJKSA-N 0 0 410.467 2.007 50 0 HEAARN Cc1cc(C)cc(C(=O)N2CCc3[nH]nc(C(=O)N4CCN(C(C)C)CC4)c3C2)c1 ZINC000034797371 557472352 /nfs/dbraw/zinc/47/23/52/557472352.db2.gz VVGWYFIKITVKDM-UHFFFAOYSA-N 0 0 409.534 2.391 50 0 HEAARN CCN1CCN(C(=O)[C@H]2COC3(CCCCC3)N2C(=O)c2cccc(F)c2)CC1 ZINC000034920808 557483496 /nfs/dbraw/zinc/48/34/96/557483496.db2.gz BLFMWJNIXBBLDZ-LJQANCHMSA-N 0 0 403.498 2.491 50 0 HEAARN Cc1ccnc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)n1 ZINC000004225981 557530381 /nfs/dbraw/zinc/53/03/81/557530381.db2.gz DRTXEKGGXURUTL-UHFFFAOYSA-N 0 0 408.487 2.306 50 0 HEAARN CCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 ZINC000004384610 557549681 /nfs/dbraw/zinc/54/96/81/557549681.db2.gz YKTSGNWNOFGNFU-OAHLLOKOSA-N 0 0 401.488 2.285 50 0 HEAARN CNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 ZINC000004385417 557549694 /nfs/dbraw/zinc/54/96/94/557549694.db2.gz WEGUYSGPXBMTJR-GFCCVEGCSA-N 0 0 407.879 2.240 50 0 HEAARN O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000004732077 557588472 /nfs/dbraw/zinc/58/84/72/557588472.db2.gz SHXOUOMEAURPEY-HNNXBMFYSA-N 0 0 411.433 2.290 50 0 HEAARN COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000004811634 557600783 /nfs/dbraw/zinc/60/07/83/557600783.db2.gz KDKDQSOJATWSRQ-UHFFFAOYSA-N 0 0 420.531 2.081 50 0 HEAARN COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000004873456 557609006 /nfs/dbraw/zinc/60/90/06/557609006.db2.gz WOYCTTBHPUVWDP-IZZDOVSWSA-N 0 0 402.472 2.368 50 0 HEAARN CCOc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1 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HEAARN COc1ccc(C(=O)NCc2ccncc2)cc1S(=O)(=O)NCc1ccccc1 ZINC000007468799 557742030 /nfs/dbraw/zinc/74/20/30/557742030.db2.gz DVZBFCXFSYTLIC-UHFFFAOYSA-N 0 0 411.483 2.499 50 0 HEAARN COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCCC3)C2)cc1 ZINC000002701950 557742703 /nfs/dbraw/zinc/74/27/03/557742703.db2.gz AXYAAVJFNDSVIM-HNNXBMFYSA-N 0 0 409.508 2.278 50 0 HEAARN Cc1sc(NC(=O)c2nn(C)cc2I)c(C(N)=O)c1C ZINC000002778992 557761270 /nfs/dbraw/zinc/76/12/70/557761270.db2.gz FSFNNXSDENCGGB-UHFFFAOYSA-N 0 0 404.233 2.054 50 0 HEAARN CCn1cc(Cn2cc(NC(=O)CCn3cc(Br)c(C)n3)cn2)cn1 ZINC000002802357 557763051 /nfs/dbraw/zinc/76/30/51/557763051.db2.gz SYAKFDOTQRQOEB-UHFFFAOYSA-N 0 0 406.288 2.444 50 0 HEAARN CS(=O)(=O)N1CCC(C(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)CC1 ZINC000002805183 557763835 /nfs/dbraw/zinc/76/38/35/557763835.db2.gz DFSRBSGRLVNUNG-UHFFFAOYSA-N 0 0 414.890 2.334 50 0 HEAARN Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)c1 ZINC000008038642 557770985 /nfs/dbraw/zinc/77/09/85/557770985.db2.gz MNOSNRCIZUVVNY-GOSISDBHSA-N 0 0 423.469 2.287 50 0 HEAARN CCc1ccccc1NC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C ZINC000008587804 557795843 /nfs/dbraw/zinc/79/58/43/557795843.db2.gz VBKWWCVKCIOWLL-UHFFFAOYSA-N 0 0 413.455 2.480 50 0 HEAARN Cc1coc2cc3oc(=O)c(CC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c(C)c3cc12 ZINC000008764286 557806106 /nfs/dbraw/zinc/80/61/06/557806106.db2.gz IXYKILWODSNTPA-CYBMUJFWSA-N 0 0 403.456 2.344 50 0 biogenic HEAARN Cc1cc(C)n([C@@H](C)CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)n1 ZINC000008844838 557811971 /nfs/dbraw/zinc/81/19/71/557811971.db2.gz VIKRQBWBIZFDMF-SFHVURJKSA-N 0 0 404.536 2.293 50 0 HEAARN O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(c2ccc(F)cc2)CC1 ZINC000022768866 557818566 /nfs/dbraw/zinc/81/85/66/557818566.db2.gz CFTXNWHUIZXOPA-MRXNPFEDSA-N 0 0 414.506 2.257 50 0 HEAARN CC(C)[C@@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 ZINC000022849478 557838806 /nfs/dbraw/zinc/83/88/06/557838806.db2.gz JZWADTNMRUZMGT-HSZRJFAPSA-N 0 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558259750 /nfs/dbraw/zinc/25/97/50/558259750.db2.gz CVNLIEGDSCSANT-UHFFFAOYSA-N 0 0 422.529 2.070 50 0 HEAARN CC1CCN(Cc2nnnn2CCCC(=O)N(C)CC[C@@H](O)c2ccccc2)CC1 ZINC000011707705 558270839 /nfs/dbraw/zinc/27/08/39/558270839.db2.gz VYHOAWNQWWOACD-HXUWFJFHSA-N 0 0 414.554 2.267 50 0 HEAARN CN(C)S(=O)(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 ZINC000011764666 558273534 /nfs/dbraw/zinc/27/35/34/558273534.db2.gz ZSTCEUSTIZHXNE-UHFFFAOYSA-N 0 0 419.551 2.288 50 0 HEAARN CSCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000011815227 558279319 /nfs/dbraw/zinc/27/93/19/558279319.db2.gz FDASJOXOSGTJSY-UHFFFAOYSA-N 0 0 402.476 2.391 50 0 HEAARN COc1ccccc1OCc1cc(C(=O)N2CCCN(c3ncccn3)CC2)n[nH]1 ZINC000011819471 558282706 /nfs/dbraw/zinc/28/27/06/558282706.db2.gz GZOOQHKQUTWKBD-UHFFFAOYSA-N 0 0 408.462 2.140 50 0 HEAARN Cc1cc(C)cc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)c1 ZINC000019800122 558285239 /nfs/dbraw/zinc/28/52/39/558285239.db2.gz YUZGCRWDGXEVJH-UHFFFAOYSA-N 0 0 415.559 2.414 50 0 HEAARN CCn1cc(CNC(=O)c2ccc(OC3CCN(C(C)=O)CC3)c(OC)c2)cn1 ZINC000011839788 558286128 /nfs/dbraw/zinc/28/61/28/558286128.db2.gz JDNQMKUJZJAQQI-UHFFFAOYSA-N 0 0 400.479 2.231 50 0 HEAARN Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccc(F)cc2)cc1 ZINC000019810088 558286630 /nfs/dbraw/zinc/28/66/30/558286630.db2.gz WNSVIWKXGUDLOS-UHFFFAOYSA-N 0 0 405.495 2.103 50 0 HEAARN Cc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000019812224 558287245 /nfs/dbraw/zinc/28/72/45/558287245.db2.gz HKLFUCDLQJEWHF-UHFFFAOYSA-N 0 0 401.532 2.105 50 0 HEAARN COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)c1 ZINC000019819757 558290099 /nfs/dbraw/zinc/29/00/99/558290099.db2.gz ZSPQHRJEDKGQQY-IBGZPJMESA-N 0 0 414.458 2.236 50 0 HEAARN COc1ccc(NC(=O)COC(=O)c2ccco2)cc1S(=O)(=O)N1CCCCC1 ZINC000010668564 558292224 /nfs/dbraw/zinc/29/22/24/558292224.db2.gz BWGYLURMMUJDIS-UHFFFAOYSA-N 0 0 422.459 2.258 50 0 HEAARN CCCCn1c(CN2CCC[C@H](C(=O)c3nccn3C)C2)cnc1S(=O)(=O)CC ZINC000019837550 558293198 /nfs/dbraw/zinc/29/31/98/558293198.db2.gz LSVUFIJNFKOHBM-INIZCTEOSA-N 0 0 421.567 2.305 50 0 HEAARN CC(C)N(CCO)C(=O)c1coc(CN2CCN(C/C=C/c3ccccc3)CC2)n1 ZINC000019838756 558293250 /nfs/dbraw/zinc/29/32/50/558293250.db2.gz BMRIHANOONIPGK-RMKNXTFCSA-N 0 0 412.534 2.349 50 0 HEAARN Cn1nnnc1SCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019842828 558294644 /nfs/dbraw/zinc/29/46/44/558294644.db2.gz LPBIJFQAHFZCPC-UHFFFAOYSA-N 0 0 408.531 2.236 50 0 HEAARN O=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)CC1=CCCCC1)CC2 ZINC000011881921 558295262 /nfs/dbraw/zinc/29/52/62/558295262.db2.gz CNNUYVTYVIGNAT-UHFFFAOYSA-N 0 0 422.533 2.197 50 0 HEAARN O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 ZINC000019857469 558296850 /nfs/dbraw/zinc/29/68/50/558296850.db2.gz OHAYSZVYCGQFJL-SFHVURJKSA-N 0 0 416.499 2.274 50 0 HEAARN CCN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)CC1 ZINC000019860999 558298115 /nfs/dbraw/zinc/29/81/15/558298115.db2.gz OOFIEPXPMJYPNL-QGZVFWFLSA-N 0 0 413.971 2.046 50 0 HEAARN CCc1[nH]nc(C(=O)N2CCC[C@H](CNS(=O)(=O)c3ccc(OC)cc3)C2)c1C ZINC000011933457 558298231 /nfs/dbraw/zinc/29/82/31/558298231.db2.gz VRZPCFCSZFWQGT-OAHLLOKOSA-N 0 0 420.535 2.120 50 0 HEAARN CCOc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1F ZINC000019873812 558299766 /nfs/dbraw/zinc/29/97/66/558299766.db2.gz QUHBQEHKXQHGTA-UHFFFAOYSA-N 0 0 422.478 2.460 50 0 HEAARN CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccccc2)cc1 ZINC000019877803 558300199 /nfs/dbraw/zinc/30/01/99/558300199.db2.gz KIIMSFSKWVKWMB-UHFFFAOYSA-N 0 0 417.531 2.055 50 0 HEAARN O=C(C[C@@H]1C(=O)NCCN1CCc1ccccc1)N1CCC(c2ccncc2)CC1 ZINC000011938512 558301883 /nfs/dbraw/zinc/30/18/83/558301883.db2.gz GJPMYCAVPBTDKF-JOCHJYFZSA-N 0 0 406.530 2.221 50 0 HEAARN CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)CC1CCCC1)CC2 ZINC000011997826 558307293 /nfs/dbraw/zinc/30/72/93/558307293.db2.gz RLLQHPUKORFODR-YLJYHZDGSA-N 0 0 417.554 2.093 50 0 HEAARN Cc1cc(C)n(-c2ccc(NCCNS(=O)(=O)c3cccc(Cl)c3)nn2)n1 ZINC000019924148 558307351 /nfs/dbraw/zinc/30/73/51/558307351.db2.gz FLUSYBUAUVUHCQ-UHFFFAOYSA-N 0 0 406.899 2.323 50 0 HEAARN COCCCC1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(F)c2)CC1 ZINC000012020398 558309413 /nfs/dbraw/zinc/30/94/13/558309413.db2.gz CTROHTYZAMXLTH-FQEVSTJZSA-N 0 0 405.514 2.181 50 0 HEAARN CCOc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2CC)cc1 ZINC000019943339 558314275 /nfs/dbraw/zinc/31/42/75/558314275.db2.gz BHZDEMNSCPJJST-UHFFFAOYSA-N 0 0 405.524 2.260 50 0 HEAARN CCOc1ccc(C(=O)C[C@]2(O)c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000019991167 558317286 /nfs/dbraw/zinc/31/72/86/558317286.db2.gz SMXWFWYHOOVAPZ-QHCPKHFHSA-N 0 0 410.470 2.182 50 0 HEAARN CN1CCN(c2ncnc3c4c5c(c(N6CCOCC6)nc4sc32)CCC5)CC1 ZINC000020051681 558328439 /nfs/dbraw/zinc/32/84/39/558328439.db2.gz RTZYCYUVWIFQEB-UHFFFAOYSA-N 0 0 410.547 2.317 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 ZINC000020106655 558333710 /nfs/dbraw/zinc/33/37/10/558333710.db2.gz BVXXOWVODHSTHE-KRWDZBQOSA-N 0 0 404.444 2.029 50 0 HEAARN CCN1CCN(C2(C(=O)NCCCn3nc(C)cc3C)Cc3ccccc3C2)CC1 ZINC000020167983 558343088 /nfs/dbraw/zinc/34/30/88/558343088.db2.gz WKRBGDVNMRAURU-UHFFFAOYSA-N 0 0 409.578 2.181 50 0 HEAARN Cc1cc(CNS(=O)(=O)c2ccc(N3CCOCC3)nc2)c(C(F)(F)F)o1 ZINC000020223704 558349390 /nfs/dbraw/zinc/34/93/90/558349390.db2.gz DNZJDVFKZDFSPL-UHFFFAOYSA-N 0 0 405.398 2.317 50 0 HEAARN COc1ccc2[nH]c(CCNC(=O)CC[C@]3(Cc4ccco4)CCC(=O)N3)nc2c1 ZINC000012218233 558354542 /nfs/dbraw/zinc/35/45/42/558354542.db2.gz UKCVUTOQXRRIPE-JOCHJYFZSA-N 0 0 410.474 2.495 50 0 HEAARN COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccccn2)N(CCN2CCOCC2)C1=O ZINC000020308459 558354727 /nfs/dbraw/zinc/35/47/27/558354727.db2.gz OAOLVCREPJNDGD-HXUWFJFHSA-N 0 0 421.453 2.074 50 0 HEAARN O=C(Cc1n[nH]c(=O)[n-]1)N1CCC([C@H]2CC[N@@H+](Cc3ccc(Cl)cc3)C2)CC1 ZINC000020352052 558356878 /nfs/dbraw/zinc/35/68/78/558356878.db2.gz CDPWCPFOJKPIRF-INIZCTEOSA-N 0 0 403.914 2.055 50 0 HEAARN CN(C(=O)c1coc(CN2CCN(C/C=C/c3ccccc3)CC2)n1)[C@H]1CCOC1 ZINC000020452882 558367043 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Cc1ccc(-c2noc(CCC(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)n2)cc1 ZINC000014248277 558648940 /nfs/dbraw/zinc/64/89/40/558648940.db2.gz PELOCNNQAQPVPS-JOCHJYFZSA-N 0 0 419.441 2.476 50 0 HEAARN CNS(=O)(=O)Cc1ccc(CNC(=O)[C@H]2COc3ccc(Cl)cc3C2)cc1 ZINC000025840998 558651218 /nfs/dbraw/zinc/65/12/18/558651218.db2.gz AGKJFSCJCOWVLV-MRXNPFEDSA-N 0 0 408.907 2.257 50 0 HEAARN NS(=O)(=O)c1ccc(CNC(=O)c2ccc(COCC(F)(F)F)cc2)cc1 ZINC000014267704 558651588 /nfs/dbraw/zinc/65/15/88/558651588.db2.gz LCESTJOEFNVBCR-UHFFFAOYSA-N 0 0 402.394 2.343 50 0 HEAARN O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N1CCC(c2ccccc2)=N1 ZINC000014281182 558651746 /nfs/dbraw/zinc/65/17/46/558651746.db2.gz WLBJIDXBFICRJE-HXUWFJFHSA-N 0 0 415.453 2.267 50 0 HEAARN O=c1[nH]c(CN(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c21)CCC3 ZINC000014323156 558652782 /nfs/dbraw/zinc/65/27/82/558652782.db2.gz VDTUGLOSGZXDOX-LBPRGKRZSA-N 0 0 419.528 2.256 50 0 HEAARN Cc1nc(CN2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccc3)C2)c[nH]1 ZINC000014535300 558658001 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CC(C)CC(=O)C(=O)N1CCC[C@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 ZINC000014977922 558689991 /nfs/dbraw/zinc/68/99/91/558689991.db2.gz SBULVYVXMPXKND-LJQANCHMSA-N 0 0 414.550 2.364 50 0 HEAARN CCOC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)nc2N2CCOCC2)CC1 ZINC000014982140 558692137 /nfs/dbraw/zinc/69/21/37/558692137.db2.gz FMODGQJGFMPSRD-UHFFFAOYSA-N 0 0 424.501 2.500 50 0 HEAARN CCOC(=O)C1=NO[C@H](Cc2c(Br)c(OC)c3c(c2OC)OCO3)C1 ZINC000014987679 558693268 /nfs/dbraw/zinc/69/32/68/558693268.db2.gz QMHZRDQNIPJMLG-MRVPVSSYSA-N 0 0 416.224 2.446 50 0 HEAARN COc1cccc(CCN2C(=O)c3cccc(N4CCN(C(C)=O)CC4)c3C2=O)c1 ZINC000015006388 558699317 /nfs/dbraw/zinc/69/93/17/558699317.db2.gz BHLQJDBLWXJQHH-UHFFFAOYSA-N 0 0 407.470 2.202 50 0 HEAARN CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1 ZINC000028493179 558701553 /nfs/dbraw/zinc/70/15/53/558701553.db2.gz VPGKYILGCXSCFV-UHFFFAOYSA-N 0 0 423.535 2.166 50 0 HEAARN Cc1cc(N2CCN(C(=O)[C@@H](C)NC(=O)c3cccs3)CC2)nc(C(C)C)n1 ZINC000028681425 558703453 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401.536 2.150 50 0 HEAARN CCNC(=O)N1CCC[C@@H](c2cccc(C(=O)NCCCN3CCOCC3)c2)C1 ZINC000033264109 558983280 /nfs/dbraw/zinc/98/32/80/558983280.db2.gz OVLRWCNHHITLSC-HXUWFJFHSA-N 0 0 402.539 2.048 50 0 HEAARN Cc1nccn1-c1cc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)ncn1 ZINC000067613102 558989066 /nfs/dbraw/zinc/98/90/66/558989066.db2.gz IDTXIKMNJNMGFV-UHFFFAOYSA-N 0 0 401.474 2.343 50 0 HEAARN O=C(NCc1nc[nH]n1)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000067754668 558992309 /nfs/dbraw/zinc/99/23/09/558992309.db2.gz FALYCVYKLRIGPZ-INIZCTEOSA-N 0 0 403.490 2.283 50 0 HEAARN O=C(CCNC(=O)c1ccc(F)cc1F)Nc1ccc(CN2C(=O)CCC2=O)cc1 ZINC000023054733 558994491 /nfs/dbraw/zinc/99/44/91/558994491.db2.gz BXFAKPAFYNMENE-UHFFFAOYSA-N 0 0 415.396 2.372 50 0 HEAARN CN(CC1(C)COC1)C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1 ZINC000067919611 558994814 /nfs/dbraw/zinc/99/48/14/558994814.db2.gz MTKALHDDVLPQRQ-UHFFFAOYSA-N 0 0 402.470 2.244 50 0 HEAARN CC(C)c1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)Cc3cc[nH]n3)[C@@H]4C2=O)cc1 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/nfs/dbraw/zinc/00/17/73/559001773.db2.gz WBJCPSYHPJEOMY-ZBPHCFQXSA-N 0 0 409.511 2.392 50 0 HEAARN CC(C)c1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)Cc3ncc[nH]3)[C@@H]4C2=O)cc1 ZINC000077424204 559004704 /nfs/dbraw/zinc/00/47/04/559004704.db2.gz UAYWCVQATLKUOI-CLWLKPMESA-N 0 0 406.486 2.478 50 0 HEAARN Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)Cc3ccncn3)[C@H]4C2=O)cc1C ZINC000077453619 559005623 /nfs/dbraw/zinc/00/56/23/559005623.db2.gz VXNMCLBLBSZRKP-XARGGIHNSA-N 0 0 418.497 2.034 50 0 HEAARN CCCCN1CCN([C@@H](C(=O)NCc2csc(C)n2)c2ccccc2)C(=O)C1=O ZINC000077486658 559006964 /nfs/dbraw/zinc/00/69/64/559006964.db2.gz AJXNPBMIVVWLIP-GOSISDBHSA-N 0 0 414.531 2.280 50 0 HEAARN Cc1c[nH]c(C(=O)N2CCc3cc(S(=O)(=O)NCc4cc(C)on4)ccc3C2)c1 ZINC000077485779 559006993 /nfs/dbraw/zinc/00/69/93/559006993.db2.gz AEQSVUINRRMBHR-UHFFFAOYSA-N 0 0 414.487 2.297 50 0 HEAARN CN(CCc1ccccn1)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccc(F)cc4)C(=O)[C@@H]13)O2 ZINC000077488531 559007224 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HEAARN CCOC(=O)[C@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)[C@H](C)O ZINC000004771019 559057340 /nfs/dbraw/zinc/05/73/40/559057340.db2.gz RKCCPANIHQFLIY-NYDVKKBQSA-N 0 0 414.433 2.025 50 0 HEAARN COC(=O)c1ccc(C(=O)N2CC[C@H](Oc3ncc(Br)cn3)C2)cc1 ZINC000585147062 559057592 /nfs/dbraw/zinc/05/75/92/559057592.db2.gz BHAXYWOKBQGCSQ-AWEZNQCLSA-N 0 0 406.236 2.319 50 0 HEAARN COc1cccc(-c2nc3n(c2C(=O)NCCc2ccccc2)CCS3(=O)=O)c1 ZINC000086069351 559059202 /nfs/dbraw/zinc/05/92/02/559059202.db2.gz HRZSWHSMZQFLLS-UHFFFAOYSA-N 0 0 411.483 2.319 50 0 biogenic HEAARN COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1C ZINC000004778303 559061314 /nfs/dbraw/zinc/06/13/14/559061314.db2.gz FGNPKOBLZRYEOM-CYBMUJFWSA-N 0 0 405.476 2.268 50 0 HEAARN COc1cccc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)c1O ZINC000091381339 559071196 /nfs/dbraw/zinc/07/11/96/559071196.db2.gz IBMTZUGNBNCABZ-INIZCTEOSA-N 0 0 402.491 2.425 50 0 HEAARN COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 ZINC000004815380 559078154 /nfs/dbraw/zinc/07/81/54/559078154.db2.gz XTMYLJRBLWNRIJ-ZDUSSCGKSA-N 0 0 405.476 2.268 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NCCCc1nc2ccccc2[nH]1 ZINC000011486052 559078342 /nfs/dbraw/zinc/07/83/42/559078342.db2.gz XMXSFWDJQDQWNM-UHFFFAOYSA-N 0 0 400.504 2.484 50 0 HEAARN Cc1ccc(CCC(=O)N2CC[C@H]([NH+]3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)cc1 ZINC000095365382 559080131 /nfs/dbraw/zinc/08/01/31/559080131.db2.gz JUTJTDLFHUCSJV-RTWAWAEBSA-N 0 0 401.551 2.257 50 0 HEAARN CCOc1ccccc1C(=O)N1CC[C@H]([NH+]2CCN(C)CC2)[C@H](CCC(=O)[O-])C1 ZINC000095382329 559080495 /nfs/dbraw/zinc/08/04/95/559080495.db2.gz GCCJWLGKGKHSTG-MJGOQNOKSA-N 0 0 403.523 2.028 50 0 HEAARN COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1ccc(F)cc1C)CC2 ZINC000095528776 559086432 /nfs/dbraw/zinc/08/64/32/559086432.db2.gz QPGBSXDDDZTCDL-UHFFFAOYSA-N 0 0 400.454 2.020 50 0 HEAARN Cc1cn(CC(=O)N2CCCC(c3ccccc3)(c3ccccc3)C2)c(=O)[nH]c1=O ZINC000095528965 559086454 /nfs/dbraw/zinc/08/64/54/559086454.db2.gz WPVMUIRNHTVKKO-UHFFFAOYSA-N 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/nfs/dbraw/zinc/44/80/88/568448088.db2.gz DTASPEXHDNYWHR-UHFFFAOYSA-N 0 0 419.890 2.306 50 0 HEAARN COc1ccc(-c2noc(Cn3ccn(-c4ccccc4C)c(=O)c3=O)n2)cc1OC ZINC000049407753 568449180 /nfs/dbraw/zinc/44/91/80/568449180.db2.gz CCLCKHGWRBCLQU-UHFFFAOYSA-N 0 0 420.425 2.423 50 0 HEAARN CC1CCN(S(=O)(=O)c2ccc3nn(Cc4ccccc4F)c(=O)n3c2)CC1 ZINC000049407981 568449229 /nfs/dbraw/zinc/44/92/29/568449229.db2.gz GXQCKQYAERXJOT-UHFFFAOYSA-N 0 0 404.467 2.104 50 0 HEAARN O=c1n2cc(S(=O)(=O)N3CCCCCC3)ccc2nn1Cc1cccc(F)c1 ZINC000049408043 568449280 /nfs/dbraw/zinc/44/92/80/568449280.db2.gz YELPODODEGLNEB-UHFFFAOYSA-N 0 0 404.467 2.248 50 0 HEAARN O=C(Cn1cccc(S(=O)(=O)N2CCCCC2)c1=O)Nc1cccc(Cl)c1 ZINC000049409030 568449557 /nfs/dbraw/zinc/44/95/57/568449557.db2.gz GYGRSBMYGRUVQN-UHFFFAOYSA-N 0 0 409.895 2.315 50 0 HEAARN CN(C(=O)Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O)c1ccccc1 ZINC000049410501 568449946 /nfs/dbraw/zinc/44/99/46/568449946.db2.gz UWAYTNCTYDKYIJ-UHFFFAOYSA-N 0 0 403.504 2.076 50 0 HEAARN COc1ccc(N2C[C@H](NC(=O)N3CCN(c4ccccc4OC)CC3)CC2=O)cc1 ZINC000005087815 568453664 /nfs/dbraw/zinc/45/36/64/568453664.db2.gz NGXPGJGGHUPRRS-QGZVFWFLSA-N 0 0 424.501 2.341 50 0 HEAARN Cn1cnnc1Sc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 ZINC000014898559 568453734 /nfs/dbraw/zinc/45/37/34/568453734.db2.gz OLLBVOCMYNGOID-UHFFFAOYSA-N 0 0 417.472 2.098 50 0 HEAARN CCc1cc(CC)n(-c2nc3c(c(=O)n(Cc4ccccc4C)c(=O)n3C)n2C)n1 ZINC000012232110 568453978 /nfs/dbraw/zinc/45/39/78/568453978.db2.gz NWCWJBSKWJPJQM-UHFFFAOYSA-N 0 0 406.490 2.101 50 0 HEAARN CCOc1ccc(N2CCn3c2nnc(C(=O)NCc2cccc(OC)c2)c3=O)cc1 ZINC000012234177 568454701 /nfs/dbraw/zinc/45/47/01/568454701.db2.gz QRDNYANNJGOZDJ-UHFFFAOYSA-N 0 0 421.457 2.127 50 0 HEAARN CCOC(=O)C1=C2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@]2(c2ccc(C)cc2)NN1 ZINC000000633436 568456507 /nfs/dbraw/zinc/45/65/07/568456507.db2.gz XKDZXRHEOWKOTJ-JPYJTQIMSA-N 0 0 421.453 2.301 50 0 HEAARN CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(N3CCOCC3)nc2)CC1 ZINC000021043532 568461076 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Cc1cc(OC2CCN(C(=O)CCn3cnc4ccccc4c3=O)CC2)nc(C)n1 ZINC000390826859 568591242 /nfs/dbraw/zinc/59/12/42/568591242.db2.gz CIYIJXLUNSLFRO-UHFFFAOYSA-N 0 0 407.474 2.263 50 0 HEAARN O=C(NCc1ccccc1Cl)C(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1 ZINC000094993003 568593511 /nfs/dbraw/zinc/59/35/11/568593511.db2.gz GMMUIOAITHXJGL-UHFFFAOYSA-N 0 0 424.888 2.422 50 0 HEAARN COC(=O)c1sc2nc(SCC(=O)Nc3ccc(F)cc3)n(N)c(=O)c2c1C ZINC000020237691 568595592 /nfs/dbraw/zinc/59/55/92/568595592.db2.gz JYKLFUZKBAPGAM-UHFFFAOYSA-N 0 0 422.463 2.137 50 0 HEAARN COc1cccc(-c2nc(CSCC(=O)NCCN3CCOCC3)c(C)o2)c1 ZINC000020241065 568595920 /nfs/dbraw/zinc/59/59/20/568595920.db2.gz WTNRLSPHAVZALB-UHFFFAOYSA-N 0 0 405.520 2.340 50 0 HEAARN Cc1nn(C)cc1[C@H]1CC(c2cccc(O)c2)=NN1c1ccc(S(N)(=O)=O)cc1 ZINC000095101211 568596121 /nfs/dbraw/zinc/59/61/21/568596121.db2.gz DFQDLBXHNVIEHB-HXUWFJFHSA-N 0 0 411.487 2.437 50 0 HEAARN Cc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)cc1 ZINC000020285023 568597003 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NC(=O)[C@H]1CC(C(=O)N(Cc2ccccn2)c2ccncc2)=NN1c1ccc(F)cc1 ZINC000095456497 568617740 /nfs/dbraw/zinc/61/77/40/568617740.db2.gz YZUSIQCZXJEAKZ-HXUWFJFHSA-N 0 0 418.432 2.269 50 0 HEAARN Cc1csc2ncc(C(=O)N3CCC[C@H](C(=O)NC4CCCCC4)C3)c(=O)n12 ZINC000095463680 568622164 /nfs/dbraw/zinc/62/21/64/568622164.db2.gz DMJCQRIRILEUQD-AWEZNQCLSA-N 0 0 402.520 2.366 50 0 HEAARN O=C(NCCN1CCOCC1)c1ccc(C[S@](=O)Cc2cccc(Cl)c2)o1 ZINC000020515293 568622754 /nfs/dbraw/zinc/62/27/54/568622754.db2.gz MONNPTJESXDMEX-MHZLTWQESA-N 0 0 410.923 2.444 50 0 HEAARN CC(C)OCCCNc1ccc2nnc(CCNC(=O)c3ccccc3F)n2n1 ZINC000020516272 568623691 /nfs/dbraw/zinc/62/36/91/568623691.db2.gz VNBWVELVQOBSQV-UHFFFAOYSA-N 0 0 400.458 2.463 50 0 HEAARN CCOC(=O)C1=C(CSc2cccnn2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000095469122 568625559 /nfs/dbraw/zinc/62/55/59/568625559.db2.gz KNIJDVGDMIHGEP-QGZVFWFLSA-N 0 0 400.460 2.449 50 0 HEAARN O=C(C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCCCc1nc2ccccc2[nH]1 ZINC000095478308 568631783 /nfs/dbraw/zinc/63/17/83/568631783.db2.gz DKGYANBSDVCKSR-IBGZPJMESA-N 0 0 419.485 2.369 50 0 HEAARN COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1nn(C(C)C)c(=O)c2ccccc12 ZINC000095479403 568632578 /nfs/dbraw/zinc/63/25/78/568632578.db2.gz AKKWJVSCUYUAPV-HXUWFJFHSA-N 0 0 407.470 2.420 50 0 HEAARN COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1nn(CC(C)C)c(=O)c2ccccc12 ZINC000095479804 568632891 /nfs/dbraw/zinc/63/28/91/568632891.db2.gz KUARMOJERHWJLM-OAQYLSRUSA-N 0 0 421.497 2.496 50 0 HEAARN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@]1(CC(=O)N2)c2cc(F)ccc2N(C)C1=O ZINC000095480859 568633377 /nfs/dbraw/zinc/63/33/77/568633377.db2.gz XLPHTBCQJOCSSB-FQEVSTJZSA-N 0 0 418.392 2.240 50 0 HEAARN C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1nc(C(C)(C)C)cs1 ZINC000095482675 568634656 /nfs/dbraw/zinc/63/46/56/568634656.db2.gz VJLCGAVRYYMLMT-CYBMUJFWSA-N 0 0 417.539 2.089 50 0 HEAARN COC(=O)C[C@@](C)(NCC(=O)N[C@H](C)c1cc(OC)ccc1OC)c1ccccn1 ZINC000225423114 568636666 /nfs/dbraw/zinc/63/66/66/568636666.db2.gz XLUMFHAVYYDZLC-IVZQSRNASA-N 0 0 415.490 2.344 50 0 HEAARN O=c1[nH]c(=O)n(CCc2ccccc2)c([O-])c1[C@@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000020611543 568637241 /nfs/dbraw/zinc/63/72/41/568637241.db2.gz IGHWPCUWJLETAV-FQEVSTJZSA-N 0 0 402.454 2.201 50 0 biogenic HEAARN COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccs2)CC3)cc1 ZINC000020614744 568637846 /nfs/dbraw/zinc/63/78/46/568637846.db2.gz LKVFTZYQSIFIGB-UHFFFAOYSA-N 0 0 422.528 2.410 50 0 HEAARN CNC(=O)C[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000225488699 568642371 /nfs/dbraw/zinc/64/23/71/568642371.db2.gz AUPMPZKHXGQUSD-GUYCJALGSA-N 0 0 423.922 2.000 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](C)n2nc(CC)n3c4ccoc4cc3c2=O)C1 ZINC000020866217 568646715 /nfs/dbraw/zinc/64/67/15/568646715.db2.gz CKMXCQSSCDXAQR-ZIAGYGMSSA-N 0 0 414.462 2.167 50 0 HEAARN CS(=O)(=O)CC[C@@H](c1nc(C2CCCC2)no1)N1C(=O)c2ccccc2C1=O ZINC000225525859 568647319 /nfs/dbraw/zinc/64/73/19/568647319.db2.gz LUHCESZQPCBABR-HNNXBMFYSA-N 0 0 403.460 2.499 50 0 HEAARN CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(c3nnc(-n4cccc4)s3)C2)CC1 ZINC000020942612 568652849 /nfs/dbraw/zinc/65/28/49/568652849.db2.gz YZOGWSQVDQVOPX-MRXNPFEDSA-N 0 0 417.535 2.347 50 0 HEAARN CC[C@H](Oc1nsnc1N1CCOCC1)C(=O)Nc1cc(OC)ccc1OC ZINC000020946355 568653437 /nfs/dbraw/zinc/65/34/37/568653437.db2.gz ZLXALKCEOSAQDH-AWEZNQCLSA-N 0 0 408.480 2.188 50 0 HEAARN Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C)n1C ZINC000020989795 568655599 /nfs/dbraw/zinc/65/55/99/568655599.db2.gz UWBGJDYKKBXXNS-UHFFFAOYSA-N 0 0 419.503 2.085 50 0 HEAARN O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1 ZINC000020994217 568656298 /nfs/dbraw/zinc/65/62/98/568656298.db2.gz BZHMDEXUIQDRQE-GFCCVEGCSA-N 0 0 419.434 2.300 50 0 HEAARN Cc1nnc(CCNC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)n1C ZINC000225614123 568657264 /nfs/dbraw/zinc/65/72/64/568657264.db2.gz SZMCTQMQYJDASR-PQGQHUGISA-N 0 0 401.555 2.139 50 0 HEAARN COC(=O)c1ccc(CSc2nnc(NC(=O)c3cn(C)nc3OC)s2)o1 ZINC000021011240 568657677 /nfs/dbraw/zinc/65/76/77/568657677.db2.gz XKJXHKWQSYWCQY-UHFFFAOYSA-N 0 0 409.449 2.204 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)N1CCCCC1 ZINC000021022685 568658252 /nfs/dbraw/zinc/65/82/52/568658252.db2.gz HBQUKUJGOIHOQJ-FQEVSTJZSA-N 0 0 419.547 2.151 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NC1CCCC1)N2C(C)=O ZINC000021023550 568658628 /nfs/dbraw/zinc/65/86/28/568658628.db2.gz NIYURJQBGKDPNZ-LJQANCHMSA-N 0 0 407.536 2.054 50 0 HEAARN COc1ccc(OC)c([C@@H](C)NC(=O)CN[C@@H](c2nnc3n2CCC3)C(C)C)c1 ZINC000095941301 568662090 /nfs/dbraw/zinc/66/20/90/568662090.db2.gz ZFOUMNKUMDRYPM-JLTOFOAXSA-N 0 0 401.511 2.406 50 0 HEAARN COc1cc(C(=O)NC[C@@H](NC(=O)c2cc(OC)no2)c2ccc(Cl)cc2)on1 ZINC000225669934 568662463 /nfs/dbraw/zinc/66/24/63/568662463.db2.gz SYPCCXZTOPWOMV-GFCCVEGCSA-N 0 0 420.809 2.234 50 0 HEAARN COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1cc(N(C)C)nc2ccccc21 ZINC000095942931 568662493 /nfs/dbraw/zinc/66/24/93/568662493.db2.gz QJBHFAKEGOAERM-QGZVFWFLSA-N 0 0 401.463 2.162 50 0 HEAARN CN(C)C(=O)COc1ccccc1CNc1ccc(S(=O)(=O)NC(C)(C)C)cn1 ZINC000095943696 568662866 /nfs/dbraw/zinc/66/28/66/568662866.db2.gz JGKFRROUCHSFRB-UHFFFAOYSA-N 0 0 420.535 2.238 50 0 HEAARN Cc1sc(S(N)(=O)=O)cc1NC(=O)NCCc1csc(N2CCCC2)n1 ZINC000095945718 568663658 /nfs/dbraw/zinc/66/36/58/568663658.db2.gz UWXJLERXAWLIKX-UHFFFAOYSA-N 0 0 415.566 2.125 50 0 HEAARN Cc1ccc(C2=NC3(CCN(CC(=O)NCc4ccc(F)cc4)CC3)NC2=O)cc1C ZINC000021089546 568663904 /nfs/dbraw/zinc/66/39/04/568663904.db2.gz FLMNJVMGSAPQMF-UHFFFAOYSA-N 0 0 422.504 2.470 50 0 biogenic HEAARN O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCC[C@@H](c2ncc3n2CCCC3)C1 ZINC000225721462 568668006 /nfs/dbraw/zinc/66/80/06/568668006.db2.gz BHXLFSGSMDTHAH-MRXNPFEDSA-N 0 0 421.501 2.019 50 0 HEAARN CC(=O)N1CCCc2cc(S(=O)(=O)N(C)CC(=O)Nc3ccccc3)ccc21 ZINC000021114142 568668658 /nfs/dbraw/zinc/66/86/58/568668658.db2.gz FIPZKPATSLXRAD-UHFFFAOYSA-N 0 0 401.488 2.245 50 0 HEAARN Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000021146621 568671013 /nfs/dbraw/zinc/67/10/13/568671013.db2.gz UELBXPPMZZTGBI-UHFFFAOYSA-N 0 0 423.878 2.239 50 0 HEAARN CC(C)(C)OC(=O)[C@@H]1CCCCN1C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O ZINC000095976358 568673104 /nfs/dbraw/zinc/67/31/04/568673104.db2.gz OAKCYFKOVYBUJW-KRWDZBQOSA-N 0 0 408.520 2.345 50 0 HEAARN CC(=O)N1CCCC[C@H]1C(=O)OCc1coc(-c2ccc(S(C)(=O)=O)cc2)n1 ZINC000095976745 568673360 /nfs/dbraw/zinc/67/33/60/568673360.db2.gz RWQNRVSDUBGSIP-KRWDZBQOSA-N 0 0 406.460 2.189 50 0 HEAARN CCCc1cc(=O)n2nc(N(C)CC(=O)NCc3ccc(OCC)cc3)sc2n1 ZINC000021165576 568674700 /nfs/dbraw/zinc/67/47/00/568674700.db2.gz KQNIDLPYYVQDHA-UHFFFAOYSA-N 0 0 415.519 2.255 50 0 HEAARN O=C(Nc1c[nH]nc1[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1)C1CCCC1 ZINC000096000400 568681158 /nfs/dbraw/zinc/68/11/58/568681158.db2.gz LLONGCGCHCXCNN-INIZCTEOSA-N 0 0 409.556 2.449 50 0 HEAARN Cc1nc2c([nH]1)C[C@H](C(=O)N1CCN(CC(=O)Nc3ccccc3Cl)CC1)CC2 ZINC000096003925 568682098 /nfs/dbraw/zinc/68/20/98/568682098.db2.gz ZZSSGWALAKDYLA-OAHLLOKOSA-N 0 0 415.925 2.259 50 0 HEAARN O=C(CCNC(=O)c1ccc(I)cc1)NCc1ccccn1 ZINC000096012235 568684459 /nfs/dbraw/zinc/68/44/59/568684459.db2.gz SXHOEYCEXHBCFV-UHFFFAOYSA-N 0 0 409.227 2.123 50 0 HEAARN O=C(Cn1c(=O)oc2ccccc21)N1CCC[C@H]1CS(=O)(=O)c1ccccc1 ZINC000096025532 568686243 /nfs/dbraw/zinc/68/62/43/568686243.db2.gz QRJGZYFLJWLRIR-HNNXBMFYSA-N 0 0 400.456 2.059 50 0 HEAARN O=C(CCc1nc(CSc2nnc(-c3ccncc3)o2)no1)Nc1nncs1 ZINC000021355701 568688216 /nfs/dbraw/zinc/68/82/16/568688216.db2.gz KKSMHBBPKLISPJ-UHFFFAOYSA-N 0 0 416.448 2.230 50 0 HEAARN O=C(COc1ccccc1F)NCCn1nc(-c2cccs2)n(C2CC2)c1=O ZINC000096096634 568689015 /nfs/dbraw/zinc/68/90/15/568689015.db2.gz GWAKDXWXSYSQBV-UHFFFAOYSA-N 0 0 402.451 2.443 50 0 HEAARN CN1CCOc2ccc(NS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)cc2C1=O ZINC000096098406 568689631 /nfs/dbraw/zinc/68/96/31/568689631.db2.gz LBUIZCIPNXANHK-RBZFPXEDSA-N 0 0 406.504 2.288 50 0 HEAARN COc1ccc(-c2nn(CCCC(=O)N3C[C@@H](C)O[C@@H](C)C3)c(=O)cc2OC)cc1 ZINC000096100921 568690905 /nfs/dbraw/zinc/69/09/05/568690905.db2.gz DADGIAIUOXBWNX-IYBDPMFKSA-N 0 0 415.490 2.344 50 0 HEAARN COc1ccc(-c2nn(CCCC(=O)N3C[C@@H](C)O[C@H](C)C3)c(=O)cc2OC)cc1 ZINC000096100923 568690940 /nfs/dbraw/zinc/69/09/40/568690940.db2.gz DADGIAIUOXBWNX-HZPDHXFCSA-N 0 0 415.490 2.344 50 0 HEAARN COc1ccc(-c2nn([C@H](C)C(=O)N3C[C@@H](C)O[C@@H](C)C3)c(=O)cc2OC)cc1 ZINC000096101061 568691190 /nfs/dbraw/zinc/69/11/90/568691190.db2.gz WSJDPNHONULBHO-QLFBSQMISA-N 0 0 401.463 2.124 50 0 HEAARN Cn1c(CCNC(=O)[C@H]2CCCN(c3nnc4ccccn43)C2)nc2ccccc21 ZINC000096102155 568691557 /nfs/dbraw/zinc/69/15/57/568691557.db2.gz FAGOZABKCSPJMQ-INIZCTEOSA-N 0 0 403.490 2.191 50 0 HEAARN CO[C@H](CNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CC2)c1ccccc1C ZINC000096105112 568692336 /nfs/dbraw/zinc/69/23/36/568692336.db2.gz FGTZGVAIWNEHLZ-LJQANCHMSA-N 0 0 400.500 2.496 50 0 HEAARN O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000096115450 568694898 /nfs/dbraw/zinc/69/48/98/568694898.db2.gz ZTZXMSCMURKUFN-ZQIUZPCESA-N 0 0 418.498 2.199 50 0 biogenic HEAARN CCn1cc(C(=O)NCC(=O)c2cccc(OC)c2)c(=O)c2cc3c(cc21)OCO3 ZINC000096115927 568695529 /nfs/dbraw/zinc/69/55/29/568695529.db2.gz ZDHJKTBAZGCITI-UHFFFAOYSA-N 0 0 408.410 2.371 50 0 biogenic HEAARN CSCC[C@H](NC(=O)[C@H]1CCCN(c2ncccn2)C1)c1nnc2ccccn21 ZINC000096116595 568696060 /nfs/dbraw/zinc/69/60/60/568696060.db2.gz NLQGEFPMTIRYKR-HOTGVXAUSA-N 0 0 411.535 2.346 50 0 HEAARN COC(=O)c1nc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3OC)C2)sc1C ZINC000096118710 568698405 /nfs/dbraw/zinc/69/84/05/568698405.db2.gz YVDLSMMJDJMRHF-AWEZNQCLSA-N 0 0 417.487 2.276 50 0 HEAARN Cc1nnsc1C(=O)N1CCC(CNC(=O)c2cncc(Br)c2)CC1 ZINC000096120387 568699307 /nfs/dbraw/zinc/69/93/07/568699307.db2.gz VFGNXFJCKGHCLY-UHFFFAOYSA-N 0 0 424.324 2.286 50 0 HEAARN COc1ccccc1-c1ccc(=O)n(CN2CCn3nc(C(F)(F)F)nc3C2)n1 ZINC000096125520 568701454 /nfs/dbraw/zinc/70/14/54/568701454.db2.gz XQHWQSUCWBAKOH-UHFFFAOYSA-N 0 0 406.368 2.003 50 0 HEAARN COCCCNC(=O)[C@H]1CN(C(=O)C(C)C)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000096211386 568704595 /nfs/dbraw/zinc/70/45/95/568704595.db2.gz SOKPUVVEZWFYMA-IRXDYDNUSA-N 0 0 422.522 2.063 50 0 HEAARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000096222244 568705424 /nfs/dbraw/zinc/70/54/24/568705424.db2.gz AEBXAHKXFJMODF-INIZCTEOSA-N 0 0 422.420 2.004 50 0 biogenic HEAARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCC2CCCC2)n1 ZINC000096221958 568705555 /nfs/dbraw/zinc/70/55/55/568705555.db2.gz WYQCAUHMWUSOGB-INIZCTEOSA-N 0 0 410.478 2.397 50 0 biogenic HEAARN CCCN1C(=O)c2cc(C(=O)NCCC(C)C)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021531038 568710740 /nfs/dbraw/zinc/71/07/40/568710740.db2.gz FZWDJLKVYZLNKB-JOCHJYFZSA-N 0 0 417.554 2.342 50 0 HEAARN COCCNC(=O)[C@@H]1CN(C(=O)C2CCCC2)C[C@H]1c1ccc(OC)cc1OC ZINC000096279896 568717805 /nfs/dbraw/zinc/71/78/05/568717805.db2.gz APHNCZRSVKBZIQ-RBUKOAKNSA-N 0 0 404.507 2.199 50 0 HEAARN COc1cc(NC(=O)/C=C\c2ccc(OCC(N)=O)cc2)ccc1N1CCCC1=O 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ZINC000004287186 568959341 /nfs/dbraw/zinc/95/93/41/568959341.db2.gz RQFZVUJVRCKGHG-INIZCTEOSA-N 0 0 416.499 2.137 50 0 HEAARN COc1ccc2c(c1)C[C@H](C(=O)NCCN1CCN(c3ccccc3F)CC1)CO2 ZINC000059560460 568959597 /nfs/dbraw/zinc/95/95/97/568959597.db2.gz IWXGYLNTYKUXBD-SFHVURJKSA-N 0 0 413.493 2.324 50 0 HEAARN O=C(COC(=O)c1cc(Br)ccc1O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000012786908 568960341 /nfs/dbraw/zinc/96/03/41/568960341.db2.gz FAYGETUARZMOCW-UHFFFAOYSA-N 0 0 406.192 2.120 50 0 HEAARN O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc2c(c1)OCCO2 ZINC000015669697 568961176 /nfs/dbraw/zinc/96/11/76/568961176.db2.gz YQSSHVVXWXLULQ-UHFFFAOYSA-N 0 0 421.409 2.091 50 0 HEAARN COc1ccc(NC(=O)c2cncc(Br)c2)cc1S(=O)(=O)N(C)C ZINC000007978509 568963186 /nfs/dbraw/zinc/96/31/86/568963186.db2.gz UFTNPQSUHWYPBU-UHFFFAOYSA-N 0 0 414.281 2.355 50 0 HEAARN C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O ZINC000007979291 568963306 /nfs/dbraw/zinc/96/33/06/568963306.db2.gz NKBWELYCMHKOGR-QHCPKHFHSA-N 0 0 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CC[C@]1(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292137 569217843 /nfs/dbraw/zinc/21/78/43/569217843.db2.gz ORBUIWKZFHKFJQ-SFHVURJKSA-N 0 0 417.934 2.051 50 0 HEAARN CC(C)Cn1c2cnccc2nc(N2CCN(C(=O)NCc3ccco3)CC2)c1=O ZINC000065292848 569218422 /nfs/dbraw/zinc/21/84/22/569218422.db2.gz YBCQEZMKTAHJOO-UHFFFAOYSA-N 0 0 410.478 2.072 50 0 HEAARN COCCCNC(=O)CN(C)c1nc2c(s1)c(C)nn2-c1ccc(OC)cc1 ZINC000065293936 569218493 /nfs/dbraw/zinc/21/84/93/569218493.db2.gz OWKDTKGFINTECP-UHFFFAOYSA-N 0 0 403.508 2.388 50 0 HEAARN C[C@H]1CCCN(c2ccn3c(nn(CC(=O)Nc4cc(F)cc(F)c4)c3=O)n2)C1 ZINC000065307992 569220050 /nfs/dbraw/zinc/22/00/50/569220050.db2.gz FHMDAUHKYGVZGR-LBPRGKRZSA-N 0 0 402.405 2.044 50 0 HEAARN Cc1ccc(CNC(=O)Cn2nc3nc(Nc4ccc(F)cc4)ccn3c2=O)cc1 ZINC000065308135 569220196 /nfs/dbraw/zinc/22/01/96/569220196.db2.gz WPMIYFFROHMISW-UHFFFAOYSA-N 0 0 406.421 2.399 50 0 HEAARN O=C(CSc1ccncc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000007106729 569220315 /nfs/dbraw/zinc/22/03/15/569220315.db2.gz FOWKYOZWDMBSBD-UHFFFAOYSA-N 0 0 417.556 2.196 50 0 HEAARN CCCCn1c2nn(CC(=O)NC3CCCCC3)c(=O)n2c2ccsc2c1=O ZINC000065305297 569220456 /nfs/dbraw/zinc/22/04/56/569220456.db2.gz WPVSJYXAGRDGTO-UHFFFAOYSA-N 0 0 403.508 2.121 50 0 HEAARN COc1ccccc1CNC(=O)CN1c2ccc(F)cc2C(=O)N2CCC[C@@H]2C1=O ZINC000065306833 569220833 /nfs/dbraw/zinc/22/08/33/569220833.db2.gz CZDKHAGZDQYQPR-GOSISDBHSA-N 0 0 411.433 2.102 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 ZINC000036707997 569222091 /nfs/dbraw/zinc/22/20/91/569222091.db2.gz QHIMJVCVNWHXQV-UHFFFAOYSA-N 0 0 413.503 2.028 50 0 HEAARN COc1cc(C(=O)N2CCN(c3nnc4cccc(C)n43)CC2)cc(OC)c1OC ZINC000065313256 569222433 /nfs/dbraw/zinc/22/24/33/569222433.db2.gz CSZAOTPGAXPEJX-UHFFFAOYSA-N 0 0 411.462 2.026 50 0 HEAARN O=C(NCc1cccnc1)[C@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1 ZINC000065313969 569222982 /nfs/dbraw/zinc/22/29/82/569222982.db2.gz PSZRRRGRGRDQDD-FQEVSTJZSA-N 0 0 403.486 2.219 50 0 HEAARN O=C(NCCc1ccccn1)[C@@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1 ZINC000065314014 569223122 /nfs/dbraw/zinc/22/31/22/569223122.db2.gz LGURGKIVUFDAHJ-HXUWFJFHSA-N 0 0 417.513 2.262 50 0 HEAARN Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCCCN2CCCCCC2=O)C(C)C)cc1 ZINC000036702788 569223380 /nfs/dbraw/zinc/22/33/80/569223380.db2.gz YVXGQTRZZBBGIX-FQEVSTJZSA-N 0 0 423.579 2.207 50 0 HEAARN O=C(Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1)N1CCn2c3ccccc3nc21 ZINC000036709239 569223914 /nfs/dbraw/zinc/22/39/14/569223914.db2.gz AQQVJFMQXGVJRN-UHFFFAOYSA-N 0 0 420.454 2.023 50 0 HEAARN COc1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)c(OC)c1 ZINC000238900301 569227859 /nfs/dbraw/zinc/22/78/59/569227859.db2.gz ISAPGELEXPYRBC-ORDFZIBCSA-N 0 0 409.435 2.039 50 0 HEAARN CC(=O)N[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccco3)OC[C@H]2O[C@H]1Oc1ccccc1Cl ZINC000238900289 569227881 /nfs/dbraw/zinc/22/78/81/569227881.db2.gz IOTAOIMWBQMEAL-YLXRRXKZSA-N 0 0 409.822 2.017 50 0 HEAARN Cc1cccc(C)c1OC[C@@H](O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O ZINC000007206535 569228783 /nfs/dbraw/zinc/22/87/83/569228783.db2.gz PFMKDTQLZDVLKB-KSFYIVLOSA-N 0 0 412.442 2.239 50 0 HEAARN CCCn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)ccc1=O ZINC000036822037 569229458 /nfs/dbraw/zinc/22/94/58/569229458.db2.gz BUWCAJPWCMURTG-UHFFFAOYSA-N 0 0 424.910 2.344 50 0 HEAARN C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NC[C@@H]2CCCO2)C1=O ZINC000036875967 569230998 /nfs/dbraw/zinc/23/09/98/569230998.db2.gz CMEMUDVGBTUQEI-APPDUMDISA-N 0 0 400.262 2.056 50 0 HEAARN CNS(=O)(=O)c1cc(NC(=O)c2ccc(CN3CCCC3=O)cc2)ccc1C ZINC000007273340 569231618 /nfs/dbraw/zinc/23/16/18/569231618.db2.gz PRVBROIQXDSIQJ-UHFFFAOYSA-N 0 0 401.488 2.278 50 0 HEAARN NC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 ZINC000007327699 569233692 /nfs/dbraw/zinc/23/36/92/569233692.db2.gz GPFOPHAABPBWGR-HNNXBMFYSA-N 0 0 403.483 2.378 50 0 HEAARN CCOC(=O)c1cnn(-c2cccc(NC(=O)N[C@@H](C)CN3CCCC3=O)c2)c1C ZINC000065565403 569234329 /nfs/dbraw/zinc/23/43/29/569234329.db2.gz JPULASDREPKGAT-AWEZNQCLSA-N 0 0 413.478 2.490 50 0 HEAARN CC(=O)c1ccc(S(=O)(=O)N2CC(Oc3cc(C)n(C4CC4)c(=O)c3)C2)cc1 ZINC000240002258 569239285 /nfs/dbraw/zinc/23/92/85/569239285.db2.gz PQEVNDYSXFZXOA-UHFFFAOYSA-N 0 0 402.472 2.146 50 0 HEAARN O=C(NC[C@H](O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C(F)(F)F ZINC000240067786 569239884 /nfs/dbraw/zinc/23/98/84/569239884.db2.gz SBRGTMXKDQTFLM-AWEZNQCLSA-N 0 0 410.348 2.265 50 0 HEAARN CCc1ncnc(O[C@H]2CCN(C(=O)CNC(=O)OCc3ccccc3)C2)c1F ZINC000240122707 569240155 /nfs/dbraw/zinc/24/01/55/569240155.db2.gz WHRALTUBZYAPOV-HNNXBMFYSA-N 0 0 402.426 2.084 50 0 HEAARN C[C@H](C(=O)Nc1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000037208928 569240264 /nfs/dbraw/zinc/24/02/64/569240264.db2.gz OTBBAWCXHJFKHR-MRXNPFEDSA-N 0 0 405.495 2.300 50 0 HEAARN CC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1)c1ccccc1 ZINC000037212961 569240452 /nfs/dbraw/zinc/24/04/52/569240452.db2.gz KCGHDAKUNITQMW-QFIPXVFZSA-N 0 0 422.529 2.345 50 0 HEAARN Cc1cccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)CC2)c1 ZINC000037210505 569240501 /nfs/dbraw/zinc/24/05/01/569240501.db2.gz LQCSNDYPZKYDOX-WSTZPKSXSA-N 0 0 407.580 2.242 50 0 HEAARN CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)Cc1csc(C)n1 ZINC000170599247 569242678 /nfs/dbraw/zinc/24/26/78/569242678.db2.gz IPOCOYUWDWOPJA-UHFFFAOYSA-N 0 0 410.521 2.200 50 0 HEAARN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(c2nnc(C(F)(F)F)s2)CC1 ZINC000170604646 569243981 /nfs/dbraw/zinc/24/39/81/569243981.db2.gz KFJFPAYPEZSUBZ-SNVBAGLBSA-N 0 0 417.413 2.007 50 0 HEAARN Cc1cc(C)n(-c2nnc(SCC(=O)Nc3ccccc3OC(F)F)n2N)n1 ZINC000007530442 569246142 /nfs/dbraw/zinc/24/61/42/569246142.db2.gz UYWVJTBPDQHTKZ-UHFFFAOYSA-N 0 0 409.422 2.127 50 0 HEAARN O=C(c1n[nH]c2c1CCCCC2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000170625672 569250205 /nfs/dbraw/zinc/25/02/05/569250205.db2.gz HXKTWCXGUUYSEB-UHFFFAOYSA-N 0 0 422.938 2.479 50 0 HEAARN C[C@]12CCC(=O)N1[C@H](C(=O)N[C@@H]1CCN(c3ccccc3OC(F)F)C1)CS2 ZINC000170629505 569250840 /nfs/dbraw/zinc/25/08/40/569250840.db2.gz IOFYKYXRABBAMR-UHYGZKCKSA-N 0 0 411.474 2.437 50 0 HEAARN Cc1cccc(OCCNC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1 ZINC000009869164 569251150 /nfs/dbraw/zinc/25/11/50/569251150.db2.gz HENXAYSSVXEZQE-UHFFFAOYSA-N 0 0 421.494 2.229 50 0 HEAARN O=c1cc(CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)nc2sccn21 ZINC000010029435 569253019 /nfs/dbraw/zinc/25/30/19/569253019.db2.gz TUTHQOBAPGROKZ-UHFFFAOYSA-N 0 0 408.468 2.471 50 0 HEAARN Cn1cnnc1SCc1cc(=O)c(OCC(=O)Nc2ccc(F)cc2F)co1 ZINC000010220389 569253370 /nfs/dbraw/zinc/25/33/70/569253370.db2.gz UVIMZJUBWCBXJH-UHFFFAOYSA-N 0 0 408.386 2.356 50 0 HEAARN COc1cccc2cc(-c3nnc(NC(=O)[C@H]4CCCCN4S(C)(=O)=O)o3)oc21 ZINC000013793225 569257697 /nfs/dbraw/zinc/25/76/97/569257697.db2.gz FHVDHXZYBRQVAL-GFCCVEGCSA-N 0 0 420.447 2.244 50 0 HEAARN CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)C1 ZINC000013790083 569257713 /nfs/dbraw/zinc/25/77/13/569257713.db2.gz RQJZSOAJCLIWQW-GFCCVEGCSA-N 0 0 409.489 2.149 50 0 HEAARN COc1ccc(-c2cc(=O)n(CC(=O)N3CCN(c4ccccc4F)CC3)cn2)cc1 ZINC000013807137 569257945 /nfs/dbraw/zinc/25/79/45/569257945.db2.gz WNPYASOOLLUGPX-UHFFFAOYSA-N 0 0 422.460 2.407 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(C5CC5)n4n3)CC2)cc1C ZINC000013848505 569258037 /nfs/dbraw/zinc/25/80/37/569258037.db2.gz VGKOTENMENQABB-UHFFFAOYSA-N 0 0 412.519 2.129 50 0 HEAARN CC(=O)N[C@H]1[C@@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1Oc1ccccc1Cl ZINC000250756751 569258271 /nfs/dbraw/zinc/25/82/71/569258271.db2.gz MJADHBWXMYTWOV-ZWJPJJENSA-N 0 0 419.861 2.424 50 0 HEAARN CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1n[nH]c(-c3cccs3)n1)C2=O ZINC000014136511 569258703 /nfs/dbraw/zinc/25/87/03/569258703.db2.gz SLXARMBCXCKETC-UHFFFAOYSA-N 0 0 420.520 2.157 50 0 HEAARN C[C@@H]1CCC[C@@H](NC(=O)CNC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)[C@@H]1C ZINC000251754830 569261020 /nfs/dbraw/zinc/26/10/20/569261020.db2.gz JXDLLZKJJIQKJX-HSFUPAIVSA-N 0 0 416.591 2.083 50 0 HEAARN COCCCS(=O)(=O)NCC(=O)N[C@@H](c1ccccc1)c1ccc(C)c(C)c1 ZINC000089643193 569261729 /nfs/dbraw/zinc/26/17/29/569261729.db2.gz DXVYDAWVWLUCMW-NRFANRHFSA-N 0 0 404.532 2.465 50 0 HEAARN Cc1cccc(C)c1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000089688808 569262440 /nfs/dbraw/zinc/26/24/40/569262440.db2.gz UZPFCTZTYIFYFB-UHFFFAOYSA-N 0 0 405.495 2.388 50 0 HEAARN O=C(CNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCO[C@H](c2ccccc2)C1 ZINC000016847511 569265267 /nfs/dbraw/zinc/26/52/67/569265267.db2.gz OSRBJWMXTBZBOR-NRFANRHFSA-N 0 0 414.527 2.444 50 0 HEAARN NC(=O)C1CCN(C(=O)CCc2csc(NC(=O)Nc3ccccc3)n2)CC1 ZINC000016848947 569265518 /nfs/dbraw/zinc/26/55/18/569265518.db2.gz BHOAEBMEUINVGD-UHFFFAOYSA-N 0 0 401.492 2.444 50 0 HEAARN O=C(Cn1c(=O)oc2ccc(NC(=O)[C@H]3CCCc4c[nH]nc43)cc21)N1CCCCC1 ZINC000089807357 569266199 /nfs/dbraw/zinc/26/61/99/569266199.db2.gz GFBMTTGUEVMYJW-INIZCTEOSA-N 0 0 423.473 2.389 50 0 HEAARN COc1ccc(Cn2c(=O)[nH]c([O-])c([C@@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2=O)cc1 ZINC000016956695 569268466 /nfs/dbraw/zinc/26/84/66/569268466.db2.gz UDSNPDRITUGCKL-FQEVSTJZSA-N 0 0 418.453 2.016 50 0 biogenic HEAARN COc1ccccc1CNC(=O)c1cn(C)c2c1[nH]c(=O)n(-c1ccc(C)cc1)c2=O ZINC000017052051 569272636 /nfs/dbraw/zinc/27/26/36/569272636.db2.gz OZMOWIJZKOKIIT-UHFFFAOYSA-N 0 0 418.453 2.265 50 0 HEAARN O=S(=O)(NCCOc1ccc(-c2ccccc2)nn1)c1ccc2c(c1)OCCO2 ZINC000017192096 569276503 /nfs/dbraw/zinc/27/65/03/569276503.db2.gz XYVQPSOOWXXTCO-UHFFFAOYSA-N 0 0 413.455 2.272 50 0 HEAARN CCCC1=C(C(=O)OCC)[C@@]2(C(=O)N1)c1ccccc1OC(N)=C2C(=O)OC(C)C ZINC000001077971 569277188 /nfs/dbraw/zinc/27/71/88/569277188.db2.gz JZXOVVGWOURNMW-QFIPXVFZSA-N 0 0 414.458 2.186 50 0 HEAARN CCc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 ZINC000006258693 569279741 /nfs/dbraw/zinc/27/97/41/569279741.db2.gz VAYIZOCMOAHMBM-UHFFFAOYSA-N 0 0 415.515 2.354 50 0 HEAARN CC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1 ZINC000006742112 569280163 /nfs/dbraw/zinc/28/01/63/569280163.db2.gz UFRBKDLTJMHKGY-UHFFFAOYSA-N 0 0 415.515 2.362 50 0 HEAARN COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000002101874 569281566 /nfs/dbraw/zinc/28/15/66/569281566.db2.gz XSEXMNPEFWBCOD-LSDHHAIUSA-N 0 0 420.469 2.174 50 0 biogenic HEAARN C[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)CS[C@H]3CCS(=O)(=O)C3)n2)C1 ZINC000252452999 569286368 /nfs/dbraw/zinc/28/63/68/569286368.db2.gz UZVDMPJEMKGGDB-GUTXKFCHSA-N 0 0 417.622 2.480 50 0 HEAARN COc1cc(C(C)=O)ccc1OC[C@H](O)CN(C)C[C@H]1COc2ccccc2O1 ZINC000252458608 569286595 /nfs/dbraw/zinc/28/65/95/569286595.db2.gz WRNATTFOYCJVFZ-MSOLQXFVSA-N 0 0 401.459 2.409 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c([O-])[nH]c(=O)n(-c2ccc(F)cc2)c1=O ZINC000002130324 569287194 /nfs/dbraw/zinc/28/71/94/569287194.db2.gz ZJAOOEFPTNWAPN-IBGZPJMESA-N 0 0 422.416 2.096 50 0 biogenic HEAARN C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](C(C)(C)C)C2)n1C[C@@H]1CCCCO1 ZINC000252479512 569288938 /nfs/dbraw/zinc/28/89/38/569288938.db2.gz BGRGKHFPSGMVHJ-JYJNAYRXSA-N 0 0 413.588 2.330 50 0 HEAARN O=C(CCN[C@@H](c1cn[nH]n1)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 ZINC000252485116 569289177 /nfs/dbraw/zinc/28/91/77/569289177.db2.gz GNQQMAOZMLRHJO-JOCHJYFZSA-N 0 0 408.481 2.362 50 0 HEAARN Cc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCC(=O)OC3CCCCC3)C2=O)cc1 ZINC000252489088 569289435 /nfs/dbraw/zinc/28/94/35/569289435.db2.gz JFCLVWJQDPCQAN-QFIPXVFZSA-N 0 0 415.490 2.144 50 0 HEAARN COCCn1c2ccccc2nc1[C@@H](C)NC(=O)Cc1nn(C)c(=O)c2ccccc12 ZINC000252488791 569289448 /nfs/dbraw/zinc/28/94/48/569289448.db2.gz IZCAYQURTRJGIQ-OAHLLOKOSA-N 0 0 419.485 2.350 50 0 HEAARN CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000252496527 569291011 /nfs/dbraw/zinc/29/10/11/569291011.db2.gz PKMNHAXEJMAOMY-ZIBATOQPSA-N 0 0 423.311 2.202 50 0 HEAARN O=C1COc2cc(S(=O)(=O)NC[C@H]3Cc4ccccc43)c(Br)cc2N1 ZINC000170644155 569291618 /nfs/dbraw/zinc/29/16/18/569291618.db2.gz RDCUCOUPZQAEGH-LLVKDONJSA-N 0 0 423.288 2.398 50 0 HEAARN O=C(C[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCc1ccc(O)cc1 ZINC000252537419 569293085 /nfs/dbraw/zinc/29/30/85/569293085.db2.gz LCXGHVGRJDBQLG-HXUWFJFHSA-N 0 0 420.469 2.290 50 0 HEAARN COC(=O)c1nc(NC(=O)CC[C@H]2NC(=O)N(Cc3ccccc3)C2=O)sc1C ZINC000252540412 569293354 /nfs/dbraw/zinc/29/33/54/569293354.db2.gz PJQBWTQHWNTHMQ-CYBMUJFWSA-N 0 0 416.459 2.282 50 0 HEAARN COc1ccc2c(ccn2CCNC(=O)CC[C@H]2NC(=O)N(Cc3ccco3)C2=O)c1 ZINC000252549048 569294033 /nfs/dbraw/zinc/29/40/33/569294033.db2.gz QQPDDCCOFSMKSD-GOSISDBHSA-N 0 0 424.457 2.464 50 0 HEAARN O=C(Nc1cccc(CS(=O)(=O)N2CCCCC2)c1)[C@@H]1CO[C@H]2C=CC=C[C@H]2O1 ZINC000252586586 569294855 /nfs/dbraw/zinc/29/48/55/569294855.db2.gz RBCHDPZKMSJUGK-ZCNNSNEGSA-N 0 0 418.515 2.219 50 0 HEAARN CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)c1 ZINC000007654459 569299128 /nfs/dbraw/zinc/29/91/28/569299128.db2.gz ILRDJIMPJCOJTK-UHFFFAOYSA-N 0 0 403.412 2.072 50 0 HEAARN CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc3c(c2)OCCO3)N(C)N1 ZINC000007716595 569301920 /nfs/dbraw/zinc/30/19/20/569301920.db2.gz IZXUYOCVUYFIBU-PMACEKPBSA-N 0 0 418.453 2.003 50 0 HEAARN O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCO2 ZINC000007718620 569302232 /nfs/dbraw/zinc/30/22/32/569302232.db2.gz BUNXUMRWPLUHGF-QGZVFWFLSA-N 0 0 405.410 2.285 50 0 HEAARN O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCO2 ZINC000007718621 569302273 /nfs/dbraw/zinc/30/22/73/569302273.db2.gz BUNXUMRWPLUHGF-KRWDZBQOSA-N 0 0 405.410 2.285 50 0 HEAARN CCNC(=O)c1cnc(N2CCN(c3cc(Cl)ccc3OC)CC2)nc1OC ZINC000037524359 569303468 /nfs/dbraw/zinc/30/34/68/569303468.db2.gz FZSISZBVIUMAFP-UHFFFAOYSA-N 0 0 405.886 2.224 50 0 HEAARN CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1ccccc1 ZINC000007779214 569309107 /nfs/dbraw/zinc/30/91/07/569309107.db2.gz GROMUJCOLINITE-GOSISDBHSA-N 0 0 416.499 2.485 50 0 HEAARN COc1cc(CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc(OC)c1OC ZINC000007782569 569310179 /nfs/dbraw/zinc/31/01/79/569310179.db2.gz FSOHMFQASAKYCN-UHFFFAOYSA-N 0 0 422.503 2.452 50 0 HEAARN CCn1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1N1CCOCC1 ZINC000007788692 569310558 /nfs/dbraw/zinc/31/05/58/569310558.db2.gz XZJIDFUHERWETC-UHFFFAOYSA-N 0 0 405.528 2.177 50 0 HEAARN Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1 ZINC000007815412 569312768 /nfs/dbraw/zinc/31/27/68/569312768.db2.gz JNYZVXINNBWYKL-AWEZNQCLSA-N 0 0 400.508 2.284 50 0 HEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccncc3)c(=O)n2[C@H]1c1cccs1 ZINC000252676430 569319524 /nfs/dbraw/zinc/31/95/24/569319524.db2.gz XBOLZFRGPNSLCT-KRWDZBQOSA-N 0 0 411.508 2.255 50 0 HEAARN C[C@H](C(=O)OC(C)(C)C)N1CCC[C@H]1COC(=O)C1CCN(C(=O)N(C)C)CC1 ZINC000252674776 569319529 /nfs/dbraw/zinc/31/95/29/569319529.db2.gz SNDKSZWBFBQEFB-WBVHZDCISA-N 0 0 411.543 2.118 50 0 HEAARN CN(CC(=O)Nc1sc2c(c1C(N)=O)CCC2)CC(=O)Nc1ccccc1Cl ZINC000007913704 569321688 /nfs/dbraw/zinc/32/16/88/569321688.db2.gz PKMHVLRLFNWGPG-UHFFFAOYSA-N 0 0 420.922 2.498 50 0 HEAARN NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)cc1 ZINC000002265233 569325575 /nfs/dbraw/zinc/32/55/75/569325575.db2.gz UNWRLACYTBLIHO-UHFFFAOYSA-N 0 0 402.867 2.142 50 0 HEAARN O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000007921836 569327176 /nfs/dbraw/zinc/32/71/76/569327176.db2.gz ULDXJQCDSGFOJD-UHFFFAOYSA-N 0 0 402.447 2.135 50 0 HEAARN O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccoc1)N1CCSCC1 ZINC000253394525 569365158 /nfs/dbraw/zinc/36/51/58/569365158.db2.gz BFZBMPLETKWQOA-KRWDZBQOSA-N 0 0 407.923 2.456 50 0 HEAARN COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NCc1ccc3c(c1)OCO3)C=C2 ZINC000253414393 569367036 /nfs/dbraw/zinc/36/70/36/569367036.db2.gz XIYBELKAWWEAQU-UHFFFAOYSA-N 0 0 424.453 2.494 50 0 biogenic HEAARN COC(=O)[C@@]1(c2ccccc2)CCN(C(=O)c2cc(N3CCNC3=O)ccc2F)C1 ZINC000253419160 569367668 /nfs/dbraw/zinc/36/76/68/569367668.db2.gz ASSMPHRQWSHZOA-QFIPXVFZSA-N 0 0 411.433 2.312 50 0 HEAARN COc1cc(Br)c(CN[C@@H]2CCCN(c3nccn(C)c3=O)C2)cc1O ZINC000253429902 569368626 /nfs/dbraw/zinc/36/86/26/569368626.db2.gz HCSKCALYXBJPSB-CYBMUJFWSA-N 0 0 423.311 2.016 50 0 HEAARN O=C(CN1CCCC[C@@H]1c1nc(=O)[nH][nH]1)Nc1ccnn1Cc1ccccc1Cl ZINC000253431677 569369691 /nfs/dbraw/zinc/36/96/91/569369691.db2.gz WUBIMBCVHQQLSS-OAHLLOKOSA-N 0 0 415.885 2.162 50 0 HEAARN Cn1c2nc(Sc3ncccn3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000002363831 569387390 /nfs/dbraw/zinc/38/73/90/569387390.db2.gz JVHHMZHBZJFENR-UHFFFAOYSA-N 0 0 414.878 2.077 50 0 HEAARN Cn1ccnc1[C@H](NC(=O)C[C@@H]1NC(=O)N(c2ccccc2)C1=O)c1ccccc1 ZINC000253406980 569388917 /nfs/dbraw/zinc/38/89/17/569388917.db2.gz JKNYPYNIXJZJSB-PKOBYXMFSA-N 0 0 403.442 2.141 50 0 HEAARN C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(=O)N(C)C1CCCCC1 ZINC000012811170 569403704 /nfs/dbraw/zinc/40/37/04/569403704.db2.gz DPWDQTVLBQBFRT-ZIAGYGMSSA-N 0 0 414.499 2.215 50 0 HEAARN NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 ZINC000012769612 569403328 /nfs/dbraw/zinc/40/33/28/569403328.db2.gz KCYPTVDIQVQITB-RTGRKSDTSA-N 0 0 413.499 2.225 50 0 HEAARN Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)no1 ZINC000012897362 569404779 /nfs/dbraw/zinc/40/47/79/569404779.db2.gz RAPAGQRQJCEFGK-OYWYANMWSA-N 0 0 418.453 2.110 50 0 HEAARN COc1ccc(CC(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)c(OC)c1 ZINC000012989730 569406147 /nfs/dbraw/zinc/40/61/47/569406147.db2.gz QSQYXJPBNVSDIJ-UHFFFAOYSA-N 0 0 411.502 2.338 50 0 HEAARN C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(C)CC(=O)Nc1cccc(F)c1 ZINC000012992676 569406176 /nfs/dbraw/zinc/40/61/76/569406176.db2.gz XEJZBVPMVWDFKV-GOSISDBHSA-N 0 0 412.509 2.429 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1ccccc1F ZINC000013015717 569407345 /nfs/dbraw/zinc/40/73/45/569407345.db2.gz SUOPJALXSUYRRL-UHFFFAOYSA-N 0 0 408.451 2.109 50 0 HEAARN C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000013040303 569407881 /nfs/dbraw/zinc/40/78/81/569407881.db2.gz FLKSSNCGXCXZMH-YJBOKZPZSA-N 0 0 413.971 2.341 50 0 HEAARN C[C@@H](OC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)C(N)=O ZINC000013095247 569408846 /nfs/dbraw/zinc/40/88/46/569408846.db2.gz KTIRZYQPIMKMGM-CQSZACIVSA-N 0 0 418.515 2.493 50 0 HEAARN CCn1c2nnc(CCC(=O)NCc3cccc(OC)c3)n2c2ccsc2c1=O ZINC000013362823 569412029 /nfs/dbraw/zinc/41/20/29/569412029.db2.gz ZJZNAQZVZOFDEG-UHFFFAOYSA-N 0 0 411.487 2.383 50 0 HEAARN CCc1cccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(C)=O)c1 ZINC000013369743 569412635 /nfs/dbraw/zinc/41/26/35/569412635.db2.gz AOXLQHNMFWGYAA-LDENHOCBSA-N 0 0 413.470 2.333 50 0 HEAARN Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2F)ccc1F ZINC000013371823 569413022 /nfs/dbraw/zinc/41/30/22/569413022.db2.gz KCQBCZRGISANEP-ROUUACIJSA-N 0 0 415.483 2.002 50 0 HEAARN CN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)[C@@H](CCO)c1ccccc1 ZINC000078947742 569421837 /nfs/dbraw/zinc/42/18/37/569421837.db2.gz IUALBJSYERBZKF-SFTDATJTSA-N 0 0 416.543 2.262 50 0 HEAARN CCCN(CC(=O)N(C)Cc1ccc(OC)c(F)c1)S(=O)(=O)N1CCCCC1 ZINC000078991069 569422954 /nfs/dbraw/zinc/42/29/54/569422954.db2.gz QBCYEAXXYMZBPC-UHFFFAOYSA-N 0 0 415.531 2.235 50 0 HEAARN CCC[C@@H](NS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1)c1nnc2ccccn21 ZINC000079048709 569425431 /nfs/dbraw/zinc/42/54/31/569425431.db2.gz IPYSPHDEEVEILV-OAHLLOKOSA-N 0 0 416.507 2.113 50 0 HEAARN COC(=O)C[C@H](NS(=O)(=O)c1cc(OC)c(OC)cc1Br)C1CC1 ZINC000079061053 569426251 /nfs/dbraw/zinc/42/62/51/569426251.db2.gz UDUVHTRVNARBJA-NSHDSACASA-N 0 0 422.297 2.086 50 0 HEAARN COC(=O)c1ccc(S(=O)(=O)N2CC(Cc3cc(OC)cc(OC)c3)C2)cc1 ZINC000079062704 569426387 /nfs/dbraw/zinc/42/63/87/569426387.db2.gz KIRKCHPMRKUNHB-UHFFFAOYSA-N 0 0 405.472 2.354 50 0 HEAARN CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccc2c(c1)CCS2(=O)=O ZINC000079097641 569427239 /nfs/dbraw/zinc/42/72/39/569427239.db2.gz UWAGZHRSRMDJGM-OAQYLSRUSA-N 0 0 414.527 2.016 50 0 HEAARN NC(=O)c1ccc(C(=O)Nc2cnc(Br)c(Br)c2)nc1 ZINC000079098120 569427347 /nfs/dbraw/zinc/42/73/47/569427347.db2.gz RWSZKHXLWHGZME-UHFFFAOYSA-N 0 0 400.030 2.353 50 0 HEAARN COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(F)cc1 ZINC000019680833 569428393 /nfs/dbraw/zinc/42/83/93/569428393.db2.gz UTSQWOCQWKMGJH-UHFFFAOYSA-N 0 0 407.438 2.440 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1 ZINC000019797332 569430363 /nfs/dbraw/zinc/43/03/63/569430363.db2.gz CTCHWOLARZOIRU-KRWDZBQOSA-N 0 0 421.500 2.180 50 0 HEAARN COc1ccc(CCc2nc(NC(=O)C[C@H]3NC(=O)c4ccccc43)n[nH]2)cc1OC ZINC000079478387 569431605 /nfs/dbraw/zinc/43/16/05/569431605.db2.gz NNPOTLTYNHGODU-MRXNPFEDSA-N 0 0 421.457 2.420 50 0 HEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccnc3)c(=O)n2[C@H]1c1ccccc1 ZINC000252673309 571048533 /nfs/dbraw/zinc/04/85/33/571048533.db2.gz QYPIZTSXXHCZMD-IBGZPJMESA-N 0 0 405.479 2.193 50 0 HEAARN COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(C)cc(C)c2)c(=O)[nH]c1=O ZINC000008491252 571061380 /nfs/dbraw/zinc/06/13/80/571061380.db2.gz AGGHWCAIILGQIC-UHFFFAOYSA-N 0 0 422.485 2.229 50 0 HEAARN CS(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3cn4c(n3)SCC4)cc2)CC1 ZINC000038735769 571075435 /nfs/dbraw/zinc/07/54/35/571075435.db2.gz UGCGNHLJEQDBRQ-UHFFFAOYSA-N 0 0 406.533 2.266 50 0 HEAARN C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2CCS[C@@H]2c2ccccc2F)C1=O ZINC000008546674 571077562 /nfs/dbraw/zinc/07/75/62/571077562.db2.gz WVFBWSFROVIVQS-APWZRJJASA-N 0 0 403.435 2.460 50 0 HEAARN C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc3ccccc3s2)C1=O ZINC000008543479 571077705 /nfs/dbraw/zinc/07/77/05/571077705.db2.gz CHRYJSPJOLRRME-LJQANCHMSA-N 0 0 405.443 2.239 50 0 HEAARN COc1cc(NC(=O)Cn2ccn(-c3cc(C)cc(C)c3)c(=O)c2=O)cc(OC)c1 ZINC000008588312 571084126 /nfs/dbraw/zinc/08/41/26/571084126.db2.gz IGYBGQCNNDUIHD-UHFFFAOYSA-N 0 0 409.442 2.272 50 0 HEAARN CCOc1ccc(NC(=O)Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1 ZINC000008588338 571084483 /nfs/dbraw/zinc/08/44/83/571084483.db2.gz SEHFXTZQEKJMNY-UHFFFAOYSA-N 0 0 401.369 2.315 50 0 HEAARN COc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1OC ZINC000038834984 571085880 /nfs/dbraw/zinc/08/58/80/571085880.db2.gz IDWLDYNNMXPKHB-GOSISDBHSA-N 0 0 406.460 2.178 50 0 HEAARN O=C(CNC(=O)c1ccccc1Cl)OCc1cc(=O)n2nc(C3CC3)sc2n1 ZINC000008605424 571091902 /nfs/dbraw/zinc/09/19/02/571091902.db2.gz RYLYSKPYNCFVDP-UHFFFAOYSA-N 0 0 418.862 2.155 50 0 HEAARN CC(C)NC(=O)c1ccc(Cn2c(SCC(N)=O)nc3ccccc3c2=O)cc1 ZINC000008610116 571094113 /nfs/dbraw/zinc/09/41/13/571094113.db2.gz YHQHQQUFPCTCFV-UHFFFAOYSA-N 0 0 410.499 2.160 50 0 HEAARN NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N ZINC000008659326 571099410 /nfs/dbraw/zinc/09/94/10/571099410.db2.gz SZMGANVJKALCTL-UHFFFAOYSA-N 0 0 408.896 2.204 50 0 HEAARN Cc1ccc(NC(=O)CNc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000008756089 571113678 /nfs/dbraw/zinc/11/36/78/571113678.db2.gz JMRKWMXARCIXBY-UHFFFAOYSA-N 0 0 407.467 2.206 50 0 HEAARN O=C(COc1ccccc1O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000008757136 571113694 /nfs/dbraw/zinc/11/36/94/571113694.db2.gz CMWCAGTYAZYZFM-UHFFFAOYSA-N 0 0 404.488 2.262 50 0 HEAARN CC(=O)N[C@@H]1[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1Oc1ccc(Cl)cc1 ZINC000008765232 571115375 /nfs/dbraw/zinc/11/53/75/571115375.db2.gz DMHKPRRULSREKX-UCGFNCKJSA-N 0 0 419.861 2.424 50 0 biogenic HEAARN O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)Nc1cccc(F)c1 ZINC000008769273 571116663 /nfs/dbraw/zinc/11/66/63/571116663.db2.gz NKWMFSBWLQZEHC-UHFFFAOYSA-N 0 0 410.449 2.351 50 0 HEAARN CN(C)C(=O)[C@H]1CN(C(=O)[C@H]2CCCN2C(=O)c2cccs2)c2ccccc2O1 ZINC000040005311 571137595 /nfs/dbraw/zinc/13/75/95/571137595.db2.gz GXUCMIXGHXICDZ-NVXWUHKLSA-N 0 0 413.499 2.235 50 0 HEAARN Cc1ccccc1C(=O)OCC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 ZINC000040049332 571143416 /nfs/dbraw/zinc/14/34/16/571143416.db2.gz BRHUMEMPUDGPIC-UHFFFAOYSA-N 0 0 411.458 2.061 50 0 HEAARN CC(C)c1noc(COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)n1 ZINC000040049432 571143728 /nfs/dbraw/zinc/14/37/28/571143728.db2.gz NCCYBDYCHILWJN-ZIAGYGMSSA-N 0 0 423.491 2.348 50 0 HEAARN O=C(CNC(=O)CSc1nncn1-c1cccc(Cl)c1)NCc1ccco1 ZINC000040051595 571145323 /nfs/dbraw/zinc/14/53/23/571145323.db2.gz QTXBGXOMQWHCMR-UHFFFAOYSA-N 0 0 405.867 2.038 50 0 HEAARN CN(C)C(=O)c1ccc(NC(=O)[C@H]2CS[C@@H](Cc3ccccc3F)C(=O)N2)cc1 ZINC000040057523 571145750 /nfs/dbraw/zinc/14/57/50/571145750.db2.gz AXZFTNCKQNEWRI-MSOLQXFVSA-N 0 0 415.490 2.309 50 0 HEAARN CCCc1ccc(N2C[C@H](C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2=O)cc1 ZINC000040069427 571149548 /nfs/dbraw/zinc/14/95/48/571149548.db2.gz BVYFSCLZAZANLO-OAHLLOKOSA-N 0 0 401.488 2.278 50 0 HEAARN Cc1cc(C)n(CCCNC(=O)CN2C(=O)c3ccccc3N3C(=O)CC[C@]32C)n1 ZINC000040073603 571153652 /nfs/dbraw/zinc/15/36/52/571153652.db2.gz YOBFALIIVBRKSI-QFIPXVFZSA-N 0 0 409.490 2.005 50 0 HEAARN O=C(Nc1cnc(-c2ccccc2)nc1)c1ccccc1S(=O)(=O)N1CCOCC1 ZINC000040082217 571156302 /nfs/dbraw/zinc/15/63/02/571156302.db2.gz KZPYLZPHWLOUED-UHFFFAOYSA-N 0 0 424.482 2.417 50 0 HEAARN CCn1cnn(CN2CCNC(=O)[C@H]2c2c(C)nn(-c3ccccc3)c2C)c1=S ZINC000040082990 571156600 /nfs/dbraw/zinc/15/66/00/571156600.db2.gz YMAUOVHYZOXSCS-GOSISDBHSA-N 0 0 411.535 2.367 50 0 HEAARN Cc1nc2ccccc2c(=O)n1CCCC(=O)NCc1cccnc1-n1cccn1 ZINC000040088999 571159067 /nfs/dbraw/zinc/15/90/67/571159067.db2.gz JRMGLRZUTRVYIF-UHFFFAOYSA-N 0 0 402.458 2.382 50 0 HEAARN O=C(CCn1cccn1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 ZINC000008941917 571168512 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CS(=O)(=O)NCCc1ccc(C(=O)Nc2ccc(Cn3cccn3)cc2)s1 ZINC000040146220 571196146 /nfs/dbraw/zinc/19/61/46/571196146.db2.gz RSNIHPFVNLQMQD-UHFFFAOYSA-N 0 0 404.517 2.337 50 0 HEAARN COc1cc2c(cc1OC)CN(CCNS(=O)(=O)c1ccc(F)cc1C)CC2 ZINC000040149888 571197201 /nfs/dbraw/zinc/19/72/01/571197201.db2.gz ACHLCCNSOPHHLR-UHFFFAOYSA-N 0 0 408.495 2.488 50 0 HEAARN CCOC(=O)C1CCN(C(=O)[C@@H](C)NC(=O)c2ccc(Br)s2)CC1 ZINC000040152433 571200109 /nfs/dbraw/zinc/20/01/09/571200109.db2.gz BSPCBXARHGCQMY-SNVBAGLBSA-N 0 0 417.325 2.431 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3COCCO3)cc2)c1 ZINC000040156059 571203170 /nfs/dbraw/zinc/20/31/70/571203170.db2.gz KACKWQDTCXAJPT-GOSISDBHSA-N 0 0 404.488 2.249 50 0 HEAARN NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1N ZINC000008981004 571204513 /nfs/dbraw/zinc/20/45/13/571204513.db2.gz WWUQMPXMERPZDF-UHFFFAOYSA-N 0 0 408.896 2.204 50 0 HEAARN CCOC(=O)[C@@H]1[C@H](c2ccccc2OC(F)F)NC(=S)N[C@]1(O)C(F)(F)F ZINC000008986753 571205875 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405.384 2.071 50 0 HEAARN COc1ccc(N2C[C@H](CNS(=O)(=O)c3ccc(OC)c(OC)c3)CC2=O)cc1 ZINC000009035738 571213236 /nfs/dbraw/zinc/21/32/36/571213236.db2.gz FXBPYSNQBFSWGF-AWEZNQCLSA-N 0 0 420.487 2.044 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 ZINC000009036963 571213781 /nfs/dbraw/zinc/21/37/81/571213781.db2.gz VTWXXBUHSAPGHU-INIZCTEOSA-N 0 0 401.488 2.285 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 ZINC000009036966 571213831 /nfs/dbraw/zinc/21/38/31/571213831.db2.gz VTWXXBUHSAPGHU-MRXNPFEDSA-N 0 0 401.488 2.285 50 0 HEAARN Cc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1C ZINC000009037596 571213984 /nfs/dbraw/zinc/21/39/84/571213984.db2.gz YGQLVSJOPJIQDC-HNNXBMFYSA-N 0 0 402.472 2.364 50 0 HEAARN C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC2CCCCCCC2)C1=O ZINC000009092869 571220476 /nfs/dbraw/zinc/22/04/76/571220476.db2.gz LMJWHDJWUCJGOC-OAQYLSRUSA-N 0 0 401.463 2.411 50 0 HEAARN C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC2CCCCCCC2)C1=O ZINC000009092868 571220542 /nfs/dbraw/zinc/22/05/42/571220542.db2.gz LMJWHDJWUCJGOC-NRFANRHFSA-N 0 0 401.463 2.411 50 0 HEAARN COc1ccc(CNC(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 ZINC000009094923 571220710 /nfs/dbraw/zinc/22/07/10/571220710.db2.gz XKRPCTPDIMTFDV-LBPRGKRZSA-N 0 0 412.895 2.340 50 0 HEAARN C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O ZINC000009126108 571226431 /nfs/dbraw/zinc/22/64/31/571226431.db2.gz YYWPVDFIHGJITO-HXUWFJFHSA-N 0 0 417.368 2.142 50 0 HEAARN CN(CC(=O)NCc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccccc1 ZINC000009130585 571227545 /nfs/dbraw/zinc/22/75/45/571227545.db2.gz HVBLHFASCIIZHR-UHFFFAOYSA-N 0 0 420.878 2.327 50 0 HEAARN O=C(Nc1nc2c(s1)CC[C@H]2C(=O)NC[C@H]1CCCO1)c1ccc2c(c1)OCO2 ZINC000009132450 571229130 /nfs/dbraw/zinc/22/91/30/571229130.db2.gz SSOOIGHICHTCQX-CHWSQXEVSA-N 0 0 415.471 2.449 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncnc4c3CCC4)CC2)cc1 ZINC000009203525 571236339 /nfs/dbraw/zinc/23/63/39/571236339.db2.gz QHTRGZUKMBCCAJ-UHFFFAOYSA-N 0 0 416.503 2.013 50 0 HEAARN Cc1cc2ccccc2n1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000009221392 571238474 /nfs/dbraw/zinc/23/84/74/571238474.db2.gz MFFHLXHDNRKZJS-QFIPXVFZSA-N 0 0 419.481 2.461 50 0 HEAARN COc1ccc(-c2cc3c(=O)n(CC(=O)N[C@@H](C)c4ccccc4)ncn3n2)cc1 ZINC000009287232 571245081 /nfs/dbraw/zinc/24/50/81/571245081.db2.gz UJDOCGRKTBIEDA-HNNXBMFYSA-N 0 0 403.442 2.444 50 0 HEAARN COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)cc(C)n(C[C@@H]2CCCO2)c1=O ZINC000009304592 571246391 /nfs/dbraw/zinc/24/63/91/571246391.db2.gz ZTDOZWHXRJQAKC-SGTLLEGYSA-N 0 0 401.415 2.318 50 0 HEAARN CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000009305391 571246532 /nfs/dbraw/zinc/24/65/32/571246532.db2.gz PGTZLNOLXHPSEB-UHFFFAOYSA-N 0 0 406.493 2.317 50 0 HEAARN Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccco3)n2C)n1 ZINC000009328867 571248473 /nfs/dbraw/zinc/24/84/73/571248473.db2.gz NXHDWHNHSPKOOU-SNVBAGLBSA-N 0 0 406.493 2.222 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc1 ZINC000009340850 571249744 /nfs/dbraw/zinc/24/97/44/571249744.db2.gz NHPKRNOHGSKHQP-MRXNPFEDSA-N 0 0 406.464 2.042 50 0 HEAARN O=C(Nc1ccccn1)C1CCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1 ZINC000069926290 571249991 /nfs/dbraw/zinc/24/99/91/571249991.db2.gz IATCTHCTSXVORW-UHFFFAOYSA-N 0 0 421.432 2.258 50 0 HEAARN CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(OC)nc1 ZINC000009365692 571251824 /nfs/dbraw/zinc/25/18/24/571251824.db2.gz MYHVXUHKBIPGIZ-YVEFUNNKSA-N 0 0 402.476 2.182 50 0 HEAARN C[C@H]1CN(Cc2cccc(CNC(=O)Nc3ccc(-n4cnnn4)cc3)c2)CCO1 ZINC000069972816 571252149 /nfs/dbraw/zinc/25/21/49/571252149.db2.gz KVIAOCUXEZAAEQ-INIZCTEOSA-N 0 0 407.478 2.205 50 0 HEAARN Cc1cc2sc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)nc2c(C)c1 ZINC000009378027 571253376 /nfs/dbraw/zinc/25/33/76/571253376.db2.gz NTKVHQISAVHMLU-LBPRGKRZSA-N 0 0 420.516 2.017 50 0 HEAARN COc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(C)(=O)=O ZINC000009382231 571253988 /nfs/dbraw/zinc/25/39/88/571253988.db2.gz RAJFCPFAEHZZMW-KRWDZBQOSA-N 0 0 423.516 2.177 50 0 HEAARN Cc1ccnc(NC(=O)C2CCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)c1 ZINC000070013496 571254281 /nfs/dbraw/zinc/25/42/81/571254281.db2.gz HYXHUCJFVCZSBQ-UHFFFAOYSA-N 0 0 422.485 2.383 50 0 HEAARN COc1ccccc1NC(=O)Cc1noc(CN2CCC[C@H](c3ccncn3)C2)n1 ZINC000070038855 571254933 /nfs/dbraw/zinc/25/49/33/571254933.db2.gz APRBPPQKDNDFBQ-HNNXBMFYSA-N 0 0 408.462 2.429 50 0 HEAARN O=C(Nc1ccc2c(c1)OCCO2)c1c[nH]c(=O)n(-c2ccc(F)c(Cl)c2)c1=O ZINC000009404003 571255189 /nfs/dbraw/zinc/25/51/89/571255189.db2.gz WPESNNHOMUKUFD-UHFFFAOYSA-N 0 0 417.780 2.342 50 0 HEAARN CC1(C)Cc2sc3c(c2CO1)n(CC(N)=O)c(=O)n(-c1ccc(Cl)cc1)c3=O ZINC000009409951 571255765 /nfs/dbraw/zinc/25/57/65/571255765.db2.gz DKISYLHZZMTGEX-UHFFFAOYSA-N 0 0 419.890 2.204 50 0 HEAARN C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O ZINC000009414395 571256092 /nfs/dbraw/zinc/25/60/92/571256092.db2.gz SOEMJJBPRDRFFB-KRWDZBQOSA-N 0 0 416.850 2.027 50 0 HEAARN CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009460279 571260419 /nfs/dbraw/zinc/26/04/19/571260419.db2.gz LOTKOAKKZRCDOI-UHFFFAOYSA-N 0 0 402.472 2.472 50 0 HEAARN COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 ZINC000009466214 571261041 /nfs/dbraw/zinc/26/10/41/571261041.db2.gz GDPMDQBOFTWHQU-INIZCTEOSA-N 0 0 401.463 2.232 50 0 HEAARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnnn1C[C@@H]1CCCO1 ZINC000009512720 571264235 /nfs/dbraw/zinc/26/42/35/571264235.db2.gz GKUVDWPFVQZJGE-INIZCTEOSA-N 0 0 413.507 2.385 50 0 HEAARN O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(c2ccccn2)CC1 ZINC000009512967 571264436 /nfs/dbraw/zinc/26/44/36/571264436.db2.gz GMEIALLYLWAJDH-UHFFFAOYSA-N 0 0 420.922 2.138 50 0 HEAARN O=C(CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2)Nc1ccc(F)c(F)c1 ZINC000009526829 571265994 /nfs/dbraw/zinc/26/59/94/571265994.db2.gz RCIDICDCKHQZKQ-UHFFFAOYSA-N 0 0 416.403 2.454 50 0 HEAARN COc1ccccc1NC(=O)CN1CCC2(CC1)N=C(c1cccc(C)c1)C(=O)N2 ZINC000009526929 571266123 /nfs/dbraw/zinc/26/61/23/571266123.db2.gz RPLZDBGYZPGCTD-UHFFFAOYSA-N 0 0 406.486 2.353 50 0 biogenic HEAARN Cc1cc(C)n2nc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)nc2n1 ZINC000009544718 571267486 /nfs/dbraw/zinc/26/74/86/571267486.db2.gz PMNIHWNYHDRHRH-UHFFFAOYSA-N 0 0 402.461 2.007 50 0 HEAARN CCOc1ccnc2c1c(=O)n(CC(=O)Nc1cccc(C(F)(F)F)c1)c(=O)n2C ZINC000009571874 571269103 /nfs/dbraw/zinc/26/91/03/571269103.db2.gz RUNXNNUXSKCAEK-UHFFFAOYSA-N 0 0 422.363 2.151 50 0 HEAARN COc1ccc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000009576521 571269814 /nfs/dbraw/zinc/26/98/14/571269814.db2.gz UDGJRQJSCIKMFB-INIZCTEOSA-N 0 0 411.414 2.468 50 0 HEAARN Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC[C@@H]2CCCO2)cc1 ZINC000009576471 571269818 /nfs/dbraw/zinc/26/98/18/571269818.db2.gz VNPTWCQQYAZRAP-PZJWPPBQSA-N 0 0 414.527 2.406 50 0 HEAARN CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)c1C ZINC000009576811 571269820 /nfs/dbraw/zinc/26/98/20/571269820.db2.gz OCMFYHQPIPTKDJ-UHFFFAOYSA-N 0 0 401.444 2.112 50 0 HEAARN Cc1ncn(CC(=O)N2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)c(=O)c1C ZINC000070641629 571270894 /nfs/dbraw/zinc/27/08/94/571270894.db2.gz IOWCKOYHNCGNNE-UHFFFAOYSA-N 0 0 411.437 2.455 50 0 HEAARN Cc1noc(CNC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC2)n1 ZINC000070655652 571271650 /nfs/dbraw/zinc/27/16/50/571271650.db2.gz OHHKQQJANPYBAW-UHFFFAOYSA-N 0 0 408.462 2.041 50 0 HEAARN O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)NCc1ccc2c(c1)OCO2 ZINC000009599853 571272814 /nfs/dbraw/zinc/27/28/14/571272814.db2.gz LSVJJQXNUVEVQX-UHFFFAOYSA-N 0 0 420.454 2.324 50 0 HEAARN O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2n[nH]c(=O)c3ccccc32)CC1 ZINC000009640696 571275714 /nfs/dbraw/zinc/27/57/14/571275714.db2.gz WTDQEYXOGOHASR-UHFFFAOYSA-N 0 0 420.425 2.143 50 0 HEAARN O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O ZINC000009661069 571277490 /nfs/dbraw/zinc/27/74/90/571277490.db2.gz HFGKHLDYVOLSSI-UHFFFAOYSA-N 0 0 407.426 2.142 50 0 HEAARN Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)s1 ZINC000009673935 571278721 /nfs/dbraw/zinc/27/87/21/571278721.db2.gz ZCDSNYQCHJHOGG-UHFFFAOYSA-N 0 0 408.440 2.029 50 0 HEAARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1CSc1nnnn1C1CC1 ZINC000009712038 571281195 /nfs/dbraw/zinc/28/11/95/571281195.db2.gz GNFVSTUDUYOOJW-UHFFFAOYSA-N 0 0 407.525 2.098 50 0 HEAARN CCOC(=O)c1cccc(NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)c1 ZINC000071007975 571284766 /nfs/dbraw/zinc/28/47/66/571284766.db2.gz HFNMVRMZJLOKAD-UHFFFAOYSA-N 0 0 401.444 2.347 50 0 HEAARN COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2N)cc1 ZINC000009800934 571285663 /nfs/dbraw/zinc/28/56/63/571285663.db2.gz UTZTUEFYAFCPDY-UHFFFAOYSA-N 0 0 401.423 2.315 50 0 HEAARN O=C(NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1Cl ZINC000009806114 571285911 /nfs/dbraw/zinc/28/59/11/571285911.db2.gz RMDLZWJIDXUHCK-AWEZNQCLSA-N 0 0 421.906 2.248 50 0 HEAARN C[C@@H](Oc1ccccc1)C(=O)NCCn1ncc2c1ncn(Cc1ccccc1)c2=O ZINC000009822572 571286423 /nfs/dbraw/zinc/28/64/23/571286423.db2.gz XYAYKJSMLSYIJW-QGZVFWFLSA-N 0 0 417.469 2.225 50 0 HEAARN CCN1CCOc2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2C1=O ZINC000009828197 571286750 /nfs/dbraw/zinc/28/67/50/571286750.db2.gz OCBJUONXCPWVJV-UHFFFAOYSA-N 0 0 406.460 2.359 50 0 HEAARN CCOC(=O)C1CCN(C(=O)COC(=O)CNc2nc3ccccc3s2)CC1 ZINC000009836332 571287831 /nfs/dbraw/zinc/28/78/31/571287831.db2.gz GSOLSQYLHXKTRC-UHFFFAOYSA-N 0 0 405.476 2.053 50 0 HEAARN COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCc1nc2ccccc2s1 ZINC000009854762 571288416 /nfs/dbraw/zinc/28/84/16/571288416.db2.gz XEFDIWWYSWKYDJ-UHFFFAOYSA-N 0 0 405.501 2.315 50 0 HEAARN CCOc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)cc1 ZINC000009857484 571288550 /nfs/dbraw/zinc/28/85/50/571288550.db2.gz UTMGCXHBAYXTKO-UHFFFAOYSA-N 0 0 422.420 2.213 50 0 HEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1CC(=O)Nc2c1c(=O)[nH]n2C(C)C ZINC000071279969 571290427 /nfs/dbraw/zinc/29/04/27/571290427.db2.gz APWBTURFBGMWTD-QWHCGFSZSA-N 0 0 407.496 2.054 50 0 HEAARN O=C([O-])[C@@H](CC(=O)Nc1ccccc1F)C[NH+]1CCN(Cc2ccccn2)CC1 ZINC000071281129 571290675 /nfs/dbraw/zinc/29/06/75/571290675.db2.gz HENRDWCWAKQWJJ-INIZCTEOSA-N 0 0 400.454 2.068 50 0 HEAARN C[C@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009963501 571293010 /nfs/dbraw/zinc/29/30/10/571293010.db2.gz XBNURYIBMUKISL-VIFPVBQESA-N 0 0 409.518 2.300 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCCOc2ccc(F)cc2)cc1 ZINC000009963615 571293041 /nfs/dbraw/zinc/29/30/41/571293041.db2.gz OSSDQSISKXDLKD-CYBMUJFWSA-N 0 0 424.450 2.073 50 0 HEAARN Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCNc1cc(Cl)ccc1C ZINC000010049310 571294451 /nfs/dbraw/zinc/29/44/51/571294451.db2.gz PVLUPWFWNIRFJU-UHFFFAOYSA-N 0 0 400.870 2.367 50 0 HEAARN Cc1ccc(C)c(OCC(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1 ZINC000010223691 571297265 /nfs/dbraw/zinc/29/72/65/571297265.db2.gz AXOWEASZTAHBRG-UHFFFAOYSA-N 0 0 416.499 2.272 50 0 HEAARN CCOC(=O)CCn1c(=O)c2c(nc3n2cc(C)n3[C@@H](C)c2ccccc2)n(C)c1=O ZINC000010233500 571297710 /nfs/dbraw/zinc/29/77/10/571297710.db2.gz TZOOQTCFOHIYKZ-HNNXBMFYSA-N 0 0 423.473 2.020 50 0 HEAARN Cc1c(C)n(-c2ccccc2N)c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n12 ZINC000010233673 571297785 /nfs/dbraw/zinc/29/77/85/571297785.db2.gz HUMCYVDVRZPANB-UHFFFAOYSA-N 0 0 414.469 2.386 50 0 HEAARN COc1cc(OC)cc(C(=O)Nn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)c1 ZINC000010251430 571298245 /nfs/dbraw/zinc/29/82/45/571298245.db2.gz UMPTVIPLVAUOOS-UHFFFAOYSA-N 0 0 405.414 2.292 50 0 HEAARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@H](C(N)=O)c1ccccc1 ZINC000010268623 571298785 /nfs/dbraw/zinc/29/87/85/571298785.db2.gz OLRUTZITWFSTCQ-HNNXBMFYSA-N 0 0 420.395 2.035 50 0 HEAARN Cc1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCC1 ZINC000010386676 571301830 /nfs/dbraw/zinc/30/18/30/571301830.db2.gz JTUFFKYXJGEDCS-UHFFFAOYSA-N 0 0 422.528 2.435 50 0 HEAARN O=S(=O)(NC1CCN(C[C@H](O)c2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1 ZINC000071810519 571301864 /nfs/dbraw/zinc/30/18/64/571301864.db2.gz YPOMGDULXKDLQX-SFHVURJKSA-N 0 0 422.478 2.031 50 0 HEAARN O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cc(Br)ccc1O ZINC000010426211 571302433 /nfs/dbraw/zinc/30/24/33/571302433.db2.gz FTWWCEBDVVUBGO-UHFFFAOYSA-N 0 0 410.268 2.139 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)cc1 ZINC000010464583 571303658 /nfs/dbraw/zinc/30/36/58/571303658.db2.gz QBPDJVPKQVLSMW-UHFFFAOYSA-N 0 0 403.460 2.166 50 0 HEAARN CC(C)(C)c1csc(NC(=O)CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)n1 ZINC000101413996 571305194 /nfs/dbraw/zinc/30/51/94/571305194.db2.gz IGGBGSLMFVVKAF-OAHLLOKOSA-N 0 0 412.515 3.031 50 0 HEAARN CS(=O)(=O)c1ccc(NC(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)cc1 ZINC000077100411 571311272 /nfs/dbraw/zinc/31/12/72/571311272.db2.gz MKCKCXYJUHBMBI-UHFFFAOYSA-N 0 0 411.365 2.337 50 0 HEAARN COc1cc(NC(=O)N2CCN(CCn3nc(C)cc3C)CC2)cc(OC)c1OC ZINC000077190864 571312203 /nfs/dbraw/zinc/31/22/03/571312203.db2.gz OOHCTFWJMNASOR-UHFFFAOYSA-N 0 0 417.510 2.375 50 0 HEAARN CCS(=O)(=O)N1CCC(c2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1 ZINC000033114134 571315858 /nfs/dbraw/zinc/31/58/58/571315858.db2.gz SXROILRPMWWWIW-UHFFFAOYSA-N 0 0 410.521 2.328 50 0 HEAARN CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)NC[C@H]2CCCO2)CC1 ZINC000035482791 571316815 /nfs/dbraw/zinc/31/68/15/571316815.db2.gz ROCPYGPJJRRZAX-MRXNPFEDSA-N 0 0 403.479 2.022 50 0 HEAARN COCC(=O)N1CCN(c2nc(CC(C)C)nc3c2cnn3-c2ccccc2)CC1 ZINC000035925473 571317088 /nfs/dbraw/zinc/31/70/88/571317088.db2.gz KZXKKDQAPUHOIZ-UHFFFAOYSA-N 0 0 408.506 2.309 50 0 HEAARN CCNC(=S)N1C[C@@H](C(=O)NCC(C)C)[C@@H](c2cc(OC)c(OC)c(OC)c2)C1 ZINC000036044682 571317171 /nfs/dbraw/zinc/31/71/71/571317171.db2.gz FXTVVEZLICPWFH-HZPDHXFCSA-N 0 0 423.579 2.394 50 0 HEAARN COc1ccc(C(=O)N2C[C@@H](CNC(=O)N3CCCC3)C3(C2)CCOCC3)cc1 ZINC000581781146 1078745905 /nfs/dbraw/zinc/74/59/05/1078745905.db2.gz JOIXGICIJXKZSE-GOSISDBHSA-N 0 0 401.507 2.369 50 0 HEAARN O=C(COc1ccc(F)cc1)N1C[C@H](CNC(=O)N2CCCC2)C2(C1)CCOCC2 ZINC000581781252 1078745928 /nfs/dbraw/zinc/74/59/28/1078745928.db2.gz WBDVSEIQVFZFLB-KRWDZBQOSA-N 0 0 419.497 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CCc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(OC)cc4)ncn3n2)cc1 ZINC000015772664 558752296 /nfs/dbraw/zinc/75/22/96/558752296.db2.gz SGVATQIWXUJCAB-UHFFFAOYSA-N 0 0 417.469 2.445 50 0 HEAARN COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2cccc(C(C)=O)c2)=C1 ZINC000015860890 558758713 /nfs/dbraw/zinc/75/87/13/558758713.db2.gz DFSKKELUSWTTII-UHFFFAOYSA-N 0 0 413.455 2.400 50 0 HEAARN CC(=O)OCc1cnc(C)c2oc(=O)c(C(=O)NCc3ccc4c(c3)OCO4)cc12 ZINC000033048691 558760408 /nfs/dbraw/zinc/76/04/08/558760408.db2.gz SBPUQGUQBJWTRS-UHFFFAOYSA-N 0 0 410.382 2.218 50 0 HEAARN O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)N1C[C@@H](N2CCCC2)[C@@H](O)C1 ZINC000072306040 558762727 /nfs/dbraw/zinc/76/27/27/558762727.db2.gz PZYLWCRGURBKTI-MOPGFXCFSA-N 0 0 407.536 2.076 50 0 HEAARN CCOC(=O)c1sc2ccccc2c1CN1CCN(C(=O)CNC(=O)OC)CC1 ZINC000072306481 558765918 /nfs/dbraw/zinc/76/59/18/558765918.db2.gz WXWFZLREHDCPES-UHFFFAOYSA-N 0 0 419.503 2.078 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Oc2cccc(Br)c2)cc1 ZINC000016089981 558771370 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O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)CCC2 ZINC000034857600 558785227 /nfs/dbraw/zinc/78/52/27/558785227.db2.gz KZBKDYVAVJPIBM-UHFFFAOYSA-N 0 0 417.506 2.259 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCCC[C@H]3C)CC2)c(C)c1 ZINC000034857643 558785253 /nfs/dbraw/zinc/78/52/53/558785253.db2.gz UXUPOQVUPBPRFT-IEBWSBKVSA-N 0 0 407.580 2.305 50 0 HEAARN C[C@H](CCc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000034859774 558785678 /nfs/dbraw/zinc/78/56/78/558785678.db2.gz ALOXBFUNMNNQAW-QGZVFWFLSA-N 0 0 421.588 2.192 50 0 HEAARN CC(C)C[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000034863312 558785729 /nfs/dbraw/zinc/78/57/29/558785729.db2.gz LEQUTOJMBFZCMC-WNRNVDISSA-N 0 0 412.486 2.309 50 0 HEAARN CCOC(=O)C1=C(CN(CC)C[C@@H]2COc3ccccc3O2)NC(=O)N[C@H]1CC ZINC000034870761 558786134 /nfs/dbraw/zinc/78/61/34/558786134.db2.gz BIUHEPAKNXWRLX-CABCVRRESA-N 0 0 403.479 2.057 50 0 HEAARN CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(C)o1 ZINC000034890473 558786837 /nfs/dbraw/zinc/78/68/37/558786837.db2.gz GHPYBPQCJLDXLX-KDOFPFPSSA-N 0 0 419.478 2.034 50 0 HEAARN C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1 ZINC000016396503 558789464 /nfs/dbraw/zinc/78/94/64/558789464.db2.gz IYOCMDOYKLQATE-XLIONFOSSA-N 0 0 414.550 2.419 50 0 HEAARN CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000016468153 558792862 /nfs/dbraw/zinc/79/28/62/558792862.db2.gz RTVIQISVWKQIPI-UHFFFAOYSA-N 0 0 406.460 2.116 50 0 HEAARN O=S(=O)(c1ccc(Br)cc1)N1CCN(CCc2ccncc2)CC1 ZINC000016519481 558795035 /nfs/dbraw/zinc/79/50/35/558795035.db2.gz LMVAMVHUTIPMCV-UHFFFAOYSA-N 0 0 410.337 2.393 50 0 HEAARN COC(=O)c1c2c(sc1NC(=O)CN1CCN(C(=O)c3ccco3)CC1)CCC2 ZINC000035800913 558795166 /nfs/dbraw/zinc/79/51/66/558795166.db2.gz CSYQHGPZMGQSRM-UHFFFAOYSA-N 0 0 417.487 2.013 50 0 HEAARN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCN2CCOCC2)ccc1C ZINC000016527185 558795507 /nfs/dbraw/zinc/79/55/07/558795507.db2.gz MIITWEPJIJHTHY-UHFFFAOYSA-N 0 0 417.531 2.166 50 0 HEAARN COc1ccc([C@H](CNC(=O)c2cc(F)ccc2O)N2CCOCC2)cc1OC ZINC000072311844 558796089 /nfs/dbraw/zinc/79/60/89/558796089.db2.gz FBJADZBGVODKKC-KRWDZBQOSA-N 0 0 404.438 2.352 50 0 HEAARN Cc1cccc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000036007109 558796685 /nfs/dbraw/zinc/79/66/85/558796685.db2.gz AUMXIAICJLEPEJ-UHFFFAOYSA-N 0 0 417.531 2.257 50 0 HEAARN CSCC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1 ZINC000016645997 558797542 /nfs/dbraw/zinc/79/75/42/558797542.db2.gz ZLKIJAJADMFZAK-KRWDZBQOSA-N 0 0 408.487 2.278 50 0 HEAARN O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CCOCC1 ZINC000016652453 558798233 /nfs/dbraw/zinc/79/82/33/558798233.db2.gz JQCJRAJAEGPGTR-CYBMUJFWSA-N 0 0 421.346 2.394 50 0 HEAARN COc1ccccc1Nc1nc(-c2cnc(N3CCN(C)CC3)nc2C)cc(=O)[nH]1 ZINC000036235654 558798461 /nfs/dbraw/zinc/79/84/61/558798461.db2.gz JEQSNVSHBFYLLA-UHFFFAOYSA-N 0 0 407.478 2.039 50 0 HEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCN(C)c1ccccc1 ZINC000032986240 558806379 /nfs/dbraw/zinc/80/63/79/558806379.db2.gz JIEYHBKNVOFMGG-NRFANRHFSA-N 0 0 415.559 2.406 50 0 HEAARN Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CNC(=O)c1ccc2c(c1)OCO2 ZINC000016777634 558806553 /nfs/dbraw/zinc/80/65/53/558806553.db2.gz GRWXUAXCQDSYHI-UHFFFAOYSA-N 0 0 420.469 2.323 50 0 HEAARN Cc1cc(C(=O)Nc2cc3c(cc2Br)OCCO3)c2c(=O)[nH]n(C)c2n1 ZINC000032991796 558809081 /nfs/dbraw/zinc/80/90/81/558809081.db2.gz DLCFAUJTBYJSQW-UHFFFAOYSA-N 0 0 419.235 2.356 50 0 HEAARN O=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)N1CCC2(CC1)OCCO2 ZINC000032995291 558809657 /nfs/dbraw/zinc/80/96/57/558809657.db2.gz OPSWBPQLSGBCKV-UHFFFAOYSA-N 0 0 416.503 2.479 50 0 HEAARN O=C(COc1ccc(Cl)cc1)N1CCN(c2cc(N3CCCC3)ncn2)CC1 ZINC000038528146 558812090 /nfs/dbraw/zinc/81/20/90/558812090.db2.gz STOCNXKRYLMPJH-UHFFFAOYSA-N 0 0 401.898 2.458 50 0 HEAARN O=C(Cn1cnc2ccccc21)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 ZINC000038530683 558812254 /nfs/dbraw/zinc/81/22/54/558812254.db2.gz KFBMIBUVWXAXDG-UHFFFAOYSA-N 0 0 405.506 2.165 50 0 HEAARN O=S(=O)(c1cccc(F)c1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 ZINC000038530918 558812432 /nfs/dbraw/zinc/81/24/32/558812432.db2.gz NTMBUDWVYYMMBW-UHFFFAOYSA-N 0 0 405.499 2.117 50 0 HEAARN CC(C)S(=O)(=O)c1ncc(CN2CCN(C)[C@H](C)C2)n1CCc1ccccc1 ZINC000039461467 558821498 /nfs/dbraw/zinc/82/14/98/558821498.db2.gz JZINXIFXLDUVLB-GOSISDBHSA-N 0 0 404.580 2.444 50 0 HEAARN CCCCNC(=O)Cn1c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2oc1=O ZINC000017886154 558828484 /nfs/dbraw/zinc/82/84/84/558828484.db2.gz MHXAMBNNQZKJFY-GASCZTMLSA-N 0 0 423.535 2.177 50 0 HEAARN O=C1C[C@@H](N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N1c1ccc(F)cc1 ZINC000018271377 558835235 /nfs/dbraw/zinc/83/52/35/558835235.db2.gz WNPZPHQLNZASOT-LJQANCHMSA-N 0 0 408.433 2.438 50 0 HEAARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(NC[C@H]3CCCO3)nc12 ZINC000001167269 558836620 /nfs/dbraw/zinc/83/66/20/558836620.db2.gz QPZQGUGEBBZTHK-ZMTLZGASSA-N 0 0 416.528 2.425 50 0 HEAARN Cc1ccc(C(=O)N(CCS(=O)(=O)N2CCNCC2)Cc2ccc(F)cc2)cc1 ZINC000046140920 558839657 /nfs/dbraw/zinc/83/96/57/558839657.db2.gz FORIQPMNSJZUBW-UHFFFAOYSA-N 0 0 419.522 2.012 50 0 HEAARN Cc1ccc(N2C[C@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1 ZINC000019210621 558848237 /nfs/dbraw/zinc/84/82/37/558848237.db2.gz ZVJYLHSYXOTLIM-LJQANCHMSA-N 0 0 421.497 2.421 50 0 HEAARN COc1ccc2c(C)c(CC(=O)NCCc3nnc4ccccn43)c(=O)oc2c1OC ZINC000072325679 558862178 /nfs/dbraw/zinc/86/21/78/558862178.db2.gz YOIAPCXNUSNYAB-UHFFFAOYSA-N 0 0 422.441 2.063 50 0 biogenic HEAARN Cc1ccccc1S(=O)(=O)N1CCCN(c2ccc(=O)n(-c3ccccc3)n2)CC1 ZINC000033037670 558862234 /nfs/dbraw/zinc/86/22/34/558862234.db2.gz WZMWWDCWFRTRPQ-UHFFFAOYSA-N 0 0 424.526 2.442 50 0 HEAARN Cc1ccc(F)cc1S(=O)(=O)n1cc2c(n1)n(C(C)C)c(=O)n(C(C)C)c2=O ZINC000033038434 558863483 /nfs/dbraw/zinc/86/34/83/558863483.db2.gz TVYRFTSJRODIAV-UHFFFAOYSA-N 0 0 408.455 2.206 50 0 HEAARN CN(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000023026510 558865431 /nfs/dbraw/zinc/86/54/31/558865431.db2.gz XYQPRNUGMRAAOV-UHFFFAOYSA-N 0 0 402.472 2.171 50 0 HEAARN COc1cc(-c2n[nH]cc2CN2CCN(c3nonc3C)CC2)cc(OC)c1OC ZINC000055074277 558871705 /nfs/dbraw/zinc/87/17/05/558871705.db2.gz VMZZIDBLPZCRGW-UHFFFAOYSA-N 0 0 414.466 2.116 50 0 HEAARN CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCN(CCOc2ccccc2)CC1 ZINC000060440363 558874400 /nfs/dbraw/zinc/87/44/00/558874400.db2.gz USZKRBLGLXCYNS-HSZRJFAPSA-N 0 0 407.514 2.183 50 0 HEAARN C[C@@H](OC(=O)CCn1cnc2c(cnn2C)c1=O)C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000010654899 558875864 /nfs/dbraw/zinc/87/58/64/558875864.db2.gz AWRKITAHAHMLGE-ZHHULCEESA-N 0 0 412.490 2.237 50 0 HEAARN COC(=O)c1c(NC(=O)[C@H]2CCCCN2S(C)(=O)=O)sc2c1CC[C@H](C)C2 ZINC000013792723 558876500 /nfs/dbraw/zinc/87/65/00/558876500.db2.gz RXQQFBCZJVHHSK-WCQYABFASA-N 0 0 414.549 2.412 50 0 HEAARN CC(C)CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CC[NH2+]CC1 ZINC000033121102 558878677 /nfs/dbraw/zinc/87/86/77/558878677.db2.gz WBOMUVQRZKGUCP-UHFFFAOYSA-N 0 0 422.576 2.344 50 0 HEAARN O=C(C[C@H]1C(=O)NCCN1Cc1cccnc1)N1CCC(Cc2ccccc2F)CC1 ZINC000055568760 558882901 /nfs/dbraw/zinc/88/29/01/558882901.db2.gz RNJICGXTSFCRNF-QFIPXVFZSA-N 0 0 424.520 2.393 50 0 HEAARN CCOC(=O)c1c(C)oc2ncn(CC(=O)N[C@@H](C)c3ccc(F)cc3)c(=O)c21 ZINC000019432228 558885578 /nfs/dbraw/zinc/88/55/78/558885578.db2.gz DJRMVMBYQHVZFW-NSHDSACASA-N 0 0 401.394 2.491 50 0 HEAARN CCOC(=O)CN(C(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C1CC1 ZINC000057993865 558893294 /nfs/dbraw/zinc/89/32/94/558893294.db2.gz UIRJZIMNVNKAOM-FQEVSTJZSA-N 0 0 420.465 2.448 50 0 HEAARN COC(=O)c1cc(CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2C)oc1C ZINC000057996927 558893820 /nfs/dbraw/zinc/89/38/20/558893820.db2.gz DJWZJLPCXWUGDR-UHFFFAOYSA-N 0 0 406.460 2.288 50 0 HEAARN COc1ccc(S(=O)(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1OC ZINC000010657330 558894538 /nfs/dbraw/zinc/89/45/38/558894538.db2.gz YOUVJVLJNYBIDR-UHFFFAOYSA-N 0 0 401.448 2.493 50 0 HEAARN O=C(NCc1ccnc(N2CCOCC2)c1)Nc1ccccc1N1CCC(O)CC1 ZINC000058018666 558895697 /nfs/dbraw/zinc/89/56/97/558895697.db2.gz MECQTTSJWQGQOQ-UHFFFAOYSA-N 0 0 411.506 2.201 50 0 HEAARN CCCCNC(=O)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)n2nnnc2C)CC1 ZINC000058081764 558897990 /nfs/dbraw/zinc/89/79/90/558897990.db2.gz PFZVPHVYHANZDJ-IBGZPJMESA-N 0 0 416.501 2.059 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)cc1Cl ZINC000058086308 558898153 /nfs/dbraw/zinc/89/81/53/558898153.db2.gz FBORWMYKXPSJEE-KDOFPFPSSA-N 0 0 410.902 2.157 50 0 HEAARN CCCn1c(N)c(C(=O)CN(Cc2ccccc2)Cc2ccccc2)c(=O)[nH]c1=O ZINC000058131526 558900581 /nfs/dbraw/zinc/90/05/81/558900581.db2.gz AVKPLASVHFHJDK-UHFFFAOYSA-N 0 0 406.486 2.414 50 0 HEAARN Cc1c(C)c(C)c(S(=O)(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)c(C)c1C ZINC000058137629 558901023 /nfs/dbraw/zinc/90/10/23/558901023.db2.gz WTJFGIQDRFUYPP-LJQANCHMSA-N 0 0 407.580 2.332 50 0 HEAARN O=C(CN1CCN(c2ncccn2)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000058140161 558901460 /nfs/dbraw/zinc/90/14/60/558901460.db2.gz GKWQNPNEKGYVFP-UHFFFAOYSA-N 0 0 401.470 2.468 50 0 HEAARN CC[C@@H]1CCCC[C@@H]1NS(=O)(=O)CCN(C)S(=O)(=O)c1ccc(F)cc1 ZINC000058156084 558903074 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Cc1ccc(C)c(CC(=O)N2CC[C@H]([NH+]3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)c1 ZINC000091907339 559074528 /nfs/dbraw/zinc/07/45/28/559074528.db2.gz XTSJNUKYEYJKFG-CTNGQTDRSA-N 0 0 401.551 2.175 50 0 HEAARN CCCc1cc(=O)[nH]c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000011443248 559076382 /nfs/dbraw/zinc/07/63/82/559076382.db2.gz DRGANABGSAGWSJ-INIZCTEOSA-N 0 0 421.544 2.035 50 0 HEAARN O=C(Cc1ccc2c(c1)OCCO2)N1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000011449841 559076544 /nfs/dbraw/zinc/07/65/44/559076544.db2.gz WFFRDJMMEGHFOZ-UHFFFAOYSA-N 0 0 422.528 2.031 50 0 HEAARN COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2c(F)cccc2F)cc1OC ZINC000004815308 559078178 /nfs/dbraw/zinc/07/81/78/559078178.db2.gz MAKJDBMSGOYJCT-SNVBAGLBSA-N 0 0 400.403 2.288 50 0 HEAARN O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)NC[C@H]1CCCO1 ZINC000011498988 559078610 /nfs/dbraw/zinc/07/86/10/559078610.db2.gz GWGFOIQIHUXILD-LLVKDONJSA-N 0 0 410.879 2.123 50 0 HEAARN CCn1cc(S(=O)(=O)N2CCC3(CC(=O)N(Cc4ccccc4)C3)CC2)cn1 ZINC000095518880 559084961 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410.430 2.315 50 0 HEAARN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccc(F)cc1 ZINC000011689625 559177707 /nfs/dbraw/zinc/17/77/07/559177707.db2.gz RRLUVHDZRKXAQL-UHFFFAOYSA-N 0 0 404.419 2.401 50 0 HEAARN COc1ccc(OC)c(-c2ccc(=O)n(CCNC(=O)NCc3ccccc3)n2)c1 ZINC000011694466 559188243 /nfs/dbraw/zinc/18/82/43/559188243.db2.gz HQYAYGASYODPLI-UHFFFAOYSA-N 0 0 408.458 2.427 50 0 HEAARN CCC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCC)c2)C1 ZINC000050736533 559190467 /nfs/dbraw/zinc/19/04/67/559190467.db2.gz AWEKITHDFPXKLY-RDJZCZTQSA-N 0 0 409.552 2.142 50 0 HEAARN CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cccc(C)c1 ZINC000004853511 559191867 /nfs/dbraw/zinc/19/18/67/559191867.db2.gz KSCKWOFEXXHSPE-UHFFFAOYSA-N 0 0 414.439 2.485 50 0 HEAARN Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)NC[C@H]1CCCO1 ZINC000004882545 559197362 /nfs/dbraw/zinc/19/73/62/559197362.db2.gz TZVXRJBIXWJFRY-MRXNPFEDSA-N 0 0 413.499 2.126 50 0 HEAARN CCN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000004890162 559197980 /nfs/dbraw/zinc/19/79/80/559197980.db2.gz HMHVXXJXWQRHTA-INIZCTEOSA-N 0 0 420.560 2.272 50 0 HEAARN O=C(CCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)N[C@H]1C=CS(=O)(=O)C1 ZINC000033543155 559208586 /nfs/dbraw/zinc/20/85/86/559208586.db2.gz GHCMOMYPQOKBBV-BOIYSKOKSA-N 0 0 418.496 2.096 50 0 HEAARN COc1ccc(CCNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)cc1OC ZINC000004931477 559209806 /nfs/dbraw/zinc/20/98/06/559209806.db2.gz GDZUZOQJICTDPY-UHFFFAOYSA-N 0 0 415.465 2.439 50 0 HEAARN CCn1c(SCC(=O)N2CCNC2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000004935280 559210215 /nfs/dbraw/zinc/21/02/15/559210215.db2.gz BPSLXAHQUSZQMK-JTQLQIEISA-N 0 0 406.533 2.247 50 0 HEAARN Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 ZINC000004933452 559210935 /nfs/dbraw/zinc/21/09/35/559210935.db2.gz YDTIWRLVKAHRAA-UHFFFAOYSA-N 0 0 401.488 2.447 50 0 HEAARN O=C(CN1CCCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000004963777 559218575 /nfs/dbraw/zinc/21/85/75/559218575.db2.gz JEAYUNSBNVBTBZ-UHFFFAOYSA-N 0 0 415.943 2.175 50 0 HEAARN COC(=O)C1=C(CSc2nnc(C)s2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000005018370 559228879 /nfs/dbraw/zinc/22/88/79/559228879.db2.gz GEEHKWQNEBSWMG-AWEZNQCLSA-N 0 0 406.489 2.428 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c3ccc(OC)cc3[nH]c2C(=O)OC)C1 ZINC000005025392 559230144 /nfs/dbraw/zinc/23/01/44/559230144.db2.gz DDWWLJAHIOEFFQ-CYBMUJFWSA-N 0 0 417.462 2.177 50 0 HEAARN CC(C)OCCCNc1nc2c(c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)n1C ZINC000005026577 559230391 /nfs/dbraw/zinc/23/03/91/559230391.db2.gz VWSMWFZQXLBSTL-UHFFFAOYSA-N 0 0 419.913 2.362 50 0 HEAARN CC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)Nc1cc(C)on1 ZINC000005037725 559232534 /nfs/dbraw/zinc/23/25/34/559232534.db2.gz XMZIZSBNCVEZSY-UHFFFAOYSA-N 0 0 405.432 2.039 50 0 HEAARN CC(C)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O ZINC000005042339 559235758 /nfs/dbraw/zinc/23/57/58/559235758.db2.gz VXTHKDOUSKKYGL-UHFFFAOYSA-N 0 0 405.520 2.099 50 0 HEAARN CC(C)OCCCNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C ZINC000005054394 559239061 /nfs/dbraw/zinc/23/90/61/559239061.db2.gz KABJLKRFFOEJTF-UHFFFAOYSA-N 0 0 419.913 2.362 50 0 HEAARN CCN(C(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)C1CCCCC1 ZINC000005068029 559240270 /nfs/dbraw/zinc/24/02/70/559240270.db2.gz DDBIWSPPATUHPI-QVKFZJNVSA-N 0 0 407.511 2.212 50 0 HEAARN CCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N(C)CCC1CCOCC1 ZINC000011708827 559241310 /nfs/dbraw/zinc/24/13/10/559241310.db2.gz QPMXPAPFFUJPCI-FQEVSTJZSA-N 0 0 417.550 2.051 50 0 HEAARN CCCN(CC1CC1)C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC ZINC000005083521 559242225 /nfs/dbraw/zinc/24/22/25/559242225.db2.gz RUVWVAKYNISMGL-UHFFFAOYSA-N 0 0 410.565 2.444 50 0 HEAARN COc1ccc(N2C[C@@H](NC(=O)N3CCN(c4ccccc4OC)CC3)CC2=O)cc1 ZINC000005087816 559243091 /nfs/dbraw/zinc/24/30/91/559243091.db2.gz NGXPGJGGHUPRRS-KRWDZBQOSA-N 0 0 424.501 2.341 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=O)Cn2nc(CC)n3c4ccsc4cc3c2=O)C1 ZINC000005109089 559246818 /nfs/dbraw/zinc/24/68/18/559246818.db2.gz PUZJYCTUZORSHP-CYBMUJFWSA-N 0 0 416.503 2.075 50 0 HEAARN C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(C)C[C@@H]1COc2ccccc2O1 ZINC000005118868 559247435 /nfs/dbraw/zinc/24/74/35/559247435.db2.gz FWHDRWBJYMHNFX-TZIWHRDSSA-N 0 0 409.530 2.491 50 0 HEAARN Cn1c2nc(NC[C@@H]3CCCO3)n(Cc3cccc4ccccc43)c2c(=O)n(C)c1=O ZINC000005126040 559248360 /nfs/dbraw/zinc/24/83/60/559248360.db2.gz NFUCGXADAYSGFV-KRWDZBQOSA-N 0 0 419.485 2.226 50 0 biogenic HEAARN COc1ccc(N2C(=O)N[C@H](CCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)C2=O)cc1 ZINC000409414522 559250045 /nfs/dbraw/zinc/25/00/45/559250045.db2.gz LPTFIKBKZMAIIG-LDJQZATESA-N 0 0 415.490 2.054 50 0 HEAARN COc1ccccc1CNC(=O)C1CCN(c2nn3c(nc(C)cc3=O)s2)CC1 ZINC000005148938 559253099 /nfs/dbraw/zinc/25/30/99/559253099.db2.gz TVWXJMKWIWJPII-UHFFFAOYSA-N 0 0 413.503 2.001 50 0 HEAARN CCNC(=O)[C@H]1CCCCN1C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037577451 559254696 /nfs/dbraw/zinc/25/46/96/559254696.db2.gz GVUWZFJJFFYKJO-LJQANCHMSA-N 0 0 423.517 2.060 50 0 HEAARN Cc1ccc(-c2cc3c4nn(CC(=O)NC5CCCC5)c(=O)n4ccn3n2)cc1C ZINC000038487233 559255814 /nfs/dbraw/zinc/25/58/14/559255814.db2.gz SWKMCPBKVFDCFN-UHFFFAOYSA-N 0 0 404.474 2.486 50 0 HEAARN O=C(NCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@@H]1C1(O)CCCC1 ZINC000100710412 559259265 /nfs/dbraw/zinc/25/92/65/559259265.db2.gz AZLBELZNTLQDJJ-WOJBJXKFSA-N 0 0 406.482 2.409 50 0 HEAARN O=C(N[C@H](c1cccs1)C1CCCC1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 ZINC000248012212 559259431 /nfs/dbraw/zinc/25/94/31/559259431.db2.gz WBMAFBPEKOWRFN-VKJFTORMSA-N 0 0 410.561 2.131 50 0 HEAARN COc1ccc2c(c1)CCc1cc(C(=O)NCCN3CCCS3(=O)=O)sc1-2 ZINC000061598046 559260111 /nfs/dbraw/zinc/26/01/11/559260111.db2.gz KCXAJSHTNARSDL-UHFFFAOYSA-N 0 0 406.529 2.288 50 0 HEAARN CC[C@H](C)[C@H]([NH3+])C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000248094331 559262455 /nfs/dbraw/zinc/26/24/55/559262455.db2.gz XDJRPBOTYGEWOQ-JBDAPHQKSA-N 0 0 417.550 2.095 50 0 biogenic HEAARN C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)NCCC3=CCCCC3)cc2)C1=O ZINC000011904850 559266330 /nfs/dbraw/zinc/26/63/30/559266330.db2.gz BJKLXHPAEWMLJR-CQSZACIVSA-N 0 0 412.533 2.168 50 0 HEAARN C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)C1=O ZINC000011904987 559266381 /nfs/dbraw/zinc/26/63/81/559266381.db2.gz FSNSKBVHDRGSMU-LLVKDONJSA-N 0 0 414.892 2.453 50 0 HEAARN O=C(NOCCOCCOCONC(=O)Nc1ccccc1)Nc1ccccc1 ZINC000011917696 559267988 /nfs/dbraw/zinc/26/79/88/559267988.db2.gz KETWUKSXWUXTRK-UHFFFAOYSA-N 0 0 404.423 2.484 50 0 HEAARN COc1ccc(C2=NN(C(=O)CN3CCCC[C@H]3C(N)=O)[C@H](c3ccco3)C2)cc1 ZINC000248179686 559268276 /nfs/dbraw/zinc/26/82/76/559268276.db2.gz CRLSNSVIRVVLNU-OALUTQOASA-N 0 0 410.474 2.306 50 0 HEAARN C[C@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)N1[C@H](C)CCC[C@H]1C ZINC000248265666 559269470 /nfs/dbraw/zinc/26/94/70/559269470.db2.gz DRBAUQFPKVEDHV-MCIONIFRSA-N 0 0 402.538 2.138 50 0 HEAARN C[C@H](OC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)C(=O)N1CCCc2ccccc21 ZINC000248319336 559270711 /nfs/dbraw/zinc/27/07/11/559270711.db2.gz QBWMEMBTSIYRLZ-CGTJXYLNSA-N 0 0 412.486 2.463 50 0 HEAARN C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4C[C@@H](O)C[C@H]4C(N)=O)c32)C1 ZINC000248338985 559271136 /nfs/dbraw/zinc/27/11/36/559271136.db2.gz SFTYAXBSOLFWDU-ZLDLUXBVSA-N 0 0 409.515 2.303 50 0 HEAARN CCN(CC)C(=O)[C@H]1CCCN(CN2c3ccccc3C3(OCCCO3)C2=O)C1 ZINC000226761109 559273962 /nfs/dbraw/zinc/27/39/62/559273962.db2.gz PQJIHNMPHPCLFD-KRWDZBQOSA-N 0 0 401.507 2.161 50 0 HEAARN O=C(CC[C@H]1NC(=O)N(Cc2ccccc2)C1=O)N1CCN(Cc2ccccc2)CC1 ZINC000252518129 559277823 /nfs/dbraw/zinc/27/78/23/559277823.db2.gz ACHWMXLYQIGYDI-OAQYLSRUSA-N 0 0 420.513 2.436 50 0 HEAARN CC(C)Cc1nnc(NC(=O)C[C@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)[nH]1 ZINC000252523192 559277853 /nfs/dbraw/zinc/27/78/53/559277853.db2.gz CAMFHGPSKMMGLB-CYBMUJFWSA-N 0 0 404.858 2.310 50 0 HEAARN O=C(c1ccccn1)N1CC[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C1 ZINC000079110997 560541238 /nfs/dbraw/zinc/54/12/38/560541238.db2.gz NYACXZKQWGSJOJ-CYBMUJFWSA-N 0 0 410.293 2.037 50 0 HEAARN CCOC(=O)C1CCN(CC(=O)Nc2c3ccc(C)cc3[nH]c2C(=O)OC)CC1 ZINC000005216263 560543743 /nfs/dbraw/zinc/54/37/43/560543743.db2.gz UPXVFRPPFGOSKZ-UHFFFAOYSA-N 0 0 401.463 2.477 50 0 HEAARN Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnnn2-c2cccc(F)c2)cc1 ZINC000005220016 560544337 /nfs/dbraw/zinc/54/43/37/560544337.db2.gz AWWASZRHKZIDCG-UHFFFAOYSA-N 0 0 414.466 2.299 50 0 HEAARN C[C@@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C ZINC000206245366 560555042 /nfs/dbraw/zinc/55/50/42/560555042.db2.gz VDQVKGDUWVNFME-DYVFJYSZSA-N 0 0 405.458 2.281 50 0 HEAARN CCc1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CCN(c4ccccc4)CC3)=N2)cc1 ZINC000005274248 560561245 /nfs/dbraw/zinc/56/12/45/560561245.db2.gz XWVDPMAFEVGDFO-FQEVSTJZSA-N 0 0 405.502 2.254 50 0 HEAARN Cc1cc(CSc2ncccc2C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)no1 ZINC000061985792 560564662 /nfs/dbraw/zinc/56/46/62/560564662.db2.gz AHELCVPNNRHTCW-AWEZNQCLSA-N 0 0 424.548 2.072 50 0 HEAARN COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)c1nnc(-c2ccccc2)o1 ZINC000005320506 560564704 /nfs/dbraw/zinc/56/47/04/560564704.db2.gz AOUVHCIUXMCKRK-NSHDSACASA-N 0 0 403.416 2.311 50 0 HEAARN O=C(NCc1nc2ccccc2[nH]1)[C@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1 ZINC000062022871 560567497 /nfs/dbraw/zinc/56/74/97/560567497.db2.gz JQLRKQSGNNRZSM-HNNXBMFYSA-N 0 0 402.462 2.071 50 0 HEAARN Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2ccc(O)cc2O)OCC3)c(=O)n(C)c1=O ZINC000005348262 560570996 /nfs/dbraw/zinc/57/09/96/560570996.db2.gz VYTUBYXDFLNDGO-NRFANRHFSA-N 0 0 419.437 2.237 50 0 HEAARN C[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000002644718 560586935 /nfs/dbraw/zinc/58/69/35/560586935.db2.gz GJWJSASIXYODGX-SNVBAGLBSA-N 0 0 405.457 2.128 50 0 HEAARN CC(C)CCNC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000002652287 560587152 /nfs/dbraw/zinc/58/71/52/560587152.db2.gz OEVGCPJXBJEQAP-UHFFFAOYSA-N 0 0 408.476 2.077 50 0 HEAARN CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCCC3=CCCCC3)cc21 ZINC000005442235 560587770 /nfs/dbraw/zinc/58/77/70/560587770.db2.gz RBGPNTOQHLZHLW-UHFFFAOYSA-N 0 0 405.520 2.344 50 0 HEAARN Cc1cc(C)c(C(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1C ZINC000003380566 560593955 /nfs/dbraw/zinc/59/39/55/560593955.db2.gz GLMNAMCAHLQUMT-OAHLLOKOSA-N 0 0 414.483 2.465 50 0 HEAARN CCCCN1C(=O)C(=O)N(CC(=O)Nc2sc(C)c(CC)c2C(=O)OCC)C1=O ZINC000005568804 560616478 /nfs/dbraw/zinc/61/64/78/560616478.db2.gz NSZMUNHZYBMIIK-UHFFFAOYSA-N 0 0 423.491 2.325 50 0 HEAARN CNC(=O)NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1 ZINC000005077413 560624307 /nfs/dbraw/zinc/62/43/07/560624307.db2.gz SSAPUNZQTDRDDU-UHFFFAOYSA-N 0 0 400.460 2.375 50 0 HEAARN COc1ccc(NC(=O)CCc2ccccc2)cc1S(=O)(=O)N1CCOCC1 ZINC000005578785 560624410 /nfs/dbraw/zinc/62/44/10/560624410.db2.gz UUWCDYQWLCOMSN-UHFFFAOYSA-N 0 0 404.488 2.287 50 0 HEAARN Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1C ZINC000005229299 560625328 /nfs/dbraw/zinc/62/53/28/560625328.db2.gz IFPABEZEEPNRMU-YXJHDRRASA-N 0 0 410.536 2.208 50 0 HEAARN O=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 ZINC000005315121 560625876 /nfs/dbraw/zinc/62/58/76/560625876.db2.gz BSKLLOPSTUKAAX-UHFFFAOYSA-N 0 0 407.879 2.135 50 0 HEAARN CCOC(=O)[C@H]1CCCN1S(=O)(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000062580275 560631487 /nfs/dbraw/zinc/63/14/87/560631487.db2.gz HXSVRZGXDVNEDE-IAGOWNOFSA-N 0 0 424.519 2.257 50 0 HEAARN O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000005638021 560635802 /nfs/dbraw/zinc/63/58/02/560635802.db2.gz NFVAPCKEOKNMHO-UHFFFAOYSA-N 0 0 416.499 2.215 50 0 HEAARN COc1ccc(C=CC(=O)NC(=S)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc1 ZINC000016041695 560655092 /nfs/dbraw/zinc/65/50/92/560655092.db2.gz PXKQLHCMZSGNRK-NGXUEJOTSA-N 0 0 409.511 2.391 50 0 biogenic HEAARN Cc1ccn2cc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3O)nc2c1 ZINC000017360551 560711505 /nfs/dbraw/zinc/71/15/05/560711505.db2.gz FUISEHRRKBUHHO-UHFFFAOYSA-N 0 0 400.460 2.385 50 0 HEAARN COc1ccc(N2C(=O)N[C@H](CCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)C2=O)cc1 ZINC000409414523 560723294 /nfs/dbraw/zinc/72/32/94/560723294.db2.gz LPTFIKBKZMAIIG-QXATTWAWSA-N 0 0 415.490 2.054 50 0 HEAARN CN(C)[C@H](CNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1ccccc1Cl ZINC000017702514 560723551 /nfs/dbraw/zinc/72/35/51/560723551.db2.gz XBBUATJQNBTJQE-QGZVFWFLSA-N 0 0 400.866 2.175 50 0 HEAARN COc1cc(C(=O)N2CC[C@@H](S(=O)(=O)Cc3ccco3)C2)cc(OC)c1OC ZINC000206692714 560730791 /nfs/dbraw/zinc/73/07/91/560730791.db2.gz WPDSQVYVTJJMOG-OAHLLOKOSA-N 0 0 409.460 2.135 50 0 HEAARN COC(=O)Nc1ccc(S(=O)(=O)NC[C@](C)(O)Cc2ccc(OC)cc2)cc1 ZINC000206707137 560733124 /nfs/dbraw/zinc/73/31/24/560733124.db2.gz FZRBMVCULSCSKM-LJQANCHMSA-N 0 0 408.476 2.146 50 0 HEAARN O=C(NCCn1cc(-c2cccnc2)cn1)c1ccccc1S(=O)(=O)C(F)F ZINC000585148368 560741847 /nfs/dbraw/zinc/74/18/47/560741847.db2.gz JEULZJOEAXRECP-UHFFFAOYSA-N 0 0 406.414 2.371 50 0 HEAARN CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000006730517 560746619 /nfs/dbraw/zinc/74/66/19/560746619.db2.gz YLLVFNZHFHAMEP-UHFFFAOYSA-N 0 0 423.535 2.084 50 0 HEAARN Cn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc2c(c1)OCCO2 ZINC000100859785 560760260 /nfs/dbraw/zinc/76/02/60/560760260.db2.gz HFNZUPKADLLECY-HNENSFHCSA-N 0 0 404.469 2.156 50 0 HEAARN Cc1nc(-c2c(=O)n(CC(=O)Nc3c(C)cc(C)cc3C)c(=O)n3c2CCCC3)no1 ZINC000169763900 560765894 /nfs/dbraw/zinc/76/58/94/560765894.db2.gz YJFHKSFPXWIRFN-UHFFFAOYSA-N 0 0 423.473 2.269 50 0 HEAARN CCOC(=O)c1cc(C(=O)OC)c(N2C(=O)C[C@@H](N(O)c3ccccc3)C2=O)s1 ZINC000101039410 560767115 /nfs/dbraw/zinc/76/71/15/560767115.db2.gz PSEBZKVKYNDCFJ-CYBMUJFWSA-N 0 0 418.427 2.239 50 0 HEAARN Cc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1C ZINC000018040985 560774312 /nfs/dbraw/zinc/77/43/12/560774312.db2.gz YZRHRPFOWFKLOS-UHFFFAOYSA-N 0 0 414.506 2.201 50 0 HEAARN COc1cc2c(cc1OC)[C@H](NC(=O)CCCn1nnc3ccccc3c1=O)CC2 ZINC000583652493 560779316 /nfs/dbraw/zinc/77/93/16/560779316.db2.gz ZXQGHHDISCMEOD-QGZVFWFLSA-N 0 0 408.458 2.393 50 0 HEAARN CCOc1ccc2[nH]c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nc2c1 ZINC000005691294 560785900 /nfs/dbraw/zinc/78/59/00/560785900.db2.gz SUIIIYNINFQMKB-UHFFFAOYSA-N 0 0 417.491 2.340 50 0 HEAARN O=C(Cn1cnc2c3ccccc3oc2c1=O)NC(=O)Nc1ccc2c(c1)OCO2 ZINC000024424772 560793799 /nfs/dbraw/zinc/79/37/99/560793799.db2.gz YRKNNHFSZSCETN-UHFFFAOYSA-N 0 0 406.354 2.220 50 0 HEAARN CN1c2ccccc2[C@H](c2c(-c3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000101859513 560803965 /nfs/dbraw/zinc/80/39/65/560803965.db2.gz KZJWGKGPVUYMCK-MRXNPFEDSA-N 0 0 400.438 2.341 50 0 HEAARN Cc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c(Br)c1 ZINC000102063371 560807645 /nfs/dbraw/zinc/80/76/45/560807645.db2.gz JTHQXTQRCITSHK-UHFFFAOYSA-N 0 0 424.276 2.397 50 0 HEAARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000102398708 560810555 /nfs/dbraw/zinc/81/05/55/560810555.db2.gz CPEZLLNHEHGIRG-KBPBESRZSA-N 0 0 421.444 2.317 50 0 HEAARN C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O ZINC000102548869 560814720 /nfs/dbraw/zinc/81/47/20/560814720.db2.gz ZTAHGYQEAVPBTR-WJONJSRFSA-N 0 0 414.506 2.351 50 0 HEAARN CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000103006833 560836453 /nfs/dbraw/zinc/83/64/53/560836453.db2.gz AHPGROZMBPSROY-HXUWFJFHSA-N 0 0 422.485 2.233 50 0 HEAARN CC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)C1 ZINC000103712632 560844084 /nfs/dbraw/zinc/84/40/84/560844084.db2.gz WBCKWYURXZGXHK-ZMSDIMECSA-N 0 0 421.563 2.300 50 0 HEAARN CC[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)C1 ZINC000103712642 560844105 /nfs/dbraw/zinc/84/41/05/560844105.db2.gz WBCKWYURXZGXHK-UXLLHSPISA-N 0 0 421.563 2.300 50 0 HEAARN O=C(Nc1ccon1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000016607524 560845639 /nfs/dbraw/zinc/84/56/39/560845639.db2.gz LQELDBPQWQPDGQ-UHFFFAOYSA-N 0 0 414.281 2.477 50 0 HEAARN O=c1oc2cc(S(=O)(=O)N3CCCCC3)ccc2n1Cc1noc(C2CCC2)n1 ZINC000096322168 560848937 /nfs/dbraw/zinc/84/89/37/560848937.db2.gz PBFGKMWYJGBMCB-UHFFFAOYSA-N 0 0 418.475 2.468 50 0 HEAARN C[C@H](C(=O)Nc1cccc(F)c1)N1CCN(CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000104249847 560850039 /nfs/dbraw/zinc/85/00/39/560850039.db2.gz VAKVZHHLRGGHAF-FGTMMUONSA-N 0 0 404.530 2.275 50 0 HEAARN CC(=O)C[C@@H]1N(Cc2ccccc2)C(=O)[C@@H]2N(C3CCCCC3)C(=O)[C@H]3CC(=O)O[C@]231 ZINC000104779588 560854891 /nfs/dbraw/zinc/85/48/91/560854891.db2.gz CNTXLZRAGOQUSX-RLIDHQHUSA-N 0 0 424.497 2.222 50 0 HEAARN COc1ccc([C@H]2[C@@H](S(=O)(=O)NCc3ccccc3F)CON2C)cc1OC ZINC000105049391 560860635 /nfs/dbraw/zinc/86/06/35/560860635.db2.gz VBPTURRYYJMEOP-OALUTQOASA-N 0 0 410.467 2.249 50 0 HEAARN CCc1ccccc1NC(=O)Cn1ccn(-c2ccc(OC)c(OC)c2)c(=O)c1=O ZINC000004570000 560861034 /nfs/dbraw/zinc/86/10/34/560861034.db2.gz RYAJMMIMNQSNSB-UHFFFAOYSA-N 0 0 409.442 2.218 50 0 HEAARN O=C(c1cnc2ccccn2c1=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000014848466 560870554 /nfs/dbraw/zinc/87/05/54/560870554.db2.gz WGABTYWGELWCDT-UHFFFAOYSA-N 0 0 403.364 2.071 50 0 HEAARN Cc1nc2ccccc2c(=O)n1CC(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1 ZINC000105837955 560877723 /nfs/dbraw/zinc/87/77/23/560877723.db2.gz UDVQLMBDQIJAPW-KRWDZBQOSA-N 0 0 420.517 2.429 50 0 HEAARN CN(C(=O)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F)c1ccccc1 ZINC000012031296 560887197 /nfs/dbraw/zinc/88/71/97/560887197.db2.gz PEPAIVSBFMHFMC-HNNXBMFYSA-N 0 0 411.476 2.063 50 0 HEAARN CC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)c1 ZINC000012029829 560887551 /nfs/dbraw/zinc/88/75/51/560887551.db2.gz KGPIPHRJEXNHGP-SFHVURJKSA-N 0 0 421.496 2.102 50 0 HEAARN NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1cc(Br)cnc1Cl ZINC000106866893 560893915 /nfs/dbraw/zinc/89/39/15/560893915.db2.gz OVALNEZNMVFVJL-LSJOCFKGSA-N 0 0 422.732 2.305 50 0 HEAARN C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N1CCN([C@H](C)C(=O)N2CCCCC2)CC1 ZINC000107152822 560895669 /nfs/dbraw/zinc/89/56/69/560895669.db2.gz GAFSQYNYZSVIKB-IPMKNSEASA-N 0 0 418.557 2.410 50 0 HEAARN COc1ccc(NC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1OC ZINC000012229723 560896071 /nfs/dbraw/zinc/89/60/71/560896071.db2.gz UGZYDLRCMUFWHJ-CQSZACIVSA-N 0 0 405.476 2.390 50 0 HEAARN O=C(CN1CCN(C(=O)/C(=C/c2ccccc2)c2ccccc2)CC1)N1CCOCC1 ZINC000109091326 568420925 /nfs/dbraw/zinc/42/09/25/568420925.db2.gz ICOCGZNLYJNHSK-FCDQGJHFSA-N 0 0 419.525 2.230 50 0 HEAARN COc1cccc(CNC(=O)Cn2nc3ccc(SC(C)(C)C)nn3c2=O)c1 ZINC000045970912 568422967 /nfs/dbraw/zinc/42/29/67/568422967.db2.gz NLPYMRUKIOPKKT-UHFFFAOYSA-N 0 0 401.492 2.107 50 0 HEAARN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)NCCCC(=O)Nc2ccccc2)n1 ZINC000046086222 568428068 /nfs/dbraw/zinc/42/80/68/568428068.db2.gz MWYGNDRONDGWCK-UHFFFAOYSA-N 0 0 424.910 2.462 50 0 HEAARN CCS(=O)(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccc(OC)cc3)s2)C1 ZINC000046123789 568428379 /nfs/dbraw/zinc/42/83/79/568428379.db2.gz QCUOPGUOENTDAF-LBPRGKRZSA-N 0 0 410.521 2.328 50 0 HEAARN Cc1cccc(C(=O)N(CCS(=O)(=O)N2CCNCC2)C2CCCCCC2)c1 ZINC000046140782 568430151 /nfs/dbraw/zinc/43/01/51/568430151.db2.gz QXSDCHHGYJLUKW-UHFFFAOYSA-N 0 0 407.580 2.395 50 0 HEAARN COc1ccc(OCC(=O)N2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000046145134 568430433 /nfs/dbraw/zinc/43/04/33/568430433.db2.gz PEJOLVFVPVVINP-UHFFFAOYSA-N 0 0 418.515 2.352 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C)C(=O)NCCOc2cccc(C)c2)cc1 ZINC000047661856 568430744 /nfs/dbraw/zinc/43/07/44/568430744.db2.gz IQRDMCKYWLZSCZ-HNNXBMFYSA-N 0 0 404.488 2.311 50 0 HEAARN Cc1cc(C)n(-c2ccc(CNC(=O)CCn3nc(-c4cccs4)oc3=O)cn2)n1 ZINC000048261507 568433656 /nfs/dbraw/zinc/43/36/56/568433656.db2.gz BKCNBCSYHDWZHX-UHFFFAOYSA-N 0 0 424.486 2.469 50 0 HEAARN COCCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000048274591 568435329 /nfs/dbraw/zinc/43/53/29/568435329.db2.gz LBCFBOAKCNVJMH-UHFFFAOYSA-N 0 0 410.467 2.409 50 0 HEAARN C[C@@H]1CCCN(S(=O)(=O)NCc2ccnc(OCc3ccc4c(c3)OCO4)c2)C1 ZINC000048275094 568435523 /nfs/dbraw/zinc/43/55/23/568435523.db2.gz SALIEOQMMSIUBR-OAHLLOKOSA-N 0 0 419.503 2.456 50 0 HEAARN CCOC(=O)c1cc2cc(NC(=O)c3cn(CC(=O)N(C)C)nn3)ccc2s1 ZINC000048302199 568437735 /nfs/dbraw/zinc/43/77/35/568437735.db2.gz CRWOEWGDCFNNPP-UHFFFAOYSA-N 0 0 401.448 2.010 50 0 HEAARN COc1ccc(OC)c(CN(c2cnn(C)c2)S(=O)(=O)N2CCC[C@@H](C)C2)c1 ZINC000048303114 568437978 /nfs/dbraw/zinc/43/79/78/568437978.db2.gz HMNBWAMFIRPDLR-OAHLLOKOSA-N 0 0 408.524 2.421 50 0 HEAARN CN(C)[C@H](CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1Cl ZINC000048314697 568438091 /nfs/dbraw/zinc/43/80/91/568438091.db2.gz PESPLSMUJXKLGJ-QGZVFWFLSA-N 0 0 416.952 2.325 50 0 HEAARN CCOc1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(OC)cc4)no3)CC2)cn1 ZINC000048326164 568439025 /nfs/dbraw/zinc/43/90/25/568439025.db2.gz BFWCKOGAMVSLTA-UHFFFAOYSA-N 0 0 423.473 2.497 50 0 HEAARN CCCCNC(=O)[C@H]1CC[C@H](C)N(S(=O)(=O)c2ccsc2C(=O)OC)C1 ZINC000048313134 568439205 /nfs/dbraw/zinc/43/92/05/568439205.db2.gz MXGAZTLHFAMONG-STQMWFEESA-N 0 0 402.538 2.240 50 0 HEAARN CN(C)S(=O)(=O)c1ccccc1CNCc1c[nH]nc1-c1ccc2c(c1)OCO2 ZINC000048341078 568440414 /nfs/dbraw/zinc/44/04/14/568440414.db2.gz BGLNRBAKDJIOIJ-UHFFFAOYSA-N 0 0 414.487 2.346 50 0 HEAARN CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)CCn2nnc3ccccc3c2=O)c1 ZINC000048356305 568441157 /nfs/dbraw/zinc/44/11/57/568441157.db2.gz OXFHTYUNQYIUGJ-OAHLLOKOSA-N 0 0 407.474 2.483 50 0 HEAARN O=C(c1nnc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3F)c[nH]2)o1)N1CCCC1 ZINC000085808601 568442275 /nfs/dbraw/zinc/44/22/75/568442275.db2.gz PUMDLNFLJQMFNW-UHFFFAOYSA-N 0 0 423.401 2.380 50 0 HEAARN O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000049026244 568445566 /nfs/dbraw/zinc/44/55/66/568445566.db2.gz ZMSYXHIMLMQLEA-UHFFFAOYSA-N 0 0 416.865 2.160 50 0 HEAARN O=C(Cn1cnc(-c2cccs2)cc1=O)NCCOc1ccc(-c2ccco2)nn1 ZINC000049028342 568445644 /nfs/dbraw/zinc/44/56/44/568445644.db2.gz AEOURHZAHBDKCA-UHFFFAOYSA-N 0 0 423.454 2.217 50 0 HEAARN Cc1ccc(NC(=O)Cn2nc3c(N4C[C@H](C)C[C@H](C)C4)nccn3c2=O)c(F)c1 ZINC000049400256 568447448 /nfs/dbraw/zinc/44/74/48/568447448.db2.gz COMADINVLBLORS-GASCZTMLSA-N 0 0 412.469 2.460 50 0 HEAARN COc1cccc(NC(=O)Cn2c3csnc3c(=O)n(Cc3ccccc3)c2=O)c1 ZINC000049403796 568448310 /nfs/dbraw/zinc/44/83/10/568448310.db2.gz NIOGQECTEWNJPU-UHFFFAOYSA-N 0 0 422.466 2.315 50 0 HEAARN CCOc1ccccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCCC2)c1=O ZINC000049409010 568449465 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568586787 /nfs/dbraw/zinc/58/67/87/568586787.db2.gz ITLYPFVRLMZGIY-OAQYLSRUSA-N 0 0 413.474 2.395 50 0 HEAARN O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000028201766 568594365 /nfs/dbraw/zinc/59/43/65/568594365.db2.gz XUFPJJPQFXEBIY-UHFFFAOYSA-N 0 0 410.927 2.144 50 0 HEAARN O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccccn2)N1CCN1CCOCC1 ZINC000020308135 568598112 /nfs/dbraw/zinc/59/81/12/568598112.db2.gz OXOPAUXGKFWVFW-LJQANCHMSA-N 0 0 409.417 2.205 50 0 HEAARN COc1cccc(Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)c1 ZINC000020345172 568599459 /nfs/dbraw/zinc/59/94/59/568599459.db2.gz QAWCIIMBFVHSPI-UHFFFAOYSA-N 0 0 422.485 2.087 50 0 HEAARN C[C@H](C(=O)N(C)Cc1ccccc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000095357453 568601505 /nfs/dbraw/zinc/60/15/05/568601505.db2.gz YISYRFKVBWKIIY-GOSISDBHSA-N 0 0 412.509 2.429 50 0 HEAARN COc1ccc(NC(=O)Cn2ccn(-c3ccc(F)cc3)c(=O)c2=O)cc1Cl ZINC000020488806 568613613 /nfs/dbraw/zinc/61/36/13/568613613.db2.gz VFBFYYUICDCZGV-UHFFFAOYSA-N 0 0 403.797 2.439 50 0 HEAARN Cc1noc(CN2CCN(C(=O)[C@H]3CCCC[C@]3(C)NC(=O)OC(C)(C)C)CC2)n1 ZINC000095451706 568614844 /nfs/dbraw/zinc/61/48/44/568614844.db2.gz LSFZJJLPTASZOL-IERDGZPVSA-N 0 0 421.542 2.496 50 0 HEAARN COC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cn1 ZINC000095455464 568616984 /nfs/dbraw/zinc/61/69/84/568616984.db2.gz RAEGTFNQAARSQM-MRXNPFEDSA-N 0 0 404.444 2.165 50 0 HEAARN COC(=O)CCN1CCN(C(=O)COc2ccccc2OCC(F)(F)F)[C@H](C)C1 ZINC000095460251 568619992 /nfs/dbraw/zinc/61/99/92/568619992.db2.gz GZFJVUPLQDMHDJ-CQSZACIVSA-N 0 0 418.412 2.102 50 0 HEAARN CCN(CC)C(=O)CN(C)C(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000040120848 568620723 /nfs/dbraw/zinc/62/07/23/568620723.db2.gz NZYGGQSULQCROF-OAHLLOKOSA-N 0 0 413.440 2.381 50 0 HEAARN O=S(=O)(NC[C@H]1CCN(c2ccc(F)cc2)C1)c1ccccc1Cn1cncn1 ZINC000095465345 568623377 /nfs/dbraw/zinc/62/33/77/568623377.db2.gz QKYFHKPFBVWMME-MRXNPFEDSA-N 0 0 415.494 2.270 50 0 HEAARN O=C(Nc1csc(-c2ccccn2)n1)N1CCC[C@@H](C(=O)N2CCOCC2)C1 ZINC000095466982 568624496 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O=C(NCCc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 ZINC000020744223 568641481 /nfs/dbraw/zinc/64/14/81/568641481.db2.gz FQWYNTHSRQOZEQ-UHFFFAOYSA-N 0 0 421.906 2.177 50 0 HEAARN Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1 ZINC000020761866 568642391 /nfs/dbraw/zinc/64/23/91/568642391.db2.gz KOQTZBRERJDKGY-UHFFFAOYSA-N 0 0 423.878 2.239 50 0 HEAARN CC(=O)Nc1cccc2c1CCN(Cc1c(C)nn(CCS(C)(=O)=O)c1C)C2 ZINC000225493474 568643070 /nfs/dbraw/zinc/64/30/70/568643070.db2.gz MDGARIYNDACNDG-UHFFFAOYSA-N 0 0 404.536 2.061 50 0 HEAARN COCCNC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1 ZINC000020848803 568644823 /nfs/dbraw/zinc/64/48/23/568644823.db2.gz WWUDPDCCRFXKKA-LJQANCHMSA-N 0 0 406.479 2.267 50 0 HEAARN COC(=O)c1ccc(Cn2nc(N3CCN(c4ccc(F)cc4)CC3)ccc2=O)o1 ZINC000020855760 568645504 /nfs/dbraw/zinc/64/55/04/568645504.db2.gz PLGMVOJCJVEHCZ-UHFFFAOYSA-N 0 0 412.421 2.137 50 0 HEAARN CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2nc(C)nc2C(F)F)c1 ZINC000225544284 568649509 /nfs/dbraw/zinc/64/95/09/568649509.db2.gz AADWCVHQCRNHMJ-UHFFFAOYSA-N 0 0 401.439 2.193 50 0 HEAARN CCc1nn(C)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCCC2)c1 ZINC000225546182 568649732 /nfs/dbraw/zinc/64/97/32/568649732.db2.gz DLJHEKSBALMUKQ-UHFFFAOYSA-N 0 0 406.508 2.464 50 0 HEAARN CCc1ccccc1N1C(=O)CN(S(=O)(=O)CC)C[C@@]1(C)C(=O)NC1CCCC1 ZINC000020928424 568651504 /nfs/dbraw/zinc/65/15/04/568651504.db2.gz UOBLUNIQXZUODT-NRFANRHFSA-N 0 0 421.563 2.065 50 0 HEAARN COc1ccc(NC(=O)Cn2nnc(-c3nc(-c4ccc(F)cc4)no3)c2N)cc1 ZINC000020933327 568652170 /nfs/dbraw/zinc/65/21/70/568652170.db2.gz NDFKFKPZHJQXDL-UHFFFAOYSA-N 0 0 409.381 2.364 50 0 HEAARN CCC(=O)N1CCN(Cc2noc(CCC(=O)N(CC)Cc3ccccc3)n2)CC1 ZINC000020936287 568652416 /nfs/dbraw/zinc/65/24/16/568652416.db2.gz BOTNPZPSFQEZBY-UHFFFAOYSA-N 0 0 413.522 2.105 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CN3c4ccnn4CCC3=O)cc2)C1 ZINC000020938142 568652452 /nfs/dbraw/zinc/65/24/52/568652452.db2.gz AEHQDIXBFJUVDZ-GOSISDBHSA-N 0 0 410.474 2.235 50 0 HEAARN Cc1noc2ncnc(N3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)c12 ZINC000020944995 568653228 /nfs/dbraw/zinc/65/32/28/568653228.db2.gz YTOVWVXYCYVNBS-UHFFFAOYSA-N 0 0 420.517 2.487 50 0 HEAARN CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)CC1 ZINC000020977417 568653863 /nfs/dbraw/zinc/65/38/63/568653863.db2.gz VGOXIXYEBOFNOI-UHFFFAOYSA-N 0 0 413.521 2.020 50 0 HEAARN O=C(NC1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1 ZINC000020994189 568656194 /nfs/dbraw/zinc/65/61/94/568656194.db2.gz CEGSRXPKWSGXAH-CQSZACIVSA-N 0 0 421.519 2.361 50 0 HEAARN Cc1nnc(NC(=O)c2cc(-c3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)s1 ZINC000021000334 568657318 /nfs/dbraw/zinc/65/73/18/568657318.db2.gz SNYBIRHWFSQLDT-CYBMUJFWSA-N 0 0 403.489 2.322 50 0 HEAARN CCc1ccccc1NC(=O)CCn1nc(C)c(S(=O)(=O)N2CCOCC2)c1C ZINC000021029685 568658986 /nfs/dbraw/zinc/65/89/86/568658986.db2.gz ZYIFRPAXFWHFSO-UHFFFAOYSA-N 0 0 420.535 2.112 50 0 HEAARN Cc1nn(CCC(=O)N[C@@H](C)Cc2ccco2)c(C)c1S(=O)(=O)N1CCCC1 ZINC000021029252 568659001 /nfs/dbraw/zinc/65/90/01/568659001.db2.gz LPDIDMSDOAWVJY-AWEZNQCLSA-N 0 0 408.524 2.015 50 0 HEAARN COc1ccc(OC)c([C@H](C)NC(=O)CN[C@@H](c2nnc3n2CCC3)C(C)C)c1 ZINC000095941299 568662186 /nfs/dbraw/zinc/66/21/86/568662186.db2.gz ZFOUMNKUMDRYPM-VBKZILBWSA-N 0 0 401.511 2.406 50 0 HEAARN O=C(CN1CCN(CC(=O)Nc2ccc(Cl)cc2F)CC1)NCc1ccccc1 ZINC000095947112 568664753 /nfs/dbraw/zinc/66/47/53/568664753.db2.gz TYKMJACRGBYZAX-UHFFFAOYSA-N 0 0 418.900 2.352 50 0 HEAARN CSCC[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1nc2ccccc2[nH]1 ZINC000095951064 568667465 /nfs/dbraw/zinc/66/74/65/568667465.db2.gz OGXOLODYMUMEAR-ZQIUZPCESA-N 0 0 412.515 2.425 50 0 HEAARN COCCCNC(=O)[C@@H]1CN(C(=O)CC(C)C)C[C@@H]1c1cc(OC)ccc1OC ZINC000096211448 568668105 /nfs/dbraw/zinc/66/81/05/568668105.db2.gz YVJLWCGVJOCLSH-RTBURBONSA-N 0 0 406.523 2.445 50 0 HEAARN O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)NCCc1cccc(Cl)c1 ZINC000095961228 568670093 /nfs/dbraw/zinc/67/00/93/568670093.db2.gz HUDDQMKQXACAQQ-UHFFFAOYSA-N 0 0 420.985 2.019 50 0 HEAARN O=C(COC(=O)c1ccc(Br)c(O)c1)NC(=O)NCc1cccs1 ZINC000095972812 568671818 /nfs/dbraw/zinc/67/18/18/568671818.db2.gz AYSXGZNWNFLRRE-UHFFFAOYSA-N 0 0 413.249 2.399 50 0 HEAARN CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3ccc(C)o3)cc2)c2cccnc21 ZINC000021153083 568672713 /nfs/dbraw/zinc/67/27/13/568672713.db2.gz WYPCKAAJZFCBQO-UHFFFAOYSA-N 0 0 418.453 2.458 50 0 HEAARN Cc1ccc(-n2nc(C(=O)N3CCC(Cc4ccccc4)CC3)c(=O)n(C)c2=O)cc1 ZINC000021156452 568673864 /nfs/dbraw/zinc/67/38/64/568673864.db2.gz HFASYJROPCPIFP-UHFFFAOYSA-N 0 0 418.497 2.335 50 0 HEAARN Cc1c(C(=O)NC2CCCCC2)c(C)n2cnn(CC(=O)N3CCCCC3)c(=O)c12 ZINC000021161430 568674383 /nfs/dbraw/zinc/67/43/83/568674383.db2.gz UQINGCHBIDLKPK-UHFFFAOYSA-N 0 0 413.522 2.188 50 0 HEAARN Cc1nnc(NCCCN2CCOCC2)c2c1nnn2Cc1ccccc1Cl ZINC000021170007 568676097 /nfs/dbraw/zinc/67/60/97/568676097.db2.gz FIGFTUAXNPWEON-UHFFFAOYSA-N 0 0 401.902 2.366 50 0 HEAARN CC(=O)c1ccc(NC(=O)NCC(O)CNC(=O)Nc2ccc(C(C)=O)cc2)cc1 ZINC000095986304 568676321 /nfs/dbraw/zinc/67/63/21/568676321.db2.gz LILFLDHXCPKELD-UHFFFAOYSA-N 0 0 412.446 2.396 50 0 HEAARN CCS(=O)(=O)N(C)C1CCN(C(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)CC1 ZINC000095993628 568678608 /nfs/dbraw/zinc/67/86/08/568678608.db2.gz XGVLDCVWEWUOMM-QGZVFWFLSA-N 0 0 422.469 2.099 50 0 HEAARN O=C(Nc1nnn(Cc2ccccc2)n1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 ZINC000095997583 568679457 /nfs/dbraw/zinc/67/94/57/568679457.db2.gz MQZHWYRYQHLKGU-QGZVFWFLSA-N 0 0 408.437 2.351 50 0 HEAARN O=C(Nc1ccc(CC[NH+]2CCSCC2)cc1)N1CCC[C@H](c2n[n-]c(=O)o2)C1 ZINC000225852505 568680821 /nfs/dbraw/zinc/68/08/21/568680821.db2.gz QWEGDVUHLBGCKJ-INIZCTEOSA-N 0 0 417.535 2.366 50 0 HEAARN O=C(CN1CCCS1(=O)=O)N1CCCCC[C@H]1c1noc(-c2ccccc2)n1 ZINC000096001349 568681331 /nfs/dbraw/zinc/68/13/31/568681331.db2.gz HHSZKISEZGCMTN-INIZCTEOSA-N 0 0 404.492 2.216 50 0 HEAARN Cn1cc(-c2nc([C@@H]3COCCN3C(=O)c3cc(-c4ccccc4)n[nH]3)no2)cn1 ZINC000096001805 568681404 /nfs/dbraw/zinc/68/14/04/568681404.db2.gz CFFFESQIJVELPF-KRWDZBQOSA-N 0 0 405.418 2.074 50 0 HEAARN C[C@H](NC(=O)CCn1cnc2ccc(Br)cc2c1=O)[C@H]1CCCOC1 ZINC000096002119 568681552 /nfs/dbraw/zinc/68/15/52/568681552.db2.gz RANKICRZTKMWCR-STQMWFEESA-N 0 0 408.296 2.480 50 0 HEAARN Cc1noc2nc(C)cc(C(=O)N3CCC[C@@H](S(=O)(=O)NC4CCCC4)C3)c12 ZINC000096005357 568682356 /nfs/dbraw/zinc/68/23/56/568682356.db2.gz MJISYXYCDZSEMX-OAHLLOKOSA-N 0 0 406.508 2.306 50 0 HEAARN O=C(Cc1ccc(NS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)cc1)N1CCCC1 ZINC000096025690 568686402 /nfs/dbraw/zinc/68/64/02/568686402.db2.gz OAPPGWQWJGYZPF-UHFFFAOYSA-N 0 0 401.444 2.087 50 0 HEAARN NC(=O)c1ccc(/C=C\C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc1 ZINC000096032419 568686906 /nfs/dbraw/zinc/68/69/06/568686906.db2.gz ANMHUAOXDHQLLS-FLIBITNWSA-N 0 0 406.486 2.018 50 0 HEAARN CCN1CCc2nc(NC(=O)CNC(=O)c3ccc(Br)o3)sc2C1 ZINC000021295873 568686963 /nfs/dbraw/zinc/68/69/63/568686963.db2.gz CBRKTJBWPLJKDW-UHFFFAOYSA-N 0 0 413.297 2.245 50 0 HEAARN CO[C@@H](CNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CC2)c1ccccc1C ZINC000096105113 568692419 /nfs/dbraw/zinc/69/24/19/568692419.db2.gz FGTZGVAIWNEHLZ-IBGZPJMESA-N 0 0 400.500 2.496 50 0 HEAARN Cn1cccc1C(=O)N1CCC2(CC1)NC(=O)N(Cc1cccc(Cl)c1)C2=O ZINC000096105571 568693095 /nfs/dbraw/zinc/69/30/95/568693095.db2.gz LSMMTCZWLGXOEW-UHFFFAOYSA-N 0 0 400.866 2.405 50 0 HEAARN CCOC(=O)N1CCc2nn(CC(=O)Nc3cc(Cl)ccc3C)c(=O)cc2C1 ZINC000096105701 568693116 /nfs/dbraw/zinc/69/31/16/568693116.db2.gz QSIPULGMSFAAAZ-UHFFFAOYSA-N 0 0 404.854 2.358 50 0 HEAARN O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1cc(-c2ccccn2)[nH]n1 ZINC000096115536 568695270 /nfs/dbraw/zinc/69/52/70/568695270.db2.gz LLAZLYSKVNIZTA-SFHVURJKSA-N 0 0 402.414 2.281 50 0 biogenic HEAARN COc1ccc([C@@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)cc1OC ZINC000096116281 568695786 /nfs/dbraw/zinc/69/57/86/568695786.db2.gz VBYBDJPUFXFCAU-OAHLLOKOSA-N 0 0 403.431 2.052 50 0 biogenic HEAARN CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(I)cc2)C1 ZINC000033627257 568697866 /nfs/dbraw/zinc/69/78/66/568697866.db2.gz QGOYXWYGAOZJBF-NSHDSACASA-N 0 0 423.272 2.255 50 0 HEAARN C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000018520062 568698803 /nfs/dbraw/zinc/69/88/03/568698803.db2.gz JFCHFEVQLLZSFJ-VIFPVBQESA-N 0 0 417.805 2.465 50 0 HEAARN COc1cccc(/C=C\C(=O)Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1 ZINC000096133875 568701947 /nfs/dbraw/zinc/70/19/47/568701947.db2.gz KABMVMMFHQYCEO-KTKRTIGZSA-N 0 0 415.515 2.283 50 0 HEAARN Cc1ccc(/C=C/S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000096137197 568702050 /nfs/dbraw/zinc/70/20/50/568702050.db2.gz PMRQCYAZTPQGQD-NTEUORMPSA-N 0 0 422.528 2.429 50 0 HEAARN Cc1ccc([C@@H]2[C@@H](C(=O)NCCCn3cnc4ccccc43)OCC(=O)N2C)cc1 ZINC000096181439 568702536 /nfs/dbraw/zinc/70/25/36/568702536.db2.gz OZZPFSOFJGYROW-YADHBBJMSA-N 0 0 406.486 2.450 50 0 HEAARN CCNC(=O)N1C[C@@H](C(=O)NCC(C)C)[C@@H](c2cc(OC)c(OC)c(OC)c2)C1 ZINC000096211411 568704576 /nfs/dbraw/zinc/70/45/76/568704576.db2.gz BPOXDSJZPAILRG-HZPDHXFCSA-N 0 0 407.511 2.230 50 0 HEAARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)N(C)Cc3ccccc3)C2=O)cc1OC ZINC000096221214 568704882 /nfs/dbraw/zinc/70/48/82/568704882.db2.gz WUJFFYGEFANRNX-KRWDZBQOSA-N 0 0 411.458 2.173 50 0 biogenic HEAARN COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3CCc4ccccc4C3)C2=O)cc1 ZINC000096221174 568704970 /nfs/dbraw/zinc/70/49/70/568704970.db2.gz ZIAZWHBXBJJRQY-FQEVSTJZSA-N 0 0 407.470 2.133 50 0 biogenic HEAARN Cc1sc(Cl)nc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000096223471 568705969 /nfs/dbraw/zinc/70/59/69/568705969.db2.gz YLCNGJIYRILIMR-AWEZNQCLSA-N 0 0 407.879 2.229 50 0 HEAARN CC(C)Cn1c(CNC(=O)CCN2C(=O)c3cccnc3C2=O)nc2ccccc21 ZINC000096223583 568706341 /nfs/dbraw/zinc/70/63/41/568706341.db2.gz YAFOKVYRDXUBTP-UHFFFAOYSA-N 0 0 405.458 2.390 50 0 HEAARN O=C(NC1CCCCCC1)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1 ZINC000021530013 568710386 /nfs/dbraw/zinc/71/03/86/568710386.db2.gz SWIBXPSQEIZGEU-GOSISDBHSA-N 0 0 401.532 2.383 50 0 HEAARN Cc1cccc(CNC(=O)c2ccc(CN3CC(=O)N4CSC[C@@H]4C3=O)cc2)c1 ZINC000021530062 568710392 /nfs/dbraw/zinc/71/03/92/568710392.db2.gz DOELQMISRRSQFJ-LJQANCHMSA-N 0 0 409.511 2.169 50 0 HEAARN O=C(C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O)NCCN1CCOCC1 ZINC000021530388 568710509 /nfs/dbraw/zinc/71/05/09/568710509.db2.gz OVXBPMCHZVFPAX-NRFANRHFSA-N 0 0 411.477 2.361 50 0 HEAARN Cc1ccc(CNC(=O)CN2CCCN(Cc3ccccc3F)S2(=O)=O)cc1 ZINC000021531337 568711155 /nfs/dbraw/zinc/71/11/55/568711155.db2.gz ACPQCNMGKQHOFG-UHFFFAOYSA-N 0 0 405.495 2.203 50 0 HEAARN O=C(Nc1ccc(NC(=O)[C@H]2Nc3ccccc3S(=O)(=O)N2)cc1)c1ccco1 ZINC000012414545 568717087 /nfs/dbraw/zinc/71/70/87/568717087.db2.gz NNCOQSASBKCXID-KRWDZBQOSA-N 0 0 412.427 2.201 50 0 HEAARN O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)nc1 ZINC000021588494 568722476 /nfs/dbraw/zinc/72/24/76/568722476.db2.gz ULFJXGHDQJLBSO-UHFFFAOYSA-N 0 0 409.895 2.374 50 0 HEAARN O=C(CCn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc2c(c1)OCCO2 ZINC000012440202 568722912 /nfs/dbraw/zinc/72/29/12/568722912.db2.gz YZEQYOGGSDNGCO-UHFFFAOYSA-N 0 0 417.425 2.382 50 0 HEAARN O=C(Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1)NCCc1c[nH]c2ccccc12 ZINC000012440098 568723195 /nfs/dbraw/zinc/72/31/95/568723195.db2.gz JELSKXAGWOKYRL-UHFFFAOYSA-N 0 0 421.482 2.466 50 0 HEAARN Cc1cccc(C)c1NC(=O)Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O ZINC000096307771 568723636 /nfs/dbraw/zinc/72/36/36/568723636.db2.gz MLHCTDLQQXUJKI-UHFFFAOYSA-N 0 0 415.446 2.471 50 0 HEAARN O=C(NCc1ccccn1)[C@@H]1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2 ZINC000096309542 568723787 /nfs/dbraw/zinc/72/37/87/568723787.db2.gz DAGSNVRLWKMXBO-IBGZPJMESA-N 0 0 414.531 2.364 50 0 biogenic HEAARN CCn1c(=O)c(N2CCN(C(=O)Nc3ccccc3OC)CC2)nc2cccnc21 ZINC000096321632 568729085 /nfs/dbraw/zinc/72/90/85/568729085.db2.gz PURUSRYDNIQZEF-UHFFFAOYSA-N 0 0 408.462 2.174 50 0 HEAARN CCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1OC ZINC000096321912 568729558 /nfs/dbraw/zinc/72/95/58/568729558.db2.gz HOTZRSCIEKXVFQ-UHFFFAOYSA-N 0 0 408.501 2.486 50 0 HEAARN COC(=O)c1ccc2nc(NC(=O)COC(=O)c3nn(C)cc3Cl)sc2c1 ZINC000000878219 568734453 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CO[C@H](CNC(=O)C(=O)Nc1cc2c3c(c1)CCCN3C(=O)C2)c1cccc(F)c1 ZINC000096388804 568744588 /nfs/dbraw/zinc/74/45/88/568744588.db2.gz BOCNHHHESVOPIL-GOSISDBHSA-N 0 0 411.433 2.103 50 0 HEAARN CCCn1c(=O)[nH]c2c(nsc2C(=O)N2CCN(c3cccc(C)c3)CC2)c1=O ZINC000096396683 568745220 /nfs/dbraw/zinc/74/52/20/568745220.db2.gz JEZOSHGRVLMQQR-UHFFFAOYSA-N 0 0 413.503 2.239 50 0 HEAARN COc1ccc(CNC(=O)c2nc3nc(C)cc(C)c3c(N3CCOCC3)n2)cc1 ZINC000096396780 568745469 /nfs/dbraw/zinc/74/54/69/568745469.db2.gz AJPLDUJVXPPGNU-UHFFFAOYSA-N 0 0 407.474 2.417 50 0 HEAARN CCC(=O)NCc1nc2c(n1C)CN(C(=O)c1ccc(Br)cc1)CC2 ZINC000096398505 568747303 /nfs/dbraw/zinc/74/73/03/568747303.db2.gz URLHNYMBBPXCJP-UHFFFAOYSA-N 0 0 405.296 2.407 50 0 HEAARN Cc1cccc(NC(=O)Cn2c3cn(C)nc3c(=O)n(Cc3ccc(F)cc3)c2=O)c1 ZINC000021713870 568748712 /nfs/dbraw/zinc/74/87/12/568748712.db2.gz HANQYVWAZMMMPJ-UHFFFAOYSA-N 0 0 421.432 2.031 50 0 HEAARN C[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)c2ccccc2O1 ZINC000021717697 568750170 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COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000007779503 569309359 /nfs/dbraw/zinc/30/93/59/569309359.db2.gz XCYHXTIMQIBDSM-CYBMUJFWSA-N 0 0 406.460 2.023 50 0 HEAARN O=C(NCc1nnc2ccccn21)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000007898622 569318929 /nfs/dbraw/zinc/31/89/29/569318929.db2.gz SHEIKGSFAFUNGG-UHFFFAOYSA-N 0 0 413.503 2.224 50 0 HEAARN CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(OC)cc3)nn2c1=O ZINC000002249455 569324545 /nfs/dbraw/zinc/32/45/45/569324545.db2.gz AWQUITNIMOQKMP-UYRXBGFRSA-N 0 0 421.478 2.057 50 0 HEAARN COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@H]1c1ccccc1 ZINC000002250117 569324636 /nfs/dbraw/zinc/32/46/36/569324636.db2.gz BQWKASAQCMJDQZ-GOSISDBHSA-N 0 0 403.438 2.468 50 0 HEAARN Cc1cc2c(c(C)c1)NC(=O)/C2=c1\sc2n(c1=O)CN(c1cc(C)cc(C)c1)CN=2 ZINC000002256174 569326312 /nfs/dbraw/zinc/32/63/12/569326312.db2.gz BWQGFVMYYVTMPW-ZZEZOPTASA-N 0 0 418.522 2.349 50 0 HEAARN Cc1cc(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)cc1Br ZINC000230512915 569359701 /nfs/dbraw/zinc/35/97/01/569359701.db2.gz VEGQLFMJYIDROS-UHFFFAOYSA-N 0 0 405.358 2.491 50 0 HEAARN CC(C)c1nc2ccccc2n1CCNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O ZINC000253402646 569365707 /nfs/dbraw/zinc/36/57/07/569365707.db2.gz GNWUGDSQKBNJGP-SFHVURJKSA-N 0 0 419.485 2.417 50 0 biogenic HEAARN CNC(=O)c1ccc(C)c(NC(=O)c2nn(-c3ccc(F)cc3)c(OC)cc2=O)c1 ZINC000253406249 569366014 /nfs/dbraw/zinc/36/60/14/569366014.db2.gz XIQZTODNVKRMHV-UHFFFAOYSA-N 0 0 410.405 2.301 50 0 HEAARN COc1cc(CCC(=O)N2CCOC[C@H]2c2nc[nH]n2)ccc1OCC(F)(F)F ZINC000253416774 569367258 /nfs/dbraw/zinc/36/72/58/569367258.db2.gz XKWMOJWAOMAKFV-ZDUSSCGKSA-N 0 0 414.384 2.287 50 0 HEAARN O=S(=O)(NC[C@H](O)c1ccc2c(c1)OCCO2)c1ccc(Br)s1 ZINC000253471508 569381072 /nfs/dbraw/zinc/38/10/72/569381072.db2.gz CZNDLRYLACVRBZ-JTQLQIEISA-N 0 0 420.306 2.294 50 0 HEAARN COc1ccc(N2C[C@@H](C(=O)NCc3cc(-c4cccnc4)nn3C)CC2=O)cc1 ZINC000253473723 569381500 /nfs/dbraw/zinc/38/15/00/569381500.db2.gz XNNXYBRFNWEGKH-INIZCTEOSA-N 0 0 405.458 2.160 50 0 HEAARN CSCC[C@@H](CO)NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 ZINC000252484531 569387543 /nfs/dbraw/zinc/38/75/43/569387543.db2.gz FYRGMZFPGCHCDL-ZDUSSCGKSA-N 0 0 406.957 2.114 50 0 HEAARN CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCN1CCNC(=O)C1 ZINC000055104990 569388694 /nfs/dbraw/zinc/38/86/94/569388694.db2.gz CAGZTMMRBLBNRR-UHFFFAOYSA-N 0 0 407.517 2.414 50 0 HEAARN O=c1cc(CSc2nc3ncccc3c(=O)n2C[C@H]2CCCO2)nc2ccccn12 ZINC000013369726 569389884 /nfs/dbraw/zinc/38/98/84/569389884.db2.gz RSASPFHSILWJRR-OAHLLOKOSA-N 0 0 421.482 2.271 50 0 HEAARN O=C(Cn1c2ccccc2nc1[C@@H]1CC(=O)N(Cc2ccccc2)C1)N1CCOCC1 ZINC000027755931 569393112 /nfs/dbraw/zinc/39/31/12/569393112.db2.gz JZEPZJQASZWEDB-LJQANCHMSA-N 0 0 418.497 2.411 50 0 HEAARN COc1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@@H]32)c(OC)c1 ZINC000011851688 569399054 /nfs/dbraw/zinc/39/90/54/569399054.db2.gz ISAPGELEXPYRBC-CWIFOLKKSA-N 0 0 409.435 2.039 50 0 HEAARN C=C1c2cc(OC)c(OC)cc2C[C@@H]2N1C(=O)[C@@H](C)N1C(=O)c3ccccc3[C@@]21O ZINC000012888437 569404545 /nfs/dbraw/zinc/40/45/45/569404545.db2.gz MYDISRGNUUMTEC-MCYRLUQKSA-N 0 0 406.438 2.131 50 0 biogenic HEAARN CCOc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 ZINC000013007214 569406664 /nfs/dbraw/zinc/40/66/64/569406664.db2.gz YLEZLLVKHICILD-UHFFFAOYSA-N 0 0 404.488 2.241 50 0 HEAARN C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000013040302 569407849 /nfs/dbraw/zinc/40/78/49/569407849.db2.gz FLKSSNCGXCXZMH-QAPCUYQASA-N 0 0 413.971 2.341 50 0 HEAARN CNC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3C)c2)CC1 ZINC000013357325 569411547 /nfs/dbraw/zinc/41/15/47/569411547.db2.gz ZHXGINFYEUGDIV-UHFFFAOYSA-N 0 0 415.515 2.394 50 0 HEAARN CCOC(=O)c1noc2nc(C)n(CC(=O)Nc3ccc(F)c(Cl)c3)c(=O)c21 ZINC000013362633 569411935 /nfs/dbraw/zinc/41/19/35/569411935.db2.gz DELVDRUQGBIBLW-UHFFFAOYSA-N 0 0 408.773 2.301 50 0 HEAARN CC(CO)(CO)NC(=O)C(=O)N(Cc1ccc(Cl)cc1)c1ccccc1Cl ZINC000328596557 569416164 /nfs/dbraw/zinc/41/61/64/569416164.db2.gz CAEBWDRZJHHFIS-UHFFFAOYSA-N 0 0 411.285 2.386 50 0 HEAARN CC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1c1ccc(NS(C)(=O)=O)cc1 ZINC000328598116 569416247 /nfs/dbraw/zinc/41/62/47/569416247.db2.gz KBIOYEQEPSRTME-KRWDZBQOSA-N 0 0 401.444 2.484 50 0 HEAARN COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)NCc2ccccc2F)cc1 ZINC000019357353 569420200 /nfs/dbraw/zinc/42/02/00/569420200.db2.gz VXJVUOCPNKFIRZ-RZXPCSSPSA-N 0 0 414.433 2.212 50 0 HEAARN CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC[C@@H]1CCC[C@H](O)C1 ZINC000078875004 569421013 /nfs/dbraw/zinc/42/10/13/569421013.db2.gz CQUVZKQDOMEXEB-RYRKJORJSA-N 0 0 414.593 2.062 50 0 HEAARN Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCSC3=O)nnc2N2CCCC2)cc1 ZINC000078879618 569421391 /nfs/dbraw/zinc/42/13/91/569421391.db2.gz NULRWMAJRDIFBS-OAHLLOKOSA-N 0 0 417.560 2.416 50 0 HEAARN COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cn1 ZINC000078949381 569422062 /nfs/dbraw/zinc/42/20/62/569422062.db2.gz AAOVIMPCEJPOGA-GJZGRUSLSA-N 0 0 420.487 2.245 50 0 HEAARN CN(C)C(=O)c1cc(NC(=O)C(=O)NCc2cccc(COC(C)(C)C)c2)ccn1 ZINC000079023743 569424606 /nfs/dbraw/zinc/42/46/06/569424606.db2.gz WNPZOKMGSWFBMU-UHFFFAOYSA-N 0 0 412.490 2.353 50 0 HEAARN CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(c3ncc[nH]3)CC2)c1 ZINC000079048633 569425383 /nfs/dbraw/zinc/42/53/83/569425383.db2.gz NTXZRTMBNHYGQB-UHFFFAOYSA-N 0 0 403.913 2.035 50 0 HEAARN C[C@@H](CC[S@@](C)=O)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1 ZINC000079095868 569427225 /nfs/dbraw/zinc/42/72/25/569427225.db2.gz JXYUCMJNUZJJAV-SXBQZSJRSA-N 0 0 401.554 2.140 50 0 HEAARN CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OCC(N)=O)cc1 ZINC000079190619 569429201 /nfs/dbraw/zinc/42/92/01/569429201.db2.gz ZQWZZZWAKCZION-FXAWDEMLSA-N 0 0 409.394 2.113 50 0 biogenic HEAARN CC(=O)Nc1ccc(NC(=O)[C@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000079478316 569431565 /nfs/dbraw/zinc/43/15/65/569431565.db2.gz WZVSYZFDRKEGHB-KRWDZBQOSA-N 0 0 423.517 2.499 50 0 HEAARN O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)Nc1ccc2c(c1)OCCO2 ZINC000079501938 569432842 /nfs/dbraw/zinc/43/28/42/569432842.db2.gz RMMHEGAFVQJBMC-UHFFFAOYSA-N 0 0 410.474 2.310 50 0 HEAARN O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccnc1Cl ZINC000067239738 571051711 /nfs/dbraw/zinc/05/17/11/571051711.db2.gz VGFMSDCJVBVBHO-UHFFFAOYSA-N 0 0 410.817 2.492 50 0 HEAARN Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)C[C@H]3COc4ccccc4O3)C2=O)cc1 ZINC000008502644 571062563 /nfs/dbraw/zinc/06/25/63/571062563.db2.gz ZDVOEKVFLVBZDY-GAJHUEQPSA-N 0 0 423.469 2.060 50 0 HEAARN Cc1cc(NC(=O)Cn2c(=O)c(CCO)c(C)nc2-c2cccc(Cl)c2)no1 ZINC000067301541 571074276 /nfs/dbraw/zinc/07/42/76/571074276.db2.gz BKZASBQQCQUGAG-UHFFFAOYSA-N 0 0 402.838 2.342 50 0 HEAARN Cc1ccc(F)cc1-n1ccn(CC(=O)NCc2ccc(F)cc2F)c(=O)c1=O ZINC000067320477 571077324 /nfs/dbraw/zinc/07/73/24/571077324.db2.gz WRFPPCXIIIXYRC-UHFFFAOYSA-N 0 0 403.360 2.041 50 0 HEAARN COc1ccc(-n2nc(C(=O)NCc3ccc(F)cc3F)c(=O)cc2OC)cc1 ZINC000067350159 571081503 /nfs/dbraw/zinc/08/15/03/571081503.db2.gz SVQPOCVMBHXIDF-UHFFFAOYSA-N 0 0 401.369 2.458 50 0 HEAARN Cc1ccc(NC(=O)Cn2c3cnn(C)c3c(=O)n(-c3ccc(C)cc3)c2=O)cc1 ZINC000008592168 571086253 /nfs/dbraw/zinc/08/62/53/571086253.db2.gz QPBIIPNXYSATGJ-UHFFFAOYSA-N 0 0 403.442 2.141 50 0 HEAARN Cc1ccc(-n2c(=O)c3c(cnn3C)n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1 ZINC000008592139 571086360 /nfs/dbraw/zinc/08/63/60/571086360.db2.gz BHFMTDVPHSIPRG-UHFFFAOYSA-N 0 0 417.469 2.450 50 0 HEAARN COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 ZINC000038851914 571088435 /nfs/dbraw/zinc/08/84/35/571088435.db2.gz MHLXIEOTBALENL-SFHVURJKSA-N 0 0 418.471 2.337 50 0 HEAARN O=C(NCc1ccccc1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1cccs1 ZINC000008601403 571090153 /nfs/dbraw/zinc/09/01/53/571090153.db2.gz AXVFTGCWSFMTPS-INIZCTEOSA-N 0 0 418.496 2.289 50 0 HEAARN O=C(NCc1ccccc1)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1cccs1 ZINC000008601404 571090311 /nfs/dbraw/zinc/09/03/11/571090311.db2.gz AXVFTGCWSFMTPS-MRXNPFEDSA-N 0 0 418.496 2.289 50 0 HEAARN COC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)cn2C)cc1 ZINC000008609825 571094016 /nfs/dbraw/zinc/09/40/16/571094016.db2.gz HXJDYZFSJGPBAZ-UHFFFAOYSA-N 0 0 419.503 2.485 50 0 HEAARN COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCC[C@H](C)C2)cn1C ZINC000008609924 571094033 /nfs/dbraw/zinc/09/40/33/571094033.db2.gz ZCAMBSLQCPJKQM-HNNXBMFYSA-N 0 0 405.520 2.384 50 0 HEAARN Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCCCCC1 ZINC000008611258 571094705 /nfs/dbraw/zinc/09/47/05/571094705.db2.gz DYZIRQRXYSIRKP-UHFFFAOYSA-N 0 0 415.512 2.441 50 0 HEAARN C[C@H](OC(=O)[C@H](C)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O)C(=O)N(C)Cc1ccccc1 ZINC000008708591 571104497 /nfs/dbraw/zinc/10/44/97/571104497.db2.gz SLXSVKLIWPQNCL-UOVPBQLFSA-N 0 0 400.475 2.140 50 0 HEAARN CCOCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C ZINC000008725094 571107941 /nfs/dbraw/zinc/10/79/41/571107941.db2.gz XAQPMFSAIJMFFS-INIZCTEOSA-N 0 0 424.505 2.047 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)c2cc3c(cc2Br)OCCO3)cc1 ZINC000008753825 571112628 /nfs/dbraw/zinc/11/26/28/571112628.db2.gz XTHYUHZTJATOJB-UHFFFAOYSA-N 0 0 413.249 2.120 50 0 HEAARN CCOCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(Cl)c2)n(C)c1=O ZINC000008778526 571118480 /nfs/dbraw/zinc/11/84/80/571118480.db2.gz SDKBZVJBQSWXCR-UHFFFAOYSA-N 0 0 403.870 2.047 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCC2(c3ccccc3)CC2)cc1 ZINC000008851493 571127242 /nfs/dbraw/zinc/12/72/42/571127242.db2.gz PTCWXLLILDWBJW-UHFFFAOYSA-N 0 0 415.515 2.114 50 0 HEAARN COC[C@H](C)NC(=O)COC(=O)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C ZINC000039642003 571134015 /nfs/dbraw/zinc/13/40/15/571134015.db2.gz ZZNMPRJNZPMYNE-HNAYVOBHSA-N 0 0 406.523 2.433 50 0 HEAARN COc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)c1 ZINC000039931313 571134870 /nfs/dbraw/zinc/13/48/70/571134870.db2.gz FIGOVIRNWSQMMD-UHFFFAOYSA-N 0 0 410.405 2.422 50 0 HEAARN CC(=O)Nc1ccc(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000039978224 571135676 /nfs/dbraw/zinc/13/56/76/571135676.db2.gz YLYDIRRUAKUFPD-HXUWFJFHSA-N 0 0 400.500 2.403 50 0 HEAARN Cc1cc(CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)on1 ZINC000040013315 571138292 /nfs/dbraw/zinc/13/82/92/571138292.db2.gz VFOSBIKUQMQSCK-FQEVSTJZSA-N 0 0 422.485 2.262 50 0 HEAARN Cc1cc(CN2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)on1 ZINC000040013313 571138353 /nfs/dbraw/zinc/13/83/53/571138353.db2.gz VFOSBIKUQMQSCK-HXUWFJFHSA-N 0 0 422.485 2.262 50 0 HEAARN CCOC(=O)CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1 ZINC000008908921 571146660 /nfs/dbraw/zinc/14/66/60/571146660.db2.gz ZAUFAUQAUULBCJ-JTQLQIEISA-N 0 0 424.479 2.324 50 0 HEAARN CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(C)nc1 ZINC000040059963 571146904 /nfs/dbraw/zinc/14/69/04/571146904.db2.gz TUXVNYZBDWOTCF-UHFFFAOYSA-N 0 0 404.492 2.095 50 0 HEAARN O=S(=O)(C1=Cc2ccccc2CC1)N1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000040072328 571152811 /nfs/dbraw/zinc/15/28/11/571152811.db2.gz RDNZOVCUDALIIL-UHFFFAOYSA-N 0 0 422.514 2.101 50 0 HEAARN O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(O)c2)N1[C@@H]1CCS(=O)(=O)C1 ZINC000008917282 571153228 /nfs/dbraw/zinc/15/32/28/571153228.db2.gz YNQWMAQDSYXNQF-ACJLOTCBSA-N 0 0 411.435 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O=S(=O)(c1cccs1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1 ZINC000011697754 132349975 /nfs/dbraw/zinc/34/99/75/132349975.db2.gz FRKRCYUWNMJFFK-UHFFFAOYSA-N 0 0 402.505 2.188 50 0 HEAARN CN(CCc1nc2cc(F)ccc2[nH]1)c1nc2nonc2nc1N1CCSCC1 ZINC000011819287 132351115 /nfs/dbraw/zinc/35/11/15/132351115.db2.gz WGMYMQQMDZIVHP-UHFFFAOYSA-N 0 0 414.470 2.260 50 0 HEAARN Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1CCCc2ccccc21 ZINC000011904633 132351873 /nfs/dbraw/zinc/35/18/73/132351873.db2.gz XBETUYXZBNJYIM-UHFFFAOYSA-N 0 0 420.512 2.203 50 0 HEAARN Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3F)CC2)cc1 ZINC000011938007 132352553 /nfs/dbraw/zinc/35/25/53/132352553.db2.gz KSKADJGURGNQOI-JOCHJYFZSA-N 0 0 424.520 2.173 50 0 HEAARN CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2CC)CCCC4)CC1 ZINC000012389766 132359431 /nfs/dbraw/zinc/35/94/31/132359431.db2.gz KXXKCPIRAVRBOY-UHFFFAOYSA-N 0 0 405.593 2.373 50 0 HEAARN O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)cc1 ZINC000012536938 132362189 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Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)NC(C)C)cc32)cc1 ZINC000020933424 132471619 /nfs/dbraw/zinc/47/16/19/132471619.db2.gz ABBODLBXKKMQJF-UHFFFAOYSA-N 0 0 417.487 2.046 50 0 HEAARN O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(N2CCOCC2)nc1 ZINC000022995309 132476877 /nfs/dbraw/zinc/47/68/77/132476877.db2.gz VGYHBEDGGJLNDY-UHFFFAOYSA-N 0 0 424.482 2.219 50 0 HEAARN CC[C@H](C)N1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000031773813 132498973 /nfs/dbraw/zinc/49/89/73/132498973.db2.gz HFWXPBMCRBRXHY-TUKIKUTGSA-N 0 0 401.326 2.062 50 0 HEAARN COC(=O)c1ccc2c(c1)nc(N1CCC(C(N)=O)CC1)n(-c1ccc(C)cc1)c2=O ZINC000033300537 132785258 /nfs/dbraw/zinc/78/52/58/132785258.db2.gz JXRJGEUODXKNPY-UHFFFAOYSA-N 0 0 420.469 2.182 50 0 HEAARN CC(=O)c1cccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(C)cc3)c2=O)c1 ZINC000040478034 518433761 /nfs/dbraw/zinc/43/37/61/518433761.db2.gz QYQMQOCWZHLHEC-UHFFFAOYSA-N 0 0 416.441 2.186 50 0 HEAARN CC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)c1 ZINC000041164720 518841828 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CCOC(=O)N1CCC(NC(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000077100392 520929487 /nfs/dbraw/zinc/92/94/87/520929487.db2.gz YIBMRZJUABIRRG-UHFFFAOYSA-N 0 0 412.372 2.032 50 0 HEAARN CC1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4c3O)CC2)CC1 ZINC000032915170 521028513 /nfs/dbraw/zinc/02/85/13/521028513.db2.gz XTFUNIZFEFUFTD-UHFFFAOYSA-N 0 0 417.531 2.280 50 0 HEAARN CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 ZINC000032898765 521087505 /nfs/dbraw/zinc/08/75/05/521087505.db2.gz WNAGNRUTTYXNEB-GOSISDBHSA-N 0 0 403.866 2.091 50 0 HEAARN CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cc1 ZINC000032454222 521244021 /nfs/dbraw/zinc/24/40/21/521244021.db2.gz IMEQKXQCJOKEDI-SFHVURJKSA-N 0 0 408.458 2.008 50 0 HEAARN CCOC(=O)c1nnn(CC(=O)Nc2ccccc2C(F)(F)F)c1C(=O)OCC ZINC000020182504 521606423 /nfs/dbraw/zinc/60/64/23/521606423.db2.gz HMEXPRATOVKBCS-UHFFFAOYSA-N 0 0 414.340 2.289 50 0 HEAARN COc1c2c(c(S(=O)(=O)N(C)Cc3ccccc3)c3c1CN(C)CC3)OCO2 ZINC000040309236 521884077 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COc1ccc(OCC(=O)N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000004703506 557584314 /nfs/dbraw/zinc/58/43/14/557584314.db2.gz ZYAPUDUNFUBJOR-UHFFFAOYSA-N 0 0 414.458 2.076 50 0 HEAARN COCCSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)s1 ZINC000004731952 557588269 /nfs/dbraw/zinc/58/82/69/557588269.db2.gz PLICNZMGGFUWBA-NSHDSACASA-N 0 0 408.505 2.277 50 0 HEAARN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C(=O)N1CCOCC1 ZINC000004937811 557615063 /nfs/dbraw/zinc/61/50/63/557615063.db2.gz GCQXEMXNCNAMLO-UHFFFAOYSA-N 0 0 418.471 2.039 50 0 HEAARN COP(=O)(OC)O[C@]1([C@]2(O)C(=O)Nc3ccccc32)C(=O)Nc2ccccc21 ZINC000005102819 557636332 /nfs/dbraw/zinc/63/63/32/557636332.db2.gz YWQSGOXQGUYRGX-MSOLQXFVSA-N 0 0 404.315 2.091 50 0 HEAARN Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)N3CC3)sc2c1 ZINC000002419846 557707178 /nfs/dbraw/zinc/70/71/78/557707178.db2.gz MRPIPDODNXLFJX-UHFFFAOYSA-N 0 0 420.545 2.090 50 0 HEAARN COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1OC ZINC000006702034 557716098 /nfs/dbraw/zinc/71/60/98/557716098.db2.gz NCWIZXBYXZBBPW-UHFFFAOYSA-N 0 0 420.487 2.285 50 0 HEAARN COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)ccc3O)=C2)cc1 ZINC000006800297 557721789 /nfs/dbraw/zinc/72/17/89/557721789.db2.gz BHDCDXMHAKXUHA-UHFFFAOYSA-N 0 0 401.444 2.211 50 0 HEAARN COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@H]1c1ccccc1 ZINC000002710041 557744704 /nfs/dbraw/zinc/74/47/04/557744704.db2.gz MCTSDPAJWCMSEQ-GOSISDBHSA-N 0 0 420.469 2.311 50 0 HEAARN Cn1ncc(NC(=O)c2cnn3c2nc(-c2ccco2)cc3C(F)(F)F)c1C(N)=O ZINC000002778938 557761232 /nfs/dbraw/zinc/76/12/32/557761232.db2.gz QHWCKRWHDBFJLI-UHFFFAOYSA-N 0 0 419.323 2.093 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)on2)cc1 ZINC000007939681 557767887 /nfs/dbraw/zinc/76/78/87/557767887.db2.gz YVNAOSRYIAYPOR-UHFFFAOYSA-N 0 0 417.418 2.450 50 0 HEAARN C[C@@H]1C[C@@H](C)CN(C(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1 ZINC000003007666 557781167 /nfs/dbraw/zinc/78/11/67/557781167.db2.gz DZCXRGVFBIBIQM-IAGOWNOFSA-N 0 0 411.502 2.187 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCOCC2)cc1 ZINC000022767227 557814925 /nfs/dbraw/zinc/81/49/25/557814925.db2.gz LXCLJHNXOHBKCB-GOSISDBHSA-N 0 0 409.533 2.058 50 0 HEAARN COC(=O)c1cc(NC(=O)[C@H]2CC(=O)n3c4ccccc4nc3N2)cc(C(=O)OC)c1 ZINC000008973344 557817079 /nfs/dbraw/zinc/81/70/79/557817079.db2.gz FLPLHIAHVQLYAJ-OAHLLOKOSA-N 0 0 422.397 2.073 50 0 HEAARN COc1ccc(CCNC(=O)CN2c3ccccc3C(=O)N[C@H](C)C2=O)cc1OC ZINC000097531401 557819061 /nfs/dbraw/zinc/81/90/61/557819061.db2.gz AIKFOWQVGQPRQJ-CQSZACIVSA-N 0 0 411.458 2.102 50 0 HEAARN CCOc1ccc2[nH]c(SCC(=O)Nc3nnc(SCC(N)=O)s3)nc2c1 ZINC000009290326 557834790 /nfs/dbraw/zinc/83/47/90/557834790.db2.gz XLRDPNRASDVCOX-UHFFFAOYSA-N 0 0 424.533 2.121 50 0 HEAARN CC(C)[C@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 ZINC000022849476 557838853 /nfs/dbraw/zinc/83/88/53/557838853.db2.gz JZWADTNMRUZMGT-QHCPKHFHSA-N 0 0 418.557 2.269 50 0 HEAARN COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc5c(c3)OCO5)[C@H]4C2=O)c1 ZINC000009410309 557841523 /nfs/dbraw/zinc/84/15/23/557841523.db2.gz MXGQEFBWBJFCKR-XDTJVVMOSA-N 0 0 420.421 2.349 50 0 HEAARN COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1 ZINC000009525958 557844777 /nfs/dbraw/zinc/84/47/77/557844777.db2.gz FZGQSSHTOBIBIT-INIZCTEOSA-N 0 0 410.426 2.316 50 0 HEAARN COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1 ZINC000009525957 557844804 /nfs/dbraw/zinc/84/48/04/557844804.db2.gz FZGQSSHTOBIBIT-MRXNPFEDSA-N 0 0 410.426 2.316 50 0 HEAARN Cc1c(NC(=O)OCCOc2nc(N(C)C)nc(N(C)C)n2)sc(=S)n1C ZINC000009600841 557846833 /nfs/dbraw/zinc/84/68/33/557846833.db2.gz GRDSXTAMQNOPFX-UHFFFAOYSA-N 0 0 413.529 2.069 50 0 HEAARN CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1nonc1NC(C)=O ZINC000009877591 557850766 /nfs/dbraw/zinc/85/07/66/557850766.db2.gz NJHGIBHCZIYOHO-NSHDSACASA-N 0 0 415.479 2.276 50 0 HEAARN CC[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)N1CCN(C)CC1 ZINC000019720141 558258790 /nfs/dbraw/zinc/25/87/90/558258790.db2.gz XVXLXOGNFXXFSV-IBGZPJMESA-N 0 0 408.502 2.221 50 0 HEAARN O=C(NCCCn1ncc2ccccc21)[C@@H]1CCC(=O)N(CCc2ccccn2)C1 ZINC000011665256 558268717 /nfs/dbraw/zinc/26/87/17/558268717.db2.gz IQGQXRQJHWCQDS-LJQANCHMSA-N 0 0 405.502 2.419 50 0 HEAARN COc1ccc([C@@]2(CC(=O)N3CCC[C@H](C(C)=O)C3)CC(=O)N(C3CC3)C2=O)cc1 ZINC000011783071 558274992 /nfs/dbraw/zinc/27/49/92/558274992.db2.gz FFNGROLAWFCCPJ-QMHKHESXSA-N 0 0 412.486 2.072 50 0 HEAARN CO[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3cccnc3)C2=O)C1 ZINC000011790247 558277237 /nfs/dbraw/zinc/27/72/37/558277237.db2.gz UZCLJDFXBNEKJW-YKSBVNFPSA-N 0 0 421.497 2.306 50 0 HEAARN COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)CCc3ccncc3)C2)cc1 ZINC000011820841 558284211 /nfs/dbraw/zinc/28/42/11/558284211.db2.gz WNMFBMMLBNDORL-SFHVURJKSA-N 0 0 417.531 2.240 50 0 HEAARN CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(C(=O)CCN2CCCO2)C1 ZINC000011821737 558284883 /nfs/dbraw/zinc/28/48/83/558284883.db2.gz UZIXMMWDLKZDRO-LJQANCHMSA-N 0 0 402.539 2.129 50 0 HEAARN Cc1cc(C)cc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000019800276 558285233 /nfs/dbraw/zinc/28/52/33/558285233.db2.gz VAYJOIOIBPTFPI-UHFFFAOYSA-N 0 0 401.532 2.273 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N1CCc2ccc(NC(=O)[C@H]3CCCO3)cc2C1 ZINC000011840105 558286459 /nfs/dbraw/zinc/28/64/59/558286459.db2.gz HDPUGKPOTAZASX-QGZVFWFLSA-N 0 0 405.476 2.156 50 0 HEAARN O[C@H](COC[C@H]1COc2ccccc2O1)CN1CCN(c2ccccc2F)CC1 ZINC000019809642 558286471 /nfs/dbraw/zinc/28/64/71/558286471.db2.gz OAVUEWOYZDZZCU-ROUUACIJSA-N 0 0 402.466 2.165 50 0 HEAARN CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)Cn2nc(C)nc2C)C1 ZINC000011841429 558287135 /nfs/dbraw/zinc/28/71/35/558287135.db2.gz ZRPDEBIZHRHNMO-JOCHJYFZSA-N 0 0 414.506 2.318 50 0 HEAARN O=C(C[C@@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1ccccc1 ZINC000019817447 558287858 /nfs/dbraw/zinc/28/78/58/558287858.db2.gz SHBRWXOKMRLBAS-HXUWFJFHSA-N 0 0 419.485 2.285 50 0 HEAARN COc1cccc(-c2nc(CN(CCO)[C@@]3(C)CCS(=O)(=O)C3)c(C)o2)c1OC ZINC000019838207 558293504 /nfs/dbraw/zinc/29/35/04/558293504.db2.gz KODPFLGLFJJPRX-FQEVSTJZSA-N 0 0 424.519 2.039 50 0 HEAARN Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2ccccc2F)cc1 ZINC000019849771 558295313 /nfs/dbraw/zinc/29/53/13/558295313.db2.gz LTKXXJZAEAEHSZ-UHFFFAOYSA-N 0 0 419.522 2.099 50 0 HEAARN COc1ccc([C@H]([C@@H](C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1 ZINC000019879792 558300483 /nfs/dbraw/zinc/30/04/83/558300483.db2.gz APERADPRRICLFL-RTWAWAEBSA-N 0 0 400.475 2.245 50 0 HEAARN CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1 ZINC000019905118 558305579 /nfs/dbraw/zinc/30/55/79/558305579.db2.gz UVAGKERVSFRILJ-UHFFFAOYSA-N 0 0 421.950 2.450 50 0 HEAARN COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(C(C)C)C2)nn1 ZINC000011978461 558305892 /nfs/dbraw/zinc/30/58/92/558305892.db2.gz NOENPKZGUFBXIR-PBHICJAKSA-N 0 0 403.508 2.449 50 0 HEAARN COc1ccc([C@@H](O)[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(CO)c1OC ZINC000019909175 558306073 /nfs/dbraw/zinc/30/60/73/558306073.db2.gz BHLLOBXLOWXZDQ-RBUKOAKNSA-N 0 0 417.458 2.196 50 0 HEAARN Cc1c(C(=O)N(C)C[C@@H]2COCCO2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 ZINC000012025711 558310010 /nfs/dbraw/zinc/31/00/10/558310010.db2.gz SOGLQGIYJTZXDJ-GOSISDBHSA-N 0 0 419.485 2.224 50 0 HEAARN COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N(C)CCO)c3C3CC3)ncc1CC2 ZINC000012030259 558311155 /nfs/dbraw/zinc/31/11/55/558311155.db2.gz CTRMOUJYYJVQSX-UHFFFAOYSA-N 0 0 419.485 2.378 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cnc(N4CCOCC4)nc2C[C@@H]31 ZINC000019960765 558315562 /nfs/dbraw/zinc/31/55/62/558315562.db2.gz FJLUYXJCLXGJRO-IBGZPJMESA-N 0 0 405.458 2.099 50 0 HEAARN CC(C)Cn1c(CN2CCOCC2)nnc1S[C@H](C)C(=O)Nc1nccs1 ZINC000019991416 558317358 /nfs/dbraw/zinc/31/73/58/558317358.db2.gz OPGXBIZJCBBUJS-CYBMUJFWSA-N 0 0 410.569 2.342 50 0 HEAARN CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(OC)c(OC)c2)cc1 ZINC000020013647 558319372 /nfs/dbraw/zinc/31/93/72/558319372.db2.gz GWABSGYICUJOKJ-UHFFFAOYSA-N 0 0 422.503 2.039 50 0 HEAARN O=C(CCOc1ccccc1)Nc1cnn(CC(=O)NCc2ccc3c(c2)OCO3)c1 ZINC000012149584 558338519 /nfs/dbraw/zinc/33/85/19/558338519.db2.gz WDSUGUQHHSOMMO-UHFFFAOYSA-N 0 0 422.441 2.336 50 0 HEAARN Cc1ccc(CN2CCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C[C@@H]2CCO)o1 ZINC000020206938 558346965 /nfs/dbraw/zinc/34/69/65/558346965.db2.gz WIPCYHYBRZMSLP-NRFANRHFSA-N 0 0 424.545 2.455 50 0 HEAARN CC(C)(C)CN1CCNC(=O)[C@@H]1CC(=O)NCc1c[nH]nc1-c1ccc(F)cc1 ZINC000012191812 558347972 /nfs/dbraw/zinc/34/79/72/558347972.db2.gz QRCNKVWFRQJXBZ-KRWDZBQOSA-N 0 0 401.486 2.069 50 0 HEAARN CCc1ccc(C(=O)C[C@]2(O)c3ccccc3N(CN3CCN(C)CC3)C2=O)cc1 ZINC000020414330 558361050 /nfs/dbraw/zinc/36/10/50/558361050.db2.gz UUBFXMNQKJKJDE-DEOSSOPVSA-N 0 0 407.514 2.261 50 0 HEAARN O=C(c1ccc(Cn2cnnn2)cc1)N1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1 ZINC000012299627 558369532 /nfs/dbraw/zinc/36/95/32/558369532.db2.gz CXIGLCOECNXCFB-LJQANCHMSA-N 0 0 420.473 2.209 50 0 HEAARN CCOC(=O)c1csc(CCNC(=O)c2cn(Cc3ccccc3F)nn2)n1 ZINC000012303759 558373099 /nfs/dbraw/zinc/37/30/99/558373099.db2.gz SFLZKPTVILXPOC-UHFFFAOYSA-N 0 0 403.439 2.071 50 0 HEAARN O=C(c1ccc(CS(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1 ZINC000020494478 558379717 /nfs/dbraw/zinc/37/97/17/558379717.db2.gz ZZKMKUCSBKVALQ-UHFFFAOYSA-N 0 0 400.500 2.047 50 0 HEAARN COCCn1c(CN2CCC[C@H](CO)C2)cnc1S(=O)(=O)CC1CCCCC1 ZINC000012317244 558380525 /nfs/dbraw/zinc/38/05/25/558380525.db2.gz VEYAQKIYADJEGZ-SFHVURJKSA-N 0 0 413.584 2.088 50 0 HEAARN CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCCN3CCOCC3)ccc12 ZINC000020533574 558384860 /nfs/dbraw/zinc/38/48/60/558384860.db2.gz VDAWWRNMLHUJBG-MRXNPFEDSA-N 0 0 402.491 2.270 50 0 HEAARN COc1cccc(OC[C@H](O)CNC(=O)c2cn(CCCc3ccccc3)nn2)c1 ZINC000012385451 558394515 /nfs/dbraw/zinc/39/45/15/558394515.db2.gz SBNWPIKPLJLLSH-GOSISDBHSA-N 0 0 410.474 2.089 50 0 HEAARN CCOC(=O)CS(=O)(=O)c1nc(-c2cn(CC)nc2C)cc(C(F)(F)F)n1 ZINC000012396792 558397329 /nfs/dbraw/zinc/39/73/29/558397329.db2.gz WDIVEDACDDDIOA-UHFFFAOYSA-N 0 0 406.386 2.024 50 0 HEAARN COc1ccc(C[C@@H](C)NS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)cc1OC ZINC000012401822 558397500 /nfs/dbraw/zinc/39/75/00/558397500.db2.gz XIAUGXJXNGAILM-GFCCVEGCSA-N 0 0 406.460 2.058 50 0 HEAARN COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3ccccc3Cl)CC2=O)c1 ZINC000020717307 558401897 /nfs/dbraw/zinc/40/18/97/558401897.db2.gz VRMGTBMOPXBGBT-CQSZACIVSA-N 0 0 415.877 2.248 50 0 HEAARN Cc1nn2c(NC(=O)CSCC(=O)Nc3ccc(Cl)cc3)csc2nc1=O ZINC000020721788 558403129 /nfs/dbraw/zinc/40/31/29/558403129.db2.gz BNAMUEQWDMLFDJ-UHFFFAOYSA-N 0 0 423.907 2.423 50 0 HEAARN CC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)N2CCNC(=O)C2(C)C)CC1 ZINC000012429355 558404237 /nfs/dbraw/zinc/40/42/37/558404237.db2.gz VVKOGIJKIWOPAS-UHFFFAOYSA-N 0 0 407.898 2.080 50 0 HEAARN CSCC[C@H](NC(=O)[C@@H]1COc2ccccc2O1)C(=O)Nc1ncc(C)s1 ZINC000020724922 558404461 /nfs/dbraw/zinc/40/44/61/558404461.db2.gz NUSBOCWJFVUICE-WFASDCNBSA-N 0 0 407.517 2.468 50 0 HEAARN O=C(CN1C(=O)c2ccccc2C1=O)N1CCC[C@](CO)(CCOc2ccccc2)C1 ZINC000012429470 558404503 /nfs/dbraw/zinc/40/45/03/558404503.db2.gz MHOZPQLPFTYIBV-DEOSSOPVSA-N 0 0 422.481 2.353 50 0 HEAARN 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CC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000005012332 559228067 /nfs/dbraw/zinc/22/80/67/559228067.db2.gz VHSYGLWLYUBOLK-UHFFFAOYSA-N 0 0 404.473 2.153 50 0 HEAARN COc1ccc(NC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCOCC1 ZINC000005018718 559229006 /nfs/dbraw/zinc/22/90/06/559229006.db2.gz NPLOMESWVRYPHO-UHFFFAOYSA-N 0 0 411.867 2.017 50 0 HEAARN Cn1c2c(nc1N1CCCC1)n(C)c(=O)n(Cc1ccc(Cl)cc1Cl)c2=O ZINC000005026483 559230364 /nfs/dbraw/zinc/23/03/64/559230364.db2.gz STVWPPICFYELMR-UHFFFAOYSA-N 0 0 408.289 2.389 50 0 HEAARN CCn1cc(C(=O)N2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000005042405 559235938 /nfs/dbraw/zinc/23/59/38/559235938.db2.gz SQFWRVZIACPLLG-UHFFFAOYSA-N 0 0 417.531 2.432 50 0 HEAARN C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)N1CCCc3ccccc31)C2=O ZINC000005067340 559240173 /nfs/dbraw/zinc/24/01/73/559240173.db2.gz KLMDBRGRKYSIFI-IVZQSRNASA-N 0 0 413.474 2.010 50 0 HEAARN CCc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 ZINC000005068477 559240448 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401.422 2.171 50 0 HEAARN Cc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1F ZINC000024828357 568467788 /nfs/dbraw/zinc/46/77/88/568467788.db2.gz FPSMQFMUWBUDMM-UHFFFAOYSA-N 0 0 409.458 2.489 50 0 HEAARN Cn1c2nc(Cl)n(Cc3csc(-c4ccc(F)cc4)n3)c2c(=O)n(C)c1=O ZINC000007990178 568487443 /nfs/dbraw/zinc/48/74/43/568487443.db2.gz YRGPCBAQWORBSI-UHFFFAOYSA-N 0 0 405.842 2.398 50 0 HEAARN CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc2c(c1)OCO2 ZINC000000814400 568494201 /nfs/dbraw/zinc/49/42/01/568494201.db2.gz CNQUGKLNIMHOKY-KRWDZBQOSA-N 0 0 401.444 2.484 50 0 HEAARN Cc1ccc(-n2cc(CN3CCn4nc([C@H](O)c5nccn5C)cc4C3)cn2)cc1 ZINC000220605862 568507370 /nfs/dbraw/zinc/50/73/70/568507370.db2.gz IAMKRWBMSLJBGE-NRFANRHFSA-N 0 0 403.490 2.208 50 0 HEAARN Cc1cccc(N2CCN(C(=O)CCn3c4ccccc4n(C)c(=O)c3=O)CC2)c1C ZINC000033272348 568512451 /nfs/dbraw/zinc/51/24/51/568512451.db2.gz SSLZKPWICGBEEF-UHFFFAOYSA-N 0 0 420.513 2.056 50 0 HEAARN Cc1cc(C)n(-c2cc(N3CC(C(=O)NCCOc4ccc(F)cc4)C3)ncn2)n1 ZINC000390826259 568591225 /nfs/dbraw/zinc/59/12/25/568591225.db2.gz GOTMTGWCSICUFT-UHFFFAOYSA-N 0 0 410.453 2.050 50 0 HEAARN COC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](Oc3nc(C)cc(C)n3)C2)cc1 ZINC000390826846 568591250 /nfs/dbraw/zinc/59/12/50/568591250.db2.gz CFWGDVSRKMOGJB-OAHLLOKOSA-N 0 0 406.464 2.114 50 0 HEAARN COC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H](Oc3nc(C)cc(C)n3)C2)cc1 ZINC000390826844 568591265 /nfs/dbraw/zinc/59/12/65/568591265.db2.gz CFWGDVSRKMOGJB-HNNXBMFYSA-N 0 0 406.464 2.114 50 0 HEAARN O=C(Nc1ccc(F)cc1F)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000094992986 568593449 /nfs/dbraw/zinc/59/34/49/568593449.db2.gz DORMYRXPOWCLKI-UHFFFAOYSA-N 0 0 412.396 2.369 50 0 HEAARN O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1 ZINC000020233983 568595375 /nfs/dbraw/zinc/59/53/75/568595375.db2.gz MKAXJHPWXDVKRN-UHFFFAOYSA-N 0 0 418.397 2.348 50 0 HEAARN O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccccn2)N1CCN1CCOCC1 ZINC000020308132 568598150 /nfs/dbraw/zinc/59/81/50/568598150.db2.gz OXOPAUXGKFWVFW-IBGZPJMESA-N 0 0 409.417 2.205 50 0 HEAARN CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1cccc(F)c1 ZINC000020328252 568599225 /nfs/dbraw/zinc/59/92/25/568599225.db2.gz BLAQZQWHRBQNRW-SFHVURJKSA-N 0 0 418.446 2.471 50 0 HEAARN COc1ccccc1OCC(=O)Nc1nc(S(=O)(=O)c2ccccc2)ns1 ZINC000080345968 568602923 /nfs/dbraw/zinc/60/29/23/568602923.db2.gz ZGWIIVOYRYEMGG-UHFFFAOYSA-N 0 0 405.457 2.397 50 0 HEAARN CCCCOc1ccc(-c2nnc(CN3CCC[C@H](CS(N)(=O)=O)C3)o2)cc1 ZINC000095397236 568604381 /nfs/dbraw/zinc/60/43/81/568604381.db2.gz QEJBXGSHEGVZLF-HNNXBMFYSA-N 0 0 408.524 2.416 50 0 HEAARN O=C(NC1CCOCC1)c1coc(CN2CCN(C/C=C/c3ccccc3)CC2)n1 ZINC000020449221 568608697 /nfs/dbraw/zinc/60/86/97/568608697.db2.gz MNQBUIJUMFPJMT-QPJJXVBHSA-N 0 0 410.518 2.414 50 0 HEAARN COc1ccc(C(=O)N(C)CCCn2ccnc2)nc1I ZINC000095445823 568611799 /nfs/dbraw/zinc/61/17/99/568611799.db2.gz AADZUZYSLLZPQD-UHFFFAOYSA-N 0 0 400.220 2.054 50 0 HEAARN COc1ccc(-n2ccn(CC(=O)Nc3ccc(C)cc3C)c(=O)c2=O)cc1OC ZINC000020489037 568614065 /nfs/dbraw/zinc/61/40/65/568614065.db2.gz QAKFDUPKWAEGBW-UHFFFAOYSA-N 0 0 409.442 2.272 50 0 HEAARN CC(C)(C)OC(=O)N1CCOC[C@@H]1c1noc(CCNC(=O)c2ccsc2)n1 ZINC000095450944 568614506 /nfs/dbraw/zinc/61/45/06/568614506.db2.gz FPADTGPQYIJQNI-CYBMUJFWSA-N 0 0 408.480 2.412 50 0 HEAARN COc1ccc(OC)c2c1CN(C[C@@H](O)COc1cccc(C(C)=O)c1)C[C@H]2O ZINC000040120258 568620532 /nfs/dbraw/zinc/62/05/32/568620532.db2.gz VKHDSJUQOZRMLQ-VQIMIIECSA-N 0 0 401.459 2.195 50 0 HEAARN COC(=O)[C@@H](c1ccccc1Cl)N1CCN(c2nccn(C3CC3)c2=O)CC1 ZINC000095464243 568622318 /nfs/dbraw/zinc/62/23/18/568622318.db2.gz WZYNOYVEAWFPLZ-QGZVFWFLSA-N 0 0 402.882 2.268 50 0 HEAARN CCOc1ccccc1N1C[C@H](C(=O)N2CCN(C(=O)N(C)C)CC2(C)C)CC1=O ZINC000095464412 568622478 /nfs/dbraw/zinc/62/24/78/568622478.db2.gz BBRASSUPMIKWHF-MRXNPFEDSA-N 0 0 416.522 2.043 50 0 HEAARN COCCn1cc(C(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)c2ccccc21 ZINC000095473915 568629130 /nfs/dbraw/zinc/62/91/30/568629130.db2.gz WKGSNTKFFHDVQT-OAHLLOKOSA-N 0 0 416.503 2.405 50 0 HEAARN COc1ccc(CCc2nnc(NC(=O)c3nn(C)c(=O)c4ccccc43)[nH]2)cc1 ZINC000095475878 568629925 /nfs/dbraw/zinc/62/99/25/568629925.db2.gz LGIKVJVPCANGDH-UHFFFAOYSA-N 0 0 404.430 2.098 50 0 HEAARN Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CC=C(c2ccc(F)cc2)CC1 ZINC000095476762 568630614 /nfs/dbraw/zinc/63/06/14/568630614.db2.gz QIDFGVUNZIMGCM-UHFFFAOYSA-N 0 0 413.493 2.352 50 0 HEAARN COc1ccccc1CC(=O)NCCn1c(C)nc2cc(OC)c(OC)cc2c1=O ZINC000095476790 568630757 /nfs/dbraw/zinc/63/07/57/568630757.db2.gz PBBKGQSVMLHQQB-UHFFFAOYSA-N 0 0 411.458 2.090 50 0 HEAARN COc1ccc(CCNC(=O)[C@@H]2CC(=O)N(c3n[nH]c4ccccc43)C2)cc1OC ZINC000095477475 568630933 /nfs/dbraw/zinc/63/09/33/568630933.db2.gz PKRCTWGQLWSDQA-OAHLLOKOSA-N 0 0 408.458 2.292 50 0 HEAARN O=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)N1CCSCC1 ZINC000095478342 568631791 /nfs/dbraw/zinc/63/17/91/568631791.db2.gz DGJVPSHPKRLJRP-UHFFFAOYSA-N 0 0 412.559 2.278 50 0 HEAARN CC(C)Cn1nc(CC(=O)NCCCc2nnc3ccccn32)c2ccccc2c1=O ZINC000095478733 568631967 /nfs/dbraw/zinc/63/19/67/568631967.db2.gz RJSHIHFJAOOXFG-UHFFFAOYSA-N 0 0 418.501 2.387 50 0 HEAARN COc1ccc(Cc2nc(NC(=O)CCn3cnc4ccccc4c3=O)n[nH]2)cc1 ZINC000095478849 568631980 /nfs/dbraw/zinc/63/19/80/568631980.db2.gz UEIKZHNWPDWKJO-UHFFFAOYSA-N 0 0 404.430 2.143 50 0 HEAARN C[C@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1nnc(C2CC2)s1 ZINC000095481606 568633779 /nfs/dbraw/zinc/63/37/79/568633779.db2.gz BPUXUJLIHKDZCQ-LBPRGKRZSA-N 0 0 418.498 2.413 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1ccccc1 ZINC000095482532 568634775 /nfs/dbraw/zinc/63/47/75/568634775.db2.gz DFMLCRJJZLOZAE-QGZVFWFLSA-N 0 0 401.532 2.422 50 0 HEAARN CC(C)NS(=O)(=O)NCCNC(=O)c1csc(-c2ccc(Cl)s2)n1 ZINC000225439975 568637972 /nfs/dbraw/zinc/63/79/72/568637972.db2.gz NMXHQNFDTANVGO-UHFFFAOYSA-N 0 0 408.958 2.087 50 0 HEAARN COC(=O)[C@]12CN(C(=O)c3ccc(OCc4cscn4)cc3)C[C@H]1COCC2 ZINC000225438548 568638053 /nfs/dbraw/zinc/63/80/53/568638053.db2.gz PSHCDWLUAJVQGV-MGPUTAFESA-N 0 0 402.472 2.374 50 0 HEAARN O=C(NCCc1ccccc1)C(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 ZINC000020744323 568641399 /nfs/dbraw/zinc/64/13/99/568641399.db2.gz GQBZXGMHRBZBQY-UHFFFAOYSA-N 0 0 421.906 2.177 50 0 HEAARN COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(OC)c1OC)C(C)C ZINC000020762504 568642741 /nfs/dbraw/zinc/64/27/41/568642741.db2.gz PEIDLQFGFLMYJF-FUHWJXTLSA-N 0 0 416.478 2.282 50 0 biogenic HEAARN COc1ccc(NC(=O)CCN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1 ZINC000020767077 568643231 /nfs/dbraw/zinc/64/32/31/568643231.db2.gz MEPUBRPGKXBFRI-UHFFFAOYSA-N 0 0 414.481 2.419 50 0 HEAARN O=C(CN1CCN(CC(=O)Nc2ccccc2F)CC1)Nc1ccc(F)c(F)c1 ZINC000020767051 568643314 /nfs/dbraw/zinc/64/33/14/568643314.db2.gz NKVCDVMCCAMZJX-UHFFFAOYSA-N 0 0 406.408 2.299 50 0 HEAARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc2scc(C)n2c1=O ZINC000020767582 568643548 /nfs/dbraw/zinc/64/35/48/568643548.db2.gz BTQHYLXLANDGAS-UHFFFAOYSA-N 0 0 403.416 2.121 50 0 HEAARN CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@]2(C(=O)NCCn2c3ccccc3[nH]c2=O)C1 ZINC000225504923 568644184 /nfs/dbraw/zinc/64/41/84/568644184.db2.gz CRJQEUQKHORVDJ-IVZQSRNASA-N 0 0 414.506 2.483 50 0 HEAARN CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)NCc1ccco1 ZINC000020932034 568651797 /nfs/dbraw/zinc/65/17/97/568651797.db2.gz NGEKPEXWLFZHQY-GOSISDBHSA-N 0 0 416.474 2.466 50 0 HEAARN Cc1cc(S(N)(=O)=O)ccc1CNC(=O)c1c(F)ccc(OC(F)F)c1F ZINC000225568265 568651929 /nfs/dbraw/zinc/65/19/29/568651929.db2.gz RRCMYKCXBIMQIP-UHFFFAOYSA-N 0 0 406.357 2.452 50 0 HEAARN Cc1c(C)n(-c2ccc(Cl)cc2)c2ncn(CC(=O)N3CCOCC3)c(=O)c12 ZINC000020947427 568653675 /nfs/dbraw/zinc/65/36/75/568653675.db2.gz BFWFMYLLNNFNPC-UHFFFAOYSA-N 0 0 400.866 2.316 50 0 HEAARN Cc1cc(NC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)no1 ZINC000020995655 568656674 /nfs/dbraw/zinc/65/66/74/568656674.db2.gz QJHQDFVICIGWLH-CYBMUJFWSA-N 0 0 417.487 2.473 50 0 HEAARN CN(Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1)Cc1nc2ccccc2o1 ZINC000020995681 568656706 /nfs/dbraw/zinc/65/67/06/568656706.db2.gz OOBQRTULAZELLJ-OAHLLOKOSA-N 0 0 404.492 2.239 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)Nc1ccc(F)cc1 ZINC000021020900 568658279 /nfs/dbraw/zinc/65/82/79/568658279.db2.gz CFMKEYHJWXCUKX-UHFFFAOYSA-N 0 0 405.455 2.240 50 0 HEAARN O=C(c1ccco1)N1CCN(C(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2=O)CC1 ZINC000021045381 568659986 /nfs/dbraw/zinc/65/99/86/568659986.db2.gz FMHABIXMVUDQQO-MRXNPFEDSA-N 0 0 401.850 2.271 50 0 HEAARN O=C(NCCCCc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000021043793 568660022 /nfs/dbraw/zinc/66/00/22/568660022.db2.gz DGOWRJUQQVMUEO-UHFFFAOYSA-N 0 0 402.516 2.460 50 0 HEAARN CC1(C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc4c(cc3F)nc[nH]c4=O)cc21 ZINC000095944022 568662853 /nfs/dbraw/zinc/66/28/53/568662853.db2.gz PMJLYCBHHXUBBY-UHFFFAOYSA-N 0 0 402.407 2.093 50 0 HEAARN CCN(C(=O)CSc1nnc2ccc(S(=O)(=O)N(C)C)cn21)c1ccccc1 ZINC000095944723 568663160 /nfs/dbraw/zinc/66/31/60/568663160.db2.gz MIWJKSRIMYOYQO-UHFFFAOYSA-N 0 0 419.532 2.125 50 0 HEAARN O=C(CN1CCN(CC(=O)Nc2cc(Cl)ccc2F)CC1)NCc1ccccc1 ZINC000095947125 568664686 /nfs/dbraw/zinc/66/46/86/568664686.db2.gz JOUXUWVPMOTTMA-UHFFFAOYSA-N 0 0 418.900 2.352 50 0 HEAARN Cc1nn(-c2ccccc2)c2c1N(CCCC(=O)N1CCOCC1)C(=O)CS2 ZINC000021154654 568673407 /nfs/dbraw/zinc/67/34/07/568673407.db2.gz GMMOQHNAVWCDFZ-UHFFFAOYSA-N 0 0 400.504 2.258 50 0 HEAARN CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)CS(=O)(=O)C2CCCC2)CC1(C)C ZINC000225773829 568673453 /nfs/dbraw/zinc/67/34/53/568673453.db2.gz FPMXADKRGILGIF-OAHLLOKOSA-N 0 0 402.557 2.496 50 0 HEAARN Cc1cc(NC(=O)C(=O)NC[C@H](c2cccn2C)N2CCc3ccccc3C2)no1 ZINC000021155488 568673702 /nfs/dbraw/zinc/67/37/02/568673702.db2.gz XQYVCRQTKDWIHX-LJQANCHMSA-N 0 0 407.474 2.176 50 0 HEAARN O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ccncc2)CC1 ZINC000021182375 568677627 /nfs/dbraw/zinc/67/76/27/568677627.db2.gz OWPSFQVBGMIYIJ-UHFFFAOYSA-N 0 0 401.410 2.487 50 0 HEAARN O=C(c1ccccc1)N1CCC[C@H](S(=O)(=O)N2CCC(n3cccn3)CC2)C1 ZINC000096000077 568680743 /nfs/dbraw/zinc/68/07/43/568680743.db2.gz GOKCDAJDCVGIAI-IBGZPJMESA-N 0 0 402.520 2.155 50 0 HEAARN Cn1cc(-c2nc([C@@H]3COCCN3C(=O)Cc3ccc4c(c3)CCCC4)no2)cn1 ZINC000096001765 568681384 /nfs/dbraw/zinc/68/13/84/568681384.db2.gz HKDNCVQSKHTAMQ-IBGZPJMESA-N 0 0 407.474 2.492 50 0 HEAARN Cc1nn(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)c(=O)c2ccccc12 ZINC000021342554 568687434 /nfs/dbraw/zinc/68/74/34/568687434.db2.gz LQNJTWATOAMVTR-UHFFFAOYSA-N 0 0 404.470 2.126 50 0 HEAARN COc1cc(OC)cc(C(=O)N2C[C@H]3C[C@@H]2[C@@H](NS(=O)(=O)c2cccs2)C3)c1 ZINC000096095751 568688643 /nfs/dbraw/zinc/68/86/43/568688643.db2.gz IPYASQHAESWHFU-OAUYIBNBSA-N 0 0 422.528 2.347 50 0 HEAARN Cn1cc([C@@H](O)CNC(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)c2ccccc21 ZINC000096096553 568689106 /nfs/dbraw/zinc/68/91/06/568689106.db2.gz VZYSSVSMYROIGB-FQEVSTJZSA-N 0 0 420.469 2.093 50 0 HEAARN COc1ccc(-c2nn([C@H](C)C(=O)N3C[C@H](C)O[C@@H](C)C3)c(=O)cc2OC)cc1 ZINC000096101062 568691243 /nfs/dbraw/zinc/69/12/43/568691243.db2.gz WSJDPNHONULBHO-SOUVJXGZSA-N 0 0 401.463 2.124 50 0 HEAARN O=S(=O)(Cc1ccco1)C1CCN(S(=O)(=O)Cc2cc(F)ccc2F)CC1 ZINC000096104141 568692099 /nfs/dbraw/zinc/69/20/99/568692099.db2.gz PTYAIKXBYLGZSB-UHFFFAOYSA-N 0 0 419.471 2.467 50 0 HEAARN CCOC(=O)N1CCc2nn(CC(=O)Nc3ccc(C)cc3Cl)c(=O)cc2C1 ZINC000096105714 568693042 /nfs/dbraw/zinc/69/30/42/568693042.db2.gz PAMMCLQHJNDJDE-UHFFFAOYSA-N 0 0 404.854 2.358 50 0 HEAARN CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)CC1 ZINC000012393369 568696277 /nfs/dbraw/zinc/69/62/77/568696277.db2.gz MGHCAJPYTNRYGK-UHFFFAOYSA-N 0 0 401.898 2.372 50 0 biogenic HEAARN COC(=O)C[C@@H](c1cnn2cccnc12)c1c(=O)[nH][nH]c1Cc1ccc(OC)cc1 ZINC000096117760 568697201 /nfs/dbraw/zinc/69/72/01/568697201.db2.gz KMDQRGGVHCGREC-HNNXBMFYSA-N 0 0 407.430 2.452 50 0 HEAARN COc1ccc(Br)c(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)c1 ZINC000096122071 568699930 /nfs/dbraw/zinc/69/99/30/568699930.db2.gz XTIXSIUVTJMJMB-UHFFFAOYSA-N 0 0 414.277 2.490 50 0 HEAARN CCOC(=O)Cc1csc(NC(=O)c2cc(NC(C)=O)cc(NC(C)=O)c2)n1 ZINC000021488001 568704082 /nfs/dbraw/zinc/70/40/82/568704082.db2.gz VXLLVVMBYCHJEE-UHFFFAOYSA-N 0 0 404.448 2.418 50 0 HEAARN C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1nc2ccccc2n1C ZINC000096221183 568704950 /nfs/dbraw/zinc/70/49/50/568704950.db2.gz CQYGFEPQLVEZFD-GKEYINFOSA-N 0 0 401.536 2.476 50 0 biogenic HEAARN COc1cc([C@H]2CC(=O)Oc3ccc4c(C)cc(=O)oc4c32)ccc1OCC(N)=O ZINC000096221776 568705154 /nfs/dbraw/zinc/70/51/54/568705154.db2.gz ZFXXQIWRXPZTGO-CQSZACIVSA-N 0 0 409.394 2.415 50 0 biogenic HEAARN COC(=O)c1ccccc1NC(=O)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1 ZINC000021527010 568709429 /nfs/dbraw/zinc/70/94/29/568709429.db2.gz CUDWBWOGPHOJIQ-IBGZPJMESA-N 0 0 421.453 2.059 50 0 HEAARN COc1cccc(NC(=O)CN2CCCN(Cc3ccc(C)cc3)S2(=O)=O)c1 ZINC000021531392 568710991 /nfs/dbraw/zinc/71/09/91/568710991.db2.gz NVODUHYAVOXAFE-UHFFFAOYSA-N 0 0 403.504 2.395 50 0 HEAARN C[C@H]1CCCN(c2nn3c(ncc(C(=O)NCc4ccc(F)cc4)c3=O)s2)C1 ZINC000021537642 568712662 /nfs/dbraw/zinc/71/26/62/568712662.db2.gz MGCSZCUIMWLQTM-LBPRGKRZSA-N 0 0 401.467 2.456 50 0 HEAARN COc1cccc(CNC(=O)c2cnc3sc(N4CCC[C@@H](C)C4)nn3c2=O)c1 ZINC000021537637 568712716 /nfs/dbraw/zinc/71/27/16/568712716.db2.gz NCIQAXACGAUGMM-CYBMUJFWSA-N 0 0 413.503 2.326 50 0 HEAARN COc1cccc(CN2CCCN(CC(=O)Nc3ccccc3F)S2(=O)=O)c1 ZINC000021629287 568724941 /nfs/dbraw/zinc/72/49/41/568724941.db2.gz KRNWJJCEOJQQKB-UHFFFAOYSA-N 0 0 407.467 2.226 50 0 HEAARN C[C@@H](OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(=O)Nc1cc(F)ccc1F ZINC000018582508 568726026 /nfs/dbraw/zinc/72/60/26/568726026.db2.gz IXPCVHMSKIFOAZ-LLVKDONJSA-N 0 0 424.425 2.471 50 0 HEAARN CNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)cc1 ZINC000018588518 568726083 /nfs/dbraw/zinc/72/60/83/568726083.db2.gz UFOYONDCUVYUQH-CYBMUJFWSA-N 0 0 402.472 2.267 50 0 HEAARN CCOC(=O)c1noc2ncn(CC(=O)Nc3cc(C)c(Cl)cc3OC)c(=O)c12 ZINC000021648381 568728669 /nfs/dbraw/zinc/72/86/69/568728669.db2.gz XBFQWPOLJZWDRH-UHFFFAOYSA-N 0 0 420.809 2.170 50 0 HEAARN CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCC[C@H](C(=O)OCC)C3)cc2)c1N ZINC000021651863 568729512 /nfs/dbraw/zinc/72/95/12/568729512.db2.gz BEAVMPIGEHCPLR-HNNXBMFYSA-N 0 0 414.462 2.047 50 0 HEAARN Cn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21 ZINC000096321909 568729521 /nfs/dbraw/zinc/72/95/21/568729521.db2.gz BSFNWYZIBDCUGQ-UHFFFAOYSA-N 0 0 407.492 2.250 50 0 HEAARN COc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccccc3NS(C)(=O)=O)C2)cc1 ZINC000241135481 568730875 /nfs/dbraw/zinc/73/08/75/568730875.db2.gz JPRINLYUGTXFKF-SFHVURJKSA-N 0 0 423.516 2.177 50 0 HEAARN Cn1cc(N2CC[C@@H](NC(=O)[C@@H]3N(C(=O)OC(C)(C)C)CCCC3(C)C)C2=O)cn1 ZINC000241383215 568731315 /nfs/dbraw/zinc/73/13/15/568731315.db2.gz MTIZIVOURGBZOB-CVEARBPZSA-N 0 0 419.526 2.067 50 0 HEAARN Cc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)C2CCC2)CC1 ZINC000096323225 568731647 /nfs/dbraw/zinc/73/16/47/568731647.db2.gz RRZTXCURPFEDGM-UHFFFAOYSA-N 0 0 416.547 2.181 50 0 HEAARN O=C(COC(=O)Cc1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000005786899 568733197 /nfs/dbraw/zinc/73/31/97/568733197.db2.gz CQSRRPWIFHHBBM-UHFFFAOYSA-N 0 0 408.501 2.257 50 0 HEAARN Cc1ccc(-n2nc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ccc2=O)cc1 ZINC000096324231 568733321 /nfs/dbraw/zinc/73/33/21/568733321.db2.gz JYRQTVKJVIRQJL-UHFFFAOYSA-N 0 0 418.453 2.232 50 0 HEAARN Cc1ccc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1 ZINC000005797557 568734438 /nfs/dbraw/zinc/73/44/38/568734438.db2.gz CXQZTHSAAAZTRS-UHFFFAOYSA-N 0 0 404.488 2.336 50 0 HEAARN COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)c1 ZINC000096324911 568734649 /nfs/dbraw/zinc/73/46/49/568734649.db2.gz WUATVBBBIVFLBF-UHFFFAOYSA-N 0 0 421.457 2.087 50 0 HEAARN CCOc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)cc1 ZINC000096324856 568734678 /nfs/dbraw/zinc/73/46/78/568734678.db2.gz HCKGESSLDIVDQD-UHFFFAOYSA-N 0 0 405.458 2.469 50 0 HEAARN CCNC(=O)NC1CCN(c2nc3cccnc3n(Cc3ccc(C)cc3)c2=O)CC1 ZINC000096333254 568736614 /nfs/dbraw/zinc/73/66/14/568736614.db2.gz PJRBPBGRYWJSDC-UHFFFAOYSA-N 0 0 420.517 2.436 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CN(C(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)CC3 ZINC000096343778 568737161 /nfs/dbraw/zinc/73/71/61/568737161.db2.gz GASIBMLQNSGAFQ-HXUWFJFHSA-N 0 0 418.453 2.202 50 0 HEAARN CCc1ccc(N2C(=O)CN(CCc3cccs3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000096355822 568738478 /nfs/dbraw/zinc/73/84/78/568738478.db2.gz LSDRJNJVMKIOOS-RBUKOAKNSA-N 0 0 404.557 2.367 50 0 HEAARN Cc1sc2cc(C(=O)N3CCC4(CC3)OCCO4)[nH]c2c1CN1CCOCC1 ZINC000096363765 568739472 /nfs/dbraw/zinc/73/94/72/568739472.db2.gz BGOXVPCXGVWFJC-UHFFFAOYSA-N 0 0 405.520 2.349 50 0 biogenic HEAARN CCC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCN(c3ccc(OC)cc3)C2=O)cc1 ZINC000096396213 568744705 /nfs/dbraw/zinc/74/47/05/568744705.db2.gz DRFPPXMCMWVJLE-SFHVURJKSA-N 0 0 417.487 2.128 50 0 HEAARN CCc1cccc(NC(=O)Cn2c3cn(C)nc3c(=O)n(Cc3ccccc3)c2=O)c1 ZINC000021713960 568748755 /nfs/dbraw/zinc/74/87/55/568748755.db2.gz AMQWVKUPUPTGBU-UHFFFAOYSA-N 0 0 417.469 2.146 50 0 HEAARN O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)Nc1ccc(Br)cc1 ZINC000021718351 568750464 /nfs/dbraw/zinc/75/04/64/568750464.db2.gz SBYQQVLVBFHMMU-UHFFFAOYSA-N 0 0 402.252 2.171 50 0 HEAARN CCCN1C(=O)c2cc(C(=O)N3CCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021877820 568756903 /nfs/dbraw/zinc/75/69/03/568756903.db2.gz FFGSOPFGSSMPLN-QFIPXVFZSA-N 0 0 415.538 2.193 50 0 HEAARN CCCN1C(=O)c2cc(C(=O)N3CCCCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021877822 568756929 /nfs/dbraw/zinc/75/69/29/568756929.db2.gz FFGSOPFGSSMPLN-JOCHJYFZSA-N 0 0 415.538 2.193 50 0 HEAARN CCOC(=O)c1cc(S(=O)(=O)NCCC(=O)Nc2cccc(C)c2C)cn1C ZINC000021882235 568757647 /nfs/dbraw/zinc/75/76/47/568757647.db2.gz LVQPMTSKLJMIPZ-UHFFFAOYSA-N 0 0 407.492 2.126 50 0 HEAARN Cc1noc(-c2ccc(C)c(S(=O)(=O)CCC(=O)N3CCN(C)CC3)c2)c1C ZINC000021883670 568758070 /nfs/dbraw/zinc/75/80/70/568758070.db2.gz WFLRHVANDPADTB-UHFFFAOYSA-N 0 0 405.520 2.205 50 0 HEAARN O=C(c1ccc(-n2cnnn2)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000025203448 568759203 /nfs/dbraw/zinc/75/92/03/568759203.db2.gz UUCZCLHWPFRBGW-UHFFFAOYSA-N 0 0 412.881 2.153 50 0 HEAARN CN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCC(=O)NCCc1cccs1 ZINC000021919669 568760651 /nfs/dbraw/zinc/76/06/51/568760651.db2.gz QZORWGFHHVVFNN-QFIPXVFZSA-N 0 0 424.526 2.022 50 0 HEAARN COc1ccc(OC)c(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)c1 ZINC000021940639 568763074 /nfs/dbraw/zinc/76/30/74/568763074.db2.gz CJWFDTODPFEFEA-QGZVFWFLSA-N 0 0 418.471 2.331 50 0 HEAARN O=C(NCc1cccs1)[C@@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1 ZINC000052518739 568768885 /nfs/dbraw/zinc/76/88/85/568768885.db2.gz RWGBPJLPDOUFEE-LJQANCHMSA-N 0 0 417.556 2.187 50 0 HEAARN C[C@@H](OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)C(=O)N1CCC(C)CC1 ZINC000022501145 568768997 /nfs/dbraw/zinc/76/89/97/568768997.db2.gz KAKBTODBQTZRTR-SNVBAGLBSA-N 0 0 423.318 2.445 50 0 HEAARN COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1C(F)(F)F ZINC000001105682 568772055 /nfs/dbraw/zinc/77/20/55/568772055.db2.gz ZLXFBUWTQOHVBL-ZDUSSCGKSA-N 0 0 409.364 2.107 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccco1 ZINC000001121101 568772952 /nfs/dbraw/zinc/77/29/52/568772952.db2.gz ZHZICDNPSWJSMC-SCOADAFUSA-N 0 0 400.481 2.453 50 0 HEAARN CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 ZINC000027974958 568775102 /nfs/dbraw/zinc/77/51/02/568775102.db2.gz HTFUIIRCRUUOLY-UHFFFAOYSA-N 0 0 424.910 2.163 50 0 HEAARN CC[C@](C)(C(=O)NC1CCCC1)N(C(=O)C[C@@H]1NC(=O)NC1=O)c1ccc(C)cc1 ZINC000002494343 568776231 /nfs/dbraw/zinc/77/62/31/568776231.db2.gz IIGCUMQYEWJQSS-HTAPYJJXSA-N 0 0 414.506 2.154 50 0 HEAARN O=C(NCc1cccs1)[C@H]1CCCN(S(=O)(=O)c2cccc3nonc32)C1 ZINC000002498992 568776520 /nfs/dbraw/zinc/77/65/20/568776520.db2.gz GRXFAUYLUSFFPB-LBPRGKRZSA-N 0 0 406.489 2.001 50 0 HEAARN O=C(NCc1ccc2c(c1)OCO2)N1CC(n2cc(COc3ccccc3)nn2)C1 ZINC000225629064 568777110 /nfs/dbraw/zinc/77/71/10/568777110.db2.gz JFZGLAWHSCXZPD-UHFFFAOYSA-N 0 0 407.430 2.352 50 0 HEAARN O=S(=O)(NC[C@@H](O)c1csc2ccccc12)c1ccc(F)c(-c2nn[nH]n2)c1 ZINC000225697755 568779338 /nfs/dbraw/zinc/77/93/38/568779338.db2.gz IKYWWQRUHYYDIZ-OAHLLOKOSA-N 0 0 419.463 2.232 50 0 HEAARN Cc1nc(N2CCN(C(=O)c3cnn(-c4ccccc4)n3)CC2)cc(C(F)(F)F)n1 ZINC000225732083 568780196 /nfs/dbraw/zinc/78/01/96/568780196.db2.gz ACAHGNIADNMSSZ-UHFFFAOYSA-N 0 0 417.395 2.347 50 0 HEAARN O=C(c1cnc2ccccc2n1)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000225758960 568780937 /nfs/dbraw/zinc/78/09/37/568780937.db2.gz UJJNNMCYXDCQKF-UHFFFAOYSA-N 0 0 401.426 2.110 50 0 HEAARN CCN(CC(=O)NC(C)(C)C)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O ZINC000002616023 568785644 /nfs/dbraw/zinc/78/56/44/568785644.db2.gz IKSUVNIQAFKKCC-UHFFFAOYSA-N 0 0 403.504 2.112 50 0 HEAARN COc1ccc(O)c(C(=O)c2cnn(C(=S)NCc3ccc4c(c3)OCO4)c2)c1 ZINC000002624946 568788833 /nfs/dbraw/zinc/78/88/33/568788833.db2.gz NDOYVKAFAGRSBB-UHFFFAOYSA-N 0 0 411.439 2.480 50 0 HEAARN COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC ZINC000002634805 568791847 /nfs/dbraw/zinc/79/18/47/568791847.db2.gz GXGXAZXNOLGFMD-PKNBQFBNSA-N 0 0 416.499 2.250 50 0 HEAARN Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1 ZINC000002635560 568791985 /nfs/dbraw/zinc/79/19/85/568791985.db2.gz YFFHJTRRILPTEA-UHFFFAOYSA-N 0 0 410.879 2.499 50 0 HEAARN O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12)OCCc1c[nH]nc1C(F)(F)F ZINC000056230508 568795910 /nfs/dbraw/zinc/79/59/10/568795910.db2.gz HJEORZHQFADMLG-NQBHXWOUSA-N 0 0 406.430 2.240 50 0 HEAARN CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(F)c(F)c1F ZINC000002651038 568796274 /nfs/dbraw/zinc/79/62/74/568796274.db2.gz KKNNDYDVQXMIQK-UHFFFAOYSA-N 0 0 409.364 2.384 50 0 HEAARN COc1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000002657388 568798177 /nfs/dbraw/zinc/79/81/77/568798177.db2.gz RXCXDRFQPMDCQE-UHFFFAOYSA-N 0 0 418.471 2.275 50 0 HEAARN Cc1cc(=O)oc2cc(OCC(=O)OCCN3C(=O)c4ccccc4C3=O)ccc12 ZINC000002658800 568798578 /nfs/dbraw/zinc/79/85/78/568798578.db2.gz SMIBJCFZBJXJPG-UHFFFAOYSA-N 0 0 407.378 2.320 50 0 HEAARN O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc2c(c1)OCCO2 ZINC000002664048 568799862 /nfs/dbraw/zinc/79/98/62/568799862.db2.gz HIHXOWJLCXLIKK-KRWDZBQOSA-N 0 0 420.425 2.041 50 0 HEAARN O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000002675028 568800577 /nfs/dbraw/zinc/80/05/77/568800577.db2.gz ZJAGTDQJAZLFTM-UHFFFAOYSA-N 0 0 414.439 2.417 50 0 HEAARN CCn1c2ccc(S(=O)(=O)N(C)C)cc2n(C[C@H](O)c2ccc(Cl)cc2)c1=O ZINC000028918695 568813106 /nfs/dbraw/zinc/81/31/06/568813106.db2.gz SREPSCKVEBESMD-SFHVURJKSA-N 0 0 423.922 2.460 50 0 HEAARN COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1 ZINC000029042448 568815677 /nfs/dbraw/zinc/81/56/77/568815677.db2.gz WQYYMPPWOSESOT-UHFFFAOYSA-N 0 0 422.489 2.082 50 0 HEAARN CC(=O)OC[C@H](O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000257348839 568817709 /nfs/dbraw/zinc/81/77/09/568817709.db2.gz JFWNIXUMAYPUCO-YLGWUBSHSA-N 0 0 410.551 2.016 50 0 HEAARN Cc1ccc2nc3c(cc(C(=O)N4CCN(C)CC4)n3Cc3ccccc3)c(=O)n2c1 ZINC000056981644 568822471 /nfs/dbraw/zinc/82/24/71/568822471.db2.gz GRNXUJDMSHHKSG-UHFFFAOYSA-N 0 0 415.497 2.394 50 0 HEAARN CSc1ccccc1NC(=O)C(=O)NCCN1CCN(c2ccc(F)cc2)CC1 ZINC000056997841 568822857 /nfs/dbraw/zinc/82/28/57/568822857.db2.gz ZOKCTNKDDJQQEA-UHFFFAOYSA-N 0 0 416.522 2.425 50 0 HEAARN O=C(Nc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)C1 ZINC000029371323 568824936 /nfs/dbraw/zinc/82/49/36/568824936.db2.gz XZZSMHCPYYTLGJ-CQSZACIVSA-N 0 0 415.471 2.057 50 0 HEAARN CCCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000005837053 568825332 /nfs/dbraw/zinc/82/53/32/568825332.db2.gz WCFWXSFRNFDPKW-UHFFFAOYSA-N 0 0 418.899 2.033 50 0 HEAARN Cc1ccc(NC(=O)Cn2c3cccnc3c(=O)n(Cc3ccco3)c2=O)c(C)c1 ZINC000057292996 568826227 /nfs/dbraw/zinc/82/62/27/568826227.db2.gz XFIMJAOUWOWZTJ-UHFFFAOYSA-N 0 0 404.426 2.455 50 0 HEAARN CC(C)NC(=O)CCNC(=O)COc1nn(-c2ccccc2)cc1Br ZINC000227151695 568828200 /nfs/dbraw/zinc/82/82/00/568828200.db2.gz NOOMZADGJPHDSJ-UHFFFAOYSA-N 0 0 409.284 2.045 50 0 HEAARN COC(=O)C[C@H](NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)c1cccs1 ZINC000029786784 568831534 /nfs/dbraw/zinc/83/15/34/568831534.db2.gz HRTQGPZBOXZAAI-INIZCTEOSA-N 0 0 422.528 2.471 50 0 HEAARN COC(=O)C1C(CN2CCN(c3ccc(F)cc3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057414280 568833340 /nfs/dbraw/zinc/83/33/40/568833340.db2.gz MYCGFDSLFMQSER-NRFANRHFSA-N 0 0 424.476 2.429 50 0 HEAARN NS(=O)(=O)c1cc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)ccc1F ZINC000031539409 568833588 /nfs/dbraw/zinc/83/35/88/568833588.db2.gz WSGVEOCENALSRF-UHFFFAOYSA-N 0 0 406.357 2.344 50 0 HEAARN O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)CC1 ZINC000057416645 568834293 /nfs/dbraw/zinc/83/42/93/568834293.db2.gz VWAPMSXKSSYJKE-CYBMUJFWSA-N 0 0 419.840 2.410 50 0 HEAARN O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)NCCc1ccc(F)cc1 ZINC000001808748 568836759 /nfs/dbraw/zinc/83/67/59/568836759.db2.gz WQDGLADMXHAGFT-ZWKOTPCHSA-N 0 0 411.477 2.072 50 0 biogenic HEAARN O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000057439714 568836811 /nfs/dbraw/zinc/83/68/11/568836811.db2.gz MVUGWVGEXZQXOL-UHFFFAOYSA-N 0 0 412.881 2.387 50 0 HEAARN O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccnn1C1CCCC1 ZINC000031643069 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IMNHJGGAQURRRP-UHFFFAOYSA-N 0 0 404.513 2.189 50 0 HEAARN COc1ccc(N[C@H](C)C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N(C)C ZINC000012593078 568868454 /nfs/dbraw/zinc/86/84/54/568868454.db2.gz UQMIIWLRHAOZAZ-LLVKDONJSA-N 0 0 412.899 2.433 50 0 HEAARN CC(=O)c1ccc(NC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000003260238 568869105 /nfs/dbraw/zinc/86/91/05/568869105.db2.gz ATUNLPNAZQWEER-FUHWJXTLSA-N 0 0 422.890 2.305 50 0 HEAARN Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)NCCCOC(C)C)CC2)c(C)c1 ZINC000012599038 568869563 /nfs/dbraw/zinc/86/95/63/568869563.db2.gz BDSNMECXSYZNLD-UHFFFAOYSA-N 0 0 411.568 2.443 50 0 HEAARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCCC1 ZINC000003271041 568870516 /nfs/dbraw/zinc/87/05/16/568870516.db2.gz MNQJDGPECCCBLH-UHFFFAOYSA-N 0 0 414.483 2.217 50 0 HEAARN COc1ccc(Cl)cc1C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000012616738 568872251 /nfs/dbraw/zinc/87/22/51/568872251.db2.gz RYBSVBMFORBKQT-UHFFFAOYSA-N 0 0 418.906 2.376 50 0 HEAARN Cc1nc[nH]c1CN1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 ZINC000299765816 568873747 /nfs/dbraw/zinc/87/37/47/568873747.db2.gz BSTUVRFNYOWCBJ-IBGZPJMESA-N 0 0 402.470 2.128 50 0 HEAARN NC(=O)c1c2c(sc1NC(=O)COC(=O)Cn1cnc3ccccc31)CCCC2 ZINC000003293146 568874175 /nfs/dbraw/zinc/87/41/75/568874175.db2.gz ZTCKFYRNIQAMTG-UHFFFAOYSA-N 0 0 412.471 2.257 50 0 HEAARN Cc1c(C(=O)NCCCN2CCOCC2)cnn1-c1nccc(-c2cccs2)n1 ZINC000299777435 568874807 /nfs/dbraw/zinc/87/48/07/568874807.db2.gz MXZHPFDRKNBLME-UHFFFAOYSA-N 0 0 412.519 2.151 50 0 HEAARN COCCCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N1CCOCC1 ZINC000003296573 568875272 /nfs/dbraw/zinc/87/52/72/568875272.db2.gz DMVMRRUSKQDPAH-UHFFFAOYSA-N 0 0 411.911 2.037 50 0 HEAARN Cc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccc(F)cc2)s1 ZINC000299798674 568876493 /nfs/dbraw/zinc/87/64/93/568876493.db2.gz ROBUDTFNHRGGEB-MJGOQNOKSA-N 0 0 414.510 2.357 50 0 HEAARN CCn1ccnc1CN1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 ZINC000299800130 568876737 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0 HEAARN COCCn1ccc2c1cccc2OCC(=O)N1CCN(CCc2ccccn2)CC1 ZINC000263588651 568884284 /nfs/dbraw/zinc/88/42/84/568884284.db2.gz WRQVUDQCXJKMPV-UHFFFAOYSA-N 0 0 422.529 2.448 50 0 HEAARN O=C1OCC[C@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 ZINC000003348177 568884898 /nfs/dbraw/zinc/88/48/98/568884898.db2.gz BPKIHOOWUMCZJV-CQSZACIVSA-N 0 0 409.489 2.319 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 ZINC000015391560 568885196 /nfs/dbraw/zinc/88/51/96/568885196.db2.gz PZSTYFZNOZMITP-OAHLLOKOSA-N 0 0 421.906 2.126 50 0 HEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000003352713 568885950 /nfs/dbraw/zinc/88/59/50/568885950.db2.gz XUHGUDHVVRFGLF-KRWDZBQOSA-N 0 0 402.472 2.173 50 0 HEAARN O=C(CCS(=O)(=O)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000015436814 568885986 /nfs/dbraw/zinc/88/59/86/568885986.db2.gz MIXWPZYKMWHHKR-UHFFFAOYSA-N 0 0 422.528 2.274 50 0 HEAARN COc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)cc1 ZINC000003362311 568888322 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Cc1cc(S(=O)(=O)N2CCC(c3nnc(N)o3)CC2)ccc1Br ZINC000036391023 569166719 /nfs/dbraw/zinc/16/67/19/569166719.db2.gz ZSBSNYHZKXXVPZ-UHFFFAOYSA-N 0 0 401.286 2.291 50 0 HEAARN Cc1cn2nc(-c3nc([C@@H]4CCCN(C(=O)Cc5ccsc5)C4)no3)cc2c(=O)[nH]1 ZINC000169768874 569167262 /nfs/dbraw/zinc/16/72/62/569167262.db2.gz FTBLRKPSSLWEEX-CQSZACIVSA-N 0 0 424.486 2.391 50 0 HEAARN CC(C)NC(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1ccc2c(c1)OCCO2 ZINC000065075649 569169694 /nfs/dbraw/zinc/16/96/94/569169694.db2.gz NNXMFDFJAHTPHR-UHFFFAOYSA-N 0 0 424.461 2.162 50 0 HEAARN O=C(CN1c2ccc(S(=O)(=O)N3CCCC3)cc2CCCC1=O)N1CCCCC1 ZINC000065078562 569170730 /nfs/dbraw/zinc/17/07/30/569170730.db2.gz SCOBYTHRAQHCHG-UHFFFAOYSA-N 0 0 419.547 2.153 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1cccc(F)c1 ZINC000036398683 569171668 /nfs/dbraw/zinc/17/16/68/569171668.db2.gz KSOKELGPRBHSDM-UHFFFAOYSA-N 0 0 417.506 2.259 50 0 HEAARN COc1ccc(C(=O)NCCn2ccn3nc(-c4ccc(F)cc4)cc3c2=O)cn1 ZINC000169775656 569172137 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C[C@H]1CCCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1 ZINC000006893358 569174814 /nfs/dbraw/zinc/17/48/14/569174814.db2.gz YNSAVBJOMKLZLU-NSHDSACASA-N 0 0 400.884 2.093 50 0 HEAARN O=C(c1nnc(-c2csc(S(=O)(=O)NCc3ccco3)c2)o1)N1CCCCC1 ZINC000065098928 569177201 /nfs/dbraw/zinc/17/72/01/569177201.db2.gz FVHZOVUAVZTZES-UHFFFAOYSA-N 0 0 422.488 2.496 50 0 HEAARN Cc1c2c(nn1-c1ccccc1)c(=O)n([C@H](C)C(=O)NCc1cccnc1)nc2C ZINC000006901556 569177672 /nfs/dbraw/zinc/17/76/72/569177672.db2.gz BNBPRYXDJDQFBC-MRXNPFEDSA-N 0 0 402.458 2.471 50 0 HEAARN Cc1ccc(NC(=O)Cn2ncc3c(c2=O)N(CC2CC2)C(=O)CS3)cc1F ZINC000065132812 569182755 /nfs/dbraw/zinc/18/27/55/569182755.db2.gz YGAVJDCMPCCELR-UHFFFAOYSA-N 0 0 402.451 2.178 50 0 HEAARN CC(C)CN1C(=O)CSc2cnn(CC(=O)Nc3ccc(F)c(F)c3)c(=O)c21 ZINC000065132905 569182874 /nfs/dbraw/zinc/18/28/74/569182874.db2.gz RJAXNZZDFGPCLA-UHFFFAOYSA-N 0 0 408.430 2.255 50 0 HEAARN CCN1C(=O)COc2cc(-c3noc(C(=O)NCc4ccccc4OC)n3)ccc21 ZINC000065137979 569183742 /nfs/dbraw/zinc/18/37/42/569183742.db2.gz VQDJHTDHUMQIJE-UHFFFAOYSA-N 0 0 408.414 2.421 50 0 HEAARN COc1ccc(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 ZINC000006930486 569183975 /nfs/dbraw/zinc/18/39/75/569183975.db2.gz RQJRSQDOPOXSBT-LBPRGKRZSA-N 0 0 404.444 2.217 50 0 HEAARN O=C(Cn1nc2c(N3CCCCCC3)nccn2c1=O)Nc1cc(F)ccc1F ZINC000065151539 569185675 /nfs/dbraw/zinc/18/56/75/569185675.db2.gz BMNCJBAVJHMZSM-UHFFFAOYSA-N 0 0 402.405 2.188 50 0 HEAARN CCOc1ccc(NC(=O)Cn2nc3c(N4C[C@H](C)C[C@H](C)C4)nccn3c2=O)cc1 ZINC000065151865 569185760 /nfs/dbraw/zinc/18/57/60/569185760.db2.gz YMVGSPYFMMLXEB-IYBDPMFKSA-N 0 0 424.505 2.411 50 0 HEAARN CN(c1nccn2c(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)nc12)C1CCCCC1 ZINC000065151643 569185791 /nfs/dbraw/zinc/18/57/91/569185791.db2.gz AUCIOKGVSZBHGX-UHFFFAOYSA-N 0 0 424.461 2.027 50 0 HEAARN Cc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCSCC2)cc1Cl ZINC000065151998 569185829 /nfs/dbraw/zinc/18/58/29/569185829.db2.gz OCTJBOKDNNYDCS-UHFFFAOYSA-N 0 0 414.940 2.372 50 0 HEAARN CCCn1cc(C(=O)Nc2ccc(F)cc2)c(S(=O)(=O)N2CCSCC2)n1 ZINC000065152027 569185981 /nfs/dbraw/zinc/18/59/81/569185981.db2.gz SXUVYYACGVWUME-UHFFFAOYSA-N 0 0 412.512 2.422 50 0 HEAARN CCCCn1c(=O)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccc(OC)c(OC)c3)nc21 ZINC000006941492 569186776 /nfs/dbraw/zinc/18/67/76/569186776.db2.gz RCYRZUWPKJRGEQ-UHFFFAOYSA-N 0 0 413.430 2.356 50 0 HEAARN O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NC1CCCC1 ZINC000006942144 569186853 /nfs/dbraw/zinc/18/68/53/569186853.db2.gz VFVQKYXWCKFDCU-UHFFFAOYSA-N 0 0 403.435 2.238 50 0 HEAARN O=C(Cn1cc(C(F)(F)F)ccc1=O)OCC(=O)N1CCC(c2ccccc2)=N1 ZINC000006944023 569187031 /nfs/dbraw/zinc/18/70/31/569187031.db2.gz YOTRPAHSOQLCDO-UHFFFAOYSA-N 0 0 407.348 2.047 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)C1 ZINC000006947811 569188543 /nfs/dbraw/zinc/18/85/43/569188543.db2.gz OYJXDPHIEFMFRY-CYBMUJFWSA-N 0 0 403.504 2.139 50 0 HEAARN Cc1ccc(CNC(=O)C2CCN(c3cnc(N4CCOCC4)nc3)CC2)cc1C ZINC000065166645 569188773 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CCCc1cc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc2nnc(CC)n21 ZINC000065312089 569221207 /nfs/dbraw/zinc/22/12/07/569221207.db2.gz UYZORAUPLFOCHR-UHFFFAOYSA-N 0 0 422.489 2.330 50 0 HEAARN CCCc1cc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc2nnc(C)n21 ZINC000065312088 569221217 /nfs/dbraw/zinc/22/12/17/569221217.db2.gz IQRRUTUGTCZMKQ-UHFFFAOYSA-N 0 0 408.462 2.076 50 0 HEAARN COc1ccc(C(=O)N2CCN(c3nnc4c(Cl)cccn43)CC2)cc1OC ZINC000065313336 569222460 /nfs/dbraw/zinc/22/24/60/569222460.db2.gz LMHRGEBYSMDAAY-UHFFFAOYSA-N 0 0 401.854 2.362 50 0 HEAARN C[C@H](NS(=O)(=O)c1cccc(C(=O)OCC(N)=O)c1)C12CC3CC(CC(C3)C1)C2 ZINC000007159607 569226052 /nfs/dbraw/zinc/22/60/52/569226052.db2.gz UDLAXIKZXOLYSK-JHMRYYBSSA-N 0 0 420.531 2.212 50 0 HEAARN C[C@@H]1CCc2c(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)csc2C1 ZINC000007141372 569226203 /nfs/dbraw/zinc/22/62/03/569226203.db2.gz KXJPGMCLKMIIHJ-LLVKDONJSA-N 0 0 408.501 2.316 50 0 HEAARN Cc1cccc(C)c1OC[C@H](O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O ZINC000007206533 569228761 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HEAARN C[C@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000037467023 569300445 /nfs/dbraw/zinc/30/04/45/569300445.db2.gz WRJWEVXPSBSVFQ-OAHLLOKOSA-N 0 0 413.971 2.484 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)CN(C)Cc1nn2c(nc(C)cc2=O)s1 ZINC000007683133 569300532 /nfs/dbraw/zinc/30/05/32/569300532.db2.gz LGUIMHNESYWUAA-UHFFFAOYSA-N 0 0 407.883 2.192 50 0 HEAARN CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc3c(c2)OCCO3)N(C)N1 ZINC000007716617 569301978 /nfs/dbraw/zinc/30/19/78/569301978.db2.gz IZXUYOCVUYFIBU-VQTJNVASSA-N 0 0 418.453 2.003 50 0 HEAARN O=C(COC(=O)CNC(=O)c1cccc(Br)c1)NCc1cccs1 ZINC000007737418 569304840 /nfs/dbraw/zinc/30/48/40/569304840.db2.gz DEAZCJFUAZSZHG-UHFFFAOYSA-N 0 0 411.277 2.100 50 0 HEAARN O=C(c1ccc2c(c1)OCO2)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 ZINC000007737345 569304866 /nfs/dbraw/zinc/30/48/66/569304866.db2.gz OVDIXTVLPMXWOQ-HNNXBMFYSA-N 0 0 407.426 2.473 50 0 HEAARN CCOC(=O)Cn1cnc2c1c(=O)n(CCC(C)C)c(=O)n2-c1cccc(F)c1 ZINC000037557572 569306511 /nfs/dbraw/zinc/30/65/11/569306511.db2.gz NVRNKTBGRKFPGM-UHFFFAOYSA-N 0 0 402.426 2.097 50 0 HEAARN COC(=O)Cn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc(F)cc1 ZINC000007753172 569307060 /nfs/dbraw/zinc/30/70/60/569307060.db2.gz ZLJYRFKRBCMYJJ-UHFFFAOYSA-N 0 0 401.419 2.439 50 0 HEAARN CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)CC)CC3)o2)cc1 ZINC000007777179 569308590 /nfs/dbraw/zinc/30/85/90/569308590.db2.gz RLAIVZQNCCLFID-UHFFFAOYSA-N 0 0 408.480 2.136 50 0 HEAARN COc1cc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc(OC)c1C ZINC000007778973 569308987 /nfs/dbraw/zinc/30/89/87/569308987.db2.gz XOYBAGPLLRRORI-UHFFFAOYSA-N 0 0 418.421 2.405 50 0 HEAARN C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)N1CCNC1=O ZINC000007833736 569313960 /nfs/dbraw/zinc/31/39/60/569313960.db2.gz HUDXOGTZGBQAHR-DOMZBBRYSA-N 0 0 419.482 2.296 50 0 HEAARN COc1ccc(OC)c([C@H]2c3c(C)nn(-c4ccccc4)c(=O)c3Nc3nnnn32)c1 ZINC000066087498 569314313 /nfs/dbraw/zinc/31/43/13/569314313.db2.gz QPSHCHJJJNPRJZ-IBGZPJMESA-N 0 0 417.429 2.239 50 0 HEAARN CC[C@@H](C)N(C(=O)CSc1nnc(C2CC2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000007904037 569320486 /nfs/dbraw/zinc/32/04/86/569320486.db2.gz SMCJTQDMDOZCSM-IUODEOHRSA-N 0 0 412.581 2.397 50 0 HEAARN O=C(CNC(=O)c1ccccc1I)NCc1ccccc1F ZINC000007922110 569327172 /nfs/dbraw/zinc/32/71/72/569327172.db2.gz VOAIMNIIOWEBAE-UHFFFAOYSA-N 0 0 412.202 2.477 50 0 HEAARN CCOC(=O)c1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000002278572 569328014 /nfs/dbraw/zinc/32/80/14/569328014.db2.gz FQRVCNUMWNURJT-UHFFFAOYSA-N 0 0 407.517 2.040 50 0 HEAARN CC(C)(C)OC(=O)N1CCN([C@@H]2CCCN(C(=O)[C@@H]3C[C@H]3c3ccco3)C2)C(=O)C1 ZINC000253369860 569364571 /nfs/dbraw/zinc/36/45/71/569364571.db2.gz IYHLEDPEGRDHMY-BRWVUGGUSA-N 0 0 417.506 2.453 50 0 HEAARN NC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1oc(CN2CCCCC2)cc(=O)c1O ZINC000253396622 569365297 /nfs/dbraw/zinc/36/52/97/569365297.db2.gz BEGATJFOUINKCJ-HNNXBMFYSA-N 0 0 400.431 2.067 50 0 biogenic HEAARN Cc1cccc(NC(=O)[C@H]2CSCN2C(=O)c2ccc(C(N)=O)c(Cl)n2)c1 ZINC000253432189 569369950 /nfs/dbraw/zinc/36/99/50/569369950.db2.gz WSXQLJYVJBJSSY-CQSZACIVSA-N 0 0 404.879 2.296 50 0 HEAARN O=C([C@@H]1C[C@H]1c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000027576950 569374849 /nfs/dbraw/zinc/37/48/49/569374849.db2.gz DGDUZMKRPZIHKB-UEXGIBASSA-N 0 0 410.445 2.440 50 0 HEAARN O=S(=O)(NC[C@@H](O)c1ccc2c(c1)OCCO2)c1ccc(Br)s1 ZINC000253471510 569381017 /nfs/dbraw/zinc/38/10/17/569381017.db2.gz CZNDLRYLACVRBZ-SNVBAGLBSA-N 0 0 420.306 2.294 50 0 HEAARN CSCC[C@@H](CO)NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl ZINC000252498373 569387640 /nfs/dbraw/zinc/38/76/40/569387640.db2.gz RAGNEBFOFUOAEE-LBPRGKRZSA-N 0 0 406.957 2.114 50 0 HEAARN COCCCn1c(CN(C)Cc2cnccn2)cnc1S(=O)(=O)C1CCCC1 ZINC000055108544 569388808 /nfs/dbraw/zinc/38/88/08/569388808.db2.gz SPNCVVGBRGKZGN-UHFFFAOYSA-N 0 0 407.540 2.058 50 0 HEAARN COc1ccc(NC(=O)[C@H](NC(C)=O)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 ZINC000008888489 569390828 /nfs/dbraw/zinc/39/08/28/569390828.db2.gz FKVJPMJOAYXYEQ-SFHVURJKSA-N 0 0 418.833 2.218 50 0 HEAARN CCOc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)c(=O)n1N ZINC000027752518 569392895 /nfs/dbraw/zinc/39/28/95/569392895.db2.gz BTJGJCUQYVOSGH-UHFFFAOYSA-N 0 0 411.487 2.072 50 0 HEAARN C[C@H](C(=O)NC(=O)NC1CC1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000027774030 569393984 /nfs/dbraw/zinc/39/39/84/569393984.db2.gz MDCHXQUOTXVTEQ-CYBMUJFWSA-N 0 0 414.428 2.080 50 0 HEAARN CCOC(=O)c1cc(C(=O)OC)c(N2C(=O)C[C@H](N(O)c3ccccc3)C2=O)s1 ZINC000002409201 569396496 /nfs/dbraw/zinc/39/64/96/569396496.db2.gz PSEBZKVKYNDCFJ-ZDUSSCGKSA-N 0 0 418.427 2.239 50 0 HEAARN CN1CCN(c2ncc(I)c(OCc3ccccc3)n2)CC1 ZINC000115723973 569398019 /nfs/dbraw/zinc/39/80/19/569398019.db2.gz XCPSAEYLPFTGCS-UHFFFAOYSA-N 0 0 410.259 2.412 50 0 HEAARN CC(C)c1ccc(OCc2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n2N)cc1 ZINC000012870077 569404310 /nfs/dbraw/zinc/40/43/10/569404310.db2.gz GSHASECZQPDVHA-HNNXBMFYSA-N 0 0 406.512 2.006 50 0 HEAARN CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccccc3)[C@H]4C2=O)cc1 ZINC000012897126 569404812 /nfs/dbraw/zinc/40/48/12/569404812.db2.gz KPMOOWYJUJQXOS-MDAIXWLXSA-N 0 0 417.465 2.248 50 0 HEAARN COC(=O)[C@H](CC(C)C)NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 ZINC000013001356 569406421 /nfs/dbraw/zinc/40/64/21/569406421.db2.gz NTHIRUBEVNDQRR-SFHVURJKSA-N 0 0 406.504 2.164 50 0 HEAARN Cc1nc2c(s1)c(-c1ccco1)nn(CC(=O)Nc1ccc(C(N)=O)cc1)c2=O ZINC000013010528 569407179 /nfs/dbraw/zinc/40/71/79/569407179.db2.gz XDZJZIGVNGOZDQ-UHFFFAOYSA-N 0 0 409.427 2.159 50 0 HEAARN Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c(C)c1 ZINC000013038633 569407764 /nfs/dbraw/zinc/40/77/64/569407764.db2.gz FHBNUZQYGDVJKK-UHFFFAOYSA-N 0 0 407.580 2.321 50 0 HEAARN CS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)cc1 ZINC000013352444 569411253 /nfs/dbraw/zinc/41/12/53/569411253.db2.gz GPEHLKNSXBATIV-SFHVURJKSA-N 0 0 415.515 2.227 50 0 HEAARN CS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)NCc3ccccc3)C2)cc1 ZINC000013352440 569411335 /nfs/dbraw/zinc/41/13/35/569411335.db2.gz GPEHLKNSXBATIV-GOSISDBHSA-N 0 0 415.515 2.227 50 0 HEAARN O=S(=O)(c1cccs1)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1Cl ZINC000013371114 569412940 /nfs/dbraw/zinc/41/29/40/569412940.db2.gz RBWRNDFRXDOEIN-KBPBESRZSA-N 0 0 405.950 2.131 50 0 HEAARN NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1 ZINC000019166693 569414288 /nfs/dbraw/zinc/41/42/88/569414288.db2.gz GYDWOCAVSXAUBC-ZZXKWVIFSA-N 0 0 422.890 2.131 50 0 HEAARN CCOC(=O)c1ncn(C2CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)c1N ZINC000328591789 569415205 /nfs/dbraw/zinc/41/52/05/569415205.db2.gz JQINANIWVANSQX-UHFFFAOYSA-N 0 0 422.489 2.364 50 0 HEAARN CC(C)(CCO)NC(=O)C(=O)Nc1cc(I)ccc1Cl ZINC000328596653 569416160 /nfs/dbraw/zinc/41/61/60/569416160.db2.gz LYASDASXHOPHLX-UHFFFAOYSA-N 0 0 410.639 2.160 50 0 HEAARN O=C(c1ccc2c(c1)OCO2)N1CCN(c2ncccc2C(=O)N2CCCCC2)CC1 ZINC000078903748 569421628 /nfs/dbraw/zinc/42/16/28/569421628.db2.gz JCUXFNKSBUVUMI-UHFFFAOYSA-N 0 0 422.485 2.399 50 0 HEAARN C[C@@H](CS(C)(=O)=O)N(C)C(=O)c1cc(Cl)ccc1I ZINC000078994027 569423162 /nfs/dbraw/zinc/42/31/62/569423162.db2.gz ITLWNQOFLCCMCY-QMMMGPOBSA-N 0 0 415.680 2.450 50 0 HEAARN CS(=O)(=O)C[C@@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)c1ccccc1 ZINC000078996422 569423314 /nfs/dbraw/zinc/42/33/14/569423314.db2.gz RUZIUFVKNLKVDM-OAHLLOKOSA-N 0 0 408.911 2.246 50 0 HEAARN C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)N3CC[C@@](C)(O)C3)ccc2Cl)C1 ZINC000079000036 569423390 /nfs/dbraw/zinc/42/33/90/569423390.db2.gz JVGHJGXAIBBDMO-SCLBCKFNSA-N 0 0 400.928 2.358 50 0 HEAARN O=C(NC[C@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cccc(N2CCNC2=O)c1 ZINC000079059908 569426189 /nfs/dbraw/zinc/42/61/89/569426189.db2.gz ICVAMPDPAIWYEL-GOSISDBHSA-N 0 0 421.501 2.429 50 0 HEAARN CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OCC(N)=O)cc1 ZINC000079190611 569429199 /nfs/dbraw/zinc/42/91/99/569429199.db2.gz ZQWZZZWAKCZION-YLJYHZDGSA-N 0 0 409.394 2.113 50 0 biogenic HEAARN NC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCCC2 ZINC000019790488 569429811 /nfs/dbraw/zinc/42/98/11/569429811.db2.gz LIUJLDJHGIIUQV-UHFFFAOYSA-N 0 0 412.559 2.482 50 0 HEAARN COc1ccccc1-c1ccc(=O)n(CN2CCn3c(nnc3C(F)(F)F)C2)n1 ZINC000079478816 569431555 /nfs/dbraw/zinc/43/15/55/569431555.db2.gz ISAUYZPYZIQOHG-UHFFFAOYSA-N 0 0 406.368 2.003 50 0 HEAARN COc1ccc2cnn(CN3CCN(CCOc4ccccc4)CC3)c(=O)c2c1OC ZINC000079494915 569432786 /nfs/dbraw/zinc/43/27/86/569432786.db2.gz MNYXJRZOWNYBQO-UHFFFAOYSA-N 0 0 424.501 2.068 50 0 HEAARN CS(=O)(=O)N1CCC(C(=O)NCCc2csc(-c3ccc(F)cc3)n2)CC1 ZINC000038667233 571054667 /nfs/dbraw/zinc/05/46/67/571054667.db2.gz BRZDXIJVJPTTJR-UHFFFAOYSA-N 0 0 411.524 2.280 50 0 HEAARN CCOc1ccccc1-n1ccn(CC(=O)Nc2cccc(C(C)=O)c2)c(=O)c1=O ZINC000067256680 571056231 /nfs/dbraw/zinc/05/62/31/571056231.db2.gz DQKWKKDFMKFLOZ-UHFFFAOYSA-N 0 0 407.426 2.239 50 0 HEAARN Cc1c(N(Cc2ccccc2)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C ZINC000008499566 571062583 /nfs/dbraw/zinc/06/25/83/571062583.db2.gz XSGQLAIAUQCGAY-UHFFFAOYSA-N 0 0 400.504 2.297 50 0 HEAARN CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)cc1 ZINC000008500873 571062600 /nfs/dbraw/zinc/06/26/00/571062600.db2.gz LFZWMMFOYQUTCU-HXUWFJFHSA-N 0 0 414.849 2.105 50 0 HEAARN COc1ccc(CNC(=O)Cn2c(=O)c(CCO)c(C)nc2-c2ccccc2)cc1 ZINC000067300302 571073732 /nfs/dbraw/zinc/07/37/32/571073732.db2.gz ULSXIEKDMZOFFZ-UHFFFAOYSA-N 0 0 407.470 2.079 50 0 HEAARN O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1 ZINC000038730479 571075091 /nfs/dbraw/zinc/07/50/91/571075091.db2.gz OSNIWRHSHDVXJK-ZWKOTPCHSA-N 0 0 423.444 2.208 50 0 HEAARN CC(C)NC(=O)CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2 ZINC000067317618 571076143 /nfs/dbraw/zinc/07/61/43/571076143.db2.gz LVDZOIVYNZUGBK-UHFFFAOYSA-N 0 0 400.401 2.183 50 0 HEAARN COc1cc(NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)cc(OC)c1 ZINC000067320327 571077395 /nfs/dbraw/zinc/07/73/95/571077395.db2.gz DGQCYRFNGSDYKJ-UHFFFAOYSA-N 0 0 413.405 2.103 50 0 HEAARN Cc1ccc(-n2c(=O)c3c(cnn3C)n(CC(=O)Nc3c(C)cccc3C)c2=O)cc1 ZINC000008592164 571086246 /nfs/dbraw/zinc/08/62/46/571086246.db2.gz XURRJPGOBJNAQZ-UHFFFAOYSA-N 0 0 417.469 2.450 50 0 HEAARN Cc1cc(NC(=O)CSc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n2C)no1 ZINC000008601417 571090320 /nfs/dbraw/zinc/09/03/20/571090320.db2.gz AOKBSEFVMUNIDL-UHFFFAOYSA-N 0 0 417.422 2.199 50 0 HEAARN CCCCc1nn2c(nc(COC(=O)CNC(=O)c3ccccc3C)cc2=O)s1 ZINC000008605417 571091897 /nfs/dbraw/zinc/09/18/97/571091897.db2.gz DMAUTCRAPJZUFI-UHFFFAOYSA-N 0 0 414.487 2.275 50 0 HEAARN CCc1nn(CC(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc3occc3n21 ZINC000008611130 571094804 /nfs/dbraw/zinc/09/48/04/571094804.db2.gz OWIHTJQAIBTNKK-UHFFFAOYSA-N 0 0 424.457 2.181 50 0 HEAARN CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(C)cc2C)n1C ZINC000008614155 571095750 /nfs/dbraw/zinc/09/57/50/571095750.db2.gz CXCDLABOMHBCLO-UHFFFAOYSA-N 0 0 401.452 2.171 50 0 HEAARN COc1cc2[nH]c(=O)n(CCC(=O)N[C@@H]3CCCc4ccccc43)c(=O)c2cc1OC ZINC000008661286 571099640 /nfs/dbraw/zinc/09/96/40/571099640.db2.gz LYAKCBSHRGVCKE-QGZVFWFLSA-N 0 0 423.469 2.291 50 0 HEAARN CCN1N=C(C)[C@H](C)n2c3c(nc21)n(C)c(=O)n(Cc1cccc(Cl)c1)c3=O ZINC000008704217 571102965 /nfs/dbraw/zinc/10/29/65/571102965.db2.gz MSJXXKORSFYORJ-LBPRGKRZSA-N 0 0 400.870 2.375 50 0 HEAARN CCN1N=C(C)[C@@H](C)n2c3c(nc21)n(C)c(=O)n(Cc1ccccc1Cl)c3=O ZINC000008706164 571103468 /nfs/dbraw/zinc/10/34/68/571103468.db2.gz WXGSLBMBBYFWHI-GFCCVEGCSA-N 0 0 400.870 2.375 50 0 HEAARN Cc1cc(C)c(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccccc2)c(C)c1 ZINC000008848652 571126048 /nfs/dbraw/zinc/12/60/48/571126048.db2.gz HWIHZLWGENQPSZ-UHFFFAOYSA-N 0 0 405.458 2.121 50 0 HEAARN Cc1ccc(N2CCn3c2nn(CC(=O)Nc2cccc(C)c2C)c(=O)c3=O)cc1 ZINC000008849640 571126547 /nfs/dbraw/zinc/12/65/47/571126547.db2.gz KJGAWYYOJUHYDY-UHFFFAOYSA-N 0 0 405.458 2.121 50 0 HEAARN COC[C@@H](C)NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C ZINC000039642005 571134062 /nfs/dbraw/zinc/13/40/62/571134062.db2.gz ZZNMPRJNZPMYNE-BEFAXECRSA-N 0 0 406.523 2.433 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(=O)c3ccc(C)cc3)CC2)c1 ZINC000040005478 571137557 /nfs/dbraw/zinc/13/75/57/571137557.db2.gz RKUCJZHAHRHULT-UHFFFAOYSA-N 0 0 418.515 2.201 50 0 HEAARN COC(=O)c1ccccc1NCC(=O)N([C@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000040005732 571137704 /nfs/dbraw/zinc/13/77/04/571137704.db2.gz WPXWPCCOPCXCQV-INIZCTEOSA-N 0 0 408.520 2.234 50 0 HEAARN C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1 ZINC000040024514 571140011 /nfs/dbraw/zinc/14/00/11/571140011.db2.gz IYUYOMBTTNUHPE-CQSZACIVSA-N 0 0 417.487 2.381 50 0 HEAARN CC(C)[C@H](NC(N)=O)C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 ZINC000040039026 571141898 /nfs/dbraw/zinc/14/18/98/571141898.db2.gz IYSWFMDGXPZMBA-KRWDZBQOSA-N 0 0 401.536 2.147 50 0 HEAARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 ZINC000040051492 571145184 /nfs/dbraw/zinc/14/51/84/571145184.db2.gz OQZBTLKOVBWXBR-UHFFFAOYSA-N 0 0 417.477 2.177 50 0 HEAARN COC(=O)CCC(=O)N1CCN(Cc2csc(-c3ccc(OC)cc3)n2)CC1 ZINC000040059512 571146260 /nfs/dbraw/zinc/14/62/60/571146260.db2.gz HQMHETCUKYEJHM-UHFFFAOYSA-N 0 0 403.504 2.416 50 0 HEAARN COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CCCN(C(=O)c3ccoc3)C2)c1 ZINC000040059749 571146647 /nfs/dbraw/zinc/14/66/47/571146647.db2.gz IWPOBDXLCBFHOH-AWEZNQCLSA-N 0 0 416.430 2.331 50 0 HEAARN O=C(NC[C@@H](c1ccccc1)N1CCOCC1)[C@H]1CC(=O)N(c2ccccc2F)C1 ZINC000040059915 571146908 /nfs/dbraw/zinc/14/69/08/571146908.db2.gz OGTTULDBIYBETN-RXVVDRJESA-N 0 0 411.477 2.368 50 0 HEAARN COC(=O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccccc1 ZINC000040070074 571151113 /nfs/dbraw/zinc/15/11/13/571151113.db2.gz NNWXORBBLOJMBS-NVXWUHKLSA-N 0 0 410.426 2.189 50 0 HEAARN Cn1ncc2c1ncn(CC(=O)N1CCCc3cc(OC(F)(F)F)ccc31)c2=O ZINC000040090438 571160742 /nfs/dbraw/zinc/16/07/42/571160742.db2.gz CBNSGXKENOBBGG-UHFFFAOYSA-N 0 0 407.352 2.008 50 0 HEAARN COc1cccc(C(=O)NC2CCN([C@H](C)C(=O)Nc3c(C)nn(C)c3C)CC2)c1 ZINC000040091303 571161244 /nfs/dbraw/zinc/16/12/44/571161244.db2.gz CWZQFXDHIVPVRI-MRXNPFEDSA-N 0 0 413.522 2.267 50 0 HEAARN Cc1c(NC(=O)NCc2ccnc(N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C ZINC000040094861 571162033 /nfs/dbraw/zinc/16/20/33/571162033.db2.gz WYOGZCJODUPYED-UHFFFAOYSA-N 0 0 422.489 2.038 50 0 HEAARN COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)C1CCN(C(=O)NC2CC2)CC1 ZINC000040106438 571167117 /nfs/dbraw/zinc/16/71/17/571167117.db2.gz RKWWGFCTAQPLEI-CQSZACIVSA-N 0 0 403.479 2.458 50 0 HEAARN O=C(C1CC1)N1CCN(C(=O)[C@@H]2CCCN(c3ncccc3C(F)(F)F)C2)CC1 ZINC000040107236 571167683 /nfs/dbraw/zinc/16/76/83/571167683.db2.gz HNKLFTLROGUSQG-OAHLLOKOSA-N 0 0 410.440 2.398 50 0 HEAARN O=C(Cc1ccc(-n2cccn2)cc1)Nc1ccc(CC(=O)N2CCOCC2)cc1 ZINC000040108826 571168323 /nfs/dbraw/zinc/16/83/23/571168323.db2.gz IQGBPBQDOLOWHR-UHFFFAOYSA-N 0 0 404.470 2.455 50 0 HEAARN C[C@]1(c2cccc(NC(=O)CCc3nnc(-c4ccccc4)o3)c2)NC(=O)NC1=O ZINC000040111149 571169292 /nfs/dbraw/zinc/16/92/92/571169292.db2.gz MZSPMMAKWXVPIJ-OAQYLSRUSA-N 0 0 405.414 2.363 50 0 HEAARN O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1 ZINC000040118666 571174755 /nfs/dbraw/zinc/17/47/55/571174755.db2.gz QLJRYVOLGVYXHO-UHFFFAOYSA-N 0 0 413.865 2.072 50 0 HEAARN C[C@H]1CN(Cc2ccccc2CNC(=O)c2cccnc2-n2cncn2)C[C@H](C)O1 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401.554 2.320 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1 ZINC000008961567 571190129 /nfs/dbraw/zinc/19/01/29/571190129.db2.gz SWXPCABQYQMUBG-UHFFFAOYSA-N 0 0 403.460 2.219 50 0 HEAARN O=C(Nc1cccc(Cn2cccnc2=O)c1)c1ccc(CN2C(=O)CCC2=O)cc1 ZINC000040146462 571196420 /nfs/dbraw/zinc/19/64/20/571196420.db2.gz RGURGYQIWPREHQ-UHFFFAOYSA-N 0 0 416.437 2.193 50 0 HEAARN Cc1cc(C)n(-c2ccc(CNC(=O)C[C@@H](NC(N)=O)c3ccccc3F)cn2)n1 ZINC000040146805 571196638 /nfs/dbraw/zinc/19/66/38/571196638.db2.gz PGBYNGCXWBAANH-GOSISDBHSA-N 0 0 410.453 2.439 50 0 HEAARN COc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccn3)C2)cc1OC ZINC000040149801 571197293 /nfs/dbraw/zinc/19/72/93/571197293.db2.gz GPEYUHJTFDDRMN-HNNXBMFYSA-N 0 0 419.503 2.447 50 0 HEAARN CCCS(=O)(=O)N1CCCC[C@H]1C(=O)N(C)Cc1ccc(C(=O)NC2CC2)cc1 ZINC000040150847 571199045 /nfs/dbraw/zinc/19/90/45/571199045.db2.gz QZHAIOPNKQCMSV-IBGZPJMESA-N 0 0 421.563 2.132 50 0 HEAARN CCOc1ccc(NC(=O)[C@H](C(C)C)n2cncn2)cc1S(=O)(=O)N1CCCC1 ZINC000040151247 571199354 /nfs/dbraw/zinc/19/93/54/571199354.db2.gz OTSFZSDODFYFPI-SFHVURJKSA-N 0 0 421.523 2.297 50 0 HEAARN CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000040153224 571200885 /nfs/dbraw/zinc/20/08/85/571200885.db2.gz VFWRQNMSQQINMT-UHFFFAOYSA-N 0 0 409.460 2.368 50 0 HEAARN CCOc1nnc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 ZINC000040158326 571205016 /nfs/dbraw/zinc/20/50/16/571205016.db2.gz ZFDXQEOHYAHJHY-UHFFFAOYSA-N 0 0 402.929 2.097 50 0 HEAARN O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1)c1cccs1 ZINC000040159425 571205416 /nfs/dbraw/zinc/20/54/16/571205416.db2.gz AMSFHVHYSIVANR-GOSISDBHSA-N 0 0 421.526 2.228 50 0 HEAARN Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCCNc1ccc(Cl)cc1 ZINC000008991414 571207120 /nfs/dbraw/zinc/20/71/20/571207120.db2.gz ONZNSOYGCDELAG-UHFFFAOYSA-N 0 0 400.870 2.448 50 0 HEAARN COc1ccc(S(=O)(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1Cl ZINC000244909689 571210440 /nfs/dbraw/zinc/21/04/40/571210440.db2.gz ARLSNTDKJQCLAU-UHFFFAOYSA-N 0 0 414.890 2.473 50 0 HEAARN CC[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCCC2)n1nnc2ccccc2c1=O ZINC000009025761 571212330 /nfs/dbraw/zinc/21/23/30/571212330.db2.gz PLZTUTYWRLAQNI-AWEZNQCLSA-N 0 0 411.487 2.421 50 0 HEAARN O=C1C[C@H](CNS(=O)(=O)c2ccccc2Cl)CN1c1ccc2c(c1)OCO2 ZINC000009037476 571213967 /nfs/dbraw/zinc/21/39/67/571213967.db2.gz NONHMKLBWXWWLU-GFCCVEGCSA-N 0 0 408.863 2.400 50 0 HEAARN Cc1cc(NC(=O)C(=O)NCCCc2ccccc2)n(-c2nc(C(C)C)cc(=O)[nH]2)n1 ZINC000009038538 571214493 /nfs/dbraw/zinc/21/44/93/571214493.db2.gz OOAKZALLEYENDG-UHFFFAOYSA-N 0 0 422.489 2.487 50 0 HEAARN Cc1cc(NC(=O)C(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)n(-c2nc(C)c(C)c(=O)[nH]2)n1 ZINC000009038803 571214497 /nfs/dbraw/zinc/21/44/97/571214497.db2.gz OOCQLAPPZZTZBW-IAQYHMDHSA-N 0 0 414.510 2.150 50 0 HEAARN Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000245108462 571214522 /nfs/dbraw/zinc/21/45/22/571214522.db2.gz SYDOTGBJKQZXAY-UHFFFAOYSA-N 0 0 410.927 2.146 50 0 HEAARN Cc1cc(NC(=O)C(=O)NCCc2ccccc2)n(-c2nc(C(C)C)cc(=O)[nH]2)n1 ZINC000009038519 571214552 /nfs/dbraw/zinc/21/45/52/571214552.db2.gz BASACTIXDBWGEW-UHFFFAOYSA-N 0 0 408.462 2.097 50 0 HEAARN O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCCN(C[C@H]2CCCO2)CC1 ZINC000245224636 571217490 /nfs/dbraw/zinc/21/74/90/571217490.db2.gz AEFYTPNNGRDFQY-OAHLLOKOSA-N 0 0 408.442 2.461 50 0 HEAARN COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000245225000 571217536 /nfs/dbraw/zinc/21/75/36/571217536.db2.gz KAURHAOEXALGTQ-POAQFYNOSA-N 0 0 403.498 2.280 50 0 HEAARN CCN(CC)C(=O)CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1OC ZINC000069437212 571227955 /nfs/dbraw/zinc/22/79/55/571227955.db2.gz NNBARNUNPCWKHK-INIZCTEOSA-N 0 0 409.914 2.280 50 0 HEAARN Cc1sc2nc(COC(=O)CCNS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C ZINC000069508720 571228780 /nfs/dbraw/zinc/22/87/80/571228780.db2.gz TURNAVIHMWLQHR-UHFFFAOYSA-N 0 0 421.500 2.013 50 0 HEAARN NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(C3CCCCC3)o2)cc1 ZINC000009166778 571232947 /nfs/dbraw/zinc/23/29/47/571232947.db2.gz KXBBHMAFPNYTCF-UHFFFAOYSA-N 0 0 424.548 2.216 50 0 HEAARN O=C1c2cccnc2C(=O)N1CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000009211519 571236985 /nfs/dbraw/zinc/23/69/85/571236985.db2.gz PWQGXCJNCPMJAS-UHFFFAOYSA-N 0 0 421.478 2.399 50 0 HEAARN CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)NC[C@@H]2CCCO2)cc1 ZINC000009239006 571240779 /nfs/dbraw/zinc/24/07/79/571240779.db2.gz IQVCONWCCGJZIR-YESZJQIVSA-N 0 0 403.508 2.040 50 0 HEAARN O=C1Nc2ccccc2S[C@@H]1Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000009282986 571244794 /nfs/dbraw/zinc/24/47/94/571244794.db2.gz RJROCBBQFXMIBM-SFHVURJKSA-N 0 0 423.491 2.329 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)c1 ZINC000009306673 571246743 /nfs/dbraw/zinc/24/67/43/571246743.db2.gz QJVYEPYJCRQRCL-UHFFFAOYSA-N 0 0 422.485 2.252 50 0 HEAARN Nc1nc(CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)nc(Nc2ccc(F)cc2)n1 ZINC000009336587 571249170 /nfs/dbraw/zinc/24/91/70/571249170.db2.gz AGRFOJYHMQDLGU-OAQYLSRUSA-N 0 0 419.420 2.230 50 0 HEAARN COC(=O)c1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c1 ZINC000009337022 571249281 /nfs/dbraw/zinc/24/92/81/571249281.db2.gz RFSNSLJWUPMTJU-UHFFFAOYSA-N 0 0 417.487 2.308 50 0 HEAARN CCn1cnc2c1c(=O)n(CC(=O)NCC1CCCCC1)c(=O)n2Cc1ccccc1 ZINC000009338059 571249516 /nfs/dbraw/zinc/24/95/16/571249516.db2.gz YJELMNLWFNQMGD-UHFFFAOYSA-N 0 0 423.517 2.124 50 0 HEAARN CN(Cc1ccccc1Br)C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O ZINC000009378037 571253319 /nfs/dbraw/zinc/25/33/19/571253319.db2.gz UBBALATTYMJBOT-UHFFFAOYSA-N 0 0 422.279 2.141 50 0 HEAARN COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c(OC)c1 ZINC000009416484 571256318 /nfs/dbraw/zinc/25/63/18/571256318.db2.gz GCOFIDCIFCKWHH-UHFFFAOYSA-N 0 0 423.404 2.377 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccnc3)C2)cc1 ZINC000009418421 571256386 /nfs/dbraw/zinc/25/63/86/571256386.db2.gz IOKRFEPQLNSENK-HNNXBMFYSA-N 0 0 402.476 2.079 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)cc1 ZINC000009418422 571256407 /nfs/dbraw/zinc/25/64/07/571256407.db2.gz IOKRFEPQLNSENK-OAHLLOKOSA-N 0 0 402.476 2.079 50 0 HEAARN CC(C)NC(=O)CSc1ccccc1C(=O)N(C)CC(=O)NCc1ccco1 ZINC000009450385 571259923 /nfs/dbraw/zinc/25/99/23/571259923.db2.gz AGZOVLAFEUHUAZ-UHFFFAOYSA-N 0 0 403.504 2.285 50 0 HEAARN C[C@@H](c1ccccc1)N1C(=O)N[C@@H](CCC(=O)NCc2ccc3c(c2)OCO3)C1=O ZINC000009484821 571262279 /nfs/dbraw/zinc/26/22/79/571262279.db2.gz FFXWVTHSCSLRNP-YOEHRIQHSA-N 0 0 409.442 2.493 50 0 HEAARN COC(=O)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 ZINC000009512758 571264244 /nfs/dbraw/zinc/26/42/44/571264244.db2.gz CPVKMLVPNACOCX-UHFFFAOYSA-N 0 0 408.501 2.181 50 0 HEAARN CC(=O)c1ccc(NC(=O)Cn2c(=O)c3c(nc2-n2nc(C)cc2C)CCC3)cc1 ZINC000009520829 571265662 /nfs/dbraw/zinc/26/56/62/571265662.db2.gz AMJHKYPSJBHRCO-UHFFFAOYSA-N 0 0 405.458 2.376 50 0 HEAARN COc1ccc(OC)c(CNC(=O)[C@@H](NS(=O)(=O)c2cccs2)C(C)C)c1 ZINC000009528459 571266239 /nfs/dbraw/zinc/26/62/39/571266239.db2.gz KAVFRUQLPGKZTQ-KRWDZBQOSA-N 0 0 412.533 2.385 50 0 HEAARN Nc1nc(CN2C(=O)N[C@H](CCc3ccccc3)C2=O)nc(Nc2ccc(F)cc2)n1 ZINC000009533154 571267154 /nfs/dbraw/zinc/26/71/54/571267154.db2.gz UDUJXXVEYTVDDB-MRXNPFEDSA-N 0 0 421.436 2.390 50 0 HEAARN CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccc(C)cc1C)c(=O)n2C ZINC000009571715 571268921 /nfs/dbraw/zinc/26/89/21/571268921.db2.gz QAANTZNTBYRGRZ-UHFFFAOYSA-N 0 0 410.474 2.312 50 0 HEAARN CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(=O)c2cc3c(cc21)OCO3 ZINC000070666298 571272129 /nfs/dbraw/zinc/27/21/29/571272129.db2.gz UNZSFISGQNWTRB-KRWDZBQOSA-N 0 0 422.437 2.264 50 0 biogenic HEAARN CCOc1cc2c(cc1CNC(=O)CN1C(=O)NC3(CCCCC3)C1=O)O[C@H](C)C2 ZINC000009596646 571272412 /nfs/dbraw/zinc/27/24/12/571272412.db2.gz GMHXCJAHDXMSET-CQSZACIVSA-N 0 0 415.490 2.280 50 0 HEAARN Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CN1C(=O)NC2(CCCC2)C1=O ZINC000009605266 571273165 /nfs/dbraw/zinc/27/31/65/571273165.db2.gz GFGABZSTJAZFEE-UHFFFAOYSA-N 0 0 409.490 2.312 50 0 HEAARN CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(OC)c2)c(-n2nc(C)cc2C)n1 ZINC000009623219 571274308 /nfs/dbraw/zinc/27/43/08/571274308.db2.gz DVPKFNDAHXWENP-UHFFFAOYSA-N 0 0 411.462 2.264 50 0 HEAARN COCCNC(=O)NC(=O)COC(=O)c1ccccc1CSc1nc(C)cs1 ZINC000009623114 571274311 /nfs/dbraw/zinc/27/43/11/571274311.db2.gz YDNPBYKJQNEOHN-UHFFFAOYSA-N 0 0 423.516 2.373 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccco1 ZINC000009631291 571274664 /nfs/dbraw/zinc/27/46/64/571274664.db2.gz XSJISCUFVYITNP-UHFFFAOYSA-N 0 0 422.459 2.258 50 0 HEAARN O=C(NC1CCCC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000009642155 571275868 /nfs/dbraw/zinc/27/58/68/571275868.db2.gz CXKWFFUEMMMZOU-UHFFFAOYSA-N 0 0 416.341 2.408 50 0 HEAARN Cc1nnc(NC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)s1 ZINC000009659332 571276907 /nfs/dbraw/zinc/27/69/07/571276907.db2.gz DZJOOXTYINEDBY-UHFFFAOYSA-N 0 0 403.445 2.465 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(F)c(C)c3)n2)cc1 ZINC000009661035 571277515 /nfs/dbraw/zinc/27/75/15/571277515.db2.gz HXZXZYVAJIPKRS-UHFFFAOYSA-N 0 0 417.462 2.345 50 0 HEAARN COc1cc(OC)cc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)c1 ZINC000009661068 571277529 /nfs/dbraw/zinc/27/75/29/571277529.db2.gz TYBYHXPSYCGRIL-UHFFFAOYSA-N 0 0 423.469 2.431 50 0 HEAARN Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NC1CCCCCC1 ZINC000009667969 571278279 /nfs/dbraw/zinc/27/82/79/571278279.db2.gz XRPOOJCIYWCIMU-UHFFFAOYSA-N 0 0 410.536 2.234 50 0 HEAARN Nc1cc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)ccc1Cl ZINC000009671423 571278690 /nfs/dbraw/zinc/27/86/90/571278690.db2.gz UKBZRWGFVXUIJZ-UHFFFAOYSA-N 0 0 422.890 2.425 50 0 HEAARN COc1cc(NC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc(OC)c1 ZINC000009678040 571279070 /nfs/dbraw/zinc/27/90/70/571279070.db2.gz CNWOFPJAALNJDD-UHFFFAOYSA-N 0 0 424.461 2.385 50 0 HEAARN CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(-c4nnnn4C4CC4)c3)ccc21 ZINC000009710458 571280989 /nfs/dbraw/zinc/28/09/89/571280989.db2.gz IWWKRMJXQPONJM-UHFFFAOYSA-N 0 0 424.486 2.249 50 0 HEAARN O=C(CCc1nnc2ccc(NCc3ccco3)nn21)NCc1ccc2c(c1)OCO2 ZINC000009744219 571283827 /nfs/dbraw/zinc/28/38/27/571283827.db2.gz PCASFXVXVAHIQL-UHFFFAOYSA-N 0 0 420.429 2.307 50 0 HEAARN C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1 ZINC000009787538 571285389 /nfs/dbraw/zinc/28/53/89/571285389.db2.gz QIDUIEJJAWNWRW-AWEZNQCLSA-N 0 0 415.471 2.076 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2)c1 ZINC000009807364 571285918 /nfs/dbraw/zinc/28/59/18/571285918.db2.gz DEBBCRHELAUISJ-SFHVURJKSA-N 0 0 415.515 2.211 50 0 HEAARN O=C(NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1cccc(Cl)c1 ZINC000009806024 571286005 /nfs/dbraw/zinc/28/60/05/571286005.db2.gz SRAHXYHYXXMFCC-INIZCTEOSA-N 0 0 421.906 2.248 50 0 HEAARN Cc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NC2CC2)cc1Cl ZINC000009827513 571286559 /nfs/dbraw/zinc/28/65/59/571286559.db2.gz YDNFOHYCCGAPPU-UHFFFAOYSA-N 0 0 408.911 2.347 50 0 HEAARN O=C(CSc1ncc(CO)n1CC(=O)NCc1ccccc1)Nc1ccccc1 ZINC000009827678 571286613 /nfs/dbraw/zinc/28/66/13/571286613.db2.gz CKIMIBVWYMTQHX-UHFFFAOYSA-N 0 0 410.499 2.423 50 0 HEAARN CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)cc1 ZINC000009828184 571286766 /nfs/dbraw/zinc/28/67/66/571286766.db2.gz DFWFQVZCGQSJAJ-UHFFFAOYSA-N 0 0 403.460 2.300 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CCNC(=O)c3cc4ccccc4oc3=O)n2)cc1 ZINC000009844098 571288013 /nfs/dbraw/zinc/28/80/13/571288013.db2.gz SCQSDVJOLDUQBV-UHFFFAOYSA-N 0 0 417.421 2.455 50 0 HEAARN CCOc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)cc1 ZINC000009857433 571288411 /nfs/dbraw/zinc/28/84/11/571288411.db2.gz PEYFNUYWNGIJRO-UHFFFAOYSA-N 0 0 422.420 2.213 50 0 HEAARN O=C(Cc1c[nH]c2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000009987538 571293698 /nfs/dbraw/zinc/29/36/98/571293698.db2.gz YCVNUOLOMHWCNJ-UHFFFAOYSA-N 0 0 419.528 2.109 50 0 HEAARN CCOc1ccccc1NCCCn1c(C)c(C)n2c1nc1c2c(=O)[nH]c(=O)n1C ZINC000010049423 571294449 /nfs/dbraw/zinc/29/44/49/571294449.db2.gz VTOJPCBJOFJFTB-UHFFFAOYSA-N 0 0 410.478 2.194 50 0 HEAARN Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1F ZINC000010054873 571294601 /nfs/dbraw/zinc/29/46/01/571294601.db2.gz SQZRAZYFDSKJTI-UHFFFAOYSA-N 0 0 405.426 2.117 50 0 HEAARN CNS(=O)(=O)Cc1ccccc1CNC(=O)c1c[nH]nc1-c1ccc(F)cc1 ZINC000010126519 571295322 /nfs/dbraw/zinc/29/53/22/571295322.db2.gz RTSAHHIIISLCQT-UHFFFAOYSA-N 0 0 402.451 2.195 50 0 HEAARN CCOc1ccc2nc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)sc2c1 ZINC000010188033 571296335 /nfs/dbraw/zinc/29/63/35/571296335.db2.gz OOLPSJNAUQWISP-UHFFFAOYSA-N 0 0 417.468 2.478 50 0 HEAARN Cc1ccc(-n2ncc3c2ncn(NC(=O)C=Cc2ccc4c(c2)OCO4)c3=O)cc1 ZINC000010251543 571298224 /nfs/dbraw/zinc/29/82/24/571298224.db2.gz CPWFYIHIZNNVAH-WEVVVXLNSA-N 0 0 415.409 2.403 50 0 HEAARN CCOc1ccc(NC(=O)CSc2nc(=O)n(CCO)c3c2CCCC3)cc1 ZINC000010256659 571298666 /nfs/dbraw/zinc/29/86/66/571298666.db2.gz PSHPVUKWYOSXOY-UHFFFAOYSA-N 0 0 403.504 2.244 50 0 HEAARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@@H](C(N)=O)c1ccccc1 ZINC000010268624 571298719 /nfs/dbraw/zinc/29/87/19/571298719.db2.gz OLRUTZITWFSTCQ-OAHLLOKOSA-N 0 0 420.395 2.035 50 0 HEAARN COc1ccc(NC(=O)Cn2ccn(-c3cc(C)cc(C)c3)c(=O)c2=O)c(OC)c1 ZINC000010272842 571298957 /nfs/dbraw/zinc/29/89/57/571298957.db2.gz BPFVUQFPZKDUCN-UHFFFAOYSA-N 0 0 409.442 2.272 50 0 HEAARN O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H](C(F)(F)F)C1 ZINC000010286955 571299445 /nfs/dbraw/zinc/29/94/45/571299445.db2.gz RVXFLPPEKLNAGK-AWEZNQCLSA-N 0 0 406.426 2.122 50 0 HEAARN Cc1ccc(-c2noc(CS(=O)(=O)Cc3cc(=O)n4ccc(C)cc4n3)n2)cc1 ZINC000071853563 571303621 /nfs/dbraw/zinc/30/36/21/571303621.db2.gz SVXGJSVKQNIDSM-UHFFFAOYSA-N 0 0 410.455 2.476 50 0 HEAARN C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000010519071 571304256 /nfs/dbraw/zinc/30/42/56/571304256.db2.gz DJGKGGJKYNFRGI-ZDUSSCGKSA-N 0 0 406.529 2.353 50 0 HEAARN COC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(Cl)cc3)C2)nc1C ZINC000079464294 571307362 /nfs/dbraw/zinc/30/73/62/571307362.db2.gz LDCJJQVPCVGHPW-GFCCVEGCSA-N 0 0 407.879 2.879 50 0 HEAARN CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)sc2c1 ZINC000032093578 571310109 /nfs/dbraw/zinc/31/01/09/571310109.db2.gz RSZWYEQUDVOOAS-NSHDSACASA-N 0 0 419.484 2.280 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2.341 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CN3CCN(c4ccccn4)CC3)n2)cc1OC ZINC000072404881 523129698 /nfs/dbraw/zinc/12/96/98/523129698.db2.gz OLKAFDGKJHOFNR-UHFFFAOYSA-N 0 0 407.474 2.102 50 0 HEAARN COC(=O)CNS(=O)(=O)c1ccc(NC(=O)CSCCc2ccccc2)cc1 ZINC000031585646 523207143 /nfs/dbraw/zinc/20/71/43/523207143.db2.gz BAGFFFAYHCEQPZ-UHFFFAOYSA-N 0 0 422.528 2.052 50 0 HEAARN CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000032106019 523339772 /nfs/dbraw/zinc/33/97/72/523339772.db2.gz USAIWKGZLGKFAA-SFHVURJKSA-N 0 0 401.488 2.267 50 0 HEAARN CCn1ccnc1CN(C)C(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1 ZINC000020599412 523523668 /nfs/dbraw/zinc/52/36/68/523523668.db2.gz OOLGNGBZMMPCNF-UHFFFAOYSA-N 0 0 422.533 2.481 50 0 HEAARN COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O ZINC000032646492 523596615 /nfs/dbraw/zinc/59/66/15/523596615.db2.gz KPJOCNIQUVHERJ-LJQANCHMSA-N 0 0 408.454 2.453 50 0 HEAARN CN1C(=O)c2ccc(C(=O)Nc3cc(C(N)=O)ccc3N3CCCCC3)cc2C1=O ZINC000044220837 523732711 /nfs/dbraw/zinc/73/27/11/523732711.db2.gz XPOAICUPEYGSSV-UHFFFAOYSA-N 0 0 406.442 2.254 50 0 HEAARN CCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)NCCCN3CCOCC3)c12 ZINC000020546619 523743486 /nfs/dbraw/zinc/74/34/86/523743486.db2.gz AADUQJRYRNECME-MRXNPFEDSA-N 0 0 402.491 2.270 50 0 HEAARN COCCN(Cc1ccco1)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1 ZINC000045417198 523762779 /nfs/dbraw/zinc/76/27/79/523762779.db2.gz PJTQCKAXMOZYHR-UHFFFAOYSA-N 0 0 412.483 2.495 50 0 HEAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O ZINC000032123886 523909882 /nfs/dbraw/zinc/90/98/82/523909882.db2.gz WNRQIPPPHSITPJ-MSOLQXFVSA-N 0 0 409.442 2.067 50 0 biogenic HEAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccnc1 ZINC000032124004 523910090 /nfs/dbraw/zinc/91/00/90/523910090.db2.gz PFWFDYWHPFKBKC-ICSRJNTNSA-N 0 0 405.458 2.246 50 0 biogenic HEAARN COCCNC(=O)[C@@H]1CN(C(=O)c2ccc(OC)cc2)C[C@@H]1c1ccc(OC)cc1 ZINC000040400121 523913729 /nfs/dbraw/zinc/91/37/29/523913729.db2.gz ZMIXQIYQQHWZLB-NHCUHLMSSA-N 0 0 412.486 2.322 50 0 HEAARN COc1ccc(CCN(C)S(=O)(=O)c2ccc(CNC(C)=O)s2)cc1OC ZINC000032718977 523940185 /nfs/dbraw/zinc/94/01/85/523940185.db2.gz PDJSUDLWVUDTJT-UHFFFAOYSA-N 0 0 412.533 2.265 50 0 HEAARN CCc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)cc1 ZINC000040478185 523977166 /nfs/dbraw/zinc/97/71/66/523977166.db2.gz PRZPOECJDMXBDF-UHFFFAOYSA-N 0 0 406.421 2.377 50 0 HEAARN COc1ccc(CNC(=O)c2nc(-c3cnn4c3nc(C)cc4C)no2)cc1OC ZINC000032092568 524068161 /nfs/dbraw/zinc/06/81/61/524068161.db2.gz RKJFCTVQQLIBOW-UHFFFAOYSA-N 0 0 408.418 2.343 50 0 HEAARN Cc1cccc(-c2nnc(SCC(=O)NCc3ccc(F)cc3)n2CC(N)=O)c1 ZINC000032741939 524125805 /nfs/dbraw/zinc/12/58/05/524125805.db2.gz DENRQXIAWHRREU-UHFFFAOYSA-N 0 0 413.478 2.286 50 0 HEAARN C[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000031594920 524252160 /nfs/dbraw/zinc/25/21/60/524252160.db2.gz QEOUUQAZJTZAAK-HNNXBMFYSA-N 0 0 422.938 2.210 50 0 HEAARN Cc1cccc(C)c1NC(=O)CSc1nnc(NC(=O)CN2CCOCC2)s1 ZINC000019818310 524282459 /nfs/dbraw/zinc/28/24/59/524282459.db2.gz GKDGJNQRMRQAIL-UHFFFAOYSA-N 0 0 421.548 2.156 50 0 HEAARN C[C@@H]1CCC[C@H](NC(=O)CN2C(=O)N[C@](C)(Cc3ccc4c(c3)OCO4)C2=O)[C@H]1C ZINC000248141559 524395363 /nfs/dbraw/zinc/39/53/63/524395363.db2.gz FPCAZUQSPQLMOS-JLXHKYTDSA-N 0 0 415.490 2.209 50 0 HEAARN Cc1cc(C)cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 ZINC000020234771 524417121 /nfs/dbraw/zinc/41/71/21/524417121.db2.gz KHVJYJGPZUGILQ-UHFFFAOYSA-N 0 0 401.488 2.495 50 0 HEAARN COc1ccc(NC(=O)COc2coc(CN3CCC(=O)CC3)cc2=O)cc1Cl ZINC000072405749 524503439 /nfs/dbraw/zinc/50/34/39/524503439.db2.gz JGZYTNLPLNKRAM-UHFFFAOYSA-N 0 0 420.849 2.484 50 0 HEAARN Cc1ccc(CNC(=O)CN2CCN(Cc3ccccc3Cl)S2(=O)=O)cc1 ZINC000020565308 524505227 /nfs/dbraw/zinc/50/52/27/524505227.db2.gz JCUVPUIIZHUSBJ-UHFFFAOYSA-N 0 0 407.923 2.327 50 0 HEAARN COc1ccc(OCCN(C)C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000032862998 524951438 /nfs/dbraw/zinc/95/14/38/524951438.db2.gz KPBVACKZYXMQJQ-AWEZNQCLSA-N 0 0 407.492 2.124 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3ccc4ccccc43)CC2)cc1 ZINC000032101521 525035939 /nfs/dbraw/zinc/03/59/39/525035939.db2.gz AANZORBQVUVWHJ-UHFFFAOYSA-N 0 0 413.499 2.183 50 0 HEAARN C[C@H]1Oc2ccccc2O[C@H]1C(=O)OCC(=O)N(C)Cc1ccc2c(c1)OCCO2 ZINC000030717025 525068274 /nfs/dbraw/zinc/06/82/74/525068274.db2.gz GSAAETKICJROKA-SPLOXXLWSA-N 0 0 413.426 2.188 50 0 HEAARN COc1ccc(S(N)(=O)=O)cc1NC(=O)COc1ccc(Br)cc1 ZINC000032850764 525099310 /nfs/dbraw/zinc/09/93/10/525099310.db2.gz WMNYYRSPKOAMQC-UHFFFAOYSA-N 0 0 415.265 2.123 50 0 HEAARN C[C@@H](NC(=O)COC(=O)Cc1nc2ncccn2n1)c1ccc(Cl)cc1Cl ZINC000032928589 525116067 /nfs/dbraw/zinc/11/60/67/525116067.db2.gz GYSKNHBHTPGNGZ-SNVBAGLBSA-N 0 0 408.245 2.394 50 0 HEAARN Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@H](NC(=O)OC(C)(C)C)C(C)C)o1 ZINC000027407298 525402000 /nfs/dbraw/zinc/40/20/00/525402000.db2.gz PDUDBKAQMNRNBT-LLVKDONJSA-N 0 0 411.484 2.269 50 0 HEAARN COc1ccc2[nH]cc(CCNC(=O)c3nc(CC(=O)Nc4cc(C)on4)no3)c2c1 ZINC000040287785 525494283 /nfs/dbraw/zinc/49/42/83/525494283.db2.gz WHIKBWTUUFCNNI-UHFFFAOYSA-N 0 0 424.417 2.010 50 0 HEAARN CC(C)(C)OC(=O)NCCNC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000004299628 534887184 /nfs/dbraw/zinc/88/71/84/534887184.db2.gz PSWAXMPGFUCCMM-UHFFFAOYSA-N 0 0 417.432 2.353 50 0 HEAARN C[C@@H](OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(N)=O ZINC000032910961 525891526 /nfs/dbraw/zinc/89/15/26/525891526.db2.gz RUBOFVIHBAJQFP-AUUYWEPGSA-N 0 0 409.442 2.422 50 0 HEAARN Cc1ccc(-n2cnnn2)cc1NC(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1 ZINC000044599202 525922725 /nfs/dbraw/zinc/92/27/25/525922725.db2.gz RONOEKRTFAJOOH-UHFFFAOYSA-N 0 0 414.491 2.252 50 0 HEAARN COc1cccc(Cn2nnc3c2ncn(CC(=O)N(C)c2cccc(C)c2)c3=O)c1 ZINC000040478162 526112448 /nfs/dbraw/zinc/11/24/48/526112448.db2.gz LYXWTRKIADBFLI-UHFFFAOYSA-N 0 0 418.457 2.016 50 0 HEAARN Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)CC[C@@H]1NC(=O)NC1=O ZINC000032716891 526297660 /nfs/dbraw/zinc/29/76/60/526297660.db2.gz WKSFDRKBYMFHOT-KRWDZBQOSA-N 0 0 417.897 2.148 50 0 HEAARN Cc1nn2c(nnc3c2ccn(CCCN2CCOCC2)c3=O)c1-c1ccc(F)cc1 ZINC000040392075 526314052 /nfs/dbraw/zinc/31/40/52/526314052.db2.gz VNTDXXRZRVUXBD-UHFFFAOYSA-N 0 0 422.464 2.276 50 0 HEAARN O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(N2CCOCC2)cn1 ZINC000032905263 526376143 /nfs/dbraw/zinc/37/61/43/526376143.db2.gz SNTXQYWQDUFQJH-UHFFFAOYSA-N 0 0 407.474 2.274 50 0 HEAARN O=C(CCn1ccc2ccc(Cl)cc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000072404097 526672801 /nfs/dbraw/zinc/67/28/01/526672801.db2.gz RKTKOWOXUTZYPG-KRWDZBQOSA-N 0 0 409.939 2.016 50 0 HEAARN O=C(c1cccc2c3c([nH]c21)CCCC3)N1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000045144433 526783997 /nfs/dbraw/zinc/78/39/97/526783997.db2.gz WCWLSENMBLWPGS-UHFFFAOYSA-N 0 0 416.547 2.145 50 0 HEAARN O=C1C(=O)N(Cc2cccs2)C(=O)N1CCS(=O)(=O)c1ccc(Cl)cc1 ZINC000032865455 526957882 /nfs/dbraw/zinc/95/78/82/526957882.db2.gz NENVWZWBJNZFCK-UHFFFAOYSA-N 0 0 412.876 2.166 50 0 HEAARN NC(=O)c1cc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c[nH]1 ZINC000032901919 527023445 /nfs/dbraw/zinc/02/34/45/527023445.db2.gz BXIFJFJAEQCSOD-UHFFFAOYSA-N 0 0 408.443 2.045 50 0 HEAARN NS(=O)(=O)c1ccc(CCNC(=O)NCCSCc2cccs2)s1 ZINC000043837463 527309929 /nfs/dbraw/zinc/30/99/29/527309929.db2.gz GCFSKFHBHKNKFZ-UHFFFAOYSA-N 0 0 405.592 2.232 50 0 HEAARN O=C(Cc1noc(C(=O)NCCc2c[nH]c3ccccc23)n1)NCc1ccccc1 ZINC000040309881 527345727 /nfs/dbraw/zinc/34/57/27/527345727.db2.gz MUQHMGGSZQDKFX-UHFFFAOYSA-N 0 0 403.442 2.382 50 0 biogenic HEAARN O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)[C@@H]1CC(c2cccc(F)c2)=NO1 ZINC000032833448 527371859 /nfs/dbraw/zinc/37/18/59/527371859.db2.gz CBXKCGOCVWLWQV-SFHVURJKSA-N 0 0 403.435 2.398 50 0 HEAARN O=C(Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O)Nc1ccccc1F ZINC000040478085 527401117 /nfs/dbraw/zinc/40/11/17/527401117.db2.gz HSBDZGFSHZWUSS-UHFFFAOYSA-N 0 0 414.347 2.092 50 0 HEAARN O=C(Nc1ccccc1C(F)(F)F)[C@H]1CC(=O)Nc2nc(N3CCCC3)[nH]c(=O)c21 ZINC000040288250 527412209 /nfs/dbraw/zinc/41/22/09/527412209.db2.gz CNAFGPTURBYTAA-JTQLQIEISA-N 0 0 421.379 2.453 50 0 HEAARN Cn1ccnc1C(=O)c1ccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1 ZINC000040310053 527424974 /nfs/dbraw/zinc/42/49/74/527424974.db2.gz MSAYXCJWGNHHOO-UHFFFAOYSA-N 0 0 415.453 2.430 50 0 biogenic HEAARN O=c1c2cnc3nc(-c4ccc(Cl)cc4)nn3c2ccn1CCN1CCOCC1 ZINC000020102123 527470503 /nfs/dbraw/zinc/47/05/03/527470503.db2.gz MPIRPTHEDKFRPN-UHFFFAOYSA-N 0 0 410.865 2.092 50 0 HEAARN Cn1nc(C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)c2ccccc2c1=O ZINC000023308893 527540761 /nfs/dbraw/zinc/54/07/61/527540761.db2.gz CYTWVTPDQMOVLZ-OAHLLOKOSA-N 0 0 406.490 2.271 50 0 HEAARN Nc1nc(SCCC(=O)N2CCN(c3ccccn3)CC2)nc2sccc21 ZINC000032801686 527558040 /nfs/dbraw/zinc/55/80/40/527558040.db2.gz PCQZQUZPAWMECX-UHFFFAOYSA-N 0 0 400.533 2.500 50 0 HEAARN Nn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccccc1F ZINC000032745220 527582875 /nfs/dbraw/zinc/58/28/75/527582875.db2.gz TWWKGLGMXQQQMD-UHFFFAOYSA-N 0 0 405.430 2.258 50 0 HEAARN O=C(NCCCN1CCOCC1)c1csc(NC(=O)c2cc(F)cc(F)c2)n1 ZINC000040355885 527673463 /nfs/dbraw/zinc/67/34/63/527673463.db2.gz MPPHZEZPOJSLNG-UHFFFAOYSA-N 0 0 410.446 2.126 50 0 HEAARN Cc1nn(C)c2ncc(C(=O)N3CCN(Cc4ccc5c(c4)OCCO5)CC3)cc12 ZINC000032237583 527684644 /nfs/dbraw/zinc/68/46/44/527684644.db2.gz IAMQZYZDWOUTBW-UHFFFAOYSA-N 0 0 407.474 2.006 50 0 HEAARN CCOC(=O)[C@@H](C)CCNC(=O)c1sc2nc(C)nc(N3CCOCC3)c2c1C ZINC000002452499 535413725 /nfs/dbraw/zinc/41/37/25/535413725.db2.gz PSATWQMFEGEMQC-LBPRGKRZSA-N 0 0 420.535 2.464 50 0 HEAARN CCOc1ccc(NC(=O)[C@H]2CC(=O)NC(N3CCN(c4ccccc4)CC3)=N2)cc1 ZINC000004914781 535747427 /nfs/dbraw/zinc/74/74/27/535747427.db2.gz WTQAIWTWAWSIMY-HXUWFJFHSA-N 0 0 421.501 2.091 50 0 HEAARN CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(N2CCOCC2)nc1 ZINC000010718697 535867173 /nfs/dbraw/zinc/86/71/73/535867173.db2.gz ZPCBLMLZUZUDBZ-LAUBAEHRSA-N 0 0 410.518 2.379 50 0 HEAARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O ZINC000006910804 535966105 /nfs/dbraw/zinc/96/61/05/535966105.db2.gz HYWNESOCYXUVQG-HSZRJFAPSA-N 0 0 406.486 2.193 50 0 HEAARN COc1cccc(-c2ccc(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)n2)c1 ZINC000005380879 537064752 /nfs/dbraw/zinc/06/47/52/537064752.db2.gz PZUUKNFMRHHXAX-UHFFFAOYSA-N 0 0 404.470 2.268 50 0 HEAARN COc1ccccc1N1CCN([C@@H]2CC(=O)N(c3ccc(F)cc3F)C2=O)CC1 ZINC000002644870 537069629 /nfs/dbraw/zinc/06/96/29/537069629.db2.gz PBDIAXFGURKDCS-GOSISDBHSA-N 0 0 401.413 2.428 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc(C)cc3)C2)c1 ZINC000009037038 557016325 /nfs/dbraw/zinc/01/63/25/557016325.db2.gz QGFLDIKCXDZILY-OAHLLOKOSA-N 0 0 404.488 2.344 50 0 HEAARN O=C(CSc1nnnn1-c1ccc(F)cc1F)Nc1ccc2c(c1)OCCO2 ZINC000000693544 557061545 /nfs/dbraw/zinc/06/15/45/557061545.db2.gz RLMDGOALMZIEJK-UHFFFAOYSA-N 0 0 405.386 2.443 50 0 HEAARN CCOc1cc(C2C(C(=O)OC)=CN(C[C@@H]3CCCO3)C=C2C(=O)OC)ccc1O ZINC000000729537 557074794 /nfs/dbraw/zinc/07/47/94/557074794.db2.gz NZVMZTJZEPCQRB-HNNXBMFYSA-N 0 0 417.458 2.483 50 0 HEAARN COC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1 ZINC000000729538 557074797 /nfs/dbraw/zinc/07/47/97/557074797.db2.gz VDDQSIHHCRCFPL-OAHLLOKOSA-N 0 0 417.458 2.396 50 0 HEAARN CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)OC)S(C)(=O)=O ZINC000000824491 557093505 /nfs/dbraw/zinc/09/35/05/557093505.db2.gz DXJOUFDHZFUGHG-UHFFFAOYSA-N 0 0 406.460 2.277 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)c2ccc(I)cc2)cc1 ZINC000000959209 557127035 /nfs/dbraw/zinc/12/70/35/557127035.db2.gz GSEIBGVWOAOUMF-UHFFFAOYSA-N 0 0 402.213 2.191 50 0 HEAARN COc1ccccc1NC(=O)CS[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000001050444 557159384 /nfs/dbraw/zinc/15/93/84/557159384.db2.gz QVDLGVRGIVANBP-QGZVFWFLSA-N 0 0 414.439 2.428 50 0 HEAARN CCS(=O)(=O)c1nc2ccccc2n1CC(=O)Nc1ccccc1C(=O)OC ZINC000001057607 557162193 /nfs/dbraw/zinc/16/21/93/557162193.db2.gz DWVMPEDSIMHHJV-UHFFFAOYSA-N 0 0 401.444 2.255 50 0 HEAARN COC(=O)c1cc(NC(=S)NCc2ccc3c(c2)OCO3)cc(C(=O)OC)c1 ZINC000001122753 557192353 /nfs/dbraw/zinc/19/23/53/557192353.db2.gz QZEHMPNPXVGWHR-UHFFFAOYSA-N 0 0 402.428 2.475 50 0 HEAARN COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)c1 ZINC000001146316 557207865 /nfs/dbraw/zinc/20/78/65/557207865.db2.gz MROSXKHQWNCKOZ-UHFFFAOYSA-N 0 0 408.476 2.408 50 0 HEAARN COc1ccccc1C(=O)N1CCNC(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000001432849 557262731 /nfs/dbraw/zinc/26/27/31/557262731.db2.gz URYYSTAMVXOYDZ-INIZCTEOSA-N 0 0 401.850 2.318 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)CCC4=O)c3)CC2=O)cc1 ZINC000001461415 557268538 /nfs/dbraw/zinc/26/85/38/557268538.db2.gz GGCCCDDLPMRGET-CQSZACIVSA-N 0 0 408.410 2.307 50 0 HEAARN COc1cc(OC)cc(C(=O)NC[C@H](C)NC(=O)c2cc(OC)cc(OC)c2)c1 ZINC000002086331 557311479 /nfs/dbraw/zinc/31/14/79/557311479.db2.gz GKUSMRHGHMNHCO-ZDUSSCGKSA-N 0 0 402.447 2.269 50 0 HEAARN COC(=O)c1ccc(/C=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1 ZINC000002349506 557339262 /nfs/dbraw/zinc/33/92/62/557339262.db2.gz PINNTYBNJKYNMF-YVLHZVERSA-N 0 0 423.450 2.170 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 ZINC000002674106 557366856 /nfs/dbraw/zinc/36/68/56/557366856.db2.gz NMMJQMRQMYERHR-LAIHZFQQSA-N 0 0 421.446 2.198 50 0 biogenic HEAARN Cn1c(=O)c2c3c(sc2nc1SCc1ccc(C(=O)NCCO)cc1)CCC3 ZINC000002684812 557367444 /nfs/dbraw/zinc/36/74/44/557367444.db2.gz LUNBOUFFFFGCGV-UHFFFAOYSA-N 0 0 415.540 2.498 50 0 HEAARN CC(C)COC[C@@H](O)CN1CCO[C@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691670 557372034 /nfs/dbraw/zinc/37/20/34/557372034.db2.gz IDPLMIGKWMASKW-VXKWHMMOSA-N 0 0 422.541 2.412 50 0 HEAARN COCCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2cccc(OC)c2)c1=O ZINC000034692760 557372952 /nfs/dbraw/zinc/37/29/52/557372952.db2.gz JJJHTMMZCIMJHM-UHFFFAOYSA-N 0 0 420.469 2.361 50 0 HEAARN CCOC(=O)Cn1cnc2c1c(=O)n(CCc1ccccc1)c(=O)n2-c1ccccc1 ZINC000034693432 557374871 /nfs/dbraw/zinc/37/48/71/557374871.db2.gz JMVABHDKMPAUIW-UHFFFAOYSA-N 0 0 418.453 2.155 50 0 HEAARN COc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCN(C)CC3)c2)CC1 ZINC000034682389 557383914 /nfs/dbraw/zinc/38/39/14/557383914.db2.gz GIJHJPSXFAXSIO-UHFFFAOYSA-N 0 0 408.546 2.405 50 0 HEAARN Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000002841973 557401384 /nfs/dbraw/zinc/40/13/84/557401384.db2.gz UCBRIHORCMCFJD-UHFFFAOYSA-N 0 0 419.528 2.143 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O ZINC000002887882 557422935 /nfs/dbraw/zinc/42/29/35/557422935.db2.gz JZRMIVWRXCCVMB-UHFFFAOYSA-N 0 0 412.851 2.482 50 0 HEAARN COc1ccc(CCNC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1OC ZINC000002985149 557436612 /nfs/dbraw/zinc/43/66/12/557436612.db2.gz LWSNTWUEJJGCOU-UHFFFAOYSA-N 0 0 420.531 2.446 50 0 HEAARN CC[C@H](Sc1nc(=O)cc(N)n1-c1ccccc1)C(=O)Nc1nnc(C)s1 ZINC000002990791 557437720 /nfs/dbraw/zinc/43/77/20/557437720.db2.gz BYHUONHEDNSCOX-LBPRGKRZSA-N 0 0 402.505 2.484 50 0 HEAARN CS(=O)(=O)Nc1cccc(CNC(=O)Cc2csc(-c3ccccn3)n2)c1 ZINC000010548805 557448693 /nfs/dbraw/zinc/44/86/93/557448693.db2.gz VGGYXKWXUDOJRO-UHFFFAOYSA-N 0 0 402.501 2.436 50 0 HEAARN CC1CCC(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)CC1 ZINC000034857592 557477852 /nfs/dbraw/zinc/47/78/52/557477852.db2.gz CHLKICRAHVGADE-UHFFFAOYSA-N 0 0 413.971 2.341 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1 ZINC000034895977 557480256 /nfs/dbraw/zinc/48/02/56/557480256.db2.gz ZAGBTBXLFBSLQW-UHFFFAOYSA-N 0 0 405.495 2.388 50 0 HEAARN CC(=O)Nc1ccc(N2C(=O)N[C@@](NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1 ZINC000003641290 557496032 /nfs/dbraw/zinc/49/60/32/557496032.db2.gz PGVNQKSGLZQILU-GOSISDBHSA-N 0 0 420.347 2.390 50 0 HEAARN COc1cc([C@H]2[C@@H](C(=O)OC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OC(C)C)ccc1O ZINC000004112411 557514640 /nfs/dbraw/zinc/51/46/40/557514640.db2.gz FWDVEWRYQLATFP-VWNVYAMZSA-N 0 0 422.474 2.344 50 0 HEAARN O=S(=O)(CC12C3[C@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2)c1ccccc1 ZINC000004114145 557515160 /nfs/dbraw/zinc/51/51/60/557515160.db2.gz MRBFUIJSQFBONF-UHZLMRBYSA-N 0 0 409.301 2.089 50 0 HEAARN O=C(COC(=O)c1cc(=O)[nH]c2ccccc21)Nc1cccc(C(=O)NC2CC2)c1 ZINC000010553109 557519528 /nfs/dbraw/zinc/51/95/28/557519528.db2.gz MDBHNZNHILQPBQ-UHFFFAOYSA-N 0 0 405.410 2.216 50 0 HEAARN CCOC(=O)N1CCN(C(=O)CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000004194749 557527458 /nfs/dbraw/zinc/52/74/58/557527458.db2.gz MNRDYPUGXWLGTG-UHFFFAOYSA-N 0 0 409.442 2.127 50 0 HEAARN COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc2ccccc21 ZINC000004334879 557543294 /nfs/dbraw/zinc/54/32/94/557543294.db2.gz SZISVZVYMVCMBC-UHFFFAOYSA-N 0 0 407.474 2.084 50 0 HEAARN Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)n1 ZINC000004666989 557578905 /nfs/dbraw/zinc/57/89/05/557578905.db2.gz KVEXUUWWEQFGMT-UHFFFAOYSA-N 0 0 418.563 2.348 50 0 HEAARN CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccccc1 ZINC000004698616 557582847 /nfs/dbraw/zinc/58/28/47/557582847.db2.gz MWIBYGXBAMUFDJ-GOSISDBHSA-N 0 0 400.500 2.398 50 0 HEAARN COCCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccnc1 ZINC000004733539 557588845 /nfs/dbraw/zinc/58/88/45/557588845.db2.gz QOOGECCUMLIELL-UXHICEINSA-N 0 0 413.474 2.162 50 0 HEAARN CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C ZINC000004823280 557603277 /nfs/dbraw/zinc/60/32/77/557603277.db2.gz QTUOMMGKGRKUJV-UHFFFAOYSA-N 0 0 418.519 2.078 50 0 HEAARN O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000004857659 557607186 /nfs/dbraw/zinc/60/71/86/557607186.db2.gz POGIXZWLDGSAEQ-HNNXBMFYSA-N 0 0 402.472 2.497 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(C(=S)NCCc3ccccc3)CC2)cc1 ZINC000005063159 557633047 /nfs/dbraw/zinc/63/30/47/557633047.db2.gz BOZCHBBISDFMKX-UHFFFAOYSA-N 0 0 419.572 2.119 50 0 HEAARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000005614378 557665368 /nfs/dbraw/zinc/66/53/68/557665368.db2.gz IOXCXOVVPVXJQC-BXBHGGAKSA-N 0 0 410.451 2.010 50 0 HEAARN CNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1 ZINC000006035277 557684783 /nfs/dbraw/zinc/68/47/83/557684783.db2.gz QZURXAXMTBHPMY-CYBMUJFWSA-N 0 0 409.899 2.325 50 0 HEAARN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3C)c2)CC1 ZINC000006339311 557699461 /nfs/dbraw/zinc/69/94/61/557699461.db2.gz SKNGGXQMNXIQEG-UHFFFAOYSA-N 0 0 401.488 2.100 50 0 HEAARN CCn1c2sc3c(c2c(=O)n(-c2cccc(C(C)=O)c2)c1=O)CCN(C(C)=O)C3 ZINC000006805065 557722335 /nfs/dbraw/zinc/72/23/35/557722335.db2.gz XKXYRPCLAGLOGE-UHFFFAOYSA-N 0 0 411.483 2.341 50 0 HEAARN CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000002686398 557740145 /nfs/dbraw/zinc/74/01/45/557740145.db2.gz CUCRBGYCHJKIFM-UHFFFAOYSA-N 0 0 411.505 2.134 50 0 HEAARN CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1 ZINC000002720212 557746966 /nfs/dbraw/zinc/74/69/66/557746966.db2.gz USYGPYFTCUUFFE-AWEZNQCLSA-N 0 0 408.480 2.422 50 0 HEAARN C[C@H]1C[C@H](C)CN(C(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1 ZINC000003007667 557781157 /nfs/dbraw/zinc/78/11/57/557781157.db2.gz DZCXRGVFBIBIQM-IRXDYDNUSA-N 0 0 411.502 2.187 50 0 HEAARN CCOC(=O)N1CCN([C@@H](c2ccncc2)c2c(O)cc(C)n(CC)c2=O)CC1 ZINC000022697508 557784282 /nfs/dbraw/zinc/78/42/82/557784282.db2.gz ZUCQRRMRMWHFQA-IBGZPJMESA-N 0 0 400.479 2.141 50 0 HEAARN CNS(=O)(=O)c1ccc2nc(NC(=O)c3cc(OC)cc(OC)c3)sc2c1 ZINC000008738010 557803244 /nfs/dbraw/zinc/80/32/44/557803244.db2.gz IXDSGCPHTSKJKN-UHFFFAOYSA-N 0 0 407.473 2.474 50 0 HEAARN COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCOCC2)cc1OC ZINC000022767247 557815000 /nfs/dbraw/zinc/81/50/00/557815000.db2.gz ULIOVCVQOBVODI-MRXNPFEDSA-N 0 0 412.533 2.117 50 0 HEAARN CC(=O)NC1=NN(C(C)=O)[C@]2(S1)c1cc(C)ccc1N(Cc1cccnc1)C2=O ZINC000008990531 557817556 /nfs/dbraw/zinc/81/75/56/557817556.db2.gz KBBQXIXGPNYRBE-FQEVSTJZSA-N 0 0 409.471 2.092 50 0 HEAARN Cc1cc(NC(=O)CCN2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)no1 ZINC000022824912 557833696 /nfs/dbraw/zinc/83/36/96/557833696.db2.gz ZSUPYOJWKDFHLU-UHFFFAOYSA-N 0 0 410.478 2.488 50 0 HEAARN CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(C(=O)c3ccc(C)cc3)C2)n1 ZINC000009593126 557846396 /nfs/dbraw/zinc/84/63/96/557846396.db2.gz JPKOKYSVHMXBKC-UHFFFAOYSA-N 0 0 400.504 2.477 50 0 HEAARN Cc1cccc(OCC(=O)N2CCNC(=O)[C@H]2CC(=O)OCc2ccccc2)c1C ZINC000009814417 557850007 /nfs/dbraw/zinc/85/00/07/557850007.db2.gz XEWNSTMDHLZJKC-LJQANCHMSA-N 0 0 410.470 2.143 50 0 HEAARN CCOC(=O)c1ccc(N2C(=O)C=C(NCCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000009850043 557850284 /nfs/dbraw/zinc/85/02/84/557850284.db2.gz OSRZBRPKZJTZDD-UHFFFAOYSA-N 0 0 424.453 2.470 50 0 HEAARN CCOc1ccc(N2C(=O)CN(Cc3ccccc3C)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000097742290 557861914 /nfs/dbraw/zinc/86/19/14/557861914.db2.gz JIDKVRSHOGSHHE-LEWJYISDSA-N 0 0 414.527 2.408 50 0 HEAARN COc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccncc2)CSC3)cc1 ZINC000004331017 558262842 /nfs/dbraw/zinc/26/28/42/558262842.db2.gz YERSVPXFPSCQAP-UHFFFAOYSA-N 0 0 409.471 2.278 50 0 HEAARN COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 ZINC000011527051 558264028 /nfs/dbraw/zinc/26/40/28/558264028.db2.gz JGYKFERIGPRFPM-UHFFFAOYSA-N 0 0 415.427 2.440 50 0 HEAARN COC(=O)CCCC(=O)N1CCC[C@@H](CNC(=O)c2cc(OC)cc(OC)c2)C1 ZINC000011661168 558265007 /nfs/dbraw/zinc/26/50/07/558265007.db2.gz JYQCTJPWTKMOPQ-HNNXBMFYSA-N 0 0 406.479 2.016 50 0 HEAARN CN(Cc1ccccn1)c1ccc(C(=O)N2CCCN(c3ncccn3)CC2)cn1 ZINC000019745769 558266103 /nfs/dbraw/zinc/26/61/03/558266103.db2.gz PWLCSKOFRRFDRF-UHFFFAOYSA-N 0 0 403.490 2.256 50 0 HEAARN COCCS(=O)(=O)c1ncc(CN2CCCC[C@@H]2CCO)n1Cc1ccccc1 ZINC000011663502 558267378 /nfs/dbraw/zinc/26/73/78/558267378.db2.gz HMDQVCIIJDPKRE-LJQANCHMSA-N 0 0 421.563 2.088 50 0 HEAARN O=C(COc1ccc(N2CCCC2)nn1)N1CCN(c2nc3ccccc3s2)CC1 ZINC000011783185 558275054 /nfs/dbraw/zinc/27/50/54/558275054.db2.gz SDDLJBMIDUTWSW-UHFFFAOYSA-N 0 0 424.530 2.414 50 0 HEAARN COc1cccc(OC)c1C(=O)NCCc1nnc(SCc2ccccn2)n1C ZINC000011788684 558276918 /nfs/dbraw/zinc/27/69/18/558276918.db2.gz MWDJFQVFWISMIG-UHFFFAOYSA-N 0 0 413.503 2.492 50 0 HEAARN O=C(c1cccnc1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000019771448 558280042 /nfs/dbraw/zinc/28/00/42/558280042.db2.gz YDDUOIZDLYCZTN-HXUWFJFHSA-N 0 0 408.502 2.233 50 0 HEAARN O=C(NCCN1CCOCC1)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F ZINC000019791040 558282529 /nfs/dbraw/zinc/28/25/29/558282529.db2.gz HYYWPNYRZZIPTF-DZGCQCFKSA-N 0 0 413.400 2.198 50 0 HEAARN COCCn1c(CN2CCC[C@@H](CO)C2)cnc1S(=O)(=O)C1CCCCCC1 ZINC000011819428 558282758 /nfs/dbraw/zinc/28/27/58/558282758.db2.gz AYKXDSNNIKSFAY-QGZVFWFLSA-N 0 0 413.584 2.230 50 0 HEAARN COC(=O)c1ccccc1S(=O)(=O)N1CCC(CO)(C[C@H]2CCCCO2)CC1 ZINC000011842384 558287617 /nfs/dbraw/zinc/28/76/17/558287617.db2.gz VALRGEUDRIMIAN-MRXNPFEDSA-N 0 0 411.520 2.196 50 0 HEAARN O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCCCN1CCOCC1 ZINC000019836974 558293047 /nfs/dbraw/zinc/29/30/47/558293047.db2.gz WQKYFQSWYHBKDO-OAQYLSRUSA-N 0 0 407.942 2.150 50 0 HEAARN COC(=O)[C@@H]1CCCCN1C(=O)c1ccc(OC2CCN(C(C)=O)CC2)c(OC)c1 ZINC000011878999 558293280 /nfs/dbraw/zinc/29/32/80/558293280.db2.gz HDCSWCQFFVYNDS-SFHVURJKSA-N 0 0 418.490 2.253 50 0 HEAARN CC[C@@H](O)C1CCN(C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(CC)C2=O)CC1 ZINC000011882106 558295599 /nfs/dbraw/zinc/29/55/99/558295599.db2.gz ORYZTWNYCQKKRI-XXBNENTESA-N 0 0 400.519 2.411 50 0 HEAARN CCn1c(CN2CCOCC2)nnc1SCC(=O)NC1C2CC3CC(C2)CC1C3 ZINC000019851940 558295961 /nfs/dbraw/zinc/29/59/61/558295961.db2.gz OFXZKIFDGSKHEA-UHFFFAOYSA-N 0 0 419.595 2.163 50 0 HEAARN Cc1nc2cc(OCc3cc(C(=O)N4CCCN(C=O)CC4)no3)ccc2s1 ZINC000011932810 558297716 /nfs/dbraw/zinc/29/77/16/558297716.db2.gz PDNGNQDCVNPXSA-UHFFFAOYSA-N 0 0 400.460 2.476 50 0 HEAARN CC1CCN(C(=O)C2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)CC1 ZINC000019874587 558299913 /nfs/dbraw/zinc/29/99/13/558299913.db2.gz RXGXCHIHTMDLJS-IBGZPJMESA-N 0 0 401.482 2.428 50 0 HEAARN CN(Cc1nc2cc(Cl)ccc2[nH]1)C(=O)Cn1nnnc1CN1CCCCCC1 ZINC000011935921 558300051 /nfs/dbraw/zinc/30/00/51/558300051.db2.gz JVOZAENWUDCKLX-UHFFFAOYSA-N 0 0 416.917 2.237 50 0 HEAARN COc1cc(OC)c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC ZINC000019877544 558300311 /nfs/dbraw/zinc/30/03/11/558300311.db2.gz BVOSNIWZJKOSSH-UHFFFAOYSA-N 0 0 414.458 2.399 50 0 HEAARN COc1ccc([C@@H]([C@@H](C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1 ZINC000019879790 558300451 /nfs/dbraw/zinc/30/04/51/558300451.db2.gz APERADPRRICLFL-SFTDATJTSA-N 0 0 400.475 2.245 50 0 HEAARN CN1C(=O)C[C@@](CC(=O)N2CCC[C@H]2CO)(c2ccc(-c3ccccc3)cc2)C1=O ZINC000011973860 558305411 /nfs/dbraw/zinc/30/54/11/558305411.db2.gz NVYNDBDPDWLALZ-GBXCKJPGSA-N 0 0 406.482 2.354 50 0 HEAARN Cn1cc([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)c2ccccc21 ZINC000019920746 558307059 /nfs/dbraw/zinc/30/70/59/558307059.db2.gz UBMPIPDYEUVCBI-HSZRJFAPSA-N 0 0 402.498 2.498 50 0 HEAARN Cc1cccc(N2C(=O)C=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000019920815 558307183 /nfs/dbraw/zinc/30/71/83/558307183.db2.gz BOIGNQRWYHJEAV-UHFFFAOYSA-N 0 0 405.454 2.299 50 0 HEAARN COCCCC1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(F)c2)CC1 ZINC000012020403 558309386 /nfs/dbraw/zinc/30/93/86/558309386.db2.gz CTROHTYZAMXLTH-HXUWFJFHSA-N 0 0 405.514 2.181 50 0 HEAARN COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCN(C)C4)cc1 ZINC000019939824 558313736 /nfs/dbraw/zinc/31/37/36/558313736.db2.gz YZVYYZUEYZGQOE-UHFFFAOYSA-N 0 0 416.528 2.021 50 0 HEAARN O=S(=O)(NCCc1csc(-c2ccccn2)n1)c1ccc2c(c1)OCCO2 ZINC000019942388 558313954 /nfs/dbraw/zinc/31/39/54/558313954.db2.gz FRDUEQIGONQUTN-UHFFFAOYSA-N 0 0 403.485 2.497 50 0 HEAARN CC(C)Cn1c(CN2CCOCC2)nnc1SCC(=O)N1CCc2ccccc21 ZINC000019991406 558317404 /nfs/dbraw/zinc/31/74/04/558317404.db2.gz OAFGAAORSIYGOV-UHFFFAOYSA-N 0 0 415.563 2.448 50 0 HEAARN COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1C[C@H](C)O[C@@H](C)C1 ZINC000020057876 558328914 /nfs/dbraw/zinc/32/89/14/558328914.db2.gz KLZNSUPOTOFKTI-RYUDHWBXSA-N 0 0 405.451 2.019 50 0 HEAARN CCN(CCO)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000012130514 558332495 /nfs/dbraw/zinc/33/24/95/558332495.db2.gz NQPKIUTWWMWRIV-UHFFFAOYSA-N 0 0 421.457 2.390 50 0 HEAARN COc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCCCC1 ZINC000064580437 558334582 /nfs/dbraw/zinc/33/45/82/558334582.db2.gz MNMBMXXQMYVQMD-UHFFFAOYSA-N 0 0 403.504 2.499 50 0 HEAARN CCN(C[C@H]1CCCO1)C(=O)Cn1cc(NC(=O)CCc2ccccc2OC)cn1 ZINC000012165205 558342579 /nfs/dbraw/zinc/34/25/79/558342579.db2.gz GQMNZYGRHCWWIU-LJQANCHMSA-N 0 0 414.506 2.491 50 0 HEAARN COCCn1c(CN2CCN(C)[C@@H](C)C2)cnc1S(=O)(=O)CC1CCCCC1 ZINC000020231883 558350101 /nfs/dbraw/zinc/35/01/01/558350101.db2.gz VOFWLWXDCFMKAD-KRWDZBQOSA-N 0 0 412.600 2.019 50 0 HEAARN COC(=O)c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)cc1 ZINC000020234759 558350375 /nfs/dbraw/zinc/35/03/75/558350375.db2.gz QXYVZLIUQDVHKP-SFHVURJKSA-N 0 0 400.475 2.044 50 0 HEAARN O=C(NCc1ccon1)c1coc(CN2CCN(C/C=C/c3ccccc3)CC2)n1 ZINC000020256301 558352249 /nfs/dbraw/zinc/35/22/49/558352249.db2.gz QAZKESMTMAHPNH-QPJJXVBHSA-N 0 0 407.474 2.424 50 0 HEAARN COc1ccc(C[C@]2(CCC(=O)NCC3(O)CCCCC3)CCC(=O)N2)cc1OC ZINC000012218103 558354624 /nfs/dbraw/zinc/35/46/24/558354624.db2.gz DVTVLHHHISGJIR-QFIPXVFZSA-N 0 0 418.534 2.487 50 0 HEAARN COc1ccccc1CN1C[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)CCC1=O ZINC000020351846 558356687 /nfs/dbraw/zinc/35/66/87/558356687.db2.gz HOFDOIQVELYSNA-HXUWFJFHSA-N 0 0 422.529 2.173 50 0 HEAARN O[C@@H](COc1ccc(F)cc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000020405925 558360082 /nfs/dbraw/zinc/36/00/82/558360082.db2.gz YOJDDGIHBGIRMG-CQSZACIVSA-N 0 0 400.376 2.196 50 0 HEAARN Cc1cccc(OCC(=O)NCCNC(=O)c2nc(-c3cccs3)no2)c1C ZINC000020417975 558361338 /nfs/dbraw/zinc/36/13/38/558361338.db2.gz GIVTVJZSISQXGE-UHFFFAOYSA-N 0 0 400.460 2.340 50 0 HEAARN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1-n1cnnn1 ZINC000020426751 558362485 /nfs/dbraw/zinc/36/24/85/558362485.db2.gz BZXHCKPXYHNDQZ-KRWDZBQOSA-N 0 0 424.848 2.311 50 0 HEAARN Cc1oc2cc(OCC(=O)N3CCN(CCO)CC3)ccc2c(=O)c1-c1ccccc1 ZINC000020663586 558398052 /nfs/dbraw/zinc/39/80/52/558398052.db2.gz LBIIEHQJKZJGRG-UHFFFAOYSA-N 0 0 422.481 2.284 50 0 biogenic HEAARN COc1cc(-c2nc(C)c(C(=O)N[C@@H]3C=CS(=O)(=O)C3)s2)cc(OC)c1OC ZINC000012409836 558400277 /nfs/dbraw/zinc/40/02/77/558400277.db2.gz SYFBXILBDISVHX-GFCCVEGCSA-N 0 0 424.500 2.185 50 0 HEAARN COc1ccc(CCNC(=O)c2cc(Br)ccc2-n2cnnn2)cc1 ZINC000012409744 558400297 /nfs/dbraw/zinc/40/02/97/558400297.db2.gz NNSORTJQCLVPIU-UHFFFAOYSA-N 0 0 402.252 2.406 50 0 HEAARN CCOC(=O)Cn1cc2c(c1-c1cccc(Br)c1)c(=O)n(C)c(=O)n2C ZINC000012413521 558401674 /nfs/dbraw/zinc/40/16/74/558401674.db2.gz CJHMDGDJMFCNMM-UHFFFAOYSA-N 0 0 420.263 2.031 50 0 HEAARN Cc1nnc2ccc(N3CCC(C(=O)N4CCN(c5ccc(F)cc5)CC4)CC3)nn12 ZINC000020725532 558404606 /nfs/dbraw/zinc/40/46/06/558404606.db2.gz JIIOBFIORQEHRU-UHFFFAOYSA-N 0 0 423.496 2.137 50 0 HEAARN CCc1nc(C)ccc1OCC(=O)N1CCC[C@H](CCC(=O)N2CCOCC2)C1 ZINC000012431740 558406119 /nfs/dbraw/zinc/40/61/19/558406119.db2.gz GNPKJMSAPWPGIX-GOSISDBHSA-N 0 0 403.523 2.209 50 0 HEAARN COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3cccc4[nH]ccc43)CC2=O)c1 ZINC000020730181 558406122 /nfs/dbraw/zinc/40/61/22/558406122.db2.gz GJOYIZSNBJYUEH-OAHLLOKOSA-N 0 0 420.469 2.076 50 0 HEAARN O=C(CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)NCCc1c[nH]c2ccccc12 ZINC000020730338 558406342 /nfs/dbraw/zinc/40/63/42/558406342.db2.gz IQLKKMKQAICUAN-GOSISDBHSA-N 0 0 418.497 2.386 50 0 HEAARN O=C(NCCc1cn2cccnc2n1)[C@@H]1CCC(=O)N(CCCc2ccccc2)C1 ZINC000012433799 558407630 /nfs/dbraw/zinc/40/76/30/558407630.db2.gz IUGGLFRHDFECCG-LJQANCHMSA-N 0 0 405.502 2.259 50 0 HEAARN COc1ccccc1N1C[C@@H](C(=O)NCCNC(=O)c2cccc3[nH]ccc32)CC1=O ZINC000020745863 558410753 /nfs/dbraw/zinc/41/07/53/558410753.db2.gz OIZPKTANPRSVDH-HNNXBMFYSA-N 0 0 420.469 2.076 50 0 HEAARN O=C(Cn1cc(NC(=O)c2ccco2)cn1)N(Cc1ccccn1)C[C@H]1CCCO1 ZINC000020779963 558412566 /nfs/dbraw/zinc/41/25/66/558412566.db2.gz OWMVFLBUXQHAPC-GOSISDBHSA-N 0 0 409.446 2.331 50 0 HEAARN Cc1ccc(C(=O)[C@H](C)OC(=O)CNC2=NS(=O)(=O)c3ccccc32)cc1C ZINC000020883754 558420061 /nfs/dbraw/zinc/42/00/61/558420061.db2.gz YGYOCZSFPGVLLF-AWEZNQCLSA-N 0 0 400.456 2.157 50 0 HEAARN O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000020898444 558420420 /nfs/dbraw/zinc/42/04/20/558420420.db2.gz IAOPQVIGLVOKEI-UHFFFAOYSA-N 0 0 416.499 2.274 50 0 HEAARN CCCc1cc(C(=O)N2CCC(n3nccc3NC(=O)[C@@H]3CCOC3)CC2)n(C)n1 ZINC000012480352 558423511 /nfs/dbraw/zinc/42/35/11/558423511.db2.gz LKDVHEYUUDCMRS-OAHLLOKOSA-N 0 0 414.510 2.021 50 0 HEAARN COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3cccc(C)c3)c(=O)n2C)cc1 ZINC000012531514 558425777 /nfs/dbraw/zinc/42/57/77/558425777.db2.gz WMVNTJXRWGCJMR-UHFFFAOYSA-N 0 0 417.469 2.414 50 0 HEAARN CC(C)(C)OC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1 ZINC000010718447 558425828 /nfs/dbraw/zinc/42/58/28/558425828.db2.gz XFKNCTPRYUXYLK-NRFANRHFSA-N 0 0 400.431 2.013 50 0 HEAARN CCOc1ccccc1-c1nc2c([nH]c(=O)n2-c2ccccc2OC)c(C(N)=O)n1 ZINC000004338387 558426004 /nfs/dbraw/zinc/42/60/04/558426004.db2.gz GUSHBFJJOXPHGD-UHFFFAOYSA-N 0 0 405.414 2.282 50 0 HEAARN O=C(NCc1ccc(N2CCOCC2)nc1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000021122441 558431392 /nfs/dbraw/zinc/43/13/92/558431392.db2.gz SDPCIWNXIUZWRN-IBGZPJMESA-N 0 0 423.517 2.479 50 0 HEAARN COc1cccc(NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2ccc(C)cc2)c1 ZINC000021140348 558432209 /nfs/dbraw/zinc/43/22/09/558432209.db2.gz JJQYIGJQJAABMQ-HNNXBMFYSA-N 0 0 420.487 2.242 50 0 HEAARN COc1ccc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3cccnc32)cc1 ZINC000021158010 558432709 /nfs/dbraw/zinc/43/27/09/558432709.db2.gz MXBBVHOAWPZMMQ-UHFFFAOYSA-N 0 0 422.466 2.315 50 0 HEAARN CC(=O)c1cc2c(cc1NC(=O)c1cccc(N3CCCS3(=O)=O)c1)OCO2 ZINC000021305544 558435363 /nfs/dbraw/zinc/43/53/63/558435363.db2.gz YSUJIHJSOKWABS-UHFFFAOYSA-N 0 0 402.428 2.410 50 0 HEAARN CN(C)S(=O)(=O)c1ccccc1CNC(=O)CN1c2cccc3cccc(c23)C1=O ZINC000021348147 558436961 /nfs/dbraw/zinc/43/69/61/558436961.db2.gz VSFVQQGVOGRUAT-UHFFFAOYSA-N 0 0 423.494 2.367 50 0 HEAARN O=C(CCn1cncn1)N1CCC[C@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 ZINC000012595099 558437504 /nfs/dbraw/zinc/43/75/04/558437504.db2.gz DQJFJRSZELKFQQ-MRXNPFEDSA-N 0 0 415.925 2.408 50 0 HEAARN O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000012628025 558440497 /nfs/dbraw/zinc/44/04/97/558440497.db2.gz LDGRGPACJIRPLN-UHFFFAOYSA-N 0 0 414.462 2.158 50 0 HEAARN Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccc(N4CCOCC4)nc3)n2)cc1 ZINC000021591522 558442467 /nfs/dbraw/zinc/44/24/67/558442467.db2.gz GAAHILIDPXSTDJ-UHFFFAOYSA-N 0 0 421.461 2.094 50 0 HEAARN C[C@@H]1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)C[C@H](C)O1 ZINC000012634408 558442547 /nfs/dbraw/zinc/44/25/47/558442547.db2.gz MBPPXYXEWBEFMV-OKILXGFUSA-N 0 0 415.943 2.172 50 0 HEAARN Cc1cccc(N2CCN(C(=O)c3cnc(N4CCN(C)CC4)nc3C)CC2)c1C ZINC000021637971 558444016 /nfs/dbraw/zinc/44/40/16/558444016.db2.gz INXNYVRATXUHTH-UHFFFAOYSA-N 0 0 408.550 2.116 50 0 HEAARN C[C@H](OC(=O)c1ccc(NC(=O)C2CC2)s1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000021725306 558446961 /nfs/dbraw/zinc/44/69/61/558446961.db2.gz VEYPGPYLPKECTF-JTQLQIEISA-N 0 0 401.444 2.380 50 0 HEAARN CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N[C@H](C)c2ccccc2)c1 ZINC000021869003 558452961 /nfs/dbraw/zinc/45/29/61/558452961.db2.gz VFFWJFSOVRNMOG-CABCVRRESA-N 0 0 404.488 2.408 50 0 HEAARN Cc1ccc2c(c1)N=C(CCC(=O)NCc1ccc3c(c1)OCO3)NS2(=O)=O ZINC000021880510 558453760 /nfs/dbraw/zinc/45/37/60/558453760.db2.gz LIHSHUCQKUFDHS-UHFFFAOYSA-N 0 0 401.444 2.142 50 0 HEAARN CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCOCC3)nc2)c1 ZINC000022232151 558469777 /nfs/dbraw/zinc/46/97/77/558469777.db2.gz VOLZBZNQVLADAH-UHFFFAOYSA-N 0 0 418.519 2.247 50 0 HEAARN O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)Nc1ccc(Cl)c(Cl)c1 ZINC000012799076 558470850 /nfs/dbraw/zinc/47/08/50/558470850.db2.gz SLSKEPSDPGXTKG-NFAWXSAZSA-N 0 0 420.318 2.339 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000012805269 558473211 /nfs/dbraw/zinc/47/32/11/558473211.db2.gz YIKRZSFYICRVCP-UHFFFAOYSA-N 0 0 415.515 2.086 50 0 HEAARN O=C(N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(C(=O)c2ccco2)CC1 ZINC000004374282 558474818 /nfs/dbraw/zinc/47/48/18/558474818.db2.gz QFFRQNZBPQPFPI-HNNXBMFYSA-N 0 0 416.865 2.206 50 0 HEAARN C[C@@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)C1 ZINC000004385788 558483061 /nfs/dbraw/zinc/48/30/61/558483061.db2.gz VBMHMEBXXOOSFN-CQSZACIVSA-N 0 0 415.925 2.367 50 0 HEAARN CCOC(=O)c1sc(NC(=O)C[C@H]2CCS(=O)(=O)C2)c(C(=O)OCC)c1C ZINC000004392462 558485039 /nfs/dbraw/zinc/48/50/39/558485039.db2.gz APWHOIGSSHBLSC-LLVKDONJSA-N 0 0 417.505 2.173 50 0 HEAARN Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccccc2C)c(=O)n3C)n1C[C@H]1CCCO1 ZINC000004386524 558487487 /nfs/dbraw/zinc/48/74/87/558487487.db2.gz JBBDCUNUOWYWOR-GOSISDBHSA-N 0 0 421.501 2.302 50 0 HEAARN O=C(NCCNC(=O)c1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)c(Cl)c1 ZINC000022470352 558491322 /nfs/dbraw/zinc/49/13/22/558491322.db2.gz LKKGHUXNKHODCK-UHFFFAOYSA-N 0 0 405.241 2.390 50 0 HEAARN Cc1nn(C)c(Cl)c1C(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1 ZINC000022474782 558491790 /nfs/dbraw/zinc/49/17/90/558491790.db2.gz YSMNRLBHZMQWFV-HNNXBMFYSA-N 0 0 410.305 2.020 50 0 HEAARN Cc1cc(=O)c(C(=O)NCC(C)(C)N2CCOCC2)nn1-c1ccc(Cl)cc1 ZINC000012983254 558494347 /nfs/dbraw/zinc/49/43/47/558494347.db2.gz IETZZEVDFLBUDM-UHFFFAOYSA-N 0 0 404.898 2.035 50 0 HEAARN COc1ccc(C(=O)O[C@H](C)C(=O)NC2CC2)cc1S(=O)(=O)N1CCCCCC1 ZINC000012984321 558494846 /nfs/dbraw/zinc/49/48/46/558494846.db2.gz XWXOWLKGADGPLP-CQSZACIVSA-N 0 0 424.519 2.084 50 0 HEAARN CSc1nc(C)c(CCC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c(C)n1 ZINC000012996926 558498805 /nfs/dbraw/zinc/49/88/05/558498805.db2.gz XFTLFPPKDDNVQY-NSHDSACASA-N 0 0 408.549 2.273 50 0 HEAARN Cc1ccc(CN2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 ZINC000022556149 558499233 /nfs/dbraw/zinc/49/92/33/558499233.db2.gz SRISIKOMUSDUSA-MAUKXSAKSA-N 0 0 423.469 2.013 50 0 HEAARN O=C(CN1CCN(C(=O)c2cncc(Br)c2)CC1)Nc1cccc(F)c1 ZINC000013001682 558500625 /nfs/dbraw/zinc/50/06/25/558500625.db2.gz HFIDFRZLTGCAEH-UHFFFAOYSA-N 0 0 421.270 2.380 50 0 HEAARN Cc1cc(=O)oc2cc(OCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)ccc12 ZINC000013039642 558506310 /nfs/dbraw/zinc/50/63/10/558506310.db2.gz HHMHIDMZQRTDQV-HNNXBMFYSA-N 0 0 407.488 2.152 50 0 biogenic HEAARN Cc1cc(C(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)c2ccccc2n1 ZINC000013040553 558506933 /nfs/dbraw/zinc/50/69/33/558506933.db2.gz PHWXVTZFRKJTFY-INIZCTEOSA-N 0 0 418.515 2.372 50 0 HEAARN COc1ccccc1[C@H](C)NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022779125 558509815 /nfs/dbraw/zinc/50/98/15/558509815.db2.gz SMZVHDDBFPNRCZ-KRWDZBQOSA-N 0 0 411.502 2.419 50 0 HEAARN CC(C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NCC(F)(F)F)CC2)cc1 ZINC000013063509 558510492 /nfs/dbraw/zinc/51/04/92/558510492.db2.gz PMOVGRCSQCGAQV-CQSZACIVSA-N 0 0 421.485 2.183 50 0 HEAARN C[C@H](C(=O)N1C[C@H](C)C[C@H](C)C1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000022784167 558510576 /nfs/dbraw/zinc/51/05/76/558510576.db2.gz RFZGAVDCFVHSAJ-FGTMMUONSA-N 0 0 404.530 2.275 50 0 HEAARN CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000022799291 558512544 /nfs/dbraw/zinc/51/25/44/558512544.db2.gz KJZDNMGXNKUAOT-HSZRJFAPSA-N 0 0 421.541 2.056 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H](C)N1C(=O)N1CCOCC1 ZINC000013119410 558516839 /nfs/dbraw/zinc/51/68/39/558516839.db2.gz FDCOEQFPYAKICG-CHWSQXEVSA-N 0 0 421.441 2.198 50 0 HEAARN COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)CC(=O)N3)cc1OC 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416.507 2.411 50 0 HEAARN Cc1cc(C)c(C(=O)COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)c1 ZINC000023066781 558532773 /nfs/dbraw/zinc/53/27/73/558532773.db2.gz FYOYPHQZZXYATE-UHFFFAOYSA-N 0 0 401.440 2.182 50 0 HEAARN COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(C)CC1 ZINC000023095782 558534078 /nfs/dbraw/zinc/53/40/78/558534078.db2.gz ZZBCNTGCKYXPPL-UHFFFAOYSA-N 0 0 403.504 2.396 50 0 HEAARN CCS(=O)(=O)c1ncc(CN2CCN(C)[C@@H](C)C2)n1CCCc1ccccc1 ZINC000023130510 558537087 /nfs/dbraw/zinc/53/70/87/558537087.db2.gz XVSIIIMYDVWNRW-SFHVURJKSA-N 0 0 404.580 2.445 50 0 HEAARN C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(CN3CCCC3=O)c1)C2=O ZINC000023151816 558538987 /nfs/dbraw/zinc/53/89/87/558538987.db2.gz ZBOCUXNLYVQLNH-OYHNWAKOSA-N 0 0 412.490 2.248 50 0 HEAARN CC(C)CCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000013551824 558539200 /nfs/dbraw/zinc/53/92/00/558539200.db2.gz FYDYDQJLVBDGKR-UHFFFAOYSA-N 0 0 400.504 2.455 50 0 HEAARN O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCN(Cc2cccs2)CC1 ZINC000023200375 558542367 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HEAARN Cc1ccccc1CN1CCN(C(=O)CCN2C(=O)NC3(CCCCC3)C2=O)CC1 ZINC000023639026 558563977 /nfs/dbraw/zinc/56/39/77/558563977.db2.gz HINGMIRRSMXKRW-UHFFFAOYSA-N 0 0 412.534 2.284 50 0 HEAARN CCNC(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1 ZINC000023653812 558565489 /nfs/dbraw/zinc/56/54/89/558565489.db2.gz PSTDMMAYBCLEHI-UHFFFAOYSA-N 0 0 400.479 2.410 50 0 HEAARN COCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000013680426 558566322 /nfs/dbraw/zinc/56/63/22/558566322.db2.gz AFRKPTKFGAGSGJ-UHFFFAOYSA-N 0 0 409.335 2.298 50 0 HEAARN CC(=O)Nc1nc(COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)cs1 ZINC000023675441 558567258 /nfs/dbraw/zinc/56/72/58/558567258.db2.gz FLLQHGVIPPDPFT-WYRIXSBYSA-N 0 0 422.507 2.282 50 0 HEAARN Cc1cc(N2CCN(C(=O)c3ccccc3S(C)(=O)=O)CC2)nc(C(C)C)n1 ZINC000023700641 558568588 /nfs/dbraw/zinc/56/85/88/558568588.db2.gz CYVYMFVOCXHSDK-UHFFFAOYSA-N 0 0 402.520 2.274 50 0 HEAARN O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(I)cc1 ZINC000023718563 558570411 /nfs/dbraw/zinc/57/04/11/558570411.db2.gz SPHGISQSIYOONI-UHFFFAOYSA-N 0 0 422.270 2.447 50 0 HEAARN Cc1csc(NC(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)n1 ZINC000013687772 558570583 /nfs/dbraw/zinc/57/05/83/558570583.db2.gz VZXCTYPTHFMRQD-UHFFFAOYSA-N 0 0 411.487 2.108 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1 ZINC000013693378 558574626 /nfs/dbraw/zinc/57/46/26/558574626.db2.gz VPXGUCBLXCKVIQ-INIZCTEOSA-N 0 0 416.503 2.332 50 0 HEAARN COc1ccc([C@H](CNC(=O)C[C@@H]2OC(=O)c3ccccc32)N2CCOCC2)cc1 ZINC000023804941 558576442 /nfs/dbraw/zinc/57/64/42/558576442.db2.gz KLHREPANEIQWPG-SFTDATJTSA-N 0 0 410.470 2.487 50 0 HEAARN O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc2c(c1)OCCCO2 ZINC000023818749 558577082 /nfs/dbraw/zinc/57/70/82/558577082.db2.gz OZAUUSCPAOJUFC-JOCHJYFZSA-N 0 0 407.426 2.180 50 0 HEAARN CCN(C(=O)[C@@H](C)OC(=O)c1cc2ccc(F)cc2nc1C)[C@H]1CCS(=O)(=O)C1 ZINC000010927495 558577232 /nfs/dbraw/zinc/57/72/32/558577232.db2.gz VZJLBFZMCMBYDK-CJNGLKHVSA-N 0 0 422.478 2.263 50 0 HEAARN O=S(=O)(c1ccccc1F)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1 ZINC000023873425 558579337 /nfs/dbraw/zinc/57/93/37/558579337.db2.gz DDNLQXCVKGXNIU-UHFFFAOYSA-N 0 0 402.451 2.382 50 0 HEAARN O=C(NCCCN1CCN(c2ncccn2)CC1)c1cc(F)ccc1Br ZINC000023895297 558580637 /nfs/dbraw/zinc/58/06/37/558580637.db2.gz IFRPJXVVHXBNRF-UHFFFAOYSA-N 0 0 422.302 2.320 50 0 HEAARN CC(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 ZINC000023994374 558584031 /nfs/dbraw/zinc/58/40/31/558584031.db2.gz CJPQXCMKLTZLPT-FQEVSTJZSA-N 0 0 406.479 2.380 50 0 HEAARN O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2cccs2)CC1 ZINC000024013811 558584666 /nfs/dbraw/zinc/58/46/66/558584666.db2.gz QBFTYNOOYINOPC-UHFFFAOYSA-N 0 0 404.536 2.037 50 0 HEAARN COc1cccc(NC(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)c1 ZINC000013729790 558586088 /nfs/dbraw/zinc/58/60/88/558586088.db2.gz SDVZBXQGNMHGIK-UHFFFAOYSA-N 0 0 420.469 2.352 50 0 HEAARN CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1sccc1S(N)(=O)=O ZINC000010935221 558586432 /nfs/dbraw/zinc/58/64/32/558586432.db2.gz YYDKHALJUZEWHQ-UHFFFAOYSA-N 0 0 420.871 2.003 50 0 HEAARN CCOc1ccc(CC(=O)NCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 ZINC000013732793 558587265 /nfs/dbraw/zinc/58/72/65/558587265.db2.gz WCTGBWUKODRYEW-UHFFFAOYSA-N 0 0 403.442 2.366 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 ZINC000024183108 558591242 /nfs/dbraw/zinc/59/12/42/558591242.db2.gz JDVNQFQTBJUBPF-AAEUAGOBSA-N 0 0 421.441 2.113 50 0 HEAARN CCOc1cc2c(cc1CNC(=O)c1ccc(CN3C(=O)CNC3=O)cc1)O[C@@H](C)C2 ZINC000024319567 558594929 /nfs/dbraw/zinc/59/49/29/558594929.db2.gz HLZXIMIETZWHQJ-AWEZNQCLSA-N 0 0 423.469 2.391 50 0 HEAARN C[C@@H](C(=O)c1ccccc1)n1c2c(nc1N1CCC(C)CC1)n(C)c(=O)n(C)c2=O ZINC000013806005 558595041 /nfs/dbraw/zinc/59/50/41/558595041.db2.gz NCJBQWKHDYSKGZ-HNNXBMFYSA-N 0 0 409.490 2.114 50 0 HEAARN O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2F)C1 ZINC000024379477 558596625 /nfs/dbraw/zinc/59/66/25/558596625.db2.gz IMJSHLDWMVKNJA-LJQANCHMSA-N 0 0 411.477 2.327 50 0 HEAARN CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 ZINC000024612544 558604850 /nfs/dbraw/zinc/60/48/50/558604850.db2.gz AXZSKGSJAILSHP-UHFFFAOYSA-N 0 0 400.516 2.299 50 0 HEAARN O=C(NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 ZINC000024613296 558605177 /nfs/dbraw/zinc/60/51/77/558605177.db2.gz OJZCKKOKRFWZPZ-AWEZNQCLSA-N 0 0 418.918 2.316 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N(C)C[C@@H]2COc3ccccc3O2)c1 ZINC000024652782 558606120 /nfs/dbraw/zinc/60/61/20/558606120.db2.gz HQWICTPXQFMUDF-QGZVFWFLSA-N 0 0 418.515 2.270 50 0 HEAARN O=C(NCc1ccccc1Cn1cccn1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 ZINC000024664750 558606808 /nfs/dbraw/zinc/60/68/08/558606808.db2.gz VXHPMWMZRDRGFT-GOSISDBHSA-N 0 0 418.453 2.329 50 0 HEAARN CN(C)C(=O)CN1CCCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1 ZINC000024688799 558607588 /nfs/dbraw/zinc/60/75/88/558607588.db2.gz SRIOOCPAIRZILT-UHFFFAOYSA-N 0 0 401.532 2.138 50 0 HEAARN O=C(Cn1cccc(C(F)(F)F)c1=O)NCCNC(=O)c1ccc(Cl)cc1 ZINC000024833688 558615718 /nfs/dbraw/zinc/61/57/18/558615718.db2.gz CPVLELDYGKBWLX-UHFFFAOYSA-N 0 0 401.772 2.067 50 0 HEAARN Cn1c2c(c(=O)n(C)c1=O)n(Cc1ccccc1)c1nnc(-c3ccccc3Cl)n12 ZINC000010968586 558617907 /nfs/dbraw/zinc/61/79/07/558617907.db2.gz FBWNGHUBTZFEAW-UHFFFAOYSA-N 0 0 420.860 2.450 50 0 HEAARN Cn1c2nc(Cl)n(Cc3ccc(F)cc3Br)c2c(=O)n(C)c1=O ZINC000014078639 558618270 /nfs/dbraw/zinc/61/82/70/558618270.db2.gz MXIQJZLDYAVCOL-UHFFFAOYSA-N 0 0 401.623 2.037 50 0 HEAARN O=C(CCc1ccc(-c2ccccc2)o1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000014083347 558618362 /nfs/dbraw/zinc/61/83/62/558618362.db2.gz GPHMGTNZXACPGI-SFHVURJKSA-N 0 0 402.516 2.211 50 0 HEAARN Cc1ccc(-c2nnc3n(Cc4ccccc4C)c4c(n23)n(C)c(=O)n(C)c4=O)cc1 ZINC000010968638 558618452 /nfs/dbraw/zinc/61/84/52/558618452.db2.gz ZAHKQVTVGCRIHO-UHFFFAOYSA-N 0 0 414.469 2.414 50 0 HEAARN O=C([C@H]1CCCO1)N1CCN(C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1 ZINC000024947392 558621964 /nfs/dbraw/zinc/62/19/64/558621964.db2.gz VMBACPRUKBNBLK-WZONZLPQSA-N 0 0 407.514 2.479 50 0 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CN(C)S(=O)(=O)CCCSc1nc2ccccc2c(=O)n1Cc1ccco1 ZINC000058307432 558918433 /nfs/dbraw/zinc/91/84/33/558918433.db2.gz HVENRBSKEYCNNS-UHFFFAOYSA-N 0 0 407.517 2.411 50 0 HEAARN Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1 ZINC000058310599 558918849 /nfs/dbraw/zinc/91/88/49/558918849.db2.gz KQINRCWORMAUHS-AWEZNQCLSA-N 0 0 420.469 2.434 50 0 HEAARN CCc1ccc(CNC(=O)C2CCN(c3nc4cccnc4n(C)c3=O)CC2)cc1 ZINC000033259113 558926136 /nfs/dbraw/zinc/92/61/36/558926136.db2.gz WTFVZZLVLZYCCL-UHFFFAOYSA-N 0 0 405.502 2.424 50 0 HEAARN O=S(=O)(NCCNc1cc(N2CCCC2)ncn1)c1cccc(C(F)(F)F)c1 ZINC000072115387 558926467 /nfs/dbraw/zinc/92/64/67/558926467.db2.gz ZIOFZMSOMLJTGP-UHFFFAOYSA-N 0 0 415.441 2.486 50 0 HEAARN C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N[C@H](C(N)=O)c1cccc(Br)c1 ZINC000058750352 558929857 /nfs/dbraw/zinc/92/98/57/558929857.db2.gz JCLGMRLEWMVFLS-HNHYXYPQSA-N 0 0 405.248 2.320 50 0 HEAARN COC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)s1 ZINC000011181486 558930287 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ZINC000021874612 558961401 /nfs/dbraw/zinc/96/14/01/558961401.db2.gz BZBYZYFQNFYBTQ-QHCPKHFHSA-N 0 0 423.517 2.106 50 0 HEAARN COc1ccc(C(=O)NCCc2nnc3n2CCN(C/C=C/c2ccco2)CC3)cc1 ZINC000064120700 558962190 /nfs/dbraw/zinc/96/21/90/558962190.db2.gz HQAQRCXGMIEKPG-DUXPYHPUSA-N 0 0 421.501 2.424 50 0 HEAARN O=C(CCNC(=O)N1CCSc2ncccc21)NCc1ccc2c(c1)OCO2 ZINC000064816915 558966263 /nfs/dbraw/zinc/96/62/63/558966263.db2.gz IOHQDOWVGKCHIJ-UHFFFAOYSA-N 0 0 400.460 2.139 50 0 HEAARN O=C(Cn1cnc2c3ccccc3oc2c1=O)Nc1ccc(N2CCOCC2)nc1 ZINC000022995349 558971293 /nfs/dbraw/zinc/97/12/93/558971293.db2.gz FLPHGUZHGTWBKH-UHFFFAOYSA-N 0 0 405.414 2.013 50 0 HEAARN CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(=O)N2CCCCCC2)C1 ZINC000065362156 558972766 /nfs/dbraw/zinc/97/27/66/558972766.db2.gz KHQDGIINTHIIET-INIZCTEOSA-N 0 0 407.536 2.313 50 0 HEAARN CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(N)=O)c2)CC1 ZINC000065362552 558973438 /nfs/dbraw/zinc/97/34/38/558973438.db2.gz KUYHEQCYWQKBIH-UHFFFAOYSA-N 0 0 401.488 2.458 50 0 HEAARN COc1ccccc1N1CCN(C(=O)c2ccc(N(C)S(C)(=O)=O)c(C)c2)CC1 ZINC000065362959 558973905 /nfs/dbraw/zinc/97/39/05/558973905.db2.gz XONNHDUYUCSLKG-UHFFFAOYSA-N 0 0 417.531 2.362 50 0 HEAARN Cc1nccn1-c1cc(NCCNS(=O)(=O)c2ccccc2Cl)nc(C)n1 ZINC000065363165 558974151 /nfs/dbraw/zinc/97/41/51/558974151.db2.gz ZNXMJVQILFJZAL-UHFFFAOYSA-N 0 0 406.899 2.323 50 0 HEAARN Cc1ccc(F)cc1CNC(=O)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2 ZINC000334161570 558980395 /nfs/dbraw/zinc/98/03/95/558980395.db2.gz CFKKKJBUECWSRC-INIZCTEOSA-N 0 0 405.495 2.499 50 0 HEAARN COc1cc(OC)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(C)cc1 ZINC000096602001 558980962 /nfs/dbraw/zinc/98/09/62/558980962.db2.gz FNMHJKPQYQTRMN-UHFFFAOYSA-N 0 0 420.487 2.285 50 0 HEAARN Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N(C)[C@@H]3CCCC[C@H]3O)CC2)cc1 ZINC000072441283 558981774 /nfs/dbraw/zinc/98/17/74/558981774.db2.gz BHGVTYJBAUBRQW-WOJBJXKFSA-N 0 0 408.564 2.299 50 0 HEAARN CCNC(=O)N1CCC[C@H](c2cccc(C(=O)NCCCN3CCOCC3)c2)C1 ZINC000033264110 558983368 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/nfs/dbraw/zinc/23/85/50/559238550.db2.gz XAXPLFYRFZPSLT-LJAQVGFWSA-N 0 0 424.519 2.459 50 0 HEAARN CCN1CCC[C@@H]1CNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C ZINC000005058484 559238755 /nfs/dbraw/zinc/23/87/55/559238755.db2.gz YCRZMPWEZMVDCE-QGZVFWFLSA-N 0 0 419.547 2.474 50 0 HEAARN O=C(NCCc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc21 ZINC000005068200 559240339 /nfs/dbraw/zinc/24/03/39/559240339.db2.gz XWDKYNWGVAVZQB-INIZCTEOSA-N 0 0 416.528 2.203 50 0 HEAARN COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)COc1ccccc1OC ZINC000005076016 559241118 /nfs/dbraw/zinc/24/11/18/559241118.db2.gz NBYUJOYKJWANNI-UHFFFAOYSA-N 0 0 406.460 2.261 50 0 HEAARN CC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1 ZINC000011858098 559262672 /nfs/dbraw/zinc/26/26/72/559262672.db2.gz CZDHWGBFPLXZGT-UHFFFAOYSA-N 0 0 422.484 2.065 50 0 HEAARN CCc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1 ZINC000011858182 559262808 /nfs/dbraw/zinc/26/28/08/559262808.db2.gz QVNZJOHBWZRRQA-ZDUSSCGKSA-N 0 0 408.501 2.362 50 0 HEAARN CCc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1 ZINC000011858274 559262949 /nfs/dbraw/zinc/26/29/49/559262949.db2.gz XTGNYERABAHURM-UHFFFAOYSA-N 0 0 408.501 2.425 50 0 HEAARN CCN(Cc1ccccc1)S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1C ZINC000011904598 559266232 /nfs/dbraw/zinc/26/62/32/559266232.db2.gz ZTWWGLSLMRZWLL-UHFFFAOYSA-N 0 0 422.528 2.272 50 0 HEAARN Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N1CCc2ccccc21 ZINC000011904771 559266308 /nfs/dbraw/zinc/26/63/08/559266308.db2.gz CNUUYPINDDOBQW-UHFFFAOYSA-N 0 0 420.512 2.121 50 0 HEAARN Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N[C@H](C)c1ccccc1 ZINC000011905938 559266525 /nfs/dbraw/zinc/26/65/25/559266525.db2.gz UABPUAIMOYOJHH-CQSZACIVSA-N 0 0 408.501 2.101 50 0 HEAARN COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 ZINC000012005970 559270881 /nfs/dbraw/zinc/27/08/81/559270881.db2.gz FHNBDQJXAYGMAG-LBPRGKRZSA-N 0 0 402.428 2.038 50 0 HEAARN COC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1 ZINC000005183110 559290076 /nfs/dbraw/zinc/29/00/76/559290076.db2.gz AAXMHMOIDRUIPX-NSHDSACASA-N 0 0 412.471 2.403 50 0 HEAARN CCOC(=O)Cc1csc(NC(=O)c2cnc3sc4c(n3c2=O)CCC4)n1 ZINC000061719681 560536223 /nfs/dbraw/zinc/53/62/23/560536223.db2.gz HNGHMKBQQLFXAL-UHFFFAOYSA-N 0 0 404.473 2.059 50 0 HEAARN O=C(Nc1ccc2c(c1)OCCO2)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000005201775 560537468 /nfs/dbraw/zinc/53/74/68/560537468.db2.gz MGZUGJIRIBTRRT-CQSZACIVSA-N 0 0 411.414 2.156 50 0 HEAARN CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2OCC)cc1 ZINC000005212628 560542580 /nfs/dbraw/zinc/54/25/80/560542580.db2.gz CZTNIBFFMXBCEP-UHFFFAOYSA-N 0 0 400.431 2.396 50 0 HEAARN COc1ccc(OC)c(N2CCCn3c4c(nc32)n(C)c(=O)n(CC(C)C)c4=O)c1 ZINC000005252013 560551566 /nfs/dbraw/zinc/55/15/66/560551566.db2.gz JEGMTKXRWJHXQB-UHFFFAOYSA-N 0 0 413.478 2.112 50 0 HEAARN O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)Nc1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000206234654 560555066 /nfs/dbraw/zinc/55/50/66/560555066.db2.gz ZTZXMSCMURKUFN-KEYYUXOJSA-N 0 0 418.498 2.199 50 0 HEAARN COc1ccc(CNC(=O)CC[C@H]2NC(=O)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000206248646 560555118 /nfs/dbraw/zinc/55/51/18/560555118.db2.gz HJVZGTYBFFAETO-LJQANCHMSA-N 0 0 411.458 2.221 50 0 HEAARN CCOC(=O)CNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n1Cc1ccccc1 ZINC000005272322 560561093 /nfs/dbraw/zinc/56/10/93/560561093.db2.gz TVVBZFRPELAOHP-UHFFFAOYSA-N 0 0 418.453 2.299 50 0 HEAARN CCOC(=O)N1CCN(C(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)CC1 ZINC000005304240 560562951 /nfs/dbraw/zinc/56/29/51/560562951.db2.gz YOPGCGYOYGAKLZ-UHFFFAOYSA-N 0 0 420.469 2.359 50 0 HEAARN O=C(C1=C2C(O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCCN12)c1ccccc1 ZINC000005307710 560563630 /nfs/dbraw/zinc/56/36/30/560563630.db2.gz AAKGTZXZVGGWGH-OTNPHJDUSA-N 0 0 418.449 2.293 50 0 HEAARN CC(C)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 ZINC000005324110 560564864 /nfs/dbraw/zinc/56/48/64/560564864.db2.gz OZPYWKXYPQNFDK-FIKGOQFSSA-N 0 0 401.532 2.456 50 0 HEAARN COc1cccc(CCNC(=O)[C@H]2CCCN(c3ccc(-n4cccn4)nn3)C2)c1 ZINC000062022807 560567391 /nfs/dbraw/zinc/56/73/91/560567391.db2.gz WCOATWCWNGUZRB-SFHVURJKSA-N 0 0 406.490 2.246 50 0 HEAARN COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2 ZINC000005323355 560568778 /nfs/dbraw/zinc/56/87/78/560568778.db2.gz FVGTUNANEAHQAF-UHFFFAOYSA-N 0 0 405.501 2.480 50 0 HEAARN O=C(COC(=O)Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000005400035 560583339 /nfs/dbraw/zinc/58/33/39/560583339.db2.gz JBBXAAVBBADDLZ-UHFFFAOYSA-N 0 0 409.398 2.373 50 0 HEAARN O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc2c(c1)NC(=O)CS2 ZINC000005472960 560593357 /nfs/dbraw/zinc/59/33/57/560593357.db2.gz ZEVNGGKYVZTUSD-LJQANCHMSA-N 0 0 412.467 2.488 50 0 HEAARN O=C1OCC[C@@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 ZINC000003348175 560593867 /nfs/dbraw/zinc/59/38/67/560593867.db2.gz BPKIHOOWUMCZJV-AWEZNQCLSA-N 0 0 409.489 2.319 50 0 HEAARN COCCCNC(=O)Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCCS3 ZINC000005483776 560596685 /nfs/dbraw/zinc/59/66/85/560596685.db2.gz IAWNRVBCCWUAFN-UHFFFAOYSA-N 0 0 404.467 2.139 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccccc1F ZINC000005511572 560601167 /nfs/dbraw/zinc/60/11/67/560601167.db2.gz ZSHGXBDRSQHEBT-UHFFFAOYSA-N 0 0 422.478 2.427 50 0 HEAARN O=C(NCC[C@@H](CCO)c1ccccc1)C(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000206630157 560605582 /nfs/dbraw/zinc/60/55/82/560605582.db2.gz QYKVGRBIRLAPRP-SFHVURJKSA-N 0 0 409.486 2.424 50 0 HEAARN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)c(C)c3)c2)CC1 ZINC000005558664 560614905 /nfs/dbraw/zinc/61/49/05/560614905.db2.gz DNMKEPLXLAESSQ-UHFFFAOYSA-N 0 0 415.515 2.409 50 0 HEAARN CNC(=O)NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCCOC(C)C ZINC000005568610 560616368 /nfs/dbraw/zinc/61/63/68/560616368.db2.gz SSHGAOBNSIPPOS-CYBMUJFWSA-N 0 0 406.508 2.148 50 0 HEAARN CCCCN1C(=O)C(=O)N(CC(=O)N[C@H](C)c2ccc(Br)cc2)C1=O ZINC000005568696 560616474 /nfs/dbraw/zinc/61/64/74/560616474.db2.gz JOEBABOFGJAODX-LLVKDONJSA-N 0 0 410.268 2.217 50 0 HEAARN O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(F)c(F)c1 ZINC000004903860 560617506 /nfs/dbraw/zinc/61/75/06/560617506.db2.gz SBSBFRNDSYJKGA-UHFFFAOYSA-N 0 0 411.430 2.036 50 0 HEAARN Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000005537261 560626990 /nfs/dbraw/zinc/62/69/90/560626990.db2.gz ASWIWLQCCSFOCT-UHFFFAOYSA-N 0 0 415.427 2.093 50 0 HEAARN CCOC(=O)[C@@H]1CCCN1S(=O)(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000062580274 560631456 /nfs/dbraw/zinc/63/14/56/560631456.db2.gz HXSVRZGXDVNEDE-SJORKVTESA-N 0 0 424.519 2.257 50 0 HEAARN CCN(C(=O)COC(=O)Cc1coc2cc(C)c(C)cc12)[C@H]1CCS(=O)(=O)C1 ZINC000005628103 560634675 /nfs/dbraw/zinc/63/46/75/560634675.db2.gz ZQBPXUWOFJAMDZ-INIZCTEOSA-N 0 0 407.488 2.171 50 0 HEAARN O=C1C(=O)N(C2CCCC2)C(=O)N1Cc1cc2c(cc1Br)OCCO2 ZINC000005628599 560634701 /nfs/dbraw/zinc/63/47/01/560634701.db2.gz HUGDOAIFPAGORZ-UHFFFAOYSA-N 0 0 409.236 2.454 50 0 HEAARN O=C(COc1ccc2c(c1)CCC2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000005633167 560635075 /nfs/dbraw/zinc/63/50/75/560635075.db2.gz DROFPZZSKXRXSR-UHFFFAOYSA-N 0 0 416.499 2.214 50 0 HEAARN CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O ZINC000008502406 560637419 /nfs/dbraw/zinc/63/74/19/560637419.db2.gz XUIQLKNUFSGRQW-UZUQRXQVSA-N 0 0 423.469 2.142 50 0 HEAARN COc1ccc(-c2coc3cc(OCC(=O)N[C@@H](C)CO)ccc3c2=O)cc1OC ZINC000008765229 560638445 /nfs/dbraw/zinc/63/84/45/560638445.db2.gz WCNIDGZHSOKSIW-ZDUSSCGKSA-N 0 0 413.426 2.353 50 0 biogenic HEAARN COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)o1 ZINC000017244939 560705323 /nfs/dbraw/zinc/70/53/23/560705323.db2.gz ZSGMAHFHRPQIGF-BETUJISGSA-N 0 0 408.480 2.135 50 0 HEAARN Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000017299370 560707432 /nfs/dbraw/zinc/70/74/32/560707432.db2.gz XMXFQYUQIJKBNV-UHFFFAOYSA-N 0 0 409.519 2.445 50 0 HEAARN CCCn1c(CCC(=O)NCCOC)nc2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000017321334 560708939 /nfs/dbraw/zinc/70/89/39/560708939.db2.gz NKSQQSZSKIQCFS-UHFFFAOYSA-N 0 0 424.567 2.172 50 0 HEAARN COc1cc(C(=O)NCC(=O)NCCCN(C)c2ccccc2)cc(OC)c1OC ZINC000017840609 560729170 /nfs/dbraw/zinc/72/91/70/560729170.db2.gz GRKAYSANPJEDLE-UHFFFAOYSA-N 0 0 415.490 2.085 50 0 HEAARN COc1ccc(S(=O)(=O)N2CC[C@@H](S(=O)(=O)Cc3ccco3)C2)cc1Cl ZINC000206695228 560730789 /nfs/dbraw/zinc/73/07/89/560730789.db2.gz QPCATLCKHUXIFX-CQSZACIVSA-N 0 0 419.908 2.320 50 0 HEAARN O=C([C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCOCC1 ZINC000004839782 560736829 /nfs/dbraw/zinc/73/68/29/560736829.db2.gz OHIJXYWMVZVALE-GFCCVEGCSA-N 0 0 407.319 2.253 50 0 HEAARN Cc1cc(OC2CN(S(=O)(=O)c3ccccc3Br)C2)cc(=O)o1 ZINC000206962438 560752021 /nfs/dbraw/zinc/75/20/21/560752021.db2.gz MJMGBUQZRCALMC-UHFFFAOYSA-N 0 0 400.250 2.163 50 0 HEAARN O=C1CSC(=O)N1C1CCN(S(=O)(=O)c2ccccc2Br)CC1 ZINC000206984558 560752608 /nfs/dbraw/zinc/75/26/08/560752608.db2.gz ZHGDJMBIPHMNCY-UHFFFAOYSA-N 0 0 419.322 2.298 50 0 HEAARN COCCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)CCc1ccccc1 ZINC000100873025 560761263 /nfs/dbraw/zinc/76/12/63/560761263.db2.gz CRCXBYVRLKFZLZ-VZCXRCSSSA-N 0 0 419.528 2.057 50 0 HEAARN CCc1ccc(NC(=O)Cn2c(=O)c(-c3noc(C)n3)c3n(c2=O)CCCCC3)cc1 ZINC000169763987 560765982 /nfs/dbraw/zinc/76/59/82/560765982.db2.gz LWCLLJIPWIFVRT-UHFFFAOYSA-N 0 0 423.473 2.296 50 0 HEAARN COC(=O)Cn1c2cc3c(cc2s/c1=N\C(=O)c1ccccc1OC)OCCO3 ZINC000101035393 560766942 /nfs/dbraw/zinc/76/69/42/560766942.db2.gz YSHUBONAOPOEMH-MRCUWXFGSA-N 0 0 414.439 2.397 50 0 HEAARN COc1ccc(NC(=O)NC(=O)COC(=O)c2cncc(Br)c2)cc1 ZINC000011028127 560771179 /nfs/dbraw/zinc/77/11/79/560771179.db2.gz GZVCTESMFKZJAG-UHFFFAOYSA-N 0 0 408.208 2.358 50 0 HEAARN Cn1c2nc3n(c2c(=O)n(C)c1=O)CCN3c1cccc(OCc2ccc(F)cc2)c1 ZINC000011692396 560773462 /nfs/dbraw/zinc/77/34/62/560773462.db2.gz IXMXUYXDEHHJLM-UHFFFAOYSA-N 0 0 421.432 2.304 50 0 HEAARN C[C@@H]1Cc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000018053314 560774114 /nfs/dbraw/zinc/77/41/14/560774114.db2.gz UUNZGYMFRCMEHL-GOSISDBHSA-N 0 0 413.543 2.112 50 0 HEAARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCn1c2ccccc2oc1=O ZINC000018118740 560776814 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568487462 /nfs/dbraw/zinc/48/74/62/568487462.db2.gz BNLJCHZXULDCKX-LJQANCHMSA-N 0 0 410.518 2.003 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)cc1 ZINC000000807117 568487749 /nfs/dbraw/zinc/48/77/49/568487749.db2.gz UPKUOZXNQYLEFJ-UHFFFAOYSA-N 0 0 402.414 2.179 50 0 HEAARN COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1 ZINC000007985965 568487895 /nfs/dbraw/zinc/48/78/95/568487895.db2.gz KEEDCLXSWILORX-ISBHARSQSA-N 0 0 423.469 2.490 50 0 HEAARN Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O ZINC000000810725 568491553 /nfs/dbraw/zinc/49/15/53/568491553.db2.gz XYLQCHLQXUOKEL-UHFFFAOYSA-N 0 0 410.879 2.460 50 0 HEAARN COc1c2c(c(CNC(=O)c3ccc(F)c(F)c3F)c3c1C(=O)N(C)CC3)OCO2 ZINC000604403864 568492186 /nfs/dbraw/zinc/49/21/86/568492186.db2.gz ATLNQPJAMASHAH-UHFFFAOYSA-N 0 0 422.359 2.399 50 0 HEAARN Cn1cc(CCNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc21 ZINC000604405562 568492628 /nfs/dbraw/zinc/49/26/28/568492628.db2.gz QMEKNZYNPGKOHB-IBGZPJMESA-N 0 0 404.470 2.368 50 0 HEAARN O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)N1CCOCC1 ZINC000604405597 568492645 /nfs/dbraw/zinc/49/26/45/568492645.db2.gz RPZMVWKWQKLOHN-NRFANRHFSA-N 0 0 405.454 2.440 50 0 HEAARN O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCCCn1ccnc1 ZINC000604418645 568492944 /nfs/dbraw/zinc/49/29/44/568492944.db2.gz SRZMTKWCNFXMTO-NRFANRHFSA-N 0 0 415.453 2.204 50 0 HEAARN O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCCn1cccc1 ZINC000604419268 568493075 /nfs/dbraw/zinc/49/30/75/568493075.db2.gz CPLCETLWOYVGAV-OAQYLSRUSA-N 0 0 400.438 2.419 50 0 HEAARN COC(=O)c1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCc2ccc(OC)cc2)C3)cc1 ZINC000012346959 568494597 /nfs/dbraw/zinc/49/45/97/568494597.db2.gz NSDPUUMRYGIHAS-HXUWFJFHSA-N 0 0 421.453 2.175 50 0 HEAARN O=C(NCC(=O)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1)OCc1ccccc1 ZINC000390832286 568495386 /nfs/dbraw/zinc/49/53/86/568495386.db2.gz YJWURSLAXAYECR-KRWDZBQOSA-N 0 0 422.528 2.363 50 0 HEAARN CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 ZINC000000828798 568500201 /nfs/dbraw/zinc/50/02/01/568500201.db2.gz WZORQUPVHHPYPC-AWEZNQCLSA-N 0 0 418.519 2.001 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC[C@H]2COc3ccccc3O2)cc1 ZINC000031240816 568503100 /nfs/dbraw/zinc/50/31/00/568503100.db2.gz XEPMZKYMUFOHLK-WMZOPIPTSA-N 0 0 416.499 2.104 50 0 HEAARN CCOCCCNC(=O)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl ZINC000033131464 568511357 /nfs/dbraw/zinc/51/13/57/568511357.db2.gz OSUKJFMDMLZMNT-UHFFFAOYSA-N 0 0 406.957 2.234 50 0 HEAARN Cc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 ZINC000033261981 568513002 /nfs/dbraw/zinc/51/30/02/568513002.db2.gz OKMQMMLLSZNBLB-KRWDZBQOSA-N 0 0 415.471 2.118 50 0 HEAARN Cc1cc(OC2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc(C)n1 ZINC000390827842 568591574 /nfs/dbraw/zinc/59/15/74/568591574.db2.gz LAFVWQFZRGCKMU-UHFFFAOYSA-N 0 0 419.503 2.487 50 0 HEAARN COc1ccccc1NC(=O)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000094992999 568593364 /nfs/dbraw/zinc/59/33/64/568593364.db2.gz FDLRTLJUDGVKCA-UHFFFAOYSA-N 0 0 406.442 2.100 50 0 HEAARN COc1ccccc1[S@@](=O)Cc1ccc(C(=O)NCCCN2CCOCC2)o1 ZINC000020240567 568595866 /nfs/dbraw/zinc/59/58/66/568595866.db2.gz SPPUKMXZSMYYCO-MUUNZHRXSA-N 0 0 406.504 2.048 50 0 HEAARN C[C@H](NC(=O)C(=O)NCc1ccc(F)cc1)[C@@H](c1cccs1)N1CCOCC1 ZINC000020287358 568597233 /nfs/dbraw/zinc/59/72/33/568597233.db2.gz YPSYXAVQOWORER-KSSFIOAISA-N 0 0 405.495 2.082 50 0 HEAARN COc1ccc(C2(CNC(=O)[C@@H](C)n3nnc4ccccc4c3=O)CCOCC2)cc1 ZINC000080338255 568602381 /nfs/dbraw/zinc/60/23/81/568602381.db2.gz FFKDVXBVGYZTEO-MRXNPFEDSA-N 0 0 422.485 2.226 50 0 HEAARN C[C@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(CC(=O)N2CCCCCC2)CC1 ZINC000095401227 568604951 /nfs/dbraw/zinc/60/49/51/568604951.db2.gz IDQBCLQZDWSUTN-MRXNPFEDSA-N 0 0 408.493 2.312 50 0 HEAARN CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C ZINC000020486989 568613350 /nfs/dbraw/zinc/61/33/50/568613350.db2.gz AVALDRCWYCYTGD-UHFFFAOYSA-N 0 0 419.478 2.339 50 0 HEAARN CCOCCO[C@H](C)C(=O)NCc1ccc(N(C)C(=O)[C@@H](C)OCCOCC)cc1 ZINC000095451334 568614521 /nfs/dbraw/zinc/61/45/21/568614521.db2.gz BHLREROCOQAMRA-QZTJIDSGSA-N 0 0 424.538 2.149 50 0 HEAARN Cc1noc(CN2CCN(C(=O)[C@@H]3CCCC[C@]3(C)NC(=O)OC(C)(C)C)CC2)n1 ZINC000095451705 568614903 /nfs/dbraw/zinc/61/49/03/568614903.db2.gz LSFZJJLPTASZOL-KKSFZXQISA-N 0 0 421.542 2.496 50 0 HEAARN O=C(NCCc1nnc2n1CCC2)C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000095461155 568620428 /nfs/dbraw/zinc/62/04/28/568620428.db2.gz YGLCIMUZWREZJX-UHFFFAOYSA-N 0 0 401.776 2.194 50 0 HEAARN CN(C)CCN(C(=O)Nc1ncc(-c2ccccc2)s1)[C@@H]1CCS(=O)(=O)C1 ZINC000095462285 568621260 /nfs/dbraw/zinc/62/12/60/568621260.db2.gz PCSGQHJJFKCDNN-OAHLLOKOSA-N 0 0 408.549 2.393 50 0 HEAARN CN(C(=O)CN1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000095466703 568624248 /nfs/dbraw/zinc/62/42/48/568624248.db2.gz XXMIRPCLQPBWSZ-FQEVSTJZSA-N 0 0 400.910 2.147 50 0 HEAARN CC(C)(COc1ncccc1Br)NC(=O)NCc1nnc2n1CCC2 ZINC000095467182 568624590 /nfs/dbraw/zinc/62/45/90/568624590.db2.gz FQVUGZCAJDNPSP-UHFFFAOYSA-N 0 0 409.288 2.039 50 0 HEAARN O=S(=O)(Cc1noc2ccccc12)NC[C@H](c1ccc(F)cc1)N1CCOCC1 ZINC000095469263 568625627 /nfs/dbraw/zinc/62/56/27/568625627.db2.gz FHOYAAIOCLADTO-LJQANCHMSA-N 0 0 419.478 2.460 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N3C[C@H](C)C[C@@H](C)C3)cc2C[C@@H]1C ZINC000020529183 568625882 /nfs/dbraw/zinc/62/58/82/568625882.db2.gz OYTCLYLMPOXAHN-OAGGEKHMSA-N 0 0 421.563 2.109 50 0 HEAARN O=C(NCCCS(=O)(=O)Cc1ccccc1)c1nc(N2CCCC2)ncc1Cl ZINC000040154317 568626093 /nfs/dbraw/zinc/62/60/93/568626093.db2.gz CWQAGLITKZDISX-UHFFFAOYSA-N 0 0 422.938 2.465 50 0 HEAARN COc1cccc2c1ccn2CCNC(=O)COc1ccc(-c2nnn(C)n2)cc1 ZINC000095474438 568629282 /nfs/dbraw/zinc/62/92/82/568629282.db2.gz NVDSMKZIDCHVQF-UHFFFAOYSA-N 0 0 406.446 2.036 50 0 HEAARN O=C(NCc1nnc2ccccn21)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 ZINC000095476156 568630318 /nfs/dbraw/zinc/63/03/18/568630318.db2.gz NMSNLFOJTXTYOE-UHFFFAOYSA-N 0 0 419.894 2.243 50 0 HEAARN CC(C)n1c(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc2cc(Cl)ccc21 ZINC000095480323 568633225 /nfs/dbraw/zinc/63/32/25/568633225.db2.gz FQRPENQWLLIIQH-UHFFFAOYSA-N 0 0 412.943 2.440 50 0 HEAARN CCOC(=O)C[C@@H](Sc1nnc(C)s1)C(=O)CN1C(=O)c2ccccc2C1=O ZINC000095481722 568634086 /nfs/dbraw/zinc/63/40/86/568634086.db2.gz AFCCJSMDPYHYPH-CQSZACIVSA-N 0 0 419.484 2.126 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCSC(C)(C)C ZINC000095482534 568634688 /nfs/dbraw/zinc/63/46/88/568634688.db2.gz RPLRYAXWEABVSQ-UHFFFAOYSA-N 0 0 413.609 2.193 50 0 HEAARN COC(=O)c1cn(C2CCN(Cc3nc4ccccn4c3Br)CC2)nn1 ZINC000225423210 568636700 /nfs/dbraw/zinc/63/67/00/568636700.db2.gz DPRBTBYASAIOJU-UHFFFAOYSA-N 0 0 419.283 2.312 50 0 HEAARN COC(=O)[C@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccc1OC ZINC000020761239 568642409 /nfs/dbraw/zinc/64/24/09/568642409.db2.gz BCRJAWIOWBIOSP-MAUKXSAKSA-N 0 0 418.519 2.370 50 0 biogenic HEAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccncc1 ZINC000020761813 568642461 /nfs/dbraw/zinc/64/24/61/568642461.db2.gz AGGDSGDVZDJODM-AZUAARDMSA-N 0 0 405.458 2.246 50 0 biogenic HEAARN COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)cc(OC)c1)C(C)C ZINC000020762693 568642606 /nfs/dbraw/zinc/64/26/06/568642606.db2.gz QARYAASWXMKEDJ-HKUYNNGSSA-N 0 0 416.478 2.282 50 0 biogenic HEAARN COc1cccc(CNC(=O)C2CCN(c3nc4ccccc4n(C)c3=O)CC2)c1 ZINC000020860618 568645962 /nfs/dbraw/zinc/64/59/62/568645962.db2.gz NMGYIWZFUKIVMJ-UHFFFAOYSA-N 0 0 406.486 2.475 50 0 HEAARN COC(=O)[C@H]1CSCN1S(=O)(=O)c1c(Cl)cc(F)cc1Br ZINC000225546782 568649727 /nfs/dbraw/zinc/64/97/27/568649727.db2.gz KIZYCZGQPHXQBJ-SECBINFHSA-N 0 0 418.693 2.478 50 0 HEAARN O=C(c1cc(S(=O)(=O)N2CCCCC2)c[nH]1)N1CCN(c2ccccc2)CC1 ZINC000020917849 568650851 /nfs/dbraw/zinc/65/08/51/568650851.db2.gz QMXCRDOUTFQTLV-UHFFFAOYSA-N 0 0 402.520 2.152 50 0 HEAARN CCS(=O)(=O)N1CC(=O)N(c2cccc(C)c2C)[C@@](C)(C(=O)NC2CCCC2)C1 ZINC000020928412 568651569 /nfs/dbraw/zinc/65/15/69/568651569.db2.gz PLDSSQJDRYHOKM-OAQYLSRUSA-N 0 0 421.563 2.119 50 0 HEAARN Cn1c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2n(C)c(=O)c1=O ZINC000020988827 568655514 /nfs/dbraw/zinc/65/55/14/568655514.db2.gz ZDTZPFJBSWDAIV-UHFFFAOYSA-N 0 0 401.488 2.336 50 0 HEAARN O=C(NC1CCCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1 ZINC000020994192 568656310 /nfs/dbraw/zinc/65/63/10/568656310.db2.gz CEGSRXPKWSGXAH-AWEZNQCLSA-N 0 0 421.519 2.361 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@@H]1C(=O)N1CCCCC1 ZINC000021022678 568658361 /nfs/dbraw/zinc/65/83/61/568658361.db2.gz HBQUKUJGOIHOQJ-HXUWFJFHSA-N 0 0 419.547 2.151 50 0 HEAARN Cc1nn(CCC(=O)N2CCc3ccccc3C2)c(C)c1S(=O)(=O)N1CCCC1 ZINC000021028816 568659065 /nfs/dbraw/zinc/65/90/65/568659065.db2.gz HZKSJEVHRZQVCK-UHFFFAOYSA-N 0 0 416.547 2.259 50 0 HEAARN C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCCCC(=O)c1ccc(F)cc1 ZINC000095945567 568663669 /nfs/dbraw/zinc/66/36/69/568663669.db2.gz SMTOCEVUKDYSRA-CYBMUJFWSA-N 0 0 418.446 2.459 50 0 HEAARN COc1cc(OC)c(C2=NN(C(C)=O)[C@H](Cn3nnc4ccccc43)O2)cc1OC ZINC000021093158 568664482 /nfs/dbraw/zinc/66/44/82/568664482.db2.gz ZUQSFRMOMLUUDP-IBGZPJMESA-N 0 0 411.418 2.024 50 0 HEAARN Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2noc(-c3ccccc3F)n2)cc1 ZINC000225735527 568669491 /nfs/dbraw/zinc/66/94/91/568669491.db2.gz MDPPXISYRWDYIT-ZDUSSCGKSA-N 0 0 418.450 2.167 50 0 HEAARN Cn1cccc1[C@H](CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)N1CCOCC1 ZINC000021156542 568673902 /nfs/dbraw/zinc/67/39/02/568673902.db2.gz GETPGTFDNZOCNE-KRWDZBQOSA-N 0 0 424.423 2.172 50 0 HEAARN COCC(=O)Nc1c[nH]nc1[C@@H]1CCCN(C(=O)COc2cc(C)ccc2C)C1 ZINC000095998754 568680387 /nfs/dbraw/zinc/68/03/87/568680387.db2.gz AJWSHXZIZCHERX-MRXNPFEDSA-N 0 0 400.479 2.396 50 0 HEAARN Cc1cccc2c1ncnc2N1CCN([C@H]2CCCN(C3CCOCC3)C2=O)CC1 ZINC000095999450 568680641 /nfs/dbraw/zinc/68/06/41/568680641.db2.gz PPKPRWPZHMBXRU-FQEVSTJZSA-N 0 0 409.534 2.230 50 0 HEAARN Cc1noc2nc(C)cc(C(=O)N3CCC[C@H](S(=O)(=O)NC4CCCC4)C3)c12 ZINC000096005356 568682325 /nfs/dbraw/zinc/68/23/25/568682325.db2.gz MJISYXYCDZSEMX-HNNXBMFYSA-N 0 0 406.508 2.306 50 0 HEAARN O=C(NCc1cccc(F)c1)N1C[C@H]2C[C@@H]1[C@@H](NS(=O)(=O)c1ccccc1)C2 ZINC000096095723 568688536 /nfs/dbraw/zinc/68/85/36/568688536.db2.gz WWADDSWCGKVPDM-AYOQOUSVSA-N 0 0 403.479 2.477 50 0 HEAARN CCCc1nc2cccnc2n1[C@H]1CCN(S(=O)(=O)c2c(C)nn(C)c2C)C1 ZINC000096102123 568691126 /nfs/dbraw/zinc/69/11/26/568691126.db2.gz QDYVWTCGQYLFDZ-HNNXBMFYSA-N 0 0 402.524 2.370 50 0 HEAARN Cc1nc2cccnc2n1[C@H]1CCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000096102141 568691442 /nfs/dbraw/zinc/69/14/42/568691442.db2.gz IXUUGDWSRRJJTF-LBPRGKRZSA-N 0 0 400.489 2.380 50 0 HEAARN COc1ccc([C@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)c(OC)c1 ZINC000096114696 568694249 /nfs/dbraw/zinc/69/42/49/568694249.db2.gz GQBVZJKQQLSVSD-INIZCTEOSA-N 0 0 403.431 2.052 50 0 biogenic HEAARN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)N1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000096115748 568695424 /nfs/dbraw/zinc/69/54/24/568695424.db2.gz BUCLJIIIJXQQIS-IBGZPJMESA-N 0 0 406.417 2.333 50 0 biogenic HEAARN COc1ccc(CNC(=O)c2cc(Br)ccc2-n2cnnn2)cc1OC ZINC000012391333 568696022 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O=C(Nc1nc2c(s1)CCCC2)C1CCN(c2ccc(-n3cncn3)nn2)CC1 ZINC000096124171 568700780 /nfs/dbraw/zinc/70/07/80/568700780.db2.gz SKZNVLLCYGDJIP-UHFFFAOYSA-N 0 0 410.507 2.248 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)N[C@@H](C(=O)NC3CCCC3)C(C)C)cc2C[C@@H]1C ZINC000021528028 568709613 /nfs/dbraw/zinc/70/96/13/568709613.db2.gz KMPYXDVIOYXNPH-VBKZILBWSA-N 0 0 421.563 2.346 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)N[C@H](C(=O)NC3CCCC3)C(C)C)cc2C[C@@H]1C ZINC000021528030 568709630 /nfs/dbraw/zinc/70/96/30/568709630.db2.gz KMPYXDVIOYXNPH-XOBRGWDASA-N 0 0 421.563 2.346 50 0 HEAARN CN1CCN(C(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)CC1 ZINC000021527812 568709662 /nfs/dbraw/zinc/70/96/62/568709662.db2.gz FOQYTDFAQIEXRZ-UHFFFAOYSA-N 0 0 401.470 2.085 50 0 HEAARN O=C(C[C@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O)NCCN1CCOCC1 ZINC000021530386 568710643 /nfs/dbraw/zinc/71/06/43/568710643.db2.gz OVXBPMCHZVFPAX-OAQYLSRUSA-N 0 0 411.477 2.361 50 0 HEAARN COc1ccc(-n2ccn3c(CCC(=O)Nc4ccccc4)nnc3c2=O)cc1OC ZINC000021540528 568713780 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/nfs/dbraw/zinc/91/18/57/568911857.db2.gz TUKQRVRFVGJUCO-SFHVURJKSA-N 0 0 403.490 2.365 50 0 HEAARN CCOC(=O)c1cccc(NC(=O)CSc2ncc(C(=O)OCC)c(N)n2)c1 ZINC000004126228 568915301 /nfs/dbraw/zinc/91/53/01/568915301.db2.gz MQZMSJQLMKJWOW-UHFFFAOYSA-N 0 0 404.448 2.143 50 0 HEAARN COc1ccc(NC(=O)CN(C)CC(=O)NCc2ccc(OC(F)F)cc2)cc1 ZINC000031172202 568916788 /nfs/dbraw/zinc/91/67/88/568916788.db2.gz SZALSVAGAXVMDL-UHFFFAOYSA-N 0 0 407.417 2.483 50 0 HEAARN C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NCc2cccs2)C1=O ZINC000003595495 568918482 /nfs/dbraw/zinc/91/84/82/568918482.db2.gz QUKHMUJXCNRZQL-SFHVURJKSA-N 0 0 409.414 2.433 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)c1ccc(CCNS(C)(=O)=O)s1)CC2 ZINC000031239183 568920273 /nfs/dbraw/zinc/92/02/73/568920273.db2.gz MKRNDQNZWDJOJO-UHFFFAOYSA-N 0 0 424.544 2.056 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N(C)C3(CCCCC3)C1=O)CC2 ZINC000031239383 568920342 /nfs/dbraw/zinc/92/03/42/568920342.db2.gz IZPHNYCIMFNUPE-UHFFFAOYSA-N 0 0 415.490 2.185 50 0 biogenic HEAARN CC(C)(C(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)CC1)c1ccccc1 ZINC000031244632 568920507 /nfs/dbraw/zinc/92/05/07/568920507.db2.gz DOFXUGSQNKZKDW-SFHVURJKSA-N 0 0 423.513 2.277 50 0 HEAARN Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cn1 ZINC000217966297 568921325 /nfs/dbraw/zinc/92/13/25/568921325.db2.gz SUJWXVMCICDIQP-UHFFFAOYSA-N 0 0 404.536 2.254 50 0 HEAARN COc1ccc(COC[C@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 ZINC000012733423 568923794 /nfs/dbraw/zinc/92/37/94/568923794.db2.gz AWZXFEUZIOXPBM-GOSISDBHSA-N 0 0 424.432 2.308 50 0 HEAARN O=C(c1cc(F)c(Cl)cc1Cl)N1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000031388640 568925111 /nfs/dbraw/zinc/92/51/11/568925111.db2.gz UDSZZOUPWARLQO-UHFFFAOYSA-N 0 0 410.298 2.231 50 0 HEAARN O=C(Nc1cccc(CS(=O)(=O)N2CCCCC2)c1)[C@@H]1CO[C@H]2C=CC=C[C@@H]2O1 ZINC000223219108 568925571 /nfs/dbraw/zinc/92/55/71/568925571.db2.gz RBCHDPZKMSJUGK-UFYCRDLUSA-N 0 0 418.515 2.219 50 0 HEAARN COc1cc2nc(SCC(N)=O)n3c(Cc4ccccc4)c(O)nc3c2cc1OC ZINC000001399034 568926029 /nfs/dbraw/zinc/92/60/29/568926029.db2.gz JWHOTLIOQSNCTG-HNNXBMFYSA-N 0 0 424.482 2.124 50 0 HEAARN COc1ccc(C(=O)Cn2c(=O)c3ccc(C(F)(F)F)nc3n(C)c2=O)c(OC)c1 ZINC000031451668 568926555 /nfs/dbraw/zinc/92/65/55/568926555.db2.gz POECEQCBGFSXNT-UHFFFAOYSA-N 0 0 423.347 2.014 50 0 HEAARN COc1ccc(COCc2cccc(NC(=O)N3CC[C@H](S(N)(=O)=O)C3)c2)cc1 ZINC000083947395 568927046 /nfs/dbraw/zinc/92/70/46/568927046.db2.gz RHJDRTIWKZTETA-IBGZPJMESA-N 0 0 419.503 2.307 50 0 HEAARN O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)NCc1ccccc1 ZINC000016624022 568928676 /nfs/dbraw/zinc/92/86/76/568928676.db2.gz VQSPABPYSGPABC-UHFFFAOYSA-N 0 0 424.906 2.056 50 0 HEAARN C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCCC3)C2=O ZINC000031635896 568928926 /nfs/dbraw/zinc/92/89/26/568928926.db2.gz FKAZMDFIUSIDHG-BIBXISHDSA-N 0 0 418.519 2.165 50 0 HEAARN CCOC(=O)Cn1nc(C)c(NC(=O)Cn2nc(C)c(Br)c2C)c1C ZINC000001426649 568939204 /nfs/dbraw/zinc/93/92/04/568939204.db2.gz BDSLTRHEFIBTPY-UHFFFAOYSA-N 0 0 412.288 2.278 50 0 HEAARN Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3CCC[C@@H](C(N)=O)C3)c(=O)c12 ZINC000031750676 568930188 /nfs/dbraw/zinc/93/01/88/568930188.db2.gz FXMWRJLVGRGQRT-OAHLLOKOSA-N 0 0 410.499 2.157 50 0 HEAARN CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cn2nc(-c3cccs3)oc2=O)c1 ZINC000031760892 568930669 /nfs/dbraw/zinc/93/06/69/568930669.db2.gz MKYHWIRPGQEJKI-UHFFFAOYSA-N 0 0 413.864 2.260 50 0 HEAARN CCn1c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2n(CC)c(=O)c1=O ZINC000003960357 568930695 /nfs/dbraw/zinc/93/06/95/568930695.db2.gz AEHLMDLMPZVIHK-UHFFFAOYSA-N 0 0 403.460 2.012 50 0 aggregator HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4C3)CC2)cc1 ZINC000012745164 568931002 /nfs/dbraw/zinc/93/10/02/568931002.db2.gz ROEDZVQFIBUYQG-SFHVURJKSA-N 0 0 400.500 2.079 50 0 HEAARN CS(=O)(=O)c1ccc(S(=O)(=O)N[C@H](c2ccc3c(c2)OCCO3)C2CC2)cc1 ZINC000083989686 568931428 /nfs/dbraw/zinc/93/14/28/568931428.db2.gz GEHFCPQBXYCSIF-IBGZPJMESA-N 0 0 423.512 2.291 50 0 HEAARN O=C(Nc1ccn([C@H]2CO[C@@H](COC(=O)c3ccccc3)O2)c(=O)n1)c1ccccc1 ZINC000001421356 568938209 /nfs/dbraw/zinc/93/82/09/568938209.db2.gz CNXGJYLFZRXMGW-RTBURBONSA-N 0 0 421.409 2.224 50 0 HEAARN O=C([C@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000012753032 568941721 /nfs/dbraw/zinc/94/17/21/568941721.db2.gz LVVMVLVAYMIWHH-OAHLLOKOSA-N 0 0 422.453 2.049 50 0 HEAARN COc1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCOCC2)cc1OC ZINC000012753619 568941894 /nfs/dbraw/zinc/94/18/94/568941894.db2.gz KWVIWPBTRVEQID-KRWDZBQOSA-N 0 0 414.458 2.236 50 0 HEAARN O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000012758343 568943361 /nfs/dbraw/zinc/94/33/61/568943361.db2.gz NNPTVUVHEBXQGZ-ZDUSSCGKSA-N 0 0 408.505 2.125 50 0 HEAARN O=C(Cn1cnc2sccc2c1=O)NC1CCN(C(=O)Nc2ccccc2)CC1 ZINC000012758699 568943553 /nfs/dbraw/zinc/94/35/53/568943553.db2.gz KLTNELKRQMZQRM-UHFFFAOYSA-N 0 0 411.487 2.271 50 0 HEAARN Cc1ccc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000004139023 568946005 /nfs/dbraw/zinc/94/60/05/568946005.db2.gz LUTRMWXCNKUSQR-UHFFFAOYSA-N 0 0 413.503 2.190 50 0 HEAARN C[C@H](NC(=O)c1nn(-c2ccccc2)c2c1CCC2)c1ccc(S(N)(=O)=O)cc1 ZINC000012762083 568946359 /nfs/dbraw/zinc/94/63/59/568946359.db2.gz GXTKPSLKDKFLTQ-AWEZNQCLSA-N 0 0 410.499 2.499 50 0 HEAARN O=C(CNS(=O)(=O)c1cccs1)N(Cc1ccccc1)CC1(O)CCCC1 ZINC000084535627 568950364 /nfs/dbraw/zinc/95/03/64/568950364.db2.gz QYKWNFAPDUZLDL-UHFFFAOYSA-N 0 0 408.545 2.360 50 0 HEAARN O=C(Cc1ccccc1)N1CCC[C@@H]1C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 ZINC000084525649 568950387 /nfs/dbraw/zinc/95/03/87/568950387.db2.gz MRERXEOZXHUYKA-XZOQPEGZSA-N 0 0 421.541 2.237 50 0 HEAARN O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000084579394 568951307 /nfs/dbraw/zinc/95/13/07/568951307.db2.gz KWXXZFWDYCMDNF-SFTDATJTSA-N 0 0 421.497 2.462 50 0 HEAARN O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCc1nc2ccccc2[nH]1 ZINC000084585216 568951507 /nfs/dbraw/zinc/95/15/07/568951507.db2.gz JEBAMYINIIDQPO-BXWFABGCSA-N 0 0 401.536 2.338 50 0 HEAARN CCOCCn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)cc2)n(C)c1=O ZINC000004249238 568954178 /nfs/dbraw/zinc/95/41/78/568954178.db2.gz OBJBXDIWQYOPJA-UHFFFAOYSA-N 0 0 403.870 2.128 50 0 HEAARN COc1ccc(N2CCCn3c4c(nc32)n(C)c(=O)n(CC(C)C)c4=O)c(OC)c1 ZINC000004249399 568954309 /nfs/dbraw/zinc/95/43/09/568954309.db2.gz QABFDKYWAQKYGW-UHFFFAOYSA-N 0 0 413.478 2.112 50 0 HEAARN CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n21 ZINC000004250181 568954468 /nfs/dbraw/zinc/95/44/68/568954468.db2.gz DTAYGMNTMVZTBF-UHFFFAOYSA-N 0 0 403.464 2.118 50 0 HEAARN CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n21 ZINC000004250188 568954481 /nfs/dbraw/zinc/95/44/81/568954481.db2.gz GNVTVIPPCGNHNX-UHFFFAOYSA-N 0 0 401.448 2.284 50 0 HEAARN C[C@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)N1CCc2ccccc2C1 ZINC000004250311 568954500 /nfs/dbraw/zinc/95/45/00/568954500.db2.gz HYEZRWDLPLYWCX-HNNXBMFYSA-N 0 0 405.454 2.372 50 0 HEAARN CCOCCn1c(=O)c2c(nc3n2cc(C)n3-c2cccc(Cl)c2C)n(C)c1=O ZINC000004250677 568954783 /nfs/dbraw/zinc/95/47/83/568954783.db2.gz NMWHMMWZECQGSC-UHFFFAOYSA-N 0 0 415.881 2.445 50 0 HEAARN COC(=O)[C@@H](C)n1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(C)c(C)c2)n(C)c1=O ZINC000004250787 568955035 /nfs/dbraw/zinc/95/50/35/568955035.db2.gz HHRZLTOVNKERDA-OAHLLOKOSA-N 0 0 423.473 2.106 50 0 HEAARN CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1 ZINC000004264007 568956089 /nfs/dbraw/zinc/95/60/89/568956089.db2.gz IHXMXYVHHBEJKN-UHFFFAOYSA-N 0 0 415.471 2.243 50 0 HEAARN C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O ZINC000012778777 568956340 /nfs/dbraw/zinc/95/63/40/568956340.db2.gz KPTMCLDFPVOMGQ-ZDUSSCGKSA-N 0 0 411.487 2.483 50 0 HEAARN CC[C@H](C)N(C(=O)CSc1nc2cc(OC)ccc2[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000004273846 568957782 /nfs/dbraw/zinc/95/77/82/568957782.db2.gz VRMIWIQZSKOJOT-QWHCGFSZSA-N 0 0 411.549 2.478 50 0 HEAARN CC[C@@H](C)N(C(=O)CSc1nc2cc(OC)ccc2[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC000004273855 568957809 /nfs/dbraw/zinc/95/78/09/568957809.db2.gz VRMIWIQZSKOJOT-OLZOCXBDSA-N 0 0 411.549 2.478 50 0 HEAARN COc1cccc([C@H]2C(C(N)=O)=C(C)N=C3NC(c4cccc(C)c4)=NN32)c1OC ZINC000004279762 568958486 /nfs/dbraw/zinc/95/84/86/568958486.db2.gz AYXWESBTAJYDLC-SFHVURJKSA-N 0 0 405.458 2.449 50 0 HEAARN COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)c(OC)c1 ZINC000004280376 568958888 /nfs/dbraw/zinc/95/88/88/568958888.db2.gz FYHRHPQBGBLGLN-UHFFFAOYSA-N 0 0 403.460 2.021 50 0 HEAARN Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000004285351 568959273 /nfs/dbraw/zinc/95/92/73/568959273.db2.gz FVLXZIPSFWSDBO-UHFFFAOYSA-N 0 0 404.440 2.356 50 0 HEAARN CCOC(=O)C1=C(COC(=O)[C@@H]2C[C@@H]2c2cccc(Br)c2)NC(=O)NC1 ZINC000084792400 568959498 /nfs/dbraw/zinc/95/94/98/568959498.db2.gz BCPXBTXNUDNDKQ-CHWSQXEVSA-N 0 0 423.263 2.226 50 0 HEAARN COc1ccc(NC(=O)CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)c(OC)c1 ZINC000004984886 568960624 /nfs/dbraw/zinc/96/06/24/568960624.db2.gz HPLIELYZDSDFCP-GOSISDBHSA-N 0 0 409.442 2.294 50 0 HEAARN COc1ccc(Cl)cc1N1C[C@H](C(=O)O[C@H](C)C(=O)NCC(F)(F)F)CC1=O ZINC000012789088 568960789 /nfs/dbraw/zinc/96/07/89/568960789.db2.gz CQVVGNDJMYNQPO-NXEZZACHSA-N 0 0 422.787 2.312 50 0 HEAARN COCCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)CSc1ccccn1 ZINC000007977532 568962966 /nfs/dbraw/zinc/96/29/66/568962966.db2.gz NUWMLNLQOATVNB-UHFFFAOYSA-N 0 0 409.489 2.084 50 0 HEAARN CNS(=O)(=O)c1cc(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)ccc1C ZINC000007979283 568963410 /nfs/dbraw/zinc/96/34/10/568963410.db2.gz UIPKAKCXCPXNOQ-HNNXBMFYSA-N 0 0 405.501 2.345 50 0 HEAARN CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCC(=O)N2CCCC2)c1 ZINC000007985680 568964521 /nfs/dbraw/zinc/96/45/21/568964521.db2.gz CDCRRDYARXWYPY-UHFFFAOYSA-N 0 0 415.515 2.254 50 0 HEAARN CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1 ZINC000005005275 568965022 /nfs/dbraw/zinc/96/50/22/568965022.db2.gz LTABUOJJFCDFSO-INIZCTEOSA-N 0 0 420.535 2.475 50 0 HEAARN O=C(CCc1nnc2ccc(N3CCCC3)nn21)N1CCN(c2ccccc2)CC1 ZINC000015678696 568966436 /nfs/dbraw/zinc/96/64/36/568966436.db2.gz IFQDPXKRVKJUBR-UHFFFAOYSA-N 0 0 405.506 2.006 50 0 HEAARN COc1ccc(C(=O)NCCCn2ccnc2)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000008012659 568968321 /nfs/dbraw/zinc/96/83/21/568968321.db2.gz XKEIKFVHIMTEJG-INIZCTEOSA-N 0 0 420.535 2.275 50 0 HEAARN CCc1ccccc1NC(=O)CNC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O ZINC000008024262 568969024 /nfs/dbraw/zinc/96/90/24/568969024.db2.gz MWMDXJDRBRUPDP-CQSZACIVSA-N 0 0 415.515 2.328 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(F)c(F)c1 ZINC000008035180 568969721 /nfs/dbraw/zinc/96/97/21/568969721.db2.gz BDGWVDURMDTJRK-UHFFFAOYSA-N 0 0 412.414 2.433 50 0 HEAARN O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)c1ccc2c(c1)CCC(=O)N2 ZINC000008036458 568969747 /nfs/dbraw/zinc/96/97/47/568969747.db2.gz NYLUEWSXEAXVDA-UHFFFAOYSA-N 0 0 409.442 2.435 50 0 HEAARN O=C1Cc2cc(S(=O)(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc2N1 ZINC000008040222 568970516 /nfs/dbraw/zinc/97/05/16/568970516.db2.gz BRKAINCHGBSZCJ-KRWDZBQOSA-N 0 0 400.456 2.478 50 0 HEAARN COc1ccc([C@@H](CNC(=O)CN2C(=O)CN(C)C2=O)c2c[nH]c3ccccc32)cc1 ZINC000008068357 568971383 /nfs/dbraw/zinc/97/13/83/568971383.db2.gz KVBKRQWYWDPQMK-GOSISDBHSA-N 0 0 420.469 2.319 50 0 HEAARN C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(-c3nnco3)cc2)C1=O ZINC000008131341 568975590 /nfs/dbraw/zinc/97/55/90/568975590.db2.gz LXSKSLBVWUNQBP-NRFANRHFSA-N 0 0 405.414 2.325 50 0 HEAARN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccccc2)s1 ZINC000015720824 568976460 /nfs/dbraw/zinc/97/64/60/568976460.db2.gz QBZQIKMTWZIYOX-UHFFFAOYSA-N 0 0 413.480 2.418 50 0 HEAARN C[C@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2 ZINC000008156077 568977713 /nfs/dbraw/zinc/97/77/13/568977713.db2.gz QEALUKSQDVOABC-PSLXWICFSA-N 0 0 421.453 2.029 50 0 HEAARN COc1cccc(NC(=O)CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)c1 ZINC000015725758 568977742 /nfs/dbraw/zinc/97/77/42/568977742.db2.gz UVIULPBRDFGMED-UHFFFAOYSA-N 0 0 407.467 2.226 50 0 HEAARN O=C(CNc1ccccc1N1CCCC1=O)N1CCN(C(=O)c2cccs2)CC1 ZINC000008163177 568979360 /nfs/dbraw/zinc/97/93/60/568979360.db2.gz ZPFJMWJDRBGBFV-UHFFFAOYSA-N 0 0 412.515 2.271 50 0 HEAARN CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnnn1Cc1ccccc1 ZINC000008185474 568980355 /nfs/dbraw/zinc/98/03/55/568980355.db2.gz ZBQSRNIAQPIHJM-MRXNPFEDSA-N 0 0 411.487 2.112 50 0 HEAARN O=C(CSc1nnnn1Cc1ccccc1)Nc1ccccc1C(=O)NC1CC1 ZINC000008189479 568980883 /nfs/dbraw/zinc/98/08/83/568980883.db2.gz YPWHLJPAWRKPRB-UHFFFAOYSA-N 0 0 408.487 2.344 50 0 HEAARN COc1ccc(-c2noc(CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)n2)cc1 ZINC000008189064 568980888 /nfs/dbraw/zinc/98/08/88/568980888.db2.gz PBSOYGLBCMNTDQ-OAQYLSRUSA-N 0 0 406.398 2.475 50 0 HEAARN C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2S1 ZINC000015730892 568981464 /nfs/dbraw/zinc/98/14/64/568981464.db2.gz BFZXHJPYIYLVMR-CQSZACIVSA-N 0 0 418.544 2.415 50 0 HEAARN C[C@@H](NC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1ccc2c(c1)OCCO2 ZINC000015731547 568981571 /nfs/dbraw/zinc/98/15/71/568981571.db2.gz YXWKFOVGHGLBQA-CQSZACIVSA-N 0 0 402.472 2.489 50 0 HEAARN Cc1cccc(C(=O)NCC(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)c1 ZINC000015733893 568983277 /nfs/dbraw/zinc/98/32/77/568983277.db2.gz FWZKXLIFAJEHJO-UHFFFAOYSA-N 0 0 400.460 2.056 50 0 HEAARN COc1ccc(OCCN(C)CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000008231448 568984154 /nfs/dbraw/zinc/98/41/54/568984154.db2.gz IMMHRQHNUVMDJL-UHFFFAOYSA-N 0 0 415.446 2.125 50 0 HEAARN Cc1c(NC(=O)CSc2nnnn2C2CCCC2)c(=O)n(-c2ccccc2)n1C ZINC000008231918 568984336 /nfs/dbraw/zinc/98/43/36/568984336.db2.gz RMKSMEUOOOHCPF-UHFFFAOYSA-N 0 0 413.507 2.317 50 0 HEAARN C[C@@H](OC(=O)c1ccc(-c2ccccc2F)o1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000008258186 568985530 /nfs/dbraw/zinc/98/55/30/568985530.db2.gz GKPGODQHAGXYMP-OLZOCXBDSA-N 0 0 409.435 2.277 50 0 HEAARN Cc1cn([C@@H]2C[C@@H](OCc3ccccc3)[C@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O ZINC000085408814 568985957 /nfs/dbraw/zinc/98/59/57/568985957.db2.gz RKOYLANGNVFKEY-FSSWDIPSSA-N 0 0 422.481 2.232 50 0 HEAARN CCOc1cc2c(cc1CNC(=O)CCN1C(=O)NC3(CCCC3)C1=O)O[C@H](C)C2 ZINC000008273385 568986648 /nfs/dbraw/zinc/98/66/48/568986648.db2.gz UVIRKDSFRYLOJH-CQSZACIVSA-N 0 0 415.490 2.280 50 0 HEAARN COC(=O)[C@@H](CC(C)C)NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000008277146 568987010 /nfs/dbraw/zinc/98/70/10/568987010.db2.gz QCQHAXNSKYJLGV-GOSISDBHSA-N 0 0 410.536 2.108 50 0 HEAARN O=S(=O)(c1ccc(-c2csc(NC[C@H]3CCCO3)n2)cc1)N1CCOCC1 ZINC000008278342 568987182 /nfs/dbraw/zinc/98/71/82/568987182.db2.gz MKFARHLPSBIRFQ-OAHLLOKOSA-N 0 0 409.533 2.422 50 0 HEAARN O=C1NC(=O)C(CCc2ccncc2)(Cc2ccc(Br)s2)C(=O)N1 ZINC000002503797 568987635 /nfs/dbraw/zinc/98/76/35/568987635.db2.gz CUOCLFKSTRULMM-UHFFFAOYSA-N 0 0 408.277 2.433 50 0 HEAARN C[C@H](OC(=O)CCCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc2c(c1)CCC2 ZINC000012813754 568987811 /nfs/dbraw/zinc/98/78/11/568987811.db2.gz KPVXKEBZLJMETO-ZDUSSCGKSA-N 0 0 401.463 2.156 50 0 HEAARN O=C(CNC(=O)Cn1ccc(C(F)(F)F)n1)Nc1ccccc1Br ZINC000008315121 568989785 /nfs/dbraw/zinc/98/97/85/568989785.db2.gz JAUIXIVALOAQBL-UHFFFAOYSA-N 0 0 405.174 2.419 50 0 HEAARN CN(CC(=O)Nc1ccc(F)cc1)C(=O)CNC(=O)c1ccc(Br)o1 ZINC000008315619 568989990 /nfs/dbraw/zinc/98/99/90/568989990.db2.gz QSYUBJRWUUXCIC-UHFFFAOYSA-N 0 0 412.215 2.008 50 0 HEAARN COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N([C@H](C)C(=O)NC3CC3)C2=O)cc1 ZINC000008328139 568992525 /nfs/dbraw/zinc/99/25/25/568992525.db2.gz PKHSYIHRHKXZNC-CQSZACIVSA-N 0 0 423.469 2.166 50 0 HEAARN O=C(NC1=NCCS1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 ZINC000008341345 568993396 /nfs/dbraw/zinc/99/33/96/568993396.db2.gz JOLZTDAPWWCDNJ-UHFFFAOYSA-N 0 0 422.576 2.294 50 0 HEAARN C[C@H]1Cc2ccccc2N1C(=O)Cn1cnc(S(=O)(=O)N2CCC(C)CC2)c1 ZINC000015767136 568993450 /nfs/dbraw/zinc/99/34/50/568993450.db2.gz XUXRFHUGROOWCN-INIZCTEOSA-N 0 0 402.520 2.282 50 0 HEAARN CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(C(=O)c2cccs2)CC1 ZINC000008343343 568994108 /nfs/dbraw/zinc/99/41/08/568994108.db2.gz LQQFTBODPZNVRS-CQSZACIVSA-N 0 0 421.544 2.177 50 0 HEAARN O=C(NCCc1ccc(Cl)cc1Cl)C1=CC=CN2CCS(=O)(=O)N=C12 ZINC000008345437 568994420 /nfs/dbraw/zinc/99/44/20/568994420.db2.gz YOKWAMVZALNLOD-UHFFFAOYSA-N 0 0 400.287 2.150 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(OCCOC(=O)Cc2noc3ccccc23)cc1 ZINC000008351738 568995099 /nfs/dbraw/zinc/99/50/99/568995099.db2.gz PZEBMNUHKIEOAO-UHFFFAOYSA-N 0 0 404.444 2.243 50 0 HEAARN COc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 ZINC000015767738 568995765 /nfs/dbraw/zinc/99/57/65/568995765.db2.gz ZQEMDXPDNACWBP-UHFFFAOYSA-N 0 0 412.471 2.282 50 0 HEAARN CCOC(=O)C1=C(COC(=O)c2oc3ccc(OC)cc3c2C)NC(=O)N[C@H]1C ZINC000008388966 568996632 /nfs/dbraw/zinc/99/66/32/568996632.db2.gz VYZNDHSWEJVUPU-NSHDSACASA-N 0 0 402.403 2.425 50 0 HEAARN CCOC(=O)C1=C(COC(=O)c2c(C)noc2C)NC(=O)N[C@@H]1c1cccs1 ZINC000006083166 568996785 /nfs/dbraw/zinc/99/67/85/568996785.db2.gz UZHKOTXOVBTFTI-OAHLLOKOSA-N 0 0 405.432 2.381 50 0 HEAARN O=C(CCS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)NCc1ccccc1 ZINC000015768748 568997218 /nfs/dbraw/zinc/99/72/18/568997218.db2.gz YNNAOVILIQUWCC-UHFFFAOYSA-N 0 0 412.511 2.466 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc4cc(C)ccc4[nH]3)CC2)cc1 ZINC000038489498 568997719 /nfs/dbraw/zinc/99/77/19/568997719.db2.gz BTJNOMQMHOWHLX-UHFFFAOYSA-N 0 0 413.503 2.341 50 0 HEAARN O=C(Cc1sc(N2CCCCC2)nc1O)Nc1cccc(C(=O)N2CCC2)c1 ZINC000006086299 568998251 /nfs/dbraw/zinc/99/82/51/568998251.db2.gz IRFDASQEUZYAHO-MRXNPFEDSA-N 0 0 400.504 2.345 50 0 HEAARN O=C(Cc1sc(N2CCCCC2)nc1O)Nc1cccc(C(=O)NC2CC2)c1 ZINC000008394865 568999223 /nfs/dbraw/zinc/99/92/23/568999223.db2.gz NHTMRDCRTGVDPG-INIZCTEOSA-N 0 0 400.504 2.391 50 0 HEAARN CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1Cc1ccccc1 ZINC000008404396 569001180 /nfs/dbraw/zinc/00/11/80/569001180.db2.gz DIWGINVZAXLOCJ-LJQANCHMSA-N 0 0 414.527 2.043 50 0 HEAARN O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000008428924 569002485 /nfs/dbraw/zinc/00/24/85/569002485.db2.gz AMOYELBATGNBGG-OAHLLOKOSA-N 0 0 414.549 2.015 50 0 HEAARN O=C(CSc1nc2ccccc2[nH]1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000008457862 569004024 /nfs/dbraw/zinc/00/40/24/569004024.db2.gz RJAUEPGPKHCGHH-CYBMUJFWSA-N 0 0 405.501 2.464 50 0 HEAARN CN(C(=O)CSc1ncnc2sc3c(c21)CCCC3)[C@H]1CCS(=O)(=O)C1 ZINC000006112022 569004842 /nfs/dbraw/zinc/00/48/42/569004842.db2.gz WFMSIRCMHFJWKS-NSHDSACASA-N 0 0 411.574 2.308 50 0 HEAARN Cc1ccccc1NC(=O)CCCn1nnc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000085645615 569005481 /nfs/dbraw/zinc/00/54/81/569005481.db2.gz YCFIGVYEWUHBLT-UHFFFAOYSA-N 0 0 401.492 2.409 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)Nc1ccccn1 ZINC000085648460 569005531 /nfs/dbraw/zinc/00/55/31/569005531.db2.gz ZWAALDAXFIPNNW-UHFFFAOYSA-N 0 0 416.507 2.276 50 0 HEAARN O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccccc1 ZINC000085651942 569005800 /nfs/dbraw/zinc/00/58/00/569005800.db2.gz KIAVQQLIMZIAGI-UHFFFAOYSA-N 0 0 417.512 2.486 50 0 HEAARN Cc1ccc(-n2nc(N3CCN(S(=O)(=O)c4cccc(C)c4)CC3)ccc2=O)cc1 ZINC000085654470 569006218 /nfs/dbraw/zinc/00/62/18/569006218.db2.gz HGXYGYUGDKSQLY-UHFFFAOYSA-N 0 0 424.526 2.360 50 0 HEAARN COc1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)n(C)c2=O)cc1Cl ZINC000015786424 569007544 /nfs/dbraw/zinc/00/75/44/569007544.db2.gz IWOLDCCMWAHXJZ-UHFFFAOYSA-N 0 0 400.822 2.154 50 0 HEAARN O=C(CCn1cnc2sccc2c1=O)N[C@@H](CN1CCOCC1)c1ccccc1 ZINC000012824413 569007898 /nfs/dbraw/zinc/00/78/98/569007898.db2.gz HQXNFJSJQDCESM-SFHVURJKSA-N 0 0 412.515 2.038 50 0 HEAARN COC(=O)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)OC)cc1 ZINC000085878418 569009767 /nfs/dbraw/zinc/00/97/67/569009767.db2.gz WCRYLWTUQGBFTO-YLJYHZDGSA-N 0 0 410.378 2.411 50 0 biogenic HEAARN CCc1ccc([C@H](CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)N(C)C)cc1 ZINC000012855644 569011006 /nfs/dbraw/zinc/01/10/06/569011006.db2.gz DCRDQEFFOCJEBE-IBGZPJMESA-N 0 0 410.561 2.234 50 0 HEAARN COC(=O)C[C@H](NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)c1ccccc1 ZINC000012879445 569014325 /nfs/dbraw/zinc/01/43/25/569014325.db2.gz QHXVNJFHFOZWSO-SFHVURJKSA-N 0 0 402.472 2.162 50 0 HEAARN CN(CCc1ccncc1)C(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl ZINC000015858230 569014755 /nfs/dbraw/zinc/01/47/55/569014755.db2.gz QEQWZSHIEJZQNL-UHFFFAOYSA-N 0 0 407.879 2.116 50 0 HEAARN COc1ccc(CCNC(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)cc1 ZINC000015858602 569014957 /nfs/dbraw/zinc/01/49/57/569014957.db2.gz WLNURGIATPITAC-UHFFFAOYSA-N 0 0 416.499 2.370 50 0 biogenic HEAARN Cc1nc2ccccn2c(=O)c1Cc1nnc(SCC(=O)Nc2ccccc2)n1C ZINC000015859273 569015077 /nfs/dbraw/zinc/01/50/77/569015077.db2.gz HXNSIMFSJMBENQ-UHFFFAOYSA-N 0 0 420.498 2.453 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC3CCCCCC3)CC2)cc1 ZINC000035268845 569015736 /nfs/dbraw/zinc/01/57/36/569015736.db2.gz CYFJBALXCIEYLA-QGZVFWFLSA-N 0 0 423.579 2.229 50 0 HEAARN Cn1c2nc(OCc3ccco3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000006161097 569015934 /nfs/dbraw/zinc/01/59/34/569015934.db2.gz KRWUNTBGZFAHPD-UHFFFAOYSA-N 0 0 400.822 2.307 50 0 HEAARN C[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000006178657 569017795 /nfs/dbraw/zinc/01/77/95/569017795.db2.gz LHIBJNOKLSZCSD-NSHDSACASA-N 0 0 403.489 2.238 50 0 HEAARN COc1ccc(/C=C\C(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OC ZINC000015881864 569018747 /nfs/dbraw/zinc/01/87/47/569018747.db2.gz ANGXPIJUYJFHFJ-LWAXHKBTSA-N 0 0 424.453 2.410 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccccc3Cl)CC2)cc1 ZINC000015881638 569018839 /nfs/dbraw/zinc/01/88/39/569018839.db2.gz QZRXYPWLYQUJRM-UHFFFAOYSA-N 0 0 421.950 2.385 50 0 HEAARN C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1nc(N)nc(N(C)C)n1 ZINC000012886662 569019534 /nfs/dbraw/zinc/01/95/34/569019534.db2.gz HYEDSOIGWGDUOA-SNVBAGLBSA-N 0 0 409.479 2.208 50 0 HEAARN COc1cccc(CN(C)C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)c1OC ZINC000012888111 569019703 /nfs/dbraw/zinc/01/97/03/569019703.db2.gz JSKOJTPBDPEEDX-UHFFFAOYSA-N 0 0 401.394 2.318 50 0 HEAARN CC(=O)N1CCc2cc(NC(=O)CCNS(=O)(=O)c3ccc(C)cc3)ccc21 ZINC000012902578 569020665 /nfs/dbraw/zinc/02/06/65/569020665.db2.gz TVEMCDFKWUDNFD-UHFFFAOYSA-N 0 0 401.488 2.211 50 0 HEAARN COc1ccc(CNC(=O)COc2ccc3nc4n(c(=O)c3c2)CCC4)cc1OC ZINC000012902288 569020873 /nfs/dbraw/zinc/02/08/73/569020873.db2.gz ROHNKKNHBVIEHE-UHFFFAOYSA-N 0 0 409.442 2.055 50 0 biogenic HEAARN NC(=O)c1c2c(sc1NC(=O)CN1C(=O)NC3(CCCCCC3)C1=O)CCCC2 ZINC000012904954 569021123 /nfs/dbraw/zinc/02/11/23/569021123.db2.gz VVRQNJKOUXAGBM-UHFFFAOYSA-N 0 0 418.519 2.309 50 0 HEAARN O=C1N[C@]2(CCOc3ccccc32)C(=O)N1C[C@H](O)COc1ccc(Cl)cc1 ZINC000012917047 569022469 /nfs/dbraw/zinc/02/24/69/569022469.db2.gz HWUICWZTBIFGJT-XOBRGWDASA-N 0 0 402.834 2.310 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3C)CC2)s1 ZINC000012924213 569023480 /nfs/dbraw/zinc/02/34/80/569023480.db2.gz PKWVCRVOSMDMJD-UHFFFAOYSA-N 0 0 418.537 2.199 50 0 HEAARN CCCN(C(=O)c1c(C)onc1CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012927172 569023951 /nfs/dbraw/zinc/02/39/51/569023951.db2.gz BZIUIXLQVIPBLT-UHFFFAOYSA-N 0 0 411.462 2.083 50 0 HEAARN O=C(c1cc2n(n1)CCCO2)N1CC[C@@H](c2ccccc2Cl)S(=O)(=O)CC1 ZINC000575414528 569025032 /nfs/dbraw/zinc/02/50/32/569025032.db2.gz AGKTZFGGZODDQL-INIZCTEOSA-N 0 0 409.895 2.321 50 0 HEAARN O=C(c1cc2n(n1)CCCO2)N1CC[C@H](c2ccccc2Cl)S(=O)(=O)CC1 ZINC000575414531 569025048 /nfs/dbraw/zinc/02/50/48/569025048.db2.gz AGKTZFGGZODDQL-MRXNPFEDSA-N 0 0 409.895 2.321 50 0 HEAARN CN(Cc1cnn(Cc2ccccc2)c1)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O ZINC000012936746 569027400 /nfs/dbraw/zinc/02/74/00/569027400.db2.gz YBEXBFQFNPPOMI-NRFANRHFSA-N 0 0 403.486 2.484 50 0 HEAARN CSc1ccccc1NC(=O)Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O ZINC000012943632 569028813 /nfs/dbraw/zinc/02/88/13/569028813.db2.gz PQOYAQWWTGCEOH-UHFFFAOYSA-N 0 0 424.404 2.475 50 0 HEAARN COc1ccccc1CNC(=O)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C ZINC000012946696 569029135 /nfs/dbraw/zinc/02/91/35/569029135.db2.gz VPNIZPRTNZKXGG-GOSISDBHSA-N 0 0 401.488 2.075 50 0 HEAARN Cc1cccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1C ZINC000012949702 569029451 /nfs/dbraw/zinc/02/94/51/569029451.db2.gz LZOLUFUCPVLYOQ-UHFFFAOYSA-N 0 0 412.515 2.096 50 0 HEAARN Cc1ccc(S(=O)(=O)NC2CCN(C(=O)C3CC3)CC2)c(Br)c1 ZINC000012949901 569029452 /nfs/dbraw/zinc/02/94/52/569029452.db2.gz FEKSZCUNRPSVRF-UHFFFAOYSA-N 0 0 401.326 2.437 50 0 HEAARN CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccccc1 ZINC000022058092 569031649 /nfs/dbraw/zinc/03/16/49/569031649.db2.gz FDTBGWCEKRVLGI-VQIMIIECSA-N 0 0 415.490 2.133 50 0 HEAARN CSc1ncccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 ZINC000575607245 569032115 /nfs/dbraw/zinc/03/21/15/569032115.db2.gz YAVYVNXOXYDHBU-UHFFFAOYSA-N 0 0 401.414 2.195 50 0 HEAARN O=S(=O)(NCCn1ccnc1-c1cnccn1)c1ccccc1Br ZINC000575610758 569032454 /nfs/dbraw/zinc/03/24/54/569032454.db2.gz YCMRJSZUYIUARH-UHFFFAOYSA-N 0 0 408.281 2.081 50 0 HEAARN Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)cc12 ZINC000035325214 569032530 /nfs/dbraw/zinc/03/25/30/569032530.db2.gz NPZVJIJFZUAMDF-UHFFFAOYSA-N 0 0 403.552 2.099 50 0 HEAARN O=C(CN1CCN(C(=O)CCCCc2nc3ccccc3s2)CC1)NC1CC1 ZINC000035325185 569032531 /nfs/dbraw/zinc/03/25/31/569032531.db2.gz STTGPNKYQVZLOC-UHFFFAOYSA-N 0 0 400.548 2.432 50 0 HEAARN O=S(=O)(NC[C@@](O)(c1ccccc1)C1CCOCC1)c1ccc2c(c1)CCO2 ZINC000575614026 569032717 /nfs/dbraw/zinc/03/27/17/569032717.db2.gz 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CC[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O ZINC000035402876 569035913 /nfs/dbraw/zinc/03/59/13/569035913.db2.gz CKNYRJLJNRCZRK-INIZCTEOSA-N 0 0 418.856 2.462 50 0 HEAARN CC[C@@H](C(=O)Nc1cccc(OC)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O ZINC000035402915 569035957 /nfs/dbraw/zinc/03/59/57/569035957.db2.gz CPNDPCYGJRHMSE-IBGZPJMESA-N 0 0 413.449 2.422 50 0 HEAARN CCn1cc(-c2noc(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)n2)cn1 ZINC000575615232 569036097 /nfs/dbraw/zinc/03/60/97/569036097.db2.gz CPSFGOPVQRWCGR-UHFFFAOYSA-N 0 0 417.369 2.330 50 0 HEAARN CCn1c(=O)cc(C(=O)Nc2ccc(C)cc2Cl)c2c(=O)n(CC)c(=O)n(C)c21 ZINC000035422362 569036316 /nfs/dbraw/zinc/03/63/16/569036316.db2.gz SCLZIEJWGRFBMV-UHFFFAOYSA-N 0 0 416.865 2.116 50 0 HEAARN CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NC(C)C)C(=O)[C@@H]1CCCCN21 ZINC000035445687 569037163 /nfs/dbraw/zinc/03/71/63/569037163.db2.gz RBJABLWIJRHVHZ-SFHVURJKSA-N 0 0 400.523 2.399 50 0 HEAARN CCn1c(=O)c(=O)n(CC(=O)N2CCC(Cc3ccccc3)CC2)c2cccnc21 ZINC000035449668 569037628 /nfs/dbraw/zinc/03/76/28/569037628.db2.gz MBCFHYXEEWDLNC-UHFFFAOYSA-N 0 0 406.486 2.059 50 0 HEAARN COc1cn(CC(=O)NCc2ccc(F)cc2)c(CSc2ncccn2)cc1=O ZINC000010254897 569039286 /nfs/dbraw/zinc/03/92/86/569039286.db2.gz MBLFPZSXOTYXAP-UHFFFAOYSA-N 0 0 414.462 2.395 50 0 HEAARN COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N(C)C)cc1OC ZINC000010505526 569039303 /nfs/dbraw/zinc/03/93/03/569039303.db2.gz YZICICTUBKWHGN-MRXNPFEDSA-N 0 0 422.503 2.056 50 0 HEAARN COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N(C)C)cc1OC ZINC000010505521 569039318 /nfs/dbraw/zinc/03/93/18/569039318.db2.gz YZICICTUBKWHGN-INIZCTEOSA-N 0 0 422.503 2.056 50 0 HEAARN C[C@@H]1CN(c2ccc(NC(=O)N3C[C@H](O)[C@@H]([NH+]4CCCC4)C3)cc2F)C[C@@H](C)O1 ZINC000229363886 569040411 /nfs/dbraw/zinc/04/04/11/569040411.db2.gz QKVXCZMZKRMMMU-IPZZXCBHSA-N 0 0 406.502 2.112 50 0 HEAARN COc1ccc(-n2nc(N3CCN(C(=O)c4cccc(OC)c4)CC3)ccc2=O)cc1 ZINC000035503789 569040718 /nfs/dbraw/zinc/04/07/18/569040718.db2.gz NCXHQWRQPBIRRZ-UHFFFAOYSA-N 0 0 420.469 2.212 50 0 HEAARN C[C@@H](C(=O)NCc1cccs1)n1cccc(-c2nc(-c3cnccn3)no2)c1=O ZINC000090592167 569041537 /nfs/dbraw/zinc/04/15/37/569041537.db2.gz GWMUGJPJCPITBW-LBPRGKRZSA-N 0 0 408.443 2.294 50 0 HEAARN COc1ccc(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)c(C)c1C ZINC000090607843 569042074 /nfs/dbraw/zinc/04/20/74/569042074.db2.gz PVAKUJKPLHXHIL-UHFFFAOYSA-N 0 0 401.492 2.283 50 0 HEAARN CCOc1ccc(S(=O)(=O)NCCNc2cc(Nc3ccccn3)ncn2)cc1 ZINC000090607951 569042194 /nfs/dbraw/zinc/04/21/94/569042194.db2.gz FSLBARZWGIAKOD-UHFFFAOYSA-N 0 0 414.491 2.404 50 0 HEAARN O=C([C@H]1CSc2nccc(=O)n2C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000090609909 569042519 /nfs/dbraw/zinc/04/25/19/569042519.db2.gz MVKUAVLFMIJUID-CYBMUJFWSA-N 0 0 424.448 2.333 50 0 HEAARN COc1ccccc1CNC(=O)C(=O)NCC(O)(c1cccs1)c1cccs1 ZINC000090617613 569042912 /nfs/dbraw/zinc/04/29/12/569042912.db2.gz MPCAOBFLQNVULC-UHFFFAOYSA-N 0 0 416.524 2.487 50 0 HEAARN CC(C)Cn1c2nnc(CCC(=O)NCc3cccnc3)n2c2ccsc2c1=O ZINC000035528506 569044012 /nfs/dbraw/zinc/04/40/12/569044012.db2.gz CMLAHFIFCUNBDD-UHFFFAOYSA-N 0 0 410.503 2.406 50 0 HEAARN O=C(CC1CCN(C(=O)Nc2cccc(Cl)c2)CC1)NCCN1CCOCC1 ZINC000035528869 569044108 /nfs/dbraw/zinc/04/41/08/569044108.db2.gz QFBZUYPFPZUJLF-UHFFFAOYSA-N 0 0 408.930 2.422 50 0 HEAARN Cc1cc(C)nc(SCc2c(C(=O)N3CCOCC3)nnn2-c2ccccc2)n1 ZINC000035590688 569045466 /nfs/dbraw/zinc/04/54/66/569045466.db2.gz FNOSHOZUKIIOEG-UHFFFAOYSA-N 0 0 410.503 2.439 50 0 HEAARN CCOC(=O)C1=C(COC(=O)c2ccc(C(=O)c3ccccc3)cc2)NC(=O)NC1 ZINC000012980457 569046338 /nfs/dbraw/zinc/04/63/38/569046338.db2.gz KTXOINHFAGHTEH-UHFFFAOYSA-N 0 0 408.410 2.204 50 0 HEAARN O=C(NCc1ccnc(N2CCOCC2)c1)N1CCN(Cc2ccsc2)CC1 ZINC000012982966 569047354 /nfs/dbraw/zinc/04/73/54/569047354.db2.gz AKXRTSSMWLQZKC-UHFFFAOYSA-N 0 0 401.536 2.007 50 0 HEAARN Cc1c(Cl)cccc1NC(=O)CNC(=O)Cn1cnc2ccc(F)cc2c1=O ZINC000012989532 569047546 /nfs/dbraw/zinc/04/75/46/569047546.db2.gz RLOXZNGTQAMNDA-UHFFFAOYSA-N 0 0 402.813 2.252 50 0 HEAARN O=C(NCc1ccccc1F)c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1 ZINC000006877543 569048347 /nfs/dbraw/zinc/04/83/47/569048347.db2.gz VXGZAZINOZAEDL-FQEVSTJZSA-N 0 0 409.461 2.479 50 0 HEAARN Cc1c(C(=O)Nc2ccc(C(N)=O)cc2)sc2ncn(C[C@H]3CCCO3)c(=O)c12 ZINC000035673343 569048586 /nfs/dbraw/zinc/04/85/86/569048586.db2.gz KVFIMOZHRWGOGP-CQSZACIVSA-N 0 0 412.471 2.297 50 0 HEAARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2=NN(C)C(=O)CC2)cc1 ZINC000013008075 569049851 /nfs/dbraw/zinc/04/98/51/569049851.db2.gz NHKAOTHGZOPBDB-UHFFFAOYSA-N 0 0 414.487 2.054 50 0 HEAARN Cn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nnc1C1CC1 ZINC000013009375 569050022 /nfs/dbraw/zinc/05/00/22/569050022.db2.gz QDLAMKDTXJQQIU-UHFFFAOYSA-N 0 0 401.536 2.008 50 0 HEAARN COC(=O)c1ccc(CN(C)C(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1 ZINC000013016472 569050872 /nfs/dbraw/zinc/05/08/72/569050872.db2.gz JWTVLQWGGIXKSP-UHFFFAOYSA-N 0 0 413.503 2.451 50 0 HEAARN O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN(C(=O)c2ccco2)C1 ZINC000013022838 569051239 /nfs/dbraw/zinc/05/12/39/569051239.db2.gz ZEUOUOIZAGJCAK-HXUWFJFHSA-N 0 0 411.502 2.280 50 0 HEAARN CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccs1 ZINC000027343767 569052147 /nfs/dbraw/zinc/05/21/47/569052147.db2.gz HKCJRPFCPMZEOK-SUMWQHHRSA-N 0 0 421.519 2.194 50 0 HEAARN NC(=O)c1cccc(C[C@H]2CCN(S(=O)(=O)c3ccc(-c4cc[nH]n4)o3)C2)c1 ZINC000091604045 569053381 /nfs/dbraw/zinc/05/33/81/569053381.db2.gz CEWXUXMLASGTMD-CQSZACIVSA-N 0 0 400.460 2.022 50 0 HEAARN COc1ccc([C@@H]2OC[C@@H]3O[C@H](OC)[C@H](OCc4ccccc4)[C@H](O)[C@@H]3O2)cc1 ZINC000245238201 569055326 /nfs/dbraw/zinc/05/53/26/569055326.db2.gz GCNYNGRGHGOIDD-OGDHSWOFSA-N 0 0 402.443 2.427 50 0 biogenic HEAARN COc1cc2c(cc1OC)CN(C(=O)N[C@@H](C)c1cccc(S(N)(=O)=O)c1)CC2 ZINC000054090158 569057000 /nfs/dbraw/zinc/05/70/00/569057000.db2.gz PYAGROHZUFMXPU-ZDUSSCGKSA-N 0 0 419.503 2.180 50 0 HEAARN C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CCCC1 ZINC000006461640 569057304 /nfs/dbraw/zinc/05/73/04/569057304.db2.gz MOGZCQCLHLJDHY-OAHLLOKOSA-N 0 0 408.520 2.465 50 0 HEAARN CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)NCC(F)(F)F ZINC000006464786 569057853 /nfs/dbraw/zinc/05/78/53/569057853.db2.gz PESQKUBYDOSUDB-ZDUSSCGKSA-N 0 0 406.426 2.068 50 0 HEAARN COc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1Cl ZINC000089457533 569060649 /nfs/dbraw/zinc/06/06/49/569060649.db2.gz GXJDWXJVJHWUPI-UHFFFAOYSA-N 0 0 423.853 2.085 50 0 HEAARN O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(C[C@@H](O)c2ccccc2F)CC1 ZINC000026923347 569060904 /nfs/dbraw/zinc/06/09/04/569060904.db2.gz NGOBSCSPAQEEPD-OAQYLSRUSA-N 0 0 404.507 2.354 50 0 HEAARN CCOC(=O)CN(CCCOC)CC(=O)N1CCS[C@@H]1c1ccc(OC)cc1 ZINC000035843571 569062412 /nfs/dbraw/zinc/06/24/12/569062412.db2.gz IMKPMHOXJBEFJA-HXUWFJFHSA-N 0 0 410.536 2.171 50 0 HEAARN CCOC(=O)CN(CCCOC)CC(=O)N1CCS[C@H]1c1ccc(OC)cc1 ZINC000035843572 569062457 /nfs/dbraw/zinc/06/24/57/569062457.db2.gz IMKPMHOXJBEFJA-FQEVSTJZSA-N 0 0 410.536 2.171 50 0 HEAARN CC(C)(C)NS(=O)(=O)c1ccc2c(c1)N(Cc1noc(C3CCC3)n1)C(=O)CO2 ZINC000064450743 569062612 /nfs/dbraw/zinc/06/26/12/569062612.db2.gz QMUBRRLVEODEAS-UHFFFAOYSA-N 0 0 420.491 2.340 50 0 HEAARN CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ncccn3)C[C@H]12 ZINC000035871225 569064050 /nfs/dbraw/zinc/06/40/50/569064050.db2.gz GRUSEOVVSTVVLV-DOTOQJQBSA-N 0 0 405.424 2.499 50 0 HEAARN COc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1S(=O)(=O)NC1CC1 ZINC000006536880 569064437 /nfs/dbraw/zinc/06/44/37/569064437.db2.gz GKXZGFAWOQYHLZ-UHFFFAOYSA-N 0 0 407.419 2.315 50 0 HEAARN O=C(Nc1ccccc1)N1CCO[C@H](CN2CCCN(C(=O)c3ccco3)CC2)C1 ZINC000035881860 569064515 /nfs/dbraw/zinc/06/45/15/569064515.db2.gz DUVBVQJPWKQLQF-LJQANCHMSA-N 0 0 412.490 2.360 50 0 HEAARN O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc2ccccc2c1 ZINC000006540258 569064529 /nfs/dbraw/zinc/06/45/29/569064529.db2.gz DCQACGUIBJPVIL-UHFFFAOYSA-N 0 0 411.483 2.425 50 0 HEAARN CCOC(=O)CN1C(=O)N(CC(=O)OCC)C(c2ccccc2)(c2ccccc2)C1=O ZINC000006546469 569064818 /nfs/dbraw/zinc/06/48/18/569064818.db2.gz PYEWXOLVEZYTRC-UHFFFAOYSA-N 0 0 424.453 2.321 50 0 HEAARN CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000006553398 569065550 /nfs/dbraw/zinc/06/55/50/569065550.db2.gz ZTUKYCNBKKIPTK-UHFFFAOYSA-N 0 0 419.478 2.321 50 0 HEAARN Cc1ccccc1OCC(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)c(=O)n2C ZINC000064526186 569065791 /nfs/dbraw/zinc/06/57/91/569065791.db2.gz JMHCGOQTWIEAPQ-UHFFFAOYSA-N 0 0 422.485 2.163 50 0 HEAARN COc1ccc(CC(=O)NC2CCCCCCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000007971175 569065890 /nfs/dbraw/zinc/06/58/90/569065890.db2.gz GEPISIQGYVZYKE-UHFFFAOYSA-N 0 0 424.563 2.488 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC1=NCCS1 ZINC000006566078 569066244 /nfs/dbraw/zinc/06/62/44/569066244.db2.gz VBSYDSTYDSKXLS-UHFFFAOYSA-N 0 0 417.512 2.279 50 0 HEAARN Cc1ccc(Cn2c(=O)c(N3CCN(C(=O)NC(C)C)CC3)nc3cccnc32)cc1 ZINC000064567576 569067401 /nfs/dbraw/zinc/06/74/01/569067401.db2.gz XHXDDEOMWNAJED-UHFFFAOYSA-N 0 0 420.517 2.388 50 0 HEAARN CCN1C2=C(C(=O)N(CC(=O)NCc3ccco3)C2)[C@@H](c2ccc(C)cc2)NC1=O ZINC000035966892 569069238 /nfs/dbraw/zinc/06/92/38/569069238.db2.gz OKKINOJUZAGIJV-HXUWFJFHSA-N 0 0 408.458 2.087 50 0 HEAARN COc1cc(C)c(NC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1OC ZINC000089570515 569070416 /nfs/dbraw/zinc/07/04/16/569070416.db2.gz MNBKXQDIAOHUGS-QGZVFWFLSA-N 0 0 404.488 2.337 50 0 HEAARN Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC(=O)NC[C@H]3C)csc2C1 ZINC000426412789 569072758 /nfs/dbraw/zinc/07/27/58/569072758.db2.gz SOYPVAUPLRARKA-GFCCVEGCSA-N 0 0 402.520 2.262 50 0 HEAARN COc1cccc(-c2noc(CCCC(=O)N3CCN(c4cnccn4)CC3)n2)c1 ZINC000426440246 569073037 /nfs/dbraw/zinc/07/30/37/569073037.db2.gz GVSNDTIGNNTZKW-UHFFFAOYSA-N 0 0 408.462 2.207 50 0 HEAARN Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CC[C@@H](CS(N)(=O)=O)C3)c2c1 ZINC000426515756 569073326 /nfs/dbraw/zinc/07/33/26/569073326.db2.gz QXDSEZLVEOZKTF-OAHLLOKOSA-N 0 0 410.499 2.356 50 0 HEAARN Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC(C(N)=O)CC3)csc2C1 ZINC000426701708 569073901 /nfs/dbraw/zinc/07/39/01/569073901.db2.gz UXDPZPWCLNGYPD-UHFFFAOYSA-N 0 0 402.520 2.249 50 0 HEAARN C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1 ZINC000035999719 569074868 /nfs/dbraw/zinc/07/48/68/569074868.db2.gz NYOQWZIKGQENGT-CQSZACIVSA-N 0 0 405.458 2.119 50 0 HEAARN Cc1c2ccc(O)cc2oc(=O)c1CC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000006623947 569075348 /nfs/dbraw/zinc/07/53/48/569075348.db2.gz HUOQWTCIUGCGIA-CABCVRRESA-N 0 0 406.438 2.157 50 0 biogenic HEAARN Cc1cc(O)c2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1 ZINC000006624262 569075539 /nfs/dbraw/zinc/07/55/39/569075539.db2.gz FFRHJQOTBHWMEG-CVEARBPZSA-N 0 0 420.465 2.466 50 0 biogenic HEAARN CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)cc1 ZINC000036007958 569076159 /nfs/dbraw/zinc/07/61/59/569076159.db2.gz XCCCQVIZSMMISV-UHFFFAOYSA-N 0 0 403.504 2.030 50 0 HEAARN COC[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000006639422 569077768 /nfs/dbraw/zinc/07/77/68/569077768.db2.gz UHPSMNAHTDMRQT-INIZCTEOSA-N 0 0 418.515 2.231 50 0 HEAARN C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)C1=O ZINC000006649122 569079984 /nfs/dbraw/zinc/07/99/84/569079984.db2.gz WUBUSVFBKMXCER-IBGZPJMESA-N 0 0 414.443 2.198 50 0 HEAARN CC(C)C[C@H]1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N(CC2CC2)C1=O ZINC000036038459 569080514 /nfs/dbraw/zinc/08/05/14/569080514.db2.gz XLJNVDIVMIEROR-LJQANCHMSA-N 0 0 405.564 2.424 50 0 HEAARN CCc1ccc(CN(C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1 ZINC000006652739 569082168 /nfs/dbraw/zinc/08/21/68/569082168.db2.gz PDWKBUOXKRXRBD-UHFFFAOYSA-N 0 0 420.513 2.055 50 0 HEAARN O=C(Nc1nnc(-c2ccccc2)o1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000006653887 569082764 /nfs/dbraw/zinc/08/27/64/569082764.db2.gz OAWHQIFBWJGNRQ-AWEZNQCLSA-N 0 0 406.398 2.499 50 0 HEAARN Cc1cc(O[C@H](C)C(=O)NCCCN2CCCC2=O)c2c3c(c(=O)oc2c1)CCC3 ZINC000006660139 569084145 /nfs/dbraw/zinc/08/41/45/569084145.db2.gz DEISKEMGZKZKPI-OAHLLOKOSA-N 0 0 412.486 2.486 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cccc2ncccc21 ZINC000036056152 569084509 /nfs/dbraw/zinc/08/45/09/569084509.db2.gz GLSIYCNKIGAWOE-UHFFFAOYSA-N 0 0 416.528 2.241 50 0 HEAARN COCC(=O)N1C[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(OC)cc2OC)C1 ZINC000036059840 569085068 /nfs/dbraw/zinc/08/50/68/569085068.db2.gz JXLKHBHJOIMEFE-PMACEKPBSA-N 0 0 412.486 2.209 50 0 HEAARN COc1ccc(C2(CNC(=O)N[C@H](C(=O)NC3CC3)C(C)C)CCOCC2)cc1 ZINC000006662564 569085603 /nfs/dbraw/zinc/08/56/03/569085603.db2.gz GXAVAIPUKPTNDL-IBGZPJMESA-N 0 0 403.523 2.346 50 0 HEAARN CC(C)(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000006673183 569087203 /nfs/dbraw/zinc/08/72/03/569087203.db2.gz BLVKDGVSTBJERG-STQMWFEESA-N 0 0 410.517 2.105 50 0 HEAARN CC(C)(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000006673189 569087238 /nfs/dbraw/zinc/08/72/38/569087238.db2.gz BLVKDGVSTBJERG-QWHCGFSZSA-N 0 0 410.517 2.105 50 0 HEAARN Cc1ccc(Cn2c(=O)c(C(=O)NCc3ccco3)nn(-c3ccccc3)c2=O)cc1 ZINC000036085984 569087841 /nfs/dbraw/zinc/08/78/41/569087841.db2.gz AUDJZNGJARVLKC-UHFFFAOYSA-N 0 0 416.437 2.274 50 0 HEAARN O=C(NCc1ccco1)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(F)c2)c1=O ZINC000036086087 569087859 /nfs/dbraw/zinc/08/78/59/569087859.db2.gz OPCZGVYRBSBJRG-UHFFFAOYSA-N 0 0 420.400 2.105 50 0 HEAARN Cc1ccc(-n2nc(C(=O)NCC3CC3)c(=O)n(Cc3ccccc3F)c2=O)cc1C ZINC000036086283 569087923 /nfs/dbraw/zinc/08/79/23/569087923.db2.gz WEFYCQAPGLBHRC-UHFFFAOYSA-N 0 0 422.460 2.338 50 0 HEAARN CCN(CC)C(=O)c1nn(-c2ccc(C)cc2)c(=O)n(Cc2ccccc2F)c1=O ZINC000036086582 569088144 /nfs/dbraw/zinc/08/81/44/569088144.db2.gz PFJSADVMUZYPMW-UHFFFAOYSA-N 0 0 410.449 2.372 50 0 HEAARN Cc1cc(C)cc(-n2nc(C(=O)NC3CC3)c(=O)n(Cc3ccccc3F)c2=O)c1 ZINC000036093977 569089585 /nfs/dbraw/zinc/08/95/85/569089585.db2.gz JRZLDSSBEUPBOY-UHFFFAOYSA-N 0 0 408.433 2.091 50 0 HEAARN Cn1ncc2c3ccccc3n(CC(=O)N3CCN(c4ccccc4F)CC3)c2c1=O ZINC000064775835 569093699 /nfs/dbraw/zinc/09/36/99/569093699.db2.gz KFBCEDOYYIWCCE-UHFFFAOYSA-N 0 0 419.460 2.376 50 0 HEAARN COc1ccc([C@@H]2OC(Cn3nnc4ccccc43)=NN2C(C)=O)c(OC)c1OC ZINC000064819882 569102230 /nfs/dbraw/zinc/10/22/30/569102230.db2.gz UQKYAWCMDDQQLC-FQEVSTJZSA-N 0 0 411.418 2.348 50 0 HEAARN O=C(NCCc1ccccc1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000006739019 569105706 /nfs/dbraw/zinc/10/57/06/569105706.db2.gz LPVKZMWELXAJEJ-MSOLQXFVSA-N 0 0 415.540 2.339 50 0 HEAARN Cc1onc2c1c(-c1ccc(Cl)cc1)nn(CC(=O)NC[C@H]1CCCO1)c2=O ZINC000064842086 569106993 /nfs/dbraw/zinc/10/69/93/569106993.db2.gz OZHWKPSBDWBRAU-CQSZACIVSA-N 0 0 402.838 2.309 50 0 HEAARN COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccnc3)C2)cc(OC)c1 ZINC000006745791 569108326 /nfs/dbraw/zinc/10/83/26/569108326.db2.gz PLDQZEZETDCVEQ-CQSZACIVSA-N 0 0 405.476 2.138 50 0 HEAARN CC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)CC1 ZINC000006749032 569108958 /nfs/dbraw/zinc/10/89/58/569108958.db2.gz RARMOHNLQYGARE-UHFFFAOYSA-N 0 0 417.531 2.187 50 0 HEAARN CCNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21 ZINC000064861393 569109445 /nfs/dbraw/zinc/10/94/45/569109445.db2.gz FWKBMZNBRVUHBN-UHFFFAOYSA-N 0 0 414.531 2.290 50 0 HEAARN COc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1 ZINC000006754164 569110923 /nfs/dbraw/zinc/11/09/23/569110923.db2.gz DXYXVWWGEXIRHM-UHFFFAOYSA-N 0 0 408.462 2.054 50 0 aggregator HEAARN CCC(=O)N1CCC([C@@H](NC(=O)c2ccc(OC)cc2)C(=O)N2CCCC2)CC1 ZINC000036210595 569111149 /nfs/dbraw/zinc/11/11/49/569111149.db2.gz VFUAHBWDWHTRCO-HXUWFJFHSA-N 0 0 401.507 2.065 50 0 HEAARN COCCCNC(=O)[C@H](NC(=O)c1ccccc1C)C1CCN(C(=O)C(C)C)CC1 ZINC000036210695 569111159 /nfs/dbraw/zinc/11/11/59/569111159.db2.gz LJVXIKXBIHDVOL-HXUWFJFHSA-N 0 0 417.550 2.141 50 0 HEAARN CC[C@H](C)NC(=O)[C@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)C2CC2)CC1 ZINC000036211110 569112538 /nfs/dbraw/zinc/11/25/38/569112538.db2.gz JSBKFCAPKJEETM-MGPUTAFESA-N 0 0 415.534 2.357 50 0 HEAARN COCCCNC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)C(C)C)CC1 ZINC000036213303 569112558 /nfs/dbraw/zinc/11/25/58/569112558.db2.gz KTYKRCIWPYMWDM-FQEVSTJZSA-N 0 0 417.550 2.141 50 0 HEAARN CC(C)CNC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)NC(C)C)CC1 ZINC000036213846 569112904 /nfs/dbraw/zinc/11/29/04/569112904.db2.gz RQIORJYBYKBSSO-KRWDZBQOSA-N 0 0 408.568 2.449 50 0 HEAARN Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3nccnc32)c1 ZINC000064874296 569114217 /nfs/dbraw/zinc/11/42/17/569114217.db2.gz PBVIPRPNDPEHSX-UHFFFAOYSA-N 0 0 415.453 2.257 50 0 HEAARN COc1ccc(NC(=O)CN2CCN(Cc3ccc(F)cc3)C(=O)C2=O)cc1Cl ZINC000064888573 569115574 /nfs/dbraw/zinc/11/55/74/569115574.db2.gz FFBTUKSLWTYNEZ-UHFFFAOYSA-N 0 0 419.840 2.297 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)Nc1ccc(Cl)cc1 ZINC000064889296 569115650 /nfs/dbraw/zinc/11/56/50/569115650.db2.gz BSKHGGCHRKFWPO-UHFFFAOYSA-N 0 0 407.883 2.364 50 0 HEAARN COc1ccc(NC(=O)CCn2nc(C(=O)N3CCc4ccccc43)ccc2=O)cc1 ZINC000064891617 569117553 /nfs/dbraw/zinc/11/75/53/569117553.db2.gz RUGCKCCUIVYNCF-UHFFFAOYSA-N 0 0 418.453 2.484 50 0 HEAARN Cc1nc2c(c(C)c1CCC(=O)NCc1ccccc1Cl)c(=O)n(C)c(=O)n2C ZINC000006772804 569118091 /nfs/dbraw/zinc/11/80/91/569118091.db2.gz HAYXKROIMJPGHH-UHFFFAOYSA-N 0 0 414.893 2.151 50 0 HEAARN CC(=O)c1cccc(NC(=O)CCc2c(C)nc3c(c2C)c(=O)n(C)c(=O)n3C)c1 ZINC000006772902 569118548 /nfs/dbraw/zinc/11/85/48/569118548.db2.gz MYXKLEZYEHKAPC-UHFFFAOYSA-N 0 0 408.458 2.023 50 0 HEAARN O=C(NCC1CC1)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036254537 569120104 /nfs/dbraw/zinc/12/01/04/569120104.db2.gz PGDLPWHOQDTQHL-OAQYLSRUSA-N 0 0 413.518 2.258 50 0 HEAARN COCCNC(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1 ZINC000064930795 569124298 /nfs/dbraw/zinc/12/42/98/569124298.db2.gz FDPGEADNBLCFGV-LBPRGKRZSA-N 0 0 419.463 2.012 50 0 HEAARN COCCN(C[C@H]1CN(C[C@@H](O)Cc2ccccc2)CCO1)C(=O)c1ccccc1 ZINC000169679002 569126627 /nfs/dbraw/zinc/12/66/27/569126627.db2.gz ZFPHUTIURXRJMP-XZOQPEGZSA-N 0 0 412.530 2.080 50 0 HEAARN COc1cc(NC(=O)Cn2nc3c4c(C)c(C)sc4ncn3c2=O)cc(OC)c1 ZINC000064945513 569128007 /nfs/dbraw/zinc/12/80/07/569128007.db2.gz WZZSEPSGAQGYNA-UHFFFAOYSA-N 0 0 413.459 2.378 50 0 HEAARN CC(C)c1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)NCc3ccco3)n2)cc1 ZINC000064943908 569128107 /nfs/dbraw/zinc/12/81/07/569128107.db2.gz JZRDLOWKYARVCG-UHFFFAOYSA-N 0 0 415.471 2.109 50 0 HEAARN CCOC(=O)C1CCN(C(=O)[C@H](C)n2nc(CC)n3c4ccoc4cc3c2=O)CC1 ZINC000006807382 569131658 /nfs/dbraw/zinc/13/16/58/569131658.db2.gz LEXIVXSIBNYIGC-ZDUSSCGKSA-N 0 0 414.462 2.167 50 0 HEAARN COc1cccc(CNC(=O)CCCn2ncn3c4ccoc4cc3c2=O)c1OC ZINC000006807635 569131764 /nfs/dbraw/zinc/13/17/64/569131764.db2.gz AMBZCMQLQVEVDB-UHFFFAOYSA-N 0 0 410.430 2.356 50 0 HEAARN O=C(Nc1ccc(F)cc1)N1CCN([C@H](C(=O)N2CCOCC2)C2CCCC2)CC1 ZINC000036310735 569131954 /nfs/dbraw/zinc/13/19/54/569131954.db2.gz RHRFCHVSVQCWCW-FQEVSTJZSA-N 0 0 418.513 2.393 50 0 HEAARN Cc1ccc2c(=O)c(C(=O)N3CCCC3)cn(CC(=O)NCc3ccc(F)cc3)c2n1 ZINC000064963749 569136958 /nfs/dbraw/zinc/13/69/58/569136958.db2.gz WUVKLPRIJJRACT-UHFFFAOYSA-N 0 0 422.460 2.396 50 0 HEAARN Cc1ccc(NC(=O)N2CC(=O)N(CC(=O)N3CCN(C)CC3)c3ccccc32)cc1 ZINC000064971434 569138267 /nfs/dbraw/zinc/13/82/67/569138267.db2.gz QARLBBFUCJHSDD-UHFFFAOYSA-N 0 0 421.501 2.154 50 0 HEAARN C[C@H]1CCCC[C@H]1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C ZINC000006818729 569138979 /nfs/dbraw/zinc/13/89/79/569138979.db2.gz YBDOMOCKDBXDPO-WMLDXEAASA-N 0 0 421.563 2.256 50 0 HEAARN COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc(OC)c1OC ZINC000006818921 569138991 /nfs/dbraw/zinc/13/89/91/569138991.db2.gz RGQIWGYWDQLQKF-UHFFFAOYSA-N 0 0 423.491 2.088 50 0 HEAARN COc1ccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c(OC)c1 ZINC000006818978 569139102 /nfs/dbraw/zinc/13/91/02/569139102.db2.gz MSJSDPYKPJKLNT-UHFFFAOYSA-N 0 0 407.492 2.103 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1 ZINC000006818926 569139131 /nfs/dbraw/zinc/13/91/31/569139131.db2.gz FXKBNVBSCDPAGB-UHFFFAOYSA-N 0 0 405.476 2.239 50 0 HEAARN COc1cccc(CNC(=O)CCc2c(C)nn(-c3ccc4nncn4n3)c2C)c1 ZINC000064977570 569140001 /nfs/dbraw/zinc/14/00/01/569140001.db2.gz GPJAZDKQOANIOM-UHFFFAOYSA-N 0 0 405.462 2.184 50 0 HEAARN Cc1cccc(-c2nnc3sc(NC(=O)CN4C(=O)c5ccccc5C4=O)nn32)c1 ZINC000064980502 569141529 /nfs/dbraw/zinc/14/15/29/569141529.db2.gz XLOGCAHSTGGQTG-UHFFFAOYSA-N 0 0 418.438 2.396 50 0 HEAARN CC(C)CCN1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O ZINC000036356906 569148605 /nfs/dbraw/zinc/14/86/05/569148605.db2.gz IXGODGJWLCFXEX-MRXNPFEDSA-N 0 0 407.536 2.304 50 0 HEAARN CC(C)c1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1 ZINC000036357131 569148786 /nfs/dbraw/zinc/14/87/86/569148786.db2.gz LNDJPXNHMOFAGF-LJQANCHMSA-N 0 0 415.515 2.328 50 0 HEAARN COc1ccc(S(=O)(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1 ZINC000064991537 569149062 /nfs/dbraw/zinc/14/90/62/569149062.db2.gz NNJVPRFILWGLAB-UHFFFAOYSA-N 0 0 422.463 2.417 50 0 HEAARN O=C(COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O)NC1CC1 ZINC000036359945 569151712 /nfs/dbraw/zinc/15/17/12/569151712.db2.gz XZKJCVIAUOXKKU-UHFFFAOYSA-N 0 0 417.893 2.273 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(COc2ccc(C(=O)N3COCC3(C)C)cc2)o1 ZINC000036365655 569152257 /nfs/dbraw/zinc/15/22/57/569152257.db2.gz GQTSLLWUEAETKQ-UHFFFAOYSA-N 0 0 408.476 2.317 50 0 HEAARN CC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc21 ZINC000065021076 569154283 /nfs/dbraw/zinc/15/42/83/569154283.db2.gz ODKDQTAQFAPWQL-UHFFFAOYSA-N 0 0 422.547 2.494 50 0 HEAARN CC(C)n1c(=O)cc(N2CCN(C(=O)c3ccccc3F)CC2)n(C(C)C)c1=O ZINC000065024355 569155342 /nfs/dbraw/zinc/15/53/42/569155342.db2.gz ULYKYGDARHUFNQ-UHFFFAOYSA-N 0 0 402.470 2.273 50 0 HEAARN Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)cc1 ZINC000065032480 569157736 /nfs/dbraw/zinc/15/77/36/569157736.db2.gz DUUFCOBDRRNLPN-UHFFFAOYSA-N 0 0 417.512 2.045 50 0 HEAARN Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000036383856 569158874 /nfs/dbraw/zinc/15/88/74/569158874.db2.gz SVXITKCAPZLAEE-UHFFFAOYSA-N 0 0 405.502 2.245 50 0 HEAARN CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)CC1 ZINC000006866985 569159645 /nfs/dbraw/zinc/15/96/45/569159645.db2.gz ARYMEFBMMCIQAE-HUUCEWRRSA-N 0 0 421.563 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Cn1c(=O)c(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc2cccnc21 ZINC000065113310 569180750 /nfs/dbraw/zinc/18/07/50/569180750.db2.gz NJZOPPGIDNKYOY-UHFFFAOYSA-N 0 0 417.391 2.310 50 0 HEAARN CCc1ccc(CNC(=O)c2nnc(-c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc1 ZINC000065114020 569180943 /nfs/dbraw/zinc/18/09/43/569180943.db2.gz BIDQMQBBRKAGHG-UHFFFAOYSA-N 0 0 414.487 2.479 50 0 HEAARN O=c1n2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2nn1Cc1ccccc1 ZINC000065129277 569181755 /nfs/dbraw/zinc/18/17/55/569181755.db2.gz LIHHNQWFKVCHSB-UHFFFAOYSA-N 0 0 420.494 2.291 50 0 HEAARN COc1ccc(NC(=O)Cn2ncc3c(c2=O)N(C(C)C)C(=O)CS3)cc1Cl ZINC000065132617 569182698 /nfs/dbraw/zinc/18/26/98/569182698.db2.gz DVUDLSJGOWXTSG-UHFFFAOYSA-N 0 0 422.894 2.391 50 0 HEAARN O=C(Cn1ncc2c(c1=O)N(CC1CC1)C(=O)CS2)NCc1ccccc1Cl ZINC000065132772 569182843 /nfs/dbraw/zinc/18/28/43/569182843.db2.gz OEBLCSNCIWVADV-UHFFFAOYSA-N 0 0 418.906 2.062 50 0 HEAARN Cc1nn(Cc2ccc(C(=O)NCc3ccco3)cc2)c(C)c1S(=O)(=O)N(C)C ZINC000065138372 569183743 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COc1ccc(C)cc1NC(=O)Cn1nc(-c2nc(-c3ccncc3)no2)ccc1=O ZINC000065197636 569193138 /nfs/dbraw/zinc/19/31/38/569193138.db2.gz UMPCYWNYVXHTSU-UHFFFAOYSA-N 0 0 418.413 2.311 50 0 HEAARN O=C(CN1N=C(C(=O)Nc2ccc(F)cc2)CCC1=O)Nc1ccc2c(c1)OCO2 ZINC000065197793 569193140 /nfs/dbraw/zinc/19/31/40/569193140.db2.gz DQLNZIJSPSVVIW-UHFFFAOYSA-N 0 0 412.377 2.110 50 0 HEAARN O=C(N1CCN(c2nc(CN3CCOCC3)cs2)CC1)C1(c2ccccc2)CC1 ZINC000065200441 569193786 /nfs/dbraw/zinc/19/37/86/569193786.db2.gz OSCYNJSTYMLYNL-UHFFFAOYSA-N 0 0 412.559 2.356 50 0 HEAARN CC(=O)N1CCc2cc(N3C[C@@H](C(=O)Nc4ccc5c(c4)OCCO5)CC3=O)ccc21 ZINC000065195181 569194006 /nfs/dbraw/zinc/19/40/06/569194006.db2.gz GWVLHSKJIBTPJH-INIZCTEOSA-N 0 0 421.453 2.358 50 0 HEAARN COC(=O)c1ccc(NC(=O)Cn2nc3cc(C)nc(-c4ccccc4)n3c2=O)cc1 ZINC000065196484 569194735 /nfs/dbraw/zinc/19/47/35/569194735.db2.gz ZTDFAYASQITBCM-UHFFFAOYSA-N 0 0 417.425 2.292 50 0 HEAARN COc1ccc(NC(=O)Cn2ccnc2-c2ccnc(N3CCOCC3)c2)cc1OC ZINC000065220563 569198086 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ZINC000065245508 569205353 /nfs/dbraw/zinc/20/53/53/569205353.db2.gz OSLDUZSZSSBMIC-UHFFFAOYSA-N 0 0 409.442 2.047 50 0 HEAARN Cc1c(S(=O)(=O)NC[C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)cnn1C ZINC000036614745 569206728 /nfs/dbraw/zinc/20/67/28/569206728.db2.gz NFZMTEDISYAOKX-SNVBAGLBSA-N 0 0 405.446 2.436 50 0 HEAARN CCOc1ccc(CN2CCN(S(=O)(=O)c3cn(C(F)F)nc3C)CC2)cc1 ZINC000036614963 569206812 /nfs/dbraw/zinc/20/68/12/569206812.db2.gz OIUFXPUOIHRFNP-UHFFFAOYSA-N 0 0 414.478 2.492 50 0 HEAARN Cc1cc(C(F)(F)F)nn1C[C@@H](C)CNS(=O)(=O)c1cnn(C(F)F)c1 ZINC000036614959 569206891 /nfs/dbraw/zinc/20/68/91/569206891.db2.gz AQUTWWNYAAJLEV-QMMMGPOBSA-N 0 0 401.361 2.417 50 0 HEAARN CCOc1cccc(CNC(=O)c2nc3c(cnn3C)c(N3CCSCC3)n2)c1 ZINC000065257204 569208726 /nfs/dbraw/zinc/20/87/26/569208726.db2.gz KQYPYDUXMDFLJI-UHFFFAOYSA-N 0 0 412.519 2.245 50 0 HEAARN O=C(NCc1ccncc1)[C@H]1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2 ZINC000065259756 569210812 /nfs/dbraw/zinc/21/08/12/569210812.db2.gz VMMXQGUJDHELCJ-LJQANCHMSA-N 0 0 414.531 2.364 50 0 biogenic HEAARN CC(C)n1cc2c(n1)n(CCC(=O)NC[C@H]1CCCO1)c(=O)cc2C(F)(F)F ZINC000036621566 569211862 /nfs/dbraw/zinc/21/18/62/569211862.db2.gz LMBKDUKRWZIQHY-GFCCVEGCSA-N 0 0 400.401 2.483 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)c1c3c(sc1-n1cnnn1)CCC3)CC2 ZINC000524732471 569212735 /nfs/dbraw/zinc/21/27/35/569212735.db2.gz HFDUPZWBWLJTRF-UHFFFAOYSA-N 0 0 411.487 2.428 50 0 HEAARN Cc1n[nH]c(C)c1CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21 ZINC000524732897 569212789 /nfs/dbraw/zinc/21/27/89/569212789.db2.gz YHEMKZUIVJDKKL-NRFANRHFSA-N 0 0 415.453 2.458 50 0 HEAARN Cn1ccnc1[C@H](NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)c1ccccc1 ZINC000524734605 569213683 /nfs/dbraw/zinc/21/36/83/569213683.db2.gz UYJOIWJGCWFDJO-LJQANCHMSA-N 0 0 403.442 2.132 50 0 HEAARN CC(C)CNC(=O)[C@@H]1CCc2nc(N3CCN(C(=O)C4CCC4)CC3)sc2C1 ZINC000065273808 569214746 /nfs/dbraw/zinc/21/47/46/569214746.db2.gz HSQGWMHZYNGPTN-MRXNPFEDSA-N 0 0 404.580 2.469 50 0 HEAARN Cc1nnc2cc(N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cnn12 ZINC000065282399 569216365 /nfs/dbraw/zinc/21/63/65/569216365.db2.gz RIDMQCBAVOAMTH-UHFFFAOYSA-N 0 0 400.508 2.067 50 0 HEAARN O=C(CSc1nnc2n1CCCCC2)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000007081565 569217432 /nfs/dbraw/zinc/21/74/32/569217432.db2.gz XTNAUTKNXSQCFW-HNNXBMFYSA-N 0 0 412.581 2.055 50 0 HEAARN C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O ZINC000007088392 569217630 /nfs/dbraw/zinc/21/76/30/569217630.db2.gz XJYXFXWNZFXQKV-QFIPXVFZSA-N 0 0 406.442 2.219 50 0 HEAARN CCCc1cc(N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)nc2nncn21 ZINC000065312094 569221234 /nfs/dbraw/zinc/22/12/34/569221234.db2.gz FZHXNGLPECHUGY-UHFFFAOYSA-N 0 0 410.478 2.056 50 0 HEAARN O=C(NCc1ccccn1)C1CCN(c2cnn(Cc3ccccc3)c(=O)c2)CC1 ZINC000065311445 569221463 /nfs/dbraw/zinc/22/14/63/569221463.db2.gz LMXYGMPUJYHWHG-UHFFFAOYSA-N 0 0 403.486 2.219 50 0 HEAARN Cn1c(CCNC(=O)C2CCN(c3nnc4ccccn43)CC2)nc2ccccc21 ZINC000065312448 569221568 /nfs/dbraw/zinc/22/15/68/569221568.db2.gz MYQJACFATUDJNF-UHFFFAOYSA-N 0 0 403.490 2.191 50 0 HEAARN CCC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NCc2cccnc2)CC3)CC1 ZINC000065313377 569222496 /nfs/dbraw/zinc/22/24/96/569222496.db2.gz YVFDOCNXOFOZBR-INIZCTEOSA-N 0 0 413.547 2.018 50 0 HEAARN CCOC(=O)CSc1nc2ccc(Br)cc2c(=O)n1CCOC ZINC000007136923 569225656 /nfs/dbraw/zinc/22/56/56/569225656.db2.gz VBCLYHAEUDJZPX-UHFFFAOYSA-N 0 0 401.282 2.461 50 0 HEAARN CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCN1Cc2cc(F)ccc2OCC1=O ZINC000238861553 569226197 /nfs/dbraw/zinc/22/61/97/569226197.db2.gz KTYCAYUJFIUJKJ-MRXNPFEDSA-N 0 0 421.469 2.062 50 0 HEAARN C[C@H]1CCc2c(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)csc2C1 ZINC000007141373 569226206 /nfs/dbraw/zinc/22/62/06/569226206.db2.gz KXJPGMCLKMIIHJ-NSHDSACASA-N 0 0 408.501 2.316 50 0 HEAARN O=S(=O)(NCCn1ccc(-c2cnccn2)n1)c1ccccc1Br ZINC000238847261 569226218 /nfs/dbraw/zinc/22/62/18/569226218.db2.gz IPJKATXVDZWFPR-UHFFFAOYSA-N 0 0 408.281 2.081 50 0 HEAARN O=C(NCc1nnc2ccc(-c3ccsc3)nn21)c1cnn(-c2ccccc2)n1 ZINC000238877329 569227169 /nfs/dbraw/zinc/22/71/69/569227169.db2.gz OJQLJTITLDRJHT-UHFFFAOYSA-N 0 0 402.443 2.364 50 0 HEAARN CC(=O)N[C@H]1[C@@H](O)[C@@H]2O[C@@H](c3ccco3)OC[C@H]2O[C@H]1Oc1ccccc1Cl ZINC000238900287 569227852 /nfs/dbraw/zinc/22/78/52/569227852.db2.gz IOTAOIMWBQMEAL-MJJLTSLDSA-N 0 0 409.822 2.017 50 0 HEAARN Cc1cccc(C)c1NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1 ZINC000007219914 569229300 /nfs/dbraw/zinc/22/93/00/569229300.db2.gz WSMKUPQBMHUXKL-UHFFFAOYSA-N 0 0 421.544 2.450 50 0 HEAARN COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nnc(C(F)(F)F)n1C ZINC000007293918 569232562 /nfs/dbraw/zinc/23/25/62/569232562.db2.gz ALRFOZBYBVQLHI-LBPRGKRZSA-N 0 0 414.409 2.053 50 0 HEAARN C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnnn1-c1ccc(O)cc1 ZINC000007293806 569232626 /nfs/dbraw/zinc/23/26/26/569232626.db2.gz IOGLCPRTNLJSCF-GFCCVEGCSA-N 0 0 410.459 2.224 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)CN1c3ccccc3[C@@H](C(N)=O)C[C@@H]1C)CC2 ZINC000065514794 569233228 /nfs/dbraw/zinc/23/32/28/569233228.db2.gz FWVCAJZMFYAXOS-KXBFYZLASA-N 0 0 423.513 2.456 50 0 HEAARN Cc1ccc(C)c(-n2cnnc2SCC(=O)N(C)CC(=O)NCc2ccco2)c1 ZINC000007319718 569233386 /nfs/dbraw/zinc/23/33/86/569233386.db2.gz LVMLKNSXBSCBJH-UHFFFAOYSA-N 0 0 413.503 2.344 50 0 HEAARN CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccncc2)n1C ZINC000007329549 569233735 /nfs/dbraw/zinc/23/37/35/569233735.db2.gz ANSYXARYOFIZDK-OAHLLOKOSA-N 0 0 411.487 2.268 50 0 HEAARN CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)OC ZINC000007403369 569236730 /nfs/dbraw/zinc/23/67/30/569236730.db2.gz LRVDIWBIOMTBSN-LRDDRELGSA-N 0 0 416.927 2.442 50 0 HEAARN Cc1ccc2nc(COC(=O)CCCN3C(=O)c4ccccc4C3=O)cc(=O)n2c1 ZINC000007425566 569238162 /nfs/dbraw/zinc/23/81/62/569238162.db2.gz ZCNCQYNWNPDSFM-UHFFFAOYSA-N 0 0 405.410 2.123 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)NC3CCCCC3)CC2)c1 ZINC000037207216 569240112 /nfs/dbraw/zinc/24/01/12/569240112.db2.gz BSVAAHXSDRADBG-GOSISDBHSA-N 0 0 407.580 2.447 50 0 HEAARN Cc1noc(-c2cccn3c(CNC(=O)c4ccc(C(F)(F)F)nc4)nnc23)n1 ZINC000240122539 569240118 /nfs/dbraw/zinc/24/01/18/569240118.db2.gz WCCOPCVGGZCATL-UHFFFAOYSA-N 0 0 403.324 2.432 50 0 HEAARN C[C@H](C(=O)Nc1ccccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000037208923 569240234 /nfs/dbraw/zinc/24/02/34/569240234.db2.gz TYZMULNSOOGLFP-MRXNPFEDSA-N 0 0 405.495 2.300 50 0 HEAARN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(Cc1ccncc1)C1CC1 ZINC000170591344 569240740 /nfs/dbraw/zinc/24/07/40/569240740.db2.gz FUFLUNFBIHMHDU-SFHVURJKSA-N 0 0 404.511 2.238 50 0 HEAARN CCOC(=O)c1ccccc1NC(=O)CN[C@H](C(=O)OC)c1ccc(OC)c(O)c1 ZINC000170598089 569242378 /nfs/dbraw/zinc/24/23/78/569242378.db2.gz CBSCYWQJZIPOKD-IBGZPJMESA-N 0 0 416.430 2.020 50 0 HEAARN Cc1nnc(CN2CCCC[C@H]2CNC(=O)CCNC(=O)OC(C)(C)C)n1C1CC1 ZINC000170599767 569242811 /nfs/dbraw/zinc/24/28/11/569242811.db2.gz DITHJKBKXWDPSN-KRWDZBQOSA-N 0 0 420.558 2.307 50 0 HEAARN COc1ccc(-c2nc(CN3CCO[C@H](CNC(=O)OC(C)(C)C)C3)no2)cc1 ZINC000170599749 569242877 /nfs/dbraw/zinc/24/28/77/569242877.db2.gz PUXBHQJCSMYKFR-MRXNPFEDSA-N 0 0 404.467 2.471 50 0 HEAARN COc1ccc(F)cc1C(=O)C(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1 ZINC000170600757 569243061 /nfs/dbraw/zinc/24/30/61/569243061.db2.gz OTTOHPFTYMTRPV-UHFFFAOYSA-N 0 0 418.372 2.236 50 0 HEAARN CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)NCCN(CC)CC(F)(F)F)cc1 ZINC000170605840 569244313 /nfs/dbraw/zinc/24/43/13/569244313.db2.gz QARRSKKLFIOFKI-CYBMUJFWSA-N 0 0 409.474 2.377 50 0 HEAARN CCCn1c(=O)[nH]nc1SCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000007526616 569245813 /nfs/dbraw/zinc/24/58/13/569245813.db2.gz ARFZMGFPMNOJPO-UHFFFAOYSA-N 0 0 410.521 2.439 50 0 HEAARN COc1ccc(NC(=O)CSc2nnc(-n3nc(C)cc3C)n2N)cc1Cl ZINC000007530338 569246103 /nfs/dbraw/zinc/24/61/03/569246103.db2.gz IWESHMOUPKDFCF-UHFFFAOYSA-N 0 0 407.887 2.187 50 0 HEAARN COc1ccc(NC(C)=O)cc1NC(=O)CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O ZINC000170625563 569250121 /nfs/dbraw/zinc/25/01/21/569250121.db2.gz ZEPBLMLIHCJUBZ-KRWDZBQOSA-N 0 0 424.457 2.493 50 0 HEAARN Cn1cc(N2CC[C@@H](NC(=O)C3(c4ccc(Br)cc4)CC3)C2=O)cn1 ZINC000170630315 569250637 /nfs/dbraw/zinc/25/06/37/569250637.db2.gz PRLZNFXETPVPOU-OAHLLOKOSA-N 0 0 403.280 2.136 50 0 HEAARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NC1CCCC1 ZINC000007562852 569250698 /nfs/dbraw/zinc/25/06/98/569250698.db2.gz IDEOPMMWUNWWIT-UHFFFAOYSA-N 0 0 408.520 2.467 50 0 HEAARN COc1ccc(C2(CNC(=O)c3cccc(-n4nnnc4C)c3)CCOCC2)cc1 ZINC000071285023 569252170 /nfs/dbraw/zinc/25/21/70/569252170.db2.gz MANNWEMKVXCKBA-UHFFFAOYSA-N 0 0 407.474 2.458 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)Nc3c4c(nn3C)CSC4)CC2=O)c(OC)c1 ZINC000071288804 569252542 /nfs/dbraw/zinc/25/25/42/569252542.db2.gz RQORCAHCJOHQEV-LLVKDONJSA-N 0 0 402.476 2.176 50 0 HEAARN COc1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000010059991 569253095 /nfs/dbraw/zinc/25/30/95/569253095.db2.gz KZPFWKISGQAAHM-GFCCVEGCSA-N 0 0 424.475 2.027 50 0 HEAARN CCOc1ccccc1NC(=O)COc1coc(CSc2nncn2C)cc1=O ZINC000010220363 569253356 /nfs/dbraw/zinc/25/33/56/569253356.db2.gz PVNQMDLIWHPELR-UHFFFAOYSA-N 0 0 416.459 2.477 50 0 HEAARN O=C(N[C@@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000010219192 569253803 /nfs/dbraw/zinc/25/38/03/569253803.db2.gz XMDZAUSLTROEMQ-QFBILLFUSA-N 0 0 416.499 2.398 50 0 HEAARN Cc1cc(NC(=O)CSc2nc(=O)n(C[C@@H]3CCCO3)c3c2CCCC3)no1 ZINC000010255508 569254175 /nfs/dbraw/zinc/25/41/75/569254175.db2.gz DSAYAJOXJDCLSE-ZDUSSCGKSA-N 0 0 404.492 2.328 50 0 HEAARN COc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1 ZINC000013784479 569257640 /nfs/dbraw/zinc/25/76/40/569257640.db2.gz LKTZONJQMDPUQB-UHFFFAOYSA-N 0 0 421.544 2.407 50 0 HEAARN CCc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(C5CC5)n4n3)CC2)cc1 ZINC000013848531 569258100 /nfs/dbraw/zinc/25/81/00/569258100.db2.gz UOQCTCXVAQPJQG-UHFFFAOYSA-N 0 0 412.519 2.075 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)Cn1nc(-c3cccs3)oc1=O)CC2 ZINC000014350080 569259564 /nfs/dbraw/zinc/25/95/64/569259564.db2.gz WORWJWWGPGANDJ-UHFFFAOYSA-N 0 0 401.444 2.167 50 0 HEAARN O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1Cc2ccccc2S1 ZINC000014521097 569260261 /nfs/dbraw/zinc/26/02/61/569260261.db2.gz RCAQIKNYFVULBH-IBGZPJMESA-N 0 0 418.540 2.041 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3F)CC2)cc1C ZINC000089643254 569261685 /nfs/dbraw/zinc/26/16/85/569261685.db2.gz JNRISDHGOIBTGN-UHFFFAOYSA-N 0 0 406.479 2.354 50 0 HEAARN Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1C ZINC000089643230 569261733 /nfs/dbraw/zinc/26/17/33/569261733.db2.gz UXYGYUYVDBGFPT-UHFFFAOYSA-N 0 0 424.469 2.494 50 0 HEAARN O=C(CCN1CCN(C(=O)[C@@H]2CCCO2)CC1)N1CCC[C@@H]1Cc1cccc(F)c1 ZINC000089775043 569263409 /nfs/dbraw/zinc/26/34/09/569263409.db2.gz OBEAFSWUUZUGKS-RTWAWAEBSA-N 0 0 417.525 2.073 50 0 HEAARN CCOC(=O)c1sc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)nc1-c1ccccc1 ZINC000016847815 569265431 /nfs/dbraw/zinc/26/54/31/569265431.db2.gz UGWNFAOEFOICNJ-CYBMUJFWSA-N 0 0 423.516 2.349 50 0 HEAARN COc1ccc(CNc2cnn(CC(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)c(OC)c1OC ZINC000089930253 569268923 /nfs/dbraw/zinc/26/89/23/569268923.db2.gz OKCACOXBTCPUNZ-GASCZTMLSA-N 0 0 418.494 2.157 50 0 HEAARN C[C@@H]1CN(C(C)(C)CNC(=O)[C@@H](c2ccccc2F)N2CCOCC2)C[C@H](C)O1 ZINC000089930280 569268941 /nfs/dbraw/zinc/26/89/41/569268941.db2.gz SQZFARPLNGKJDY-FUHIMQAGSA-N 0 0 407.530 2.203 50 0 HEAARN C[C@@H]1COC[C@H](C)N1C(=O)c1cnc2ccc(I)cc2c1O ZINC000089941341 569269323 /nfs/dbraw/zinc/26/93/23/569269323.db2.gz CWOHPHBAXWMFDZ-AOOOYVTPSA-N 0 0 412.227 2.382 50 0 HEAARN COc1cccc(C(=O)n2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)c1OC ZINC000016976429 569269966 /nfs/dbraw/zinc/26/99/66/569269966.db2.gz LRLMIEFYZFHJOD-UHFFFAOYSA-N 0 0 407.492 2.380 50 0 HEAARN CCOC(=O)[C@]1(C)CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000089978144 569270619 /nfs/dbraw/zinc/27/06/19/569270619.db2.gz GGHCHCSAAPFOBM-NRFANRHFSA-N 0 0 422.547 2.340 50 0 HEAARN O=C(NCCS(=O)(=O)N1CCSCC1)[C@H]1C[C@@H]1c1c(F)cccc1Cl ZINC000170635828 569277449 /nfs/dbraw/zinc/27/74/49/569277449.db2.gz XPETYOVQNZYCPW-RYUDHWBXSA-N 0 0 406.932 2.077 50 0 HEAARN O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccccn1 ZINC000006140667 569277817 /nfs/dbraw/zinc/27/78/17/569277817.db2.gz UOLRGLFAFKJBGK-UHFFFAOYSA-N 0 0 409.895 2.215 50 0 HEAARN CCCCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000003209458 569281779 /nfs/dbraw/zinc/28/17/79/569281779.db2.gz QOKRXJANAYLSNH-UHFFFAOYSA-N 0 0 401.492 2.344 50 0 HEAARN CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1 ZINC000001279900 569282370 /nfs/dbraw/zinc/28/23/70/569282370.db2.gz IFGPMCACUUNKDM-UHFFFAOYSA-N 0 0 405.458 2.139 50 0 HEAARN Cn1c2nc(SCCCO)n(Cc3cccc4ccccc43)c2c(=O)n(C)c1=O ZINC000002366041 569282604 /nfs/dbraw/zinc/28/26/04/569282604.db2.gz SKYGYWBUVQOMMS-UHFFFAOYSA-N 0 0 410.499 2.110 50 0 HEAARN CCOC(=O)C1CCN(c2nc3nn(C)c(N)c3c(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000037359906 569283451 /nfs/dbraw/zinc/28/34/51/569283451.db2.gz JKTQYWKHAUNUOE-UHFFFAOYSA-N 0 0 424.461 2.121 50 0 HEAARN CCOC(=O)[C@H]1CCCN(c2nc3nn(C)c(N)c3c(-c3ccc4c(c3)OCO4)n2)C1 ZINC000037361339 569283609 /nfs/dbraw/zinc/28/36/09/569283609.db2.gz JKUHTDBFCGLJIT-ZDUSSCGKSA-N 0 0 424.461 2.121 50 0 HEAARN Cn1ccc2cc([C@H](O)CNC(=O)CCc3ccc(S(C)(=O)=O)cc3)ccc21 ZINC000252494433 569290749 /nfs/dbraw/zinc/29/07/49/569290749.db2.gz NVLRJTBQZGGBFZ-HXUWFJFHSA-N 0 0 400.500 2.364 50 0 HEAARN COc1ccc(N2C(=O)N[C@H](CC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)C2=O)cc1 ZINC000252496779 569290837 /nfs/dbraw/zinc/29/08/37/569290837.db2.gz PRPYFWXIDXZCAV-YVEFUNNKSA-N 0 0 407.430 2.468 50 0 HEAARN Cc1nn(-c2ccc(N3CCN(S(=O)(=O)c4ccccc4)CC3)nn2)c(C)c1C ZINC000013009357 569291667 /nfs/dbraw/zinc/29/16/67/569291667.db2.gz DDZZUKZXWMHTJQ-UHFFFAOYSA-N 0 0 412.519 2.098 50 0 HEAARN COc1ccc(N2C(=O)N[C@H](CC(=O)N3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000252536387 569292878 /nfs/dbraw/zinc/29/28/78/569292878.db2.gz IKSJEIRQGQGNLW-HXUWFJFHSA-N 0 0 422.485 2.059 50 0 HEAARN COC(=O)[C@@H](CCSC)NC(=O)c1cn(-c2ccccn2)c(=O)c2ccccc12 ZINC000252536732 569292998 /nfs/dbraw/zinc/29/29/98/569292998.db2.gz JJMFTNSMJIWKFJ-QGZVFWFLSA-N 0 0 411.483 2.410 50 0 HEAARN COc1ccc(CCN2C(=O)N[C@H](CC(=O)Nc3ncc(C)s3)C2=O)cc1OC ZINC000252539697 569293227 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/nfs/dbraw/zinc/31/39/43/569313943.db2.gz HUDXOGTZGBQAHR-WFASDCNBSA-N 0 0 419.482 2.296 50 0 HEAARN CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1 ZINC000007843290 569314059 /nfs/dbraw/zinc/31/40/59/569314059.db2.gz NCDRYSXRNQOSFN-UHFFFAOYSA-N 0 0 416.478 2.291 50 0 HEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000252669489 569319143 /nfs/dbraw/zinc/31/91/43/569319143.db2.gz HRRSOHGLXSZYMQ-HXUWFJFHSA-N 0 0 420.490 2.417 50 0 HEAARN COC(=O)C1=C(C)N=c2sc(=Cc3ccoc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252669745 569319247 /nfs/dbraw/zinc/31/92/47/569319247.db2.gz IOXCXOVVPVXJQC-GOSISDBHSA-N 0 0 410.451 2.010 50 0 HEAARN O=c1c(=Cc2ccc3c(c2)OCO3)sc2nc3cc(Br)cnc3n12 ZINC000252676073 569319599 /nfs/dbraw/zinc/31/95/99/569319599.db2.gz VXWYYZXLWODKIG-UHFFFAOYSA-N 0 0 402.229 2.343 50 0 HEAARN O=C(C1=C2C(O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN12)c1ccccc1 ZINC000002238165 569321782 /nfs/dbraw/zinc/32/17/82/569321782.db2.gz BUWQZFHYJRCEMK-XLNTUCKNSA-N 0 0 415.405 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CS(=O)(=O)C1(C(=O)NCc2cccc(NC(=O)C3CCCC3)c2)CCOCC1 ZINC000253433074 569370088 /nfs/dbraw/zinc/37/00/88/569370088.db2.gz RLEZWBZFBVRHTR-UHFFFAOYSA-N 0 0 408.520 2.025 50 0 HEAARN CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000002315936 569373079 /nfs/dbraw/zinc/37/30/79/569373079.db2.gz IVGVUWRHKSRLGL-UHFFFAOYSA-N 0 0 411.321 2.429 50 0 HEAARN COc1ccc(N2CCn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)c(OC)c1 ZINC000002341447 569376373 /nfs/dbraw/zinc/37/63/73/569376373.db2.gz DDCKTKMSQCNYNK-UHFFFAOYSA-N 0 0 413.478 2.112 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)NCc3cc(-c4cccnc4)nn3C)CC2=O)cc1 ZINC000253473724 569381481 /nfs/dbraw/zinc/38/14/81/569381481.db2.gz XNNXYBRFNWEGKH-MRXNPFEDSA-N 0 0 405.458 2.160 50 0 HEAARN O=C(CN1C(=O)S/C(=C/c2cc(Br)cs2)C1=O)N1CCOCC1 ZINC000002393543 569394162 /nfs/dbraw/zinc/39/41/62/569394162.db2.gz CUGQWTRGLXBKBG-IZZDOVSWSA-N 0 0 417.306 2.406 50 0 HEAARN COc1cccc(-n2c(-c3ccccc3)cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 ZINC000002412647 569397055 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0 418.494 2.140 50 0 HEAARN COC(=O)Cn1c2ccc(C(=O)OC)cc2sc1=NC(=O)Cc1cccs1 ZINC000013310581 569410642 /nfs/dbraw/zinc/41/06/42/569410642.db2.gz ATZMSSBWAOSPQG-VHEBQXMUSA-N 0 0 404.469 2.394 50 0 HEAARN COc1cc([C@H]2c3nnnn3CC(=O)N2Cc2ccc(C)cc2)cc(OC)c1OC ZINC000013366031 569412158 /nfs/dbraw/zinc/41/21/58/569412158.db2.gz XFGOQZPJISCPDQ-IBGZPJMESA-N 0 0 409.446 2.139 50 0 HEAARN COc1cccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)c1 ZINC000013364785 569412167 /nfs/dbraw/zinc/41/21/67/569412167.db2.gz VDLCTSPLRWWURV-UHFFFAOYSA-N 0 0 408.458 2.098 50 0 HEAARN CCc1c(Cl)nc(-c2ccccc2)nc1N1CCN(CC(=O)NCCOC)CC1 ZINC000078876130 569421167 /nfs/dbraw/zinc/42/11/67/569421167.db2.gz REAWLQJMVREADT-UHFFFAOYSA-N 0 0 417.941 2.244 50 0 HEAARN C[C@H](C(=O)OC(C)(C)C)N1CCC[C@@H]1COC(=O)C1CCN(C(=O)N(C)C)CC1 ZINC000079046561 569425337 /nfs/dbraw/zinc/42/53/37/569425337.db2.gz SNDKSZWBFBQEFB-NVXWUHKLSA-N 0 0 411.543 2.118 50 0 HEAARN CC(C)(C)S(=O)(=O)CCNC(=O)c1cc(F)ccc1I ZINC000079051625 569425556 /nfs/dbraw/zinc/42/55/56/569425556.db2.gz GZLDKSPQAVCQRK-UHFFFAOYSA-N 0 0 413.252 2.373 50 0 HEAARN C[C@H](NC(=O)[C@H](C)N1CCN([C@@H](C)C(=O)N2CCCCC2)CC1)c1ccc(F)cc1 ZINC000079065436 569426513 /nfs/dbraw/zinc/42/65/13/569426513.db2.gz GAFSQYNYZSVIKB-FHWLQOOXSA-N 0 0 418.557 2.410 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(C)[nH]3)C2)cc1Br ZINC000079107803 569427879 /nfs/dbraw/zinc/42/78/79/569427879.db2.gz VYPLNIVOGCDONW-NSHDSACASA-N 0 0 415.313 2.453 50 0 HEAARN CC(C)c1nnc(NC(=O)CNC(=O)N2CCN(Cc3ccccc3)CC2)s1 ZINC000079483378 569432018 /nfs/dbraw/zinc/43/20/18/569432018.db2.gz OFAFROYCAYORAZ-UHFFFAOYSA-N 0 0 402.524 2.127 50 0 HEAARN COc1ccccc1-n1ccn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c1=O ZINC000067256387 571056197 /nfs/dbraw/zinc/05/61/97/571056197.db2.gz MTRRTJNVXNRMRZ-UHFFFAOYSA-N 0 0 413.861 2.020 50 0 HEAARN Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000008491814 571061513 /nfs/dbraw/zinc/06/15/13/571061513.db2.gz HTYJYNUNVOMFIY-UHFFFAOYSA-N 0 0 416.499 2.303 50 0 HEAARN COCCNC(=O)C1CCN(c2nccn3nc(-c4cccc(OC)c4)cc23)CC1 ZINC000067263438 571061681 /nfs/dbraw/zinc/06/16/81/571061681.db2.gz UCNGQEJSSOPGFM-UHFFFAOYSA-N 0 0 409.490 2.384 50 0 HEAARN COCCN(Cc1ccccc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O ZINC000008502655 571062590 /nfs/dbraw/zinc/06/25/90/571062590.db2.gz VRTLYARESJVLEM-QHCPKHFHSA-N 0 0 409.486 2.437 50 0 HEAARN CCC[N@@H+]1CCc2nc(SCC(=O)Nc3ccccc3C(=O)OC)[n-]c(=O)c2C1 ZINC000067291729 571068264 /nfs/dbraw/zinc/06/82/64/571068264.db2.gz GQLROQQPMMNMGQ-UHFFFAOYSA-N 0 0 416.503 2.468 50 0 HEAARN O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)NCc1ccc(F)cc1 ZINC000067317023 571075958 /nfs/dbraw/zinc/07/59/58/571075958.db2.gz XLTMYCKDYORJMT-UHFFFAOYSA-N 0 0 401.467 2.299 50 0 HEAARN CCOc1ccc(-n2ccn(CC(=O)N[C@H](C)c3cccc(OC)c3)c(=O)c2=O)cc1 ZINC000067319662 571076617 /nfs/dbraw/zinc/07/66/17/571076617.db2.gz CCXMHMYYGKAVHJ-MRXNPFEDSA-N 0 0 423.469 2.284 50 0 HEAARN COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(OC)cc3)c2C)cc1 ZINC000067322718 571078348 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0 HEAARN CCc1nc2ccccc2n1CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC ZINC000008719095 571106103 /nfs/dbraw/zinc/10/61/03/571106103.db2.gz LEFGOOTYKQWGGK-UHFFFAOYSA-N 0 0 416.503 2.496 50 0 HEAARN CC1=NN(C(C)C)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C1 ZINC000008725059 571108005 /nfs/dbraw/zinc/10/80/05/571108005.db2.gz DLPWALTYUWONGR-UHFFFAOYSA-N 0 0 400.870 2.203 50 0 HEAARN COc1ccccc1NC(=O)[C@H](C)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000008729057 571109019 /nfs/dbraw/zinc/10/90/19/571109019.db2.gz RQFBDKMEPNBJEF-IBGZPJMESA-N 0 0 424.545 2.298 50 0 HEAARN NS(=O)(=O)c1ccc(S(=O)(=O)NCCCCOc2ccc(Cl)cc2)cc1 ZINC000008734878 571109600 /nfs/dbraw/zinc/10/96/00/571109600.db2.gz ASZFTHDOBLAQHY-UHFFFAOYSA-N 0 0 418.924 2.125 50 0 HEAARN O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cc2ccccc2o1 ZINC000008734581 571109680 /nfs/dbraw/zinc/10/96/80/571109680.db2.gz SGZJKBQUIKFDBG-UHFFFAOYSA-N 0 0 400.456 2.384 50 0 HEAARN O=C(Cc1sc(N2CCCCC2)nc1O)Nc1ccc(C(=O)N2CCC2)cc1 ZINC000008749119 571111636 /nfs/dbraw/zinc/11/16/36/571111636.db2.gz HYDIBFDUOVTOAM-MRXNPFEDSA-N 0 0 400.504 2.345 50 0 HEAARN CN(C[C@@H]1COc2ccccc2O1)C(=O)CCn1nc(-c2cccs2)oc1=O ZINC000008751477 571112092 /nfs/dbraw/zinc/11/20/92/571112092.db2.gz WWEVXMKXGQLFNN-CYBMUJFWSA-N 0 0 401.444 2.253 50 0 HEAARN CC(=O)N[C@@H]1[C@@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1Oc1ccccc1Cl ZINC000008765275 571115420 /nfs/dbraw/zinc/11/54/20/571115420.db2.gz MJADHBWXMYTWOV-OWQNAKTJSA-N 0 0 419.861 2.424 50 0 biogenic HEAARN O=C(Cn1cnc2ccc(Br)cc2c1=O)c1ccc2c(c1)NC(=O)CO2 ZINC000008777762 571118184 /nfs/dbraw/zinc/11/81/84/571118184.db2.gz DWJVYZSLQADUEJ-UHFFFAOYSA-N 0 0 414.215 2.373 50 0 HEAARN CCCSc1nc2c(cnn2CCNC(=O)c2ccco2)c(NCCOC)n1 ZINC000008794975 571120069 /nfs/dbraw/zinc/12/00/69/571120069.db2.gz NTGKXWZFSGOLMW-UHFFFAOYSA-N 0 0 404.496 2.410 50 0 HEAARN CCn1nc(C(=O)OCC(=O)N(C)Cc2ccc(OC)cc2)c2ccccc2c1=O ZINC000008806827 571120742 /nfs/dbraw/zinc/12/07/42/571120742.db2.gz RQLXSAAHNDRZAF-UHFFFAOYSA-N 0 0 409.442 2.240 50 0 HEAARN COC(=O)c1ccc(COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)o1 ZINC000039211067 571120986 /nfs/dbraw/zinc/12/09/86/571120986.db2.gz RAIOHNUOXRTAPI-KRWDZBQOSA-N 0 0 409.460 2.421 50 0 HEAARN Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)N(C)Cc2ccco2)C(C)C)cc1 ZINC000039211328 571121258 /nfs/dbraw/zinc/12/12/58/571121258.db2.gz RIYVQLNZFAXGAT-IBGZPJMESA-N 0 0 422.503 2.093 50 0 HEAARN COc1ccc(NC(=O)CSc2ncccn2)cc1S(=O)(=O)N1CCCCC1 ZINC000008825813 571121869 /nfs/dbraw/zinc/12/18/69/571121869.db2.gz KMXRAMRNMFDYSF-UHFFFAOYSA-N 0 0 422.532 2.391 50 0 HEAARN O=C(OCCCOc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000008880413 571131315 /nfs/dbraw/zinc/13/13/15/571131315.db2.gz CPVNJFMQWYCMQJ-UHFFFAOYSA-N 0 0 423.462 2.473 50 0 HEAARN Cc1cccc2c(=O)n(CCC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)cnc12 ZINC000040017850 571139083 /nfs/dbraw/zinc/13/90/83/571139083.db2.gz BFZZESHRSAIDHR-UHFFFAOYSA-N 0 0 419.485 2.471 50 0 HEAARN CS(=O)(=O)N1CCC(NC(=O)c2ccccc2C(=O)c2ccc(F)cc2)CC1 ZINC000040057847 571146063 /nfs/dbraw/zinc/14/60/63/571146063.db2.gz AOGXFBAMAXHOTB-UHFFFAOYSA-N 0 0 404.463 2.211 50 0 HEAARN COC(=O)c1ccc(C)c(OCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000040060529 571147236 /nfs/dbraw/zinc/14/72/36/571147236.db2.gz GFFHCTCNZSGQBS-QGZVFWFLSA-N 0 0 409.504 2.119 50 0 HEAARN CSc1nc(-c2cccs2)nc(C)c1C(=O)N1CCC2(CC1)NC(=O)NC2=O ZINC000040069916 571150916 /nfs/dbraw/zinc/15/09/16/571150916.db2.gz LHZIXHCVIWKRFH-UHFFFAOYSA-N 0 0 417.516 2.050 50 0 HEAARN COc1cc(I)c(Cl)cc1C(=O)N1CCN(C(C)=O)CC1 ZINC000040073381 571153725 /nfs/dbraw/zinc/15/37/25/571153725.db2.gz ILKKKLVTEGFRCU-UHFFFAOYSA-N 0 0 422.650 2.258 50 0 HEAARN O=C(Cc1ccccc1)N1CCC[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)C1 ZINC000040073906 571154028 /nfs/dbraw/zinc/15/40/28/571154028.db2.gz BZQJDCGOLQWMJT-NRFANRHFSA-N 0 0 406.530 2.207 50 0 HEAARN O=C(CCn1cnc2ccccc2c1=O)N1CCC[C@H]1c1nnc2n1CCCCC2 ZINC000040080310 571155553 /nfs/dbraw/zinc/15/55/53/571155553.db2.gz LGPVMVLKFGQAHI-SFHVURJKSA-N 0 0 406.490 2.468 50 0 HEAARN Cc1csc(=O)n1CCC(=O)N1CCC(NC(=O)CCc2ccccc2)CC1 ZINC000040094663 571161767 /nfs/dbraw/zinc/16/17/67/571161767.db2.gz MGTZBMSBEQPBRR-UHFFFAOYSA-N 0 0 401.532 2.348 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)NCCc1ccc2c(c1)OCO2 ZINC000040098447 571162451 /nfs/dbraw/zinc/16/24/51/571162451.db2.gz KGFVVGCFIUTXLP-UHFFFAOYSA-N 0 0 405.476 2.338 50 0 HEAARN Cc1cccc(-c2nnc(SCC(=O)N3CC(=O)NC(=O)C34CCCCC4)o2)c1 ZINC000008937659 571165141 /nfs/dbraw/zinc/16/51/41/571165141.db2.gz IITOOOQHASGEBF-UHFFFAOYSA-N 0 0 414.487 2.325 50 0 HEAARN Cn1cc(S(=O)(=O)N[C@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cn1 ZINC000040105684 571166371 /nfs/dbraw/zinc/16/63/71/571166371.db2.gz WXKUVHAOMNSHNB-OAHLLOKOSA-N 0 0 416.425 2.081 50 0 HEAARN CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)N(CCC(N)=O)c1ccc(F)cc1 ZINC000008940122 571166715 /nfs/dbraw/zinc/16/67/15/571166715.db2.gz DAIHQGHORYVSGU-UHFFFAOYSA-N 0 0 420.872 2.258 50 0 HEAARN O=C(Cn1cnc2ccc(Br)cc2c1=O)NCc1ccc2c(c1)OCO2 ZINC000008942814 571168794 /nfs/dbraw/zinc/16/87/94/571168794.db2.gz ULAFESMMVMKIRA-UHFFFAOYSA-N 0 0 416.231 2.204 50 0 HEAARN COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1c(F)cccc1F ZINC000008943548 571169416 /nfs/dbraw/zinc/16/94/16/571169416.db2.gz WHUNRARUCRWEMS-UHFFFAOYSA-N 0 0 422.461 2.315 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)o1 ZINC000040116516 571173971 /nfs/dbraw/zinc/17/39/71/571173971.db2.gz HORNCFKEVQETHT-IBGZPJMESA-N 0 0 417.443 2.243 50 0 HEAARN CC(C)c1ccc(SCC(=O)NCCS(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000040121178 571177226 /nfs/dbraw/zinc/17/72/26/571177226.db2.gz DNTBECGVIJQSEH-IYBDPMFKSA-N 0 0 414.593 2.457 50 0 HEAARN O=C(NCc1cccnc1-n1cccn1)Nc1cccc(C(=O)N2CCOCC2)c1 ZINC000040121716 571177810 /nfs/dbraw/zinc/17/78/10/571177810.db2.gz PLZRYRNXJIHRQI-UHFFFAOYSA-N 0 0 406.446 2.061 50 0 HEAARN COc1ccc(CNc2nnc(SCC(=O)N[C@@H]3CCCCNC3=O)s2)cc1 ZINC000040127809 571179504 /nfs/dbraw/zinc/17/95/04/571179504.db2.gz AHHDSEQTNSTETO-CQSZACIVSA-N 0 0 421.548 2.036 50 0 HEAARN COc1cccc(COCC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c1 ZINC000040131928 571184468 /nfs/dbraw/zinc/18/44/68/571184468.db2.gz WSCPHJCNORGJHI-UHFFFAOYSA-N 0 0 404.488 2.051 50 0 HEAARN CCCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccnc2OC2CCCC2)C1 ZINC000040134106 571186958 /nfs/dbraw/zinc/18/69/58/571186958.db2.gz JEKUAKDKIBKUFT-QGZVFWFLSA-N 0 0 409.552 2.471 50 0 HEAARN CCC[C@@H](C)NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1I ZINC000040140265 571191584 /nfs/dbraw/zinc/19/15/84/571191584.db2.gz ZPOYGBFSBSLLCU-SNVBAGLBSA-N 0 0 424.304 2.460 50 0 HEAARN C[C@@H]1CN(c2ccc(NC(=O)NCCNC(=O)c3cccs3)cn2)C[C@@H](C)O1 ZINC000040145972 571195984 /nfs/dbraw/zinc/19/59/84/571195984.db2.gz HUPHEAIDIVMSCG-ZIAGYGMSSA-N 0 0 403.508 2.308 50 0 HEAARN O=C(N[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(OCC(F)(F)F)nc1 ZINC000040146420 571196163 /nfs/dbraw/zinc/19/61/63/571196163.db2.gz FDFDTRULLGEVMT-QGZVFWFLSA-N 0 0 423.391 2.353 50 0 HEAARN COCCOc1ccc(S(=O)(=O)NCc2cccc(N3CCOC3=O)c2)cc1C ZINC000040149720 571196875 /nfs/dbraw/zinc/19/68/75/571196875.db2.gz SOIHHMNBYDEXJZ-UHFFFAOYSA-N 0 0 420.487 2.455 50 0 HEAARN Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)n1 ZINC000040149815 571197180 /nfs/dbraw/zinc/19/71/80/571197180.db2.gz RGNCLSDVFWGBAV-HNNXBMFYSA-N 0 0 417.487 2.201 50 0 HEAARN CN(C)C(=O)CN(CC(F)(F)F)C(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000040151107 571199228 /nfs/dbraw/zinc/19/92/28/571199228.db2.gz INGJJRUEXSXUEA-LLVKDONJSA-N 0 0 405.804 2.172 50 0 HEAARN CCOC(=O)[C@@H]1[C@@H](c2ccccc2OC(F)F)NC(=S)N[C@]1(O)C(F)(F)F ZINC000008986757 571205917 /nfs/dbraw/zinc/20/59/17/571205917.db2.gz AUVIOSSGWOQATF-IMSIIYSGSA-N 0 0 414.352 2.237 50 0 HEAARN CCOc1ccc(C(=O)Cn2c3cccnc3c(=O)n(Cc3ccncc3)c2=O)cc1 ZINC000009001483 571209667 /nfs/dbraw/zinc/20/96/67/571209667.db2.gz URKOCKXLZDERSM-UHFFFAOYSA-N 0 0 416.437 2.283 50 0 HEAARN C/C=C\C(=O)NCCn1ncc2c1ncn(Cc1cccc(C(F)(F)F)c1)c2=O ZINC000009016392 571211660 /nfs/dbraw/zinc/21/16/60/571211660.db2.gz JGXQCBFNVVXREB-RQOWECAXSA-N 0 0 405.380 2.352 50 0 HEAARN O=C(NCCn1ncc2c1ncn(Cc1cccc(C(F)(F)F)c1)c2=O)C1CC1 ZINC000009016383 571211690 /nfs/dbraw/zinc/21/16/90/571211690.db2.gz YNAXBGVPENJTOR-UHFFFAOYSA-N 0 0 405.380 2.186 50 0 HEAARN Cc1ccc(C(=O)O[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(O)c1 ZINC000009022028 571212453 /nfs/dbraw/zinc/21/24/53/571212453.db2.gz HEUHSAWIVFFNLR-JTQLQIEISA-N 0 0 410.348 2.418 50 0 HEAARN COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)NCc1ccc(C)cc1 ZINC000009033986 571212946 /nfs/dbraw/zinc/21/29/46/571212946.db2.gz OSQQZBSWOREVIJ-KSFYIVLOSA-N 0 0 424.453 2.489 50 0 biogenic HEAARN Cn1ccsc1=NC(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 ZINC000245265410 571221849 /nfs/dbraw/zinc/22/18/49/571221849.db2.gz GYVWFLMGACJOIM-UHFFFAOYSA-N 0 0 407.542 2.410 50 0 HEAARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)C1=O ZINC000245285409 571222995 /nfs/dbraw/zinc/22/29/95/571222995.db2.gz XCJRWTMIKVSWIS-ULYRPOKDSA-N 0 0 415.490 2.082 50 0 HEAARN CC[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccccn3)cc2NC1=O ZINC000009118667 571224553 /nfs/dbraw/zinc/22/45/53/571224553.db2.gz VNYAVMIDOSACDT-INIZCTEOSA-N 0 0 419.528 2.385 50 0 HEAARN COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccccc5)C(=O)[C@H]24)O3)cc1 ZINC000009184232 571234517 /nfs/dbraw/zinc/23/45/17/571234517.db2.gz GJVZWJXNHADXCC-IUBSTNSRSA-N 0 0 404.466 2.341 50 0 HEAARN C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)NC1CC1 ZINC000009218198 571237734 /nfs/dbraw/zinc/23/77/34/571237734.db2.gz UQCLUEVZJFHXHZ-AWEZNQCLSA-N 0 0 408.520 2.464 50 0 HEAARN CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(=O)Nc1cccc(F)c1 ZINC000009252740 571242728 /nfs/dbraw/zinc/24/27/28/571242728.db2.gz UNVFNVPPJHHYGW-HXUWFJFHSA-N 0 0 410.449 2.451 50 0 HEAARN Cc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1C(=O)NC1=NCCS1 ZINC000009255022 571243307 /nfs/dbraw/zinc/24/33/07/571243307.db2.gz HEYATSJWJYDKFA-UHFFFAOYSA-N 0 0 421.519 2.488 50 0 HEAARN O=C([C@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1)N1CCCCC1 ZINC000009303907 571246255 /nfs/dbraw/zinc/24/62/55/571246255.db2.gz 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Cc1ccc(/C=C\S(=O)(=O)NCC(=O)OCC(=O)Nc2c(F)cccc2F)cc1 ZINC000097654889 557842999 /nfs/dbraw/zinc/84/29/99/557842999.db2.gz SMHANTMYDDWXFZ-KTKRTIGZSA-N 0 0 424.425 2.345 50 0 HEAARN O=C(COc1ccc(Cl)cc1S(=O)(=O)NCc1ccccc1)N1CCOCC1 ZINC000009614354 557847025 /nfs/dbraw/zinc/84/70/25/557847025.db2.gz ANGZLLOQSVKSEL-UHFFFAOYSA-N 0 0 424.906 2.056 50 0 HEAARN CC(=O)Nc1nnc(SCC(=O)NC2=NN=C(c3ccccc3)CS2)s1 ZINC000009667795 557847864 /nfs/dbraw/zinc/84/78/64/557847864.db2.gz SIIVVRKEAFHAKO-UHFFFAOYSA-N 0 0 406.518 2.212 50 0 HEAARN C[C@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)Cc1csc(Cc2ccccc2)n1 ZINC000046178631 557849110 /nfs/dbraw/zinc/84/91/10/557849110.db2.gz HZJXAAOJFYPXLJ-PBHICJAKSA-N 0 0 408.545 2.332 50 0 HEAARN C[C@@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)Cc1csc(Cc2ccccc2)n1 ZINC000046178635 557849135 /nfs/dbraw/zinc/84/91/35/557849135.db2.gz HZJXAAOJFYPXLJ-WMLDXEAASA-N 0 0 408.545 2.332 50 0 HEAARN O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1cccc(Cl)c1 ZINC000004323148 557851247 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O=C(NCCCN1CCOCC1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1 ZINC000019898714 558304524 /nfs/dbraw/zinc/30/45/24/558304524.db2.gz NCFVUKFGRFDEBX-FXBPSFAMSA-N 0 0 411.477 2.435 50 0 HEAARN Cc1cc(C)n(-c2ccc(NCCNS(=O)(=O)c3ccccc3Cl)nn2)n1 ZINC000019924146 558307415 /nfs/dbraw/zinc/30/74/15/558307415.db2.gz SQAXXVYCSVYSGS-UHFFFAOYSA-N 0 0 406.899 2.323 50 0 HEAARN O=C(c1cccnc1)N1CCC(Oc2ccc(C(=O)N3CCC[C@@H](O)C3)cc2)CC1 ZINC000012021524 558309465 /nfs/dbraw/zinc/30/94/65/558309465.db2.gz STEXVJMDGFRVBP-LJQANCHMSA-N 0 0 409.486 2.362 50 0 HEAARN COc1ccc(OC)c(Cc2nnc(CCC(=O)N[C@@H](C)CCn3cccn3)o2)c1 ZINC000012074857 558319138 /nfs/dbraw/zinc/31/91/38/558319138.db2.gz DIVXGZSUTVORHN-HNNXBMFYSA-N 0 0 413.478 2.402 50 0 HEAARN CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000020046283 558327321 /nfs/dbraw/zinc/32/73/21/558327321.db2.gz GFCVLOKCNCQMNW-UHFFFAOYSA-N 0 0 415.559 2.350 50 0 HEAARN CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000020046214 558327378 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HEAARN Cc1nc(NC(=O)CN2CCN(c3ccccc3F)CC2)sc1C(=O)N(C)C ZINC000020343308 558356137 /nfs/dbraw/zinc/35/61/37/558356137.db2.gz ZNPUDPNRFOZHCM-UHFFFAOYSA-N 0 0 405.499 2.053 50 0 HEAARN COc1cccc(OCc2cc(C(=O)N(C)CCCCN3CCOCC3)no2)c1 ZINC000020452340 558366503 /nfs/dbraw/zinc/36/65/03/558366503.db2.gz JBMVLHCGISWTNM-UHFFFAOYSA-N 0 0 403.479 2.447 50 0 HEAARN O=C(c1ccc(Cn2cnnn2)cc1)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1 ZINC000012299628 558369525 /nfs/dbraw/zinc/36/95/25/558369525.db2.gz CXIGLCOECNXCFB-IBGZPJMESA-N 0 0 420.473 2.209 50 0 HEAARN CN(C)C(=O)N1CCC(C(=O)N2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)CC1 ZINC000012304476 558373791 /nfs/dbraw/zinc/37/37/91/558373791.db2.gz RZRMCDUPEKFELF-GOSISDBHSA-N 0 0 416.522 2.254 50 0 HEAARN Cc1ccc(N([C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000020472260 558374077 /nfs/dbraw/zinc/37/40/77/558374077.db2.gz AUZKEQUELQTDMV-IBGZPJMESA-N 0 0 415.559 2.494 50 0 HEAARN COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)Cc2ccncc2C)cc1C ZINC000012317929 558381329 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NC(=O)N1CCC[C@H](C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)C1 ZINC000012579261 558432061 /nfs/dbraw/zinc/43/20/61/558432061.db2.gz OSOYVGSKOACUAF-SFHVURJKSA-N 0 0 418.513 2.251 50 0 HEAARN O=C(NC[C@H]1CCCO1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000021329574 558435831 /nfs/dbraw/zinc/43/58/31/558435831.db2.gz PHBBDRWVVLWYHD-OAHLLOKOSA-N 0 0 420.453 2.401 50 0 HEAARN CCN(CC)S(=O)(=O)N1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1 ZINC000021398476 558437930 /nfs/dbraw/zinc/43/79/30/558437930.db2.gz YKJWSNMCCTYRFR-UHFFFAOYSA-N 0 0 413.931 2.094 50 0 HEAARN CC[C@H](C)[C@H](NC(=O)CSc1nc2ccccc2c2nc(C)nn21)C(=O)OC ZINC000021601733 558443073 /nfs/dbraw/zinc/44/30/73/558443073.db2.gz SJXLNGXQGODULW-ZBEGNZNMSA-N 0 0 401.492 2.382 50 0 HEAARN CC(C)NC(=O)NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000021762876 558447880 /nfs/dbraw/zinc/44/78/80/558447880.db2.gz DAPQUXGOPONQSG-UHFFFAOYSA-N 0 0 416.400 2.094 50 0 HEAARN Cc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)no2)cc1F ZINC000021787822 558448581 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415.559 2.468 50 0 HEAARN Cc1coc2cc3oc(=O)c(CC(=O)N[C@]4(C)CCS(=O)(=O)C4)c(C)c3cc12 ZINC000013624916 558550725 /nfs/dbraw/zinc/55/07/25/558550725.db2.gz QWFHSOAMKSMFNZ-HXUWFJFHSA-N 0 0 403.456 2.392 50 0 HEAARN C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O ZINC000023347983 558550844 /nfs/dbraw/zinc/55/08/44/558550844.db2.gz KRFFNENZGLVGIG-CQSZACIVSA-N 0 0 413.503 2.253 50 0 HEAARN Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(C)c21 ZINC000013625102 558550983 /nfs/dbraw/zinc/55/09/83/558550983.db2.gz QMAAHFBFPBYOSK-CYBMUJFWSA-N 0 0 403.456 2.310 50 0 HEAARN CC(=O)CCc1ccc(OC[C@H](O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000023389461 558556351 /nfs/dbraw/zinc/55/63/51/558556351.db2.gz VMWVKTKUYYAMTH-GOSISDBHSA-N 0 0 409.486 2.316 50 0 HEAARN CS(=O)(=O)N1CCc2cc(C(=O)NCc3ccc(NC(=O)C4CC4)cc3)ccc21 ZINC000010903088 558556513 /nfs/dbraw/zinc/55/65/13/558556513.db2.gz RPYKJRVMUPDPJY-UHFFFAOYSA-N 0 0 413.499 2.287 50 0 HEAARN Cn1cccc1C(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000023418272 558557730 /nfs/dbraw/zinc/55/77/30/558557730.db2.gz YYVDMPOJWRBCEO-UHFFFAOYSA-N 0 0 409.419 2.442 50 0 HEAARN COc1ccccc1NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1 ZINC000004438375 558559665 /nfs/dbraw/zinc/55/96/65/558559665.db2.gz ALCJFAQHSPHHOL-OAHLLOKOSA-N 0 0 420.487 2.161 50 0 HEAARN CCOc1ccc(C(=O)NCC(=O)OCC(=O)N(C(C)C)C(C)C)cc1OCC ZINC000023536680 558560915 /nfs/dbraw/zinc/56/09/15/558560915.db2.gz NDRNOCOMZJAQCG-UHFFFAOYSA-N 0 0 408.495 2.402 50 0 HEAARN CCOC(=O)C1=C(COC(=O)c2ccc(F)cc2N)NC(=O)N[C@@H]1c1cccs1 ZINC000010919023 558562843 /nfs/dbraw/zinc/56/28/43/558562843.db2.gz ZDQYUIQMLJYYMK-MRXNPFEDSA-N 0 0 419.434 2.498 50 0 HEAARN CC(C)N(Cc1cc(=O)[nH]c2ccccc12)C(=S)NCCCN1CCOCC1 ZINC000013685408 558569359 /nfs/dbraw/zinc/56/93/59/558569359.db2.gz PIBLDJLGMFDZHH-UHFFFAOYSA-N 0 0 402.564 2.335 50 0 HEAARN COc1cc(-c2nc(CC(=O)NCCc3c[nH]cn3)cs2)cc(OC)c1OC ZINC000013689001 558571421 /nfs/dbraw/zinc/57/14/21/558571421.db2.gz ZGUCAJIETVOVKB-UHFFFAOYSA-N 0 0 402.476 2.460 50 0 HEAARN Cn1c(CNC(=O)[C@@H]2CCCO2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 ZINC000013690125 558572324 /nfs/dbraw/zinc/57/23/24/558572324.db2.gz XBJBQJCPTSNOFC-SFHVURJKSA-N 0 0 414.487 2.169 50 0 HEAARN COc1ccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1OC ZINC000013692995 558574375 /nfs/dbraw/zinc/57/43/75/558574375.db2.gz GWHBCOSLPIAFLD-AWEZNQCLSA-N 0 0 419.503 2.391 50 0 HEAARN CCn1cc(C(=O)OCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c2ccccc21 ZINC000023762259 558574742 /nfs/dbraw/zinc/57/47/42/558574742.db2.gz QTZRDESXJXDVFQ-UHFFFAOYSA-N 0 0 412.446 2.104 50 0 HEAARN O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000023762589 558574751 /nfs/dbraw/zinc/57/47/51/558574751.db2.gz WXCCJYXNZJUXTL-UHFFFAOYSA-N 0 0 418.497 2.135 50 0 HEAARN CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1 ZINC000023800998 558576145 /nfs/dbraw/zinc/57/61/45/558576145.db2.gz XJAVCRDCNWDHSO-UHFFFAOYSA-N 0 0 416.547 2.116 50 0 HEAARN O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccncc2)CC1)c1ccco1 ZINC000023866493 558578299 /nfs/dbraw/zinc/57/82/99/558578299.db2.gz UXOQRALTCBCCIB-NRFANRHFSA-N 0 0 418.497 2.360 50 0 HEAARN CS(=O)(=O)N1CCC(NC(=O)c2ccccc2NC(=O)c2ccccc2)CC1 ZINC000023881400 558579790 /nfs/dbraw/zinc/57/97/90/558579790.db2.gz OCTHGDOWNKZRCI-UHFFFAOYSA-N 0 0 401.488 2.093 50 0 HEAARN Cc1c(C)c2ccc(OCC(=O)NCCC(=O)Nc3nccs3)cc2oc1=O ZINC000013718528 558580618 /nfs/dbraw/zinc/58/06/18/558580618.db2.gz NIHVGGLBYDRATB-UHFFFAOYSA-N 0 0 401.444 2.390 50 0 HEAARN Cc1nnsc1C(=O)Nc1cc(-c2ccccc2)nn1[C@H]1CCS(=O)(=O)C1 ZINC000013720654 558581674 /nfs/dbraw/zinc/58/16/74/558581674.db2.gz OJETVYDZOIIELT-ZDUSSCGKSA-N 0 0 403.489 2.322 50 0 HEAARN O=C(c1cccc(-n2cnnn2)c1)N1CCN(Cc2nc3ccccc3s2)CC1 ZINC000023956258 558582669 /nfs/dbraw/zinc/58/26/69/558582669.db2.gz JZWMRYCAWOJHLA-UHFFFAOYSA-N 0 0 405.487 2.230 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1NC(C)=O ZINC000023989570 558583579 /nfs/dbraw/zinc/58/35/79/558583579.db2.gz OQCLIQMCVMYKIX-UHFFFAOYSA-N 0 0 409.533 2.222 50 0 HEAARN CN1CCN(C(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)CC1 ZINC000023994686 558584023 /nfs/dbraw/zinc/58/40/23/558584023.db2.gz CGMCZWYYMRJXIV-UHFFFAOYSA-N 0 0 404.514 2.346 50 0 HEAARN Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000023995284 558584296 /nfs/dbraw/zinc/58/42/96/558584296.db2.gz YYZDLEHEVUOCDA-CQSZACIVSA-N 0 0 423.922 2.248 50 0 HEAARN CN(C)S(=O)(=O)c1cc(C(=O)NCCc2ccccn2)ccc1Br ZINC000024043123 558585903 /nfs/dbraw/zinc/58/59/03/558585903.db2.gz RKKYUSIPPZWTPJ-UHFFFAOYSA-N 0 0 412.309 2.067 50 0 HEAARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2[nH]cnc2c1 ZINC000024069976 558587624 /nfs/dbraw/zinc/58/76/24/558587624.db2.gz FXTSYNGJYPPBOM-OAHLLOKOSA-N 0 0 401.492 2.008 50 0 HEAARN Cn1c2nc3n(cc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)c2c(=O)n(C)c1=O ZINC000013786838 558593532 /nfs/dbraw/zinc/59/35/32/558593532.db2.gz ONLWMTWPOFCYIO-CQSZACIVSA-N 0 0 413.865 2.186 50 0 HEAARN C[C@H](C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1)n1c2ccccc2oc1=O ZINC000024260193 558593630 /nfs/dbraw/zinc/59/36/30/558593630.db2.gz RGIGOPGSIZIXHG-OAHLLOKOSA-N 0 0 424.457 2.065 50 0 HEAARN COc1ccc(CN2CCN(Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)CC2)cc1 ZINC000024292969 558594265 /nfs/dbraw/zinc/59/42/65/558594265.db2.gz DMPIWUPCCDWFPW-UHFFFAOYSA-N 0 0 424.501 2.267 50 0 HEAARN CCc1c(C(=O)N2CCN(Cc3ccccc3F)CC2)cnn1-c1ccc(OC)nn1 ZINC000024479262 558598746 /nfs/dbraw/zinc/59/87/46/558598746.db2.gz FZKVRYCDJSVFOO-UHFFFAOYSA-N 0 0 424.480 2.330 50 0 HEAARN Nc1nnc(S[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)s1 ZINC000013858015 558598781 /nfs/dbraw/zinc/59/87/81/558598781.db2.gz BUQVEGLNRIDVNI-ZDUSSCGKSA-N 0 0 421.529 2.240 50 0 HEAARN CCN(C)S(=O)(=O)c1c(C)nn(CC(=O)N2CCCc3cc(OC)ccc32)c1C ZINC000059852822 558598960 /nfs/dbraw/zinc/59/89/60/558598960.db2.gz UHGLUOYXSYWIAP-UHFFFAOYSA-N 0 0 420.535 2.128 50 0 HEAARN Cc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)N[C@H]1CCCc2ccccc21 ZINC000024487299 558599014 /nfs/dbraw/zinc/59/90/14/558599014.db2.gz RKDMRIDZSBMIOO-LIRRHRJNSA-N 0 0 416.499 2.382 50 0 HEAARN COc1ccc(N2C[C@@H](NC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1OC ZINC000004479835 558602359 /nfs/dbraw/zinc/60/23/59/558602359.db2.gz DOOOVRVDGAGVOT-AWEZNQCLSA-N 0 0 413.430 2.402 50 0 HEAARN Cc1nn(CC(C)C)c2sc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc12 ZINC000024602114 558602471 /nfs/dbraw/zinc/60/24/71/558602471.db2.gz ZVHIGSGTEQXGEI-HNNXBMFYSA-N 0 0 424.592 2.007 50 0 HEAARN CCOC(=O)N1CCN(C(=O)/C(=C\c2ccc(OC)cc2)n2ccccc2=O)CC1 ZINC000013940585 558604235 /nfs/dbraw/zinc/60/42/35/558604235.db2.gz VPFMGYHYVWVIKJ-KNTRCKAVSA-N 0 0 411.458 2.156 50 0 HEAARN CCN(Cc1ccc(OC)c(F)c1)S(=O)(=O)CCn1nnc(-c2ccccc2)n1 ZINC000024705683 558607974 /nfs/dbraw/zinc/60/79/74/558607974.db2.gz QXVUZGOALFCDLY-UHFFFAOYSA-N 0 0 419.482 2.340 50 0 HEAARN CCc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)CC2=O)cc1 ZINC000024745503 558609270 /nfs/dbraw/zinc/60/92/70/558609270.db2.gz JHKPXCLXURDCOL-INIZCTEOSA-N 0 0 422.437 2.359 50 0 HEAARN Cc1c(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cccc1-n1cnnn1 ZINC000024773673 558612260 /nfs/dbraw/zinc/61/22/60/558612260.db2.gz NTUAETUEKQCLTE-UHFFFAOYSA-N 0 0 405.867 2.427 50 0 HEAARN Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c(C)n1C1CC1 ZINC000014022889 558614594 /nfs/dbraw/zinc/61/45/94/558614594.db2.gz LTGFMLZYICHQBV-UHFFFAOYSA-N 0 0 420.535 2.234 50 0 HEAARN CC(C)n1nnnc1SCCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000024836574 558616075 /nfs/dbraw/zinc/61/60/75/558616075.db2.gz ZINQJFTZNZCJOC-UHFFFAOYSA-N 0 0 424.552 2.159 50 0 HEAARN CCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1 ZINC000004505296 558616173 /nfs/dbraw/zinc/61/61/73/558616173.db2.gz WNJIYAIMIVXPKN-ZDUSSCGKSA-N 0 0 410.355 2.427 50 0 HEAARN COc1ccccc1-n1nnnc1S[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 ZINC000014076901 558618035 /nfs/dbraw/zinc/61/80/35/558618035.db2.gz IDVZVFSKOXPVRB-LBPRGKRZSA-N 0 0 413.459 2.197 50 0 HEAARN O=C(CCc1ccc(-c2ccccc2)o1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000014083345 558618286 /nfs/dbraw/zinc/61/82/86/558618286.db2.gz GPHMGTNZXACPGI-GOSISDBHSA-N 0 0 402.516 2.211 50 0 HEAARN CCOc1ccc(-c2nnc3n(Cc4ccccc4)c4c(n23)n(C)c(=O)[nH]c4=O)cc1 ZINC000010970010 558621775 /nfs/dbraw/zinc/62/17/75/558621775.db2.gz JFNJZTGCASYSQW-UHFFFAOYSA-N 0 0 416.441 2.185 50 0 HEAARN Cc1ccc(NC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1S(N)(=O)=O ZINC000014121370 558622402 /nfs/dbraw/zinc/62/24/02/558622402.db2.gz FMFSCNZVMROKNE-KRWDZBQOSA-N 0 0 404.492 2.427 50 0 HEAARN O=C(Nc1ccc(-n2cncn2)cc1)c1ccc(F)c(S(=O)(=O)NC2CC2)c1 ZINC000024976404 558623822 /nfs/dbraw/zinc/62/38/22/558623822.db2.gz FYAHOWCZURFPQZ-UHFFFAOYSA-N 0 0 401.423 2.099 50 0 HEAARN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)nc(Cl)n1 ZINC000014134864 558624108 /nfs/dbraw/zinc/62/41/08/558624108.db2.gz GSWGHHKJHQFASI-UHFFFAOYSA-N 0 0 417.274 2.057 50 0 HEAARN C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)OC(F)(F)O2 ZINC000024986885 558625221 /nfs/dbraw/zinc/62/52/21/558625221.db2.gz IPIABNHFYMNKSP-SECBINFHSA-N 0 0 402.350 2.453 50 0 HEAARN COc1ccc(C(=O)Nc2nnc(C)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000014161317 558626074 /nfs/dbraw/zinc/62/60/74/558626074.db2.gz DUOOZEGGLSFBQJ-UHFFFAOYSA-N 0 0 416.459 2.460 50 0 HEAARN NC(=O)c1cnc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)s1 ZINC000024992585 558626409 /nfs/dbraw/zinc/62/64/09/558626409.db2.gz RGFYNJUVEAMTTL-UHFFFAOYSA-N 0 0 405.439 2.253 50 0 HEAARN COC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1c(C)nn(-c3ccccc3)c1C)c2=O ZINC000025058437 558629446 /nfs/dbraw/zinc/62/94/46/558629446.db2.gz ZIUQNRKRRXDQGU-UHFFFAOYSA-N 0 0 404.426 2.327 50 0 HEAARN COC(=O)c1ccc(Cl)c(NC(=O)CN(C)S(=O)(=O)c2cccs2)c1 ZINC000025065829 558630067 /nfs/dbraw/zinc/63/00/67/558630067.db2.gz GVQIMRPFBJMURB-UHFFFAOYSA-N 0 0 402.881 2.447 50 0 HEAARN CSc1ncc(Cl)c(C(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)n1 ZINC000025134261 558632181 /nfs/dbraw/zinc/63/21/81/558632181.db2.gz AVPPUXJOISMVBC-UHFFFAOYSA-N 0 0 421.331 2.214 50 0 HEAARN CC(C)c1nc([C@@H]2CCCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)no1 ZINC000072232239 558632287 /nfs/dbraw/zinc/63/22/87/558632287.db2.gz SKIDUTJZVTVLKV-OAHLLOKOSA-N 0 0 406.508 2.463 50 0 HEAARN CCCNC(=O)CNS(=O)(=O)c1cc(Br)ccc1Br ZINC000014197762 558634389 /nfs/dbraw/zinc/63/43/89/558634389.db2.gz KRUNWDLDGXCOBH-UHFFFAOYSA-N 0 0 414.119 2.016 50 0 HEAARN CCCCNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 ZINC000004519634 558638113 /nfs/dbraw/zinc/63/81/13/558638113.db2.gz QIYVTPYTPRKZSM-MRXNPFEDSA-N 0 0 412.508 2.435 50 0 HEAARN O=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCN(c2cnccn2)CC1 ZINC000025343111 558639101 /nfs/dbraw/zinc/63/91/01/558639101.db2.gz GHFSDDHRXXECSV-UHFFFAOYSA-N 0 0 420.439 2.456 50 0 HEAARN COc1ccc(CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cn1 ZINC000010990586 558641721 /nfs/dbraw/zinc/64/17/21/558641721.db2.gz IHAQWFOKOZEMTD-UHFFFAOYSA-N 0 0 407.467 2.334 50 0 HEAARN CCc1ccc(C(=O)N2CCN(C(=O)Cn3c4ccccc4n(CC)c3=O)CC2)cc1 ZINC000025468710 558641908 /nfs/dbraw/zinc/64/19/08/558641908.db2.gz XAVXYGSDAGMBNA-UHFFFAOYSA-N 0 0 420.513 2.370 50 0 HEAARN O=C1c2ccccc2C(=O)N1CSc1nnc(NCCCN2CCOCC2)s1 ZINC000025561287 558643919 /nfs/dbraw/zinc/64/39/19/558643919.db2.gz 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CCCCn1nnnc1Cn1nc(C)c(S(=O)(=O)N2CCc3ccccc32)c1C ZINC000014248785 558649119 /nfs/dbraw/zinc/64/91/19/558649119.db2.gz SVFZGPGYEDSWMO-UHFFFAOYSA-N 0 0 415.523 2.086 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)c1ccccc1 ZINC000014249896 558649462 /nfs/dbraw/zinc/64/94/62/558649462.db2.gz MRGJIQQWNPIWEB-HNNXBMFYSA-N 0 0 404.488 2.207 50 0 HEAARN COc1ccc(C(=O)NCC(=O)NCCc2nccn2Cc2ccccc2)cc1OC ZINC000026216665 558657314 /nfs/dbraw/zinc/65/73/14/558657314.db2.gz PAIPDNXZDXAMIG-UHFFFAOYSA-N 0 0 422.485 2.037 50 0 HEAARN CCS(=O)(=O)N1CCC(NC(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)CC1 ZINC000026309893 558659059 /nfs/dbraw/zinc/65/90/59/558659059.db2.gz AXQADFJMTLWNKW-CQSZACIVSA-N 0 0 422.551 2.209 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC[C@H](C3OCCO3)C2)cc1Br ZINC000069952074 558660068 /nfs/dbraw/zinc/66/00/68/558660068.db2.gz WGDIOFLHBVFWKX-NSHDSACASA-N 0 0 406.298 2.231 50 0 HEAARN CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)c2cc3ccccc3o2)CC1 ZINC000026731799 558664626 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COc1ccccc1CNC(=O)c1nnn(CC(=O)Nc2ccc(C)c(C)c2)c1N ZINC000004878038 559195765 /nfs/dbraw/zinc/19/57/65/559195765.db2.gz HKFGIKSOIFLIKB-UHFFFAOYSA-N 0 0 408.462 2.054 50 0 HEAARN CCN(C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)[C@H]1CCS(=O)(=O)C1 ZINC000004890202 559198000 /nfs/dbraw/zinc/19/80/00/559198000.db2.gz FDIAZQVLFZIOBM-HNNXBMFYSA-N 0 0 418.515 2.239 50 0 HEAARN Cc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4nonc43)C2)cc1 ZINC000004909421 559201355 /nfs/dbraw/zinc/20/13/55/559201355.db2.gz MLJQSMOZVCOPTM-MRXNPFEDSA-N 0 0 414.487 2.248 50 0 HEAARN CN1C(=O)N(C)C(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CCSC[C@H]32)C1=O ZINC000004914336 559203216 /nfs/dbraw/zinc/20/32/16/559203216.db2.gz NEMYAPXOUKMRMD-ZDUSSCGKSA-N 0 0 413.421 2.220 50 0 HEAARN CC(=O)[C@H](C)n1c(=O)c2c(nc3n(CCc4ccccc4)c(C)c(C)n32)n(C)c1=O ZINC000004912212 559203845 /nfs/dbraw/zinc/20/38/45/559203845.db2.gz GNHICBDHCMEMHH-HNNXBMFYSA-N 0 0 407.474 2.159 50 0 HEAARN COCCNC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C ZINC000004936115 559210749 /nfs/dbraw/zinc/21/07/49/559210749.db2.gz IZIDWEHEUWMNMN-UHFFFAOYSA-N 0 0 413.478 2.121 50 0 HEAARN COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 ZINC000004937878 559211185 /nfs/dbraw/zinc/21/11/85/559211185.db2.gz YJNKLZOBGNWEEF-SNVBAGLBSA-N 0 0 412.851 2.383 50 0 HEAARN Cc1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)nnn1-c1ccc(C)c(Cl)c1 ZINC000004938516 559211503 /nfs/dbraw/zinc/21/15/03/559211503.db2.gz XEFGEYAOLBZRGF-UHFFFAOYSA-N 0 0 405.867 2.437 50 0 HEAARN Cc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)Nc1cccc(Cl)c1 ZINC000004942056 559213266 /nfs/dbraw/zinc/21/32/66/559213266.db2.gz ULANHPSWDBQCHW-UHFFFAOYSA-N 0 0 404.879 2.325 50 0 HEAARN Cc1occc1-c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1C ZINC000004948028 559213827 /nfs/dbraw/zinc/21/38/27/559213827.db2.gz DXKSMILXAHXWNE-UHFFFAOYSA-N 0 0 415.475 2.053 50 0 HEAARN CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 ZINC000004943992 559214553 /nfs/dbraw/zinc/21/45/53/559214553.db2.gz CRDIEWTZGDQBKR-UHFFFAOYSA-N 0 0 406.460 2.430 50 0 HEAARN Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccccc1F ZINC000004944008 559214563 /nfs/dbraw/zinc/21/45/63/559214563.db2.gz SSZDIJQOJZPFPG-UHFFFAOYSA-N 0 0 408.451 2.173 50 0 HEAARN CCOC(=O)Cn1c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2oc1=O ZINC000004958918 559216493 /nfs/dbraw/zinc/21/64/93/559216493.db2.gz LKZDVEABYMYKRZ-UHFFFAOYSA-N 0 0 412.508 2.460 50 0 HEAARN COc1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)o2)cc1 ZINC000004969341 559219004 /nfs/dbraw/zinc/21/90/04/559219004.db2.gz XXFWJCHXZMCQLU-UHFFFAOYSA-N 0 0 412.471 2.417 50 0 HEAARN COc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1 ZINC000004971656 559220806 /nfs/dbraw/zinc/22/08/06/559220806.db2.gz NETQEYVJIUZROY-UHFFFAOYSA-N 0 0 416.499 2.431 50 0 HEAARN COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1OC ZINC000005005130 559226940 /nfs/dbraw/zinc/22/69/40/559226940.db2.gz ZFCTULBVEHREPM-CQSZACIVSA-N 0 0 422.507 2.083 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)Nc1ccc(F)c(F)c1 ZINC000005010608 559228027 /nfs/dbraw/zinc/22/80/27/559228027.db2.gz ARWFSNUWLJONKA-UHFFFAOYSA-N 0 0 409.414 2.157 50 0 HEAARN COC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000005018294 559228864 /nfs/dbraw/zinc/22/88/64/559228864.db2.gz ANMSRIKARCVMKF-NSHDSACASA-N 0 0 411.896 2.347 50 0 HEAARN O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NCc1ccccc1 ZINC000005032478 559231433 /nfs/dbraw/zinc/23/14/33/559231433.db2.gz IYQAGXKRICWCPS-UHFFFAOYSA-N 0 0 408.849 2.006 50 0 HEAARN O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)NCc1ccccc1Cl ZINC000005032812 559231533 /nfs/dbraw/zinc/23/15/33/559231533.db2.gz LUVADGCEFBXGIT-UHFFFAOYSA-N 0 0 412.812 2.086 50 0 HEAARN COC(CNC(=O)C[S@@](=O)Cc1nc(-c2ccccc2Cl)oc1C)OC ZINC000005058206 559238401 /nfs/dbraw/zinc/23/84/01/559238401.db2.gz HQZXNRYQYWKCJB-AREMUKBSSA-N 0 0 400.884 2.287 50 0 HEAARN CCN1CCC[C@H]1CNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C ZINC000005058485 559238733 /nfs/dbraw/zinc/23/87/33/559238733.db2.gz YCRZMPWEZMVDCE-KRWDZBQOSA-N 0 0 419.547 2.474 50 0 HEAARN O=C(NCc1cccs1)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc21 ZINC000005068273 559240378 /nfs/dbraw/zinc/24/03/78/559240378.db2.gz QHJBGBXGXMULBZ-CYBMUJFWSA-N 0 0 408.530 2.222 50 0 HEAARN CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000005068438 559240461 /nfs/dbraw/zinc/24/04/61/559240461.db2.gz HHZPFGSBCVAPPY-UHFFFAOYSA-N 0 0 407.879 2.484 50 0 HEAARN CC[C@@H](C)N(C(=O)COC(=O)c1nc(Cl)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 ZINC000011710736 559245465 /nfs/dbraw/zinc/24/54/65/559245465.db2.gz ZVFWWTAOIUUKFZ-GHMZBOCLSA-N 0 0 423.318 2.359 50 0 HEAARN Cn1ccnc1[C@H](NC(=O)C[C@H]1NC(=O)N(c2ccccc2)C1=O)c1ccccc1 ZINC000409414245 559249767 /nfs/dbraw/zinc/24/97/67/559249767.db2.gz JKNYPYNIXJZJSB-IEBWSBKVSA-N 0 0 403.442 2.141 50 0 HEAARN COc1ccc(-n2c3nc(CCc4ccccc4)nc(C(N)=O)c3[nH]c2=O)c(OC)c1 ZINC000005143590 559252132 /nfs/dbraw/zinc/25/21/32/559252132.db2.gz DHLIEXNAHZWALG-UHFFFAOYSA-N 0 0 419.441 2.010 50 0 HEAARN COc1ccc(-n2c3nc(-c4cccc(C)c4)nc(C(N)=O)c3[nH]c2=O)c(OC)c1 ZINC000005143602 559252167 /nfs/dbraw/zinc/25/21/67/559252167.db2.gz PRWAZUSVCAGQDW-UHFFFAOYSA-N 0 0 405.414 2.200 50 0 HEAARN COc1ccc(OC)c(-c2nc3c([nH]c(=O)n3-c3ccc(C)cc3)c(C(N)=O)n2)c1 ZINC000005151768 559254017 /nfs/dbraw/zinc/25/40/17/559254017.db2.gz YCRIAILNAGUJNX-UHFFFAOYSA-N 0 0 405.414 2.200 50 0 HEAARN COc1ccc(F)cc1S(=O)(=O)NCCCn1nc(-c2ccccc2)ccc1=O ZINC000011738485 559256305 /nfs/dbraw/zinc/25/63/05/559256305.db2.gz GHMLCAVHGIVMFK-UHFFFAOYSA-N 0 0 417.462 2.427 50 0 HEAARN O=C(NCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H]1C1(O)CCCC1 ZINC000100710408 559259322 /nfs/dbraw/zinc/25/93/22/559259322.db2.gz AZLBELZNTLQDJJ-UXHICEINSA-N 0 0 406.482 2.409 50 0 HEAARN Cc1ccc(CN2C[C@H](C(=O)N3CCC[C@@H]3CN3C[C@@H](C)O[C@H](C)C3)CC2=O)cc1 ZINC000248078859 559261958 /nfs/dbraw/zinc/26/19/58/559261958.db2.gz IDGMZEBFGVYNAO-UGESXGAOSA-N 0 0 413.562 2.444 50 0 HEAARN COc1ccc(C)c(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1 ZINC000011858215 559262936 /nfs/dbraw/zinc/26/29/36/559262936.db2.gz BIHKNIIPJHDBPI-ZDUSSCGKSA-N 0 0 424.500 2.117 50 0 HEAARN O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000011904492 559266098 /nfs/dbraw/zinc/26/60/98/559266098.db2.gz RXARDIMRAXOWBF-UHFFFAOYSA-N 0 0 400.865 2.207 50 0 HEAARN CCN(Cc1ccccc1)S(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1 ZINC000011904909 559266398 /nfs/dbraw/zinc/26/63/98/559266398.db2.gz UZMJUVHKLWCQSI-OAHLLOKOSA-N 0 0 422.528 2.210 50 0 HEAARN CCN(Cc1ccccc1)S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C ZINC000011905953 559266545 /nfs/dbraw/zinc/26/65/45/559266545.db2.gz MMNTXFMVUTVFBS-UHFFFAOYSA-N 0 0 422.528 2.272 50 0 HEAARN CCOC(=O)[C@H]1CCCN1S(=O)(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000248288518 559269882 /nfs/dbraw/zinc/26/98/82/559269882.db2.gz HXSVRZGXDVNEDE-DLBZAZTESA-N 0 0 424.519 2.257 50 0 HEAARN COc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1F ZINC000005198933 559292332 /nfs/dbraw/zinc/29/23/32/559292332.db2.gz RJVXFMMMJNZVBB-HXUWFJFHSA-N 0 0 400.362 2.213 50 0 HEAARN COc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 ZINC000012371596 560211707 /nfs/dbraw/zinc/21/17/07/560211707.db2.gz HWSOTXVUDVRXCK-UHFFFAOYSA-N 0 0 421.453 2.121 50 0 biogenic,in-vitro HEAARN CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1n[nH]c(-c3ccccc3)n1)C2=O ZINC000005210018 560538943 /nfs/dbraw/zinc/53/89/43/560538943.db2.gz BOYFDHWYYWMBFT-UHFFFAOYSA-N 0 0 414.491 2.096 50 0 HEAARN Cc1nc(Cc2ccccc2)sc1C(=O)N1CCN([C@H]2CCCCNC2=O)CC1 ZINC000078878828 560540575 /nfs/dbraw/zinc/54/05/75/560540575.db2.gz LIRKRFDNJWJYCE-SFHVURJKSA-N 0 0 412.559 2.469 50 0 HEAARN O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 ZINC000005212599 560542592 /nfs/dbraw/zinc/54/25/92/560542592.db2.gz POQABTUVSDCLKV-UHFFFAOYSA-N 0 0 404.806 2.023 50 0 aggregator HEAARN COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)c2ccccc2)c1C ZINC000005231901 560547745 /nfs/dbraw/zinc/54/77/45/560547745.db2.gz BDQLZPONUCOFLF-UONOGXRCSA-N 0 0 400.431 2.351 50 0 HEAARN CC(C)NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 ZINC000005253023 560551782 /nfs/dbraw/zinc/55/17/82/560551782.db2.gz DXHFXIQAZVLNRN-UHFFFAOYSA-N 0 0 407.517 2.353 50 0 HEAARN Cc1nc(NC(=O)CC[C@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)sc1C ZINC000206230235 560554873 /nfs/dbraw/zinc/55/48/73/560554873.db2.gz MNARCEZQAVKCAR-CYBMUJFWSA-N 0 0 416.459 2.328 50 0 HEAARN COc1ccc2[nH]cc(CCNC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)c2c1 ZINC000206229388 560554895 /nfs/dbraw/zinc/55/48/95/560554895.db2.gz DFWPVXMTMIVXFQ-HXUWFJFHSA-N 0 0 420.469 2.366 50 0 HEAARN COc1ccc(CCN2C(=O)N[C@H](CC(=O)Nc3ccc4c(c3)ncn4C)C2=O)cc1 ZINC000206237187 560554943 /nfs/dbraw/zinc/55/49/43/560554943.db2.gz APOAZOWIEXQJRB-GOSISDBHSA-N 0 0 421.457 2.074 50 0 HEAARN COc1ccccc1N1CCN(C(=O)C2CN(C(=O)c3ccc(F)c(F)c3)C2)CC1 ZINC000062022623 560567342 /nfs/dbraw/zinc/56/73/42/560567342.db2.gz FCZJAFPXPPFJFY-UHFFFAOYSA-N 0 0 415.440 2.394 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1 ZINC000005388889 560580262 /nfs/dbraw/zinc/58/02/62/560580262.db2.gz LMJKDAGALLPYEP-UHFFFAOYSA-N 0 0 423.469 2.295 50 0 HEAARN Cn1c2ccccc2c(=O)n([C@@H](Cc2ccccc2)C(=O)NCc2ccoc2)c1=O ZINC000005429326 560586484 /nfs/dbraw/zinc/58/64/84/560586484.db2.gz VETGTLBVJHYIEM-FQEVSTJZSA-N 0 0 403.438 2.393 50 0 HEAARN Cc1ccc(Cn2c(=O)c3c(nc4n3CCCN4Cc3ccco3)n(C)c2=O)cc1 ZINC000005459883 560590712 /nfs/dbraw/zinc/59/07/12/560590712.db2.gz YLXSAXZNYFGFDG-UHFFFAOYSA-N 0 0 405.458 2.257 50 0 HEAARN COc1cc(/C=C/C(=O)OCC(=O)NC(=O)c2cccn2C)ccc1OC(F)F ZINC000003341271 560593790 /nfs/dbraw/zinc/59/37/90/560593790.db2.gz GAFOPNGUHUYDPN-SOFGYWHQSA-N 0 0 408.357 2.148 50 0 HEAARN O=C(CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)CCC3)N1CCCCC1 ZINC000005477688 560594738 /nfs/dbraw/zinc/59/47/38/560594738.db2.gz KFDXSQZYNOGLHC-UHFFFAOYSA-N 0 0 413.532 2.483 50 0 HEAARN CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1N1CCOCC1 ZINC000003541844 560596345 /nfs/dbraw/zinc/59/63/45/560596345.db2.gz XKSZZLAYEFYDSN-UHFFFAOYSA-N 0 0 400.454 2.171 50 0 HEAARN COc1ccccc1N1C(=O)C[C@@H](N2CCN(c3ccc(C(C)=O)cc3)CC2)C1=O ZINC000136527568 560596915 /nfs/dbraw/zinc/59/69/15/560596915.db2.gz DKKDBDZQMGHBLN-HXUWFJFHSA-N 0 0 407.470 2.352 50 0 HEAARN Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(C)c2C)cc1C ZINC000004438545 560607012 /nfs/dbraw/zinc/60/70/12/560607012.db2.gz WVAYFUKLJZDTGX-UHFFFAOYSA-N 0 0 404.488 2.380 50 0 HEAARN O=C(NCc1ccc[n+](CCCCS(=O)(=O)[O-])c1)c1ccc(OC(F)F)cc1 ZINC000005573727 560623284 /nfs/dbraw/zinc/62/32/84/560623284.db2.gz SCLXVGJTDQSXRH-UHFFFAOYSA-O 0 0 415.438 2.174 50 0 HEAARN COc1ccccc1NC(=O)[C@@H](C)OC(=O)CSCC(=O)Nc1cc(C)on1 ZINC000005037747 560623886 /nfs/dbraw/zinc/62/38/86/560623886.db2.gz HHAIXQNOTYVLRP-GFCCVEGCSA-N 0 0 407.448 2.234 50 0 HEAARN CCn1c2ccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)cc2[nH]c(=O)c1=O ZINC000005269317 560625627 /nfs/dbraw/zinc/62/56/27/560625627.db2.gz FLUCKTUPCBLOAV-CQSZACIVSA-N 0 0 403.442 2.386 50 0 HEAARN NC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1)occ(Oc1ccccc1)c2=O ZINC000005604132 560629713 /nfs/dbraw/zinc/62/97/13/560629713.db2.gz FMXHVDWCZGOYTE-KRWDZBQOSA-N 0 0 408.410 2.440 50 0 biogenic HEAARN O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(N2CCOCC2)cc1 ZINC000005620892 560632634 /nfs/dbraw/zinc/63/26/34/560632634.db2.gz SBWCJWXOCSZARM-UHFFFAOYSA-N 0 0 408.410 2.425 50 0 HEAARN CCOc1ccccc1-n1c(=O)[nH]c([O-])c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c1=O ZINC000017197858 560704201 /nfs/dbraw/zinc/70/42/01/560704201.db2.gz QPWKSKUMOHGWKT-HXUWFJFHSA-N 0 0 418.453 2.347 50 0 biogenic HEAARN CCOc1ccccc1-n1c(=O)[nH]c([O-])c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c1=O ZINC000017197854 560704287 /nfs/dbraw/zinc/70/42/87/560704287.db2.gz QPWKSKUMOHGWKT-FQEVSTJZSA-N 0 0 418.453 2.347 50 0 biogenic HEAARN COc1cc([C@@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccncc4)nn32)cc(OC)c1OC ZINC000017243884 560705222 /nfs/dbraw/zinc/70/52/22/560705222.db2.gz AIGXMPWETUJJTK-QGZVFWFLSA-N 0 0 422.445 2.140 50 0 HEAARN COc1ccc(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc(C)cc2)cn1 ZINC000017297096 560706268 /nfs/dbraw/zinc/70/62/68/560706268.db2.gz FAEWDDFGDBJWBY-MRXNPFEDSA-N 0 0 409.533 2.437 50 0 HEAARN CCS(=O)(=O)N1CCc2ccc(NC(=O)COc3ccccc3OC)cc2C1 ZINC000017316622 560708538 /nfs/dbraw/zinc/70/85/38/560708538.db2.gz LVNYJLFFAZARNK-UHFFFAOYSA-N 0 0 404.488 2.421 50 0 HEAARN Cc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C(=O)N(C)C)c2ccccc2)cc1 ZINC000017672301 560722419 /nfs/dbraw/zinc/72/24/19/560722419.db2.gz WWYFZVYYDGBTMU-LJQANCHMSA-N 0 0 404.488 2.036 50 0 HEAARN COc1ccc(C(=O)N2CCC[C@H](C(=O)NCC(=O)NC(C)C)C2)c2ccccc12 ZINC000017810273 560728682 /nfs/dbraw/zinc/72/86/82/560728682.db2.gz CYCHKKLZOCAJSV-INIZCTEOSA-N 0 0 411.502 2.341 50 0 HEAARN O=C(NCc1ccc([C@@H](O)c2ccco2)s1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000206687944 560729591 /nfs/dbraw/zinc/72/95/91/560729591.db2.gz GUPMWPQTXIBGAA-SFHVURJKSA-N 0 0 414.439 2.084 50 0 HEAARN O=C(NC(=S)N[C@@H]1CCCC[C@@H]1NC(=S)NC(=O)c1ccco1)c1ccco1 ZINC000017950536 560731228 /nfs/dbraw/zinc/73/12/28/560731228.db2.gz IZQVJPHHTVMUJJ-TXEJJXNPSA-N 0 0 420.516 2.093 50 0 HEAARN Nc1nc(COC(=O)CCN2C(=O)COc3ccccc32)nc(Nc2ccccc2)n1 ZINC000017990201 560732985 /nfs/dbraw/zinc/73/29/85/560732985.db2.gz BKMZABARDMHRKX-UHFFFAOYSA-N 0 0 420.429 2.056 50 0 HEAARN COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)COc1ccccc1OC ZINC000206796378 560747816 /nfs/dbraw/zinc/74/78/16/560747816.db2.gz BTTKINZOYOFMNQ-ZBFHGGJFSA-N 0 0 403.406 2.435 50 0 HEAARN COc1cccc2cc(C(=O)N3CCC(N4C(=O)CSC4=O)CC3)c(=O)oc21 ZINC000206983456 560752537 /nfs/dbraw/zinc/75/25/37/560752537.db2.gz XNXMXYHAUCNNHH-UHFFFAOYSA-N 0 0 402.428 2.102 50 0 HEAARN CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@H](C)NC(=O)c1ccco1 ZINC000009615155 560760049 /nfs/dbraw/zinc/76/00/49/560760049.db2.gz JFSNUWSRYGNIEO-VIFPVBQESA-N 0 0 421.508 2.273 50 0 HEAARN COCCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)/C=C/c1cccs1 ZINC000100872959 560761297 /nfs/dbraw/zinc/76/12/97/560761297.db2.gz PWMUGAHFKANOTA-CCHZAIEZSA-N 0 0 423.541 2.199 50 0 HEAARN CCOCCn1c2ccccc2s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100873326 560761369 /nfs/dbraw/zinc/76/13/69/560761369.db2.gz ZGUFMTPKZZKSNJ-DQRAZIAOSA-N 0 0 409.467 2.463 50 0 HEAARN COC(=O)Cn1c2c(cccc2OC)s/c1=N\C(=O)[C@@H]1COc2ccccc2O1 ZINC000100910699 560762414 /nfs/dbraw/zinc/76/24/14/560762414.db2.gz UHNNXCVTKXQIDI-ANNUQZOISA-N 0 0 414.439 2.152 50 0 HEAARN COc1cc(NC(=O)COC(=O)c2ccc3c(c2)OCC(=O)N3)c(OC)cc1Cl ZINC000011064284 560771243 /nfs/dbraw/zinc/77/12/43/560771243.db2.gz YQHLDJWYQLIGID-UHFFFAOYSA-N 0 0 420.805 2.484 50 0 HEAARN COc1cc(CCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc(OC)c1OC ZINC000018023655 560771886 /nfs/dbraw/zinc/77/18/86/560771886.db2.gz ZUPKRKUDONVGJV-UHFFFAOYSA-N 0 0 419.478 2.177 50 0 HEAARN COc1ccc(-c2nnc3ccc(OCCNC(=O)c4ccco4)nn32)cc1OC ZINC000011693939 560773864 /nfs/dbraw/zinc/77/38/64/560773864.db2.gz ZBDFWNYROKCGEX-UHFFFAOYSA-N 0 0 409.402 2.210 50 0 HEAARN CS(=O)(=O)Cc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 ZINC000018049484 560774116 /nfs/dbraw/zinc/77/41/16/560774116.db2.gz HBAQIASEPNXXBI-UHFFFAOYSA-N 0 0 400.378 2.017 50 0 HEAARN O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(Cc2ccc(Cl)s2)CC1 ZINC000018110913 560775942 /nfs/dbraw/zinc/77/59/42/560775942.db2.gz AZVVCIRNJBMRQI-UHFFFAOYSA-N 0 0 418.906 2.161 50 0 HEAARN Cc1ccc(C(=O)NCc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4)C3)no2)cn1 ZINC000583649474 560778596 /nfs/dbraw/zinc/77/85/96/560778596.db2.gz OTNLNMVBJZUIPZ-INIZCTEOSA-N 0 0 409.421 2.358 50 0 HEAARN O=C(COc1ccc(F)cc1)NCc1nc([C@H]2CC(=O)N(Cc3ccccc3)C2)no1 ZINC000583648895 560779048 /nfs/dbraw/zinc/77/90/48/560779048.db2.gz CRANTHJCDWGDBA-INIZCTEOSA-N 0 0 424.432 2.420 50 0 HEAARN COc1ccc(C(=O)N2CCC[C@@]3(C2)NC(=O)N(Cc2ccccc2)C3=O)c(OC)c1 ZINC000583649006 560779130 /nfs/dbraw/zinc/77/91/30/560779130.db2.gz KNBSGPOTEYHVBN-QHCPKHFHSA-N 0 0 423.469 2.431 50 0 HEAARN Cc1cccc(-c2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)n2C)c1 ZINC000018279897 560785879 /nfs/dbraw/zinc/78/58/79/560785879.db2.gz IRCLXOUQAVEFKY-UHFFFAOYSA-N 0 0 409.519 2.021 50 0 HEAARN COc1ccc(CNc2c(=O)c(=O)c2N2CCN(c3ccccc3)CC2)cc1OC ZINC000101696712 560798358 /nfs/dbraw/zinc/79/83/58/560798358.db2.gz OWHSZUMGIKPTFA-UHFFFAOYSA-N 0 0 407.470 2.239 50 0 HEAARN COc1ccc(CCNc2c(=O)c(=O)c2N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000101694602 560799516 /nfs/dbraw/zinc/79/95/16/560799516.db2.gz WSRYRGYQAFYGIA-UHFFFAOYSA-N 0 0 409.461 2.412 50 0 HEAARN CCCNC(=O)CCc1c(C)nc2[nH]c(NCc3ccc(Cl)cc3)nn2c1=O ZINC000101834619 560803152 /nfs/dbraw/zinc/80/31/52/560803152.db2.gz NNXNYPINEWVWRQ-UHFFFAOYSA-N 0 0 402.886 2.450 50 0 HEAARN O=C(CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)N1CCC[C@H](c2nnc3ccccn32)C1 ZINC000101859975 560803982 /nfs/dbraw/zinc/80/39/82/560803982.db2.gz VFANGTIDDXJRNJ-YESZJQIVSA-N 0 0 409.490 2.001 50 0 HEAARN NC(=O)N[C@@H](CC(=O)NC1CCN(C(=O)c2ccccc2F)CC1)c1cccs1 ZINC000046694518 560813386 /nfs/dbraw/zinc/81/33/86/560813386.db2.gz YRKNMDNJPGUIAP-INIZCTEOSA-N 0 0 418.494 2.408 50 0 HEAARN COC(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)c1 ZINC000102714435 560823145 /nfs/dbraw/zinc/82/31/45/560823145.db2.gz ANIQLZPKZPAYEH-IYBDPMFKSA-N 0 0 413.474 2.187 50 0 HEAARN COc1cc(CCNC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)ccc1OC(F)F ZINC000102905308 560835138 /nfs/dbraw/zinc/83/51/38/560835138.db2.gz BOSHVGLVBPSXHY-OKILXGFUSA-N 0 0 410.417 2.131 50 0 HEAARN Cc1ccccc1CNc1nc2nc(=O)n(-c3ccc4c(c3)OCO4)c(=O)c-2c[nH]1 ZINC000102911657 560835188 /nfs/dbraw/zinc/83/51/88/560835188.db2.gz LVQRAJUPKCALEO-UHFFFAOYSA-N 0 0 403.398 2.118 50 0 HEAARN C[C@@H](Sc1nnc(N2C[C@H](C)C[C@H](C)C2)n1Cc1ccco1)C(=O)NC(N)=O ZINC000103967915 560845581 /nfs/dbraw/zinc/84/55/81/560845581.db2.gz LKTVZYBHLYPMII-FRRDWIJNSA-N 0 0 406.512 2.077 50 0 HEAARN Cc1nn(C)c(=O)c(-c2nnn(CC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)n2)c1C ZINC000104020038 560847764 /nfs/dbraw/zinc/84/77/64/560847764.db2.gz OMBZURZNFFPLMG-UHOFOFEASA-N 0 0 402.499 2.055 50 0 HEAARN COc1cccc(CC(=O)N2CCC[C@@]3(C2)NC(=O)N(Cc2ccccc2)C3=O)c1 ZINC000097943898 560849998 /nfs/dbraw/zinc/84/99/98/560849998.db2.gz CETJAYXHALGPCG-QHCPKHFHSA-N 0 0 407.470 2.351 50 0 HEAARN CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nc2ccccc2s1 ZINC000019201509 560871958 /nfs/dbraw/zinc/87/19/58/560871958.db2.gz HAZWGSVPMGTQEJ-UHFFFAOYSA-N 0 0 418.548 2.471 50 0 HEAARN O=C(NCc1cc(Br)cs1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000047040788 560879874 /nfs/dbraw/zinc/87/98/74/560879874.db2.gz NDQLGVFBWLCLTF-ZDUSSCGKSA-N 0 0 402.314 2.043 50 0 HEAARN CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000012030680 560887079 /nfs/dbraw/zinc/88/70/79/560887079.db2.gz XHVGFEREYGYROO-SFHVURJKSA-N 0 0 421.496 2.102 50 0 HEAARN Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)noc2C)no1 ZINC000012028809 560887369 /nfs/dbraw/zinc/88/73/69/560887369.db2.gz YKLAAVFJHALIRQ-HNNXBMFYSA-N 0 0 404.448 2.116 50 0 HEAARN O=C(NC[C@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCCC2)o1 ZINC000047441104 560887654 /nfs/dbraw/zinc/88/76/54/560887654.db2.gz DIIHOBLSXRGAMY-AWEZNQCLSA-N 0 0 406.460 2.024 50 0 HEAARN O=C(Cc1cccs1)NCCn1ncc2c1ncn(Cc1ccccc1F)c2=O ZINC000012071615 560888442 /nfs/dbraw/zinc/88/84/42/560888442.db2.gz KWQCVPUBSSAQBN-UHFFFAOYSA-N 0 0 411.462 2.201 50 0 HEAARN Cc1nnc2sc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nn2c1=O ZINC000012140292 560890112 /nfs/dbraw/zinc/89/01/12/560890112.db2.gz BNPDRIOHIJGYJF-UHFFFAOYSA-N 0 0 415.544 2.428 50 0 HEAARN CC(C)NC(=O)NC(=O)CSc1nnc(N2CCC[C@H](C)C2)n1Cc1ccco1 ZINC000012162929 560890606 /nfs/dbraw/zinc/89/06/06/560890606.db2.gz CZVMLZNVKRTTEZ-AWEZNQCLSA-N 0 0 420.539 2.482 50 0 HEAARN COc1cc(C(=O)N[C@H](C)C(=O)N2CCc3sccc3C2)cc(OC)c1OC ZINC000012214706 560892439 /nfs/dbraw/zinc/89/24/39/560892439.db2.gz YPCYHFGACPLAOW-GFCCVEGCSA-N 0 0 404.488 2.477 50 0 HEAARN COc1cc(C(=O)N[C@@H](C)C(=O)N2CCc3sccc3C2)cc(OC)c1OC ZINC000012214704 560892460 /nfs/dbraw/zinc/89/24/60/560892460.db2.gz YPCYHFGACPLAOW-LBPRGKRZSA-N 0 0 404.488 2.477 50 0 HEAARN CC(C)[C@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)NC(N)=O ZINC000012215860 560892515 /nfs/dbraw/zinc/89/25/15/560892515.db2.gz FIGCQGFMMYMVHU-AWEZNQCLSA-N 0 0 406.512 2.221 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(c3cc(OC(C)C)nc(C)n3)CC2)cc1C ZINC000012224964 560894072 /nfs/dbraw/zinc/89/40/72/560894072.db2.gz MZWUWJAPMDLYLP-UHFFFAOYSA-N 0 0 420.535 2.400 50 0 HEAARN COc1cccc(N2CCN(C(=O)c3coc(NC(=O)c4ccncc4)n3)CC2)c1 ZINC000211072658 560894303 /nfs/dbraw/zinc/89/43/03/560894303.db2.gz JCRLVZWRWQPHCB-UHFFFAOYSA-N 0 0 407.430 2.293 50 0 HEAARN Cc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c2c1cnn2-c1ccccc1 ZINC000012227917 560895498 /nfs/dbraw/zinc/89/54/98/560895498.db2.gz IQAQLYZYUYBZPX-UHFFFAOYSA-N 0 0 403.398 2.258 50 0 HEAARN C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000108875440 568419810 /nfs/dbraw/zinc/41/98/10/568419810.db2.gz SSHTUNBPVFPNPK-CENBSLRLSA-N 0 0 416.927 2.474 50 0 HEAARN C[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)c(F)c1F ZINC000005754784 568421445 /nfs/dbraw/zinc/42/14/45/568421445.db2.gz HFIGZZQLIDXZCN-VIFPVBQESA-N 0 0 405.332 2.453 50 0 HEAARN CCN(CC)c1cc2c(cc1NC(=O)Cc1cccs1)n(C)c(=O)c(=O)n2C ZINC000045994456 568423105 /nfs/dbraw/zinc/42/31/05/568423105.db2.gz JEZWPNYFVDBHNM-UHFFFAOYSA-N 0 0 400.504 2.326 50 0 HEAARN CSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046073745 568426648 /nfs/dbraw/zinc/42/66/48/568426648.db2.gz WUYBGAMZZGIIEU-VIFPVBQESA-N 0 0 409.265 2.319 50 0 HEAARN COc1ccc(Cl)cc1N1C[C@H](C(=O)NCC(=O)Nc2ccccc2)CC1=O ZINC000047898407 568431580 /nfs/dbraw/zinc/43/15/80/568431580.db2.gz YUKNUTWHVWLXBT-CYBMUJFWSA-N 0 0 401.850 2.456 50 0 HEAARN O=C(Nc1ccc(-n2cncn2)nc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000048132305 568432099 /nfs/dbraw/zinc/43/20/99/568432099.db2.gz JPMLJPRJBJWKAZ-UHFFFAOYSA-N 0 0 418.383 2.430 50 0 HEAARN C[C@@H](C(=O)Nc1ccc2c(c1)OCCCO2)S(=O)(=O)Cc1noc(C(C)(C)C)n1 ZINC000048235425 568432820 /nfs/dbraw/zinc/43/28/20/568432820.db2.gz XTNPXRYBBMWGPN-LBPRGKRZSA-N 0 0 423.491 2.470 50 0 HEAARN CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2cccc(OCc3cccnc3)c2)C1 ZINC000048263739 568433761 /nfs/dbraw/zinc/43/37/61/568433761.db2.gz HIFUHHGBRBCXLY-INIZCTEOSA-N 0 0 403.504 2.062 50 0 HEAARN CS(=O)(=O)N[C@H]1CCCN(C(=O)Nc2cccc(-c3nc(C4CC4)no3)c2)C1 ZINC000048251841 568434263 /nfs/dbraw/zinc/43/42/63/568434263.db2.gz KFCIHHREMDMWRU-HNNXBMFYSA-N 0 0 405.480 2.160 50 0 HEAARN Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCC[C@H]2c2ccc(O)cc2)c1C ZINC000048290718 568435186 /nfs/dbraw/zinc/43/51/86/568435186.db2.gz PLDMEPMOQVQTIJ-IBGZPJMESA-N 0 0 403.504 2.432 50 0 HEAARN CC[C@H](C)NC(=O)c1cccc(CNC(=O)CCn2nnc3ccccc3c2=O)c1 ZINC000048324619 568438406 /nfs/dbraw/zinc/43/84/06/568438406.db2.gz QRARWYLNOANINW-HNNXBMFYSA-N 0 0 407.474 2.026 50 0 HEAARN COc1ccc(C)cc1NC(=O)CNC(=O)CNC1(c2noc(C)n2)CCCCC1 ZINC000048326558 568439711 /nfs/dbraw/zinc/43/97/11/568439711.db2.gz VZIUUGRLJJQJJV-UHFFFAOYSA-N 0 0 415.494 2.199 50 0 HEAARN COc1cccc(C[C@@H](C(=O)NC[C@@H](C)Cn2nc(C)cc2C)n2nnnc2C)c1 ZINC000048326578 568439742 /nfs/dbraw/zinc/43/97/42/568439742.db2.gz ABMALRWORGZCCU-VLIAUNLRSA-N 0 0 411.510 2.040 50 0 HEAARN CN(CCCNC(=O)Nc1cccc(C(=O)N2CCOCC2)c1)CC(F)(F)F ZINC000048485076 568442972 /nfs/dbraw/zinc/44/29/72/568442972.db2.gz UANYRMWVCZAZFF-UHFFFAOYSA-N 0 0 402.417 2.165 50 0 HEAARN CCOC(=O)Cc1csc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)n1 ZINC000069649511 568443151 /nfs/dbraw/zinc/44/31/51/568443151.db2.gz CGOAWFDICQBFSJ-UHFFFAOYSA-N 0 0 400.460 2.447 50 0 HEAARN CCCCN(C)C(=O)CSc1nnc2c(=O)n(Cc3ccc(F)cc3)ccn12 ZINC000048987609 568443944 /nfs/dbraw/zinc/44/39/44/568443944.db2.gz BBACLADZAKKYBH-UHFFFAOYSA-N 0 0 403.483 2.429 50 0 HEAARN CC(=O)c1ccc(NC(=O)Cn2nc(N3CCOCC3)c3ccccc3c2=O)cc1 ZINC000049007217 568445000 /nfs/dbraw/zinc/44/50/00/568445000.db2.gz VFVVEGHRUSTJJU-UHFFFAOYSA-N 0 0 406.442 2.074 50 0 HEAARN Cc1c(NC(=O)Cn2cnc(-c3cccs3)cc2=O)c(=O)n(-c2ccccc2)n1C ZINC000049028318 568445705 /nfs/dbraw/zinc/44/57/05/568445705.db2.gz ITGBNCGVRUZHSP-UHFFFAOYSA-N 0 0 421.482 2.408 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccccc1 ZINC000005558905 568447110 /nfs/dbraw/zinc/44/71/10/568447110.db2.gz ZHRBCDSLAVXQLJ-JXMROGBWSA-N 0 0 402.472 2.368 50 0 HEAARN Cc1ccc(N2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3cc(F)ccc32)cc1 ZINC000049402458 568448006 /nfs/dbraw/zinc/44/80/06/568448006.db2.gz APWMSVJOUXTBDU-UHFFFAOYSA-N 0 0 403.435 2.232 50 0 HEAARN 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CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N[C@@H]3CCCC[C@@H]3C)cc2C[C@@H]1C ZINC000020529536 568626147 /nfs/dbraw/zinc/62/61/47/568626147.db2.gz VKKHGDPEEUKONS-YZVOILCLSA-N 0 0 421.563 2.347 50 0 HEAARN CCN(Cc1ccccc1)C(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1 ZINC000020530422 568626846 /nfs/dbraw/zinc/62/68/46/568626846.db2.gz WUDCRBOTDUVTQH-UHFFFAOYSA-N 0 0 413.499 2.245 50 0 HEAARN O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 ZINC000095474821 568629624 /nfs/dbraw/zinc/62/96/24/568629624.db2.gz IRQDGPLJAZJOMO-QGZVFWFLSA-N 0 0 411.897 2.244 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)n2)c(F)c1 ZINC000095475371 568629713 /nfs/dbraw/zinc/62/97/13/568629713.db2.gz UDGLVRNCQHXENX-QRQCRPRQSA-N 0 0 415.465 2.212 50 0 HEAARN COc1ccccc1-c1cc(C(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)n[nH]1 ZINC000095476533 568630451 /nfs/dbraw/zinc/63/04/51/568630451.db2.gz POGGAOOEDBDUCT-ZDUSSCGKSA-N 0 0 415.475 2.202 50 0 HEAARN O=C(c1ccc(Cl)cc1-n1cnnn1)N1CCC(c2nnc3ccccn32)CC1 ZINC000095476915 568630810 /nfs/dbraw/zinc/63/08/10/568630810.db2.gz VHNAOVBJEJORCI-UHFFFAOYSA-N 0 0 408.853 2.378 50 0 HEAARN CC(C)(C)OC(=O)NC1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)CC1 ZINC000095479032 568632124 /nfs/dbraw/zinc/63/21/24/568632124.db2.gz MQBKOSFUFSGIJN-INIZCTEOSA-N 0 0 416.478 2.292 50 0 HEAARN COc1ccc(Cc2n[nH]c(NC(=O)[C@@H](C(C)C)N3Cc4ccccc4C3=O)n2)cc1 ZINC000095479896 568632796 /nfs/dbraw/zinc/63/27/96/568632796.db2.gz MFIYWLBPXAJABF-HXUWFJFHSA-N 0 0 419.485 2.445 50 0 HEAARN CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2ccccc2C)CC1 ZINC000020730269 568640943 /nfs/dbraw/zinc/64/09/43/568640943.db2.gz RSJJVOQDTGFZLW-UHFFFAOYSA-N 0 0 404.580 2.337 50 0 HEAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccncc1 ZINC000020761808 568642360 /nfs/dbraw/zinc/64/23/60/568642360.db2.gz AGGDSGDVZDJODM-ICSRJNTNSA-N 0 0 405.458 2.246 50 0 biogenic HEAARN NC(=O)Cc1ccc(OCc2noc(C(=O)NCCc3c[nH]c4ccccc34)n2)cc1 ZINC000020761262 568642483 /nfs/dbraw/zinc/64/24/83/568642483.db2.gz CQNXDLPAEPYWEQ-UHFFFAOYSA-N 0 0 419.441 2.130 50 0 biogenic HEAARN COC(=O)C1=C(CS(=O)(=O)c2cccs2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020858158 568645645 /nfs/dbraw/zinc/64/56/45/568645645.db2.gz AHOWTLBLBDXLGN-MRXNPFEDSA-N 0 0 406.485 2.311 50 0 HEAARN O=C(NC[C@H](O)c1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000225526482 568647374 /nfs/dbraw/zinc/64/73/74/568647374.db2.gz YWZLKKYBLFCKRR-FQEVSTJZSA-N 0 0 420.506 2.217 50 0 HEAARN Cc1noc2ncnc(N3CCC[C@H](C(=O)N4CCN(Cc5ccccc5)CC4)C3)c12 ZINC000020945268 568653250 /nfs/dbraw/zinc/65/32/50/568653250.db2.gz DKXMVAMHWVLVAH-IBGZPJMESA-N 0 0 420.517 2.487 50 0 HEAARN Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)N(C)c2cccc(C)c2)c(C)n1C ZINC000020989868 568655497 /nfs/dbraw/zinc/65/54/97/568655497.db2.gz YKXZDRWHZHWMGD-UHFFFAOYSA-N 0 0 405.520 2.248 50 0 HEAARN O=C(Nc1ccc2c(=O)cc[nH]c2c1)C1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000225613807 568656996 /nfs/dbraw/zinc/65/69/96/568656996.db2.gz BDTPISMDZWZCMG-UHFFFAOYSA-N 0 0 412.471 2.375 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccno4)o3)CC2)cc1 ZINC000021001142 568657472 /nfs/dbraw/zinc/65/74/72/568657472.db2.gz SATGIGVDRPEAEG-UHFFFAOYSA-N 0 0 417.447 2.072 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)c2ccccc2O3)cc1OC ZINC000021019205 568658071 /nfs/dbraw/zinc/65/80/71/568658071.db2.gz YKEVAPNVSAYWRY-UHFFFAOYSA-N 0 0 418.471 2.007 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)N2CCC3(CC2)NC(=O)c2ccccc2O3)c1 ZINC000021019201 568658137 /nfs/dbraw/zinc/65/81/37/568658137.db2.gz UBCHGQXPQYFTKH-UHFFFAOYSA-N 0 0 418.471 2.007 50 0 HEAARN Cc1nn(CCC(=O)Nc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCCC1 ZINC000021028984 568659010 /nfs/dbraw/zinc/65/90/10/568659010.db2.gz NVVVEZLGXYZZGO-UHFFFAOYSA-N 0 0 420.491 2.042 50 0 HEAARN Cc1nn(CCC(=O)Nc2cccc(C)c2C)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000021029678 568659041 /nfs/dbraw/zinc/65/90/41/568659041.db2.gz UVZCDXRJXGHUFM-UHFFFAOYSA-N 0 0 420.535 2.166 50 0 HEAARN Cn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)C2)c1 ZINC000021031156 568659173 /nfs/dbraw/zinc/65/91/73/568659173.db2.gz VPBPBZJWLCJRIV-NSHDSACASA-N 0 0 400.863 2.252 50 0 HEAARN CCOC(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)OCC ZINC000095941552 568662100 /nfs/dbraw/zinc/66/21/00/568662100.db2.gz HBQTUUCEBDDGDN-UHFFFAOYSA-N 0 0 406.914 2.407 50 0 HEAARN O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCC[C@H](c2ncc3n2CCCC3)C1 ZINC000225721431 568667797 /nfs/dbraw/zinc/66/77/97/568667797.db2.gz BHXLFSGSMDTHAH-INIZCTEOSA-N 0 0 421.501 2.019 50 0 HEAARN CC[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C1 ZINC000021113673 568668583 /nfs/dbraw/zinc/66/85/83/568668583.db2.gz HCNOKDAGYVBEPU-YJBOKZPZSA-N 0 0 421.563 2.301 50 0 HEAARN COCCNC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21 ZINC000021113084 568668591 /nfs/dbraw/zinc/66/85/91/568668591.db2.gz YMRLYUACZSZWGG-UHFFFAOYSA-N 0 0 401.488 2.157 50 0 HEAARN CN(C)C(=O)[C@H](c1ccccc1)N1CCN([C@H](C(=O)N(C)C)c2ccccc2)CC1 ZINC000095963764 568670454 /nfs/dbraw/zinc/67/04/54/568670454.db2.gz HHIPJPORNXPWDN-VXKWHMMOSA-N 0 0 408.546 2.263 50 0 HEAARN CN(C)C(=O)c1ccc(NC(=O)CN2CCOC[C@H]2CC(=O)c2ccccc2)cc1 ZINC000095975612 568672845 /nfs/dbraw/zinc/67/28/45/568672845.db2.gz ULDRHAARWQAVLX-HXUWFJFHSA-N 0 0 409.486 2.301 50 0 HEAARN CS(=O)(=O)CCn1cccc(NC(=O)c2cc(Br)ccc2F)c1=O ZINC000095976525 568672984 /nfs/dbraw/zinc/67/29/84/568672984.db2.gz DUEJMZJJTGLTJW-UHFFFAOYSA-N 0 0 417.256 2.047 50 0 HEAARN O=C(CCCN1CCN(Cc2ccc(F)cc2)C(=O)C1=O)NCc1ccc(F)cc1 ZINC000021155120 568673236 /nfs/dbraw/zinc/67/32/36/568673236.db2.gz VJKZAXVRQMMDHH-UHFFFAOYSA-N 0 0 415.440 2.232 50 0 HEAARN CCCc1cc(=O)n2nc(N(C)CC(=O)Nc3cc(C)ccc3OC)sc2n1 ZINC000021165475 568674620 /nfs/dbraw/zinc/67/46/20/568674620.db2.gz NKVNGPDWXGPHCZ-UHFFFAOYSA-N 0 0 401.492 2.495 50 0 HEAARN O=C(COc1ccc(I)cc1)N[C@@H]1CCC2(C1)OCCO2 ZINC000095991383 568677845 /nfs/dbraw/zinc/67/78/45/568677845.db2.gz XLARTRCEAXDEKZ-GFCCVEGCSA-N 0 0 403.216 2.082 50 0 HEAARN C[C@@H]1CN(C[C@@H]2CCCN2S(=O)(=O)c2ccccc2Cn2ccnc2)C[C@H](C)O1 ZINC000095993349 568678083 /nfs/dbraw/zinc/67/80/83/568678083.db2.gz DFENLKDBZHQQMH-NSHGMRRFSA-N 0 0 418.563 2.194 50 0 HEAARN Cn1cc(-c2nc([C@@H]3CCCCCN3C(=O)CNC(=O)c3ccccc3)no2)cn1 ZINC000096001881 568681343 /nfs/dbraw/zinc/68/13/43/568681343.db2.gz NOMBFCUBNMZOKY-KRWDZBQOSA-N 0 0 408.462 2.344 50 0 HEAARN COc1cc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(C)=O)ccc1O ZINC000096012512 568684896 /nfs/dbraw/zinc/68/48/96/568684896.db2.gz MVCBKQSNVKHYRX-KRWDZBQOSA-N 0 0 403.460 2.470 50 0 HEAARN O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)N[C@H](CO)Cc1ccc(O)cc1 ZINC000096013202 568685148 /nfs/dbraw/zinc/68/51/48/568685148.db2.gz QZHJACBRYIQZPU-ZDUSSCGKSA-N 0 0 400.403 2.114 50 0 HEAARN Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)CCOc1ccccc1 ZINC000096025608 568686478 /nfs/dbraw/zinc/68/64/78/568686478.db2.gz VEALXHOZIYYLOE-UHFFFAOYSA-N 0 0 410.517 2.356 50 0 HEAARN COCC(=O)N1CCCc2ccc(NS(=O)(=O)CCOc3ccccc3)cc21 ZINC000096025623 568686538 /nfs/dbraw/zinc/68/65/38/568686538.db2.gz ZRQHFTFNSJNBBU-UHFFFAOYSA-N 0 0 404.488 2.433 50 0 HEAARN O=C(CCc1nc(CSc2nnc(-c3cccnc3)o2)no1)Nc1nncs1 ZINC000021355664 568688267 /nfs/dbraw/zinc/68/82/67/568688267.db2.gz LRUVUWSMADZUSN-UHFFFAOYSA-N 0 0 416.448 2.230 50 0 HEAARN CN1CCOc2ccc(NC(=O)c3ccccc3S(=O)(=O)C(F)F)cc2C1=O ZINC000096098402 568689665 /nfs/dbraw/zinc/68/96/65/568689665.db2.gz HQZKEXDUUXLQAW-UHFFFAOYSA-N 0 0 410.398 2.400 50 0 HEAARN COc1ccccc1/C=C/C=c1sc2nc(=O)c(Cc3ccccc3)nn2c1=O ZINC000254504638 568690860 /nfs/dbraw/zinc/69/08/60/568690860.db2.gz WYFQUHVGJVDDRG-MLKSUTPFSA-N 0 0 403.463 2.323 50 0 HEAARN O=C(C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)Nc1nnc(CCC2CCCC2)[nH]1 ZINC000096118711 568698438 /nfs/dbraw/zinc/69/84/38/568698438.db2.gz PEPSUXRASFFMSN-KRWDZBQOSA-N 0 0 424.505 2.419 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000096125603 568701402 /nfs/dbraw/zinc/70/14/02/568701402.db2.gz LLESRLFUSKXXRE-NQIIRXRSSA-N 0 0 406.548 2.241 50 0 HEAARN COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCc1ccc3c(c1)OCO3)C=C2 ZINC000096222860 568705697 /nfs/dbraw/zinc/70/56/97/568705697.db2.gz WHSJUUSCEBPNKZ-UHFFFAOYSA-N 0 0 410.426 2.104 50 0 biogenic HEAARN COc1ccc2c(ccn2CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1 ZINC000096222322 568705829 /nfs/dbraw/zinc/70/58/29/568705829.db2.gz JTCUIVJWQKJTTH-QRFRQXIXSA-N 0 0 416.547 2.492 50 0 biogenic HEAARN COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3cccc(NC(C)=O)c3)C2=O)cc1 ZINC000096223450 568706112 /nfs/dbraw/zinc/70/61/12/568706112.db2.gz GABYFMMNJCYYGD-IBGZPJMESA-N 0 0 424.457 2.493 50 0 HEAARN CCOc1ccc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)no2)cc1 ZINC000021524300 568708918 /nfs/dbraw/zinc/70/89/18/568708918.db2.gz HSUIRTWEGHDENC-UHFFFAOYSA-N 0 0 401.444 2.318 50 0 HEAARN C[C@H](NC(=O)c1ccc(CN2CC(=O)N3CSC[C@H]3C2=O)cc1)c1ccccc1 ZINC000021530053 568710411 /nfs/dbraw/zinc/71/04/11/568710411.db2.gz GNEQYZPWIXOFNW-KXBFYZLASA-N 0 0 409.511 2.421 50 0 HEAARN CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)Oc1cccc2ccccc21 ZINC000000850072 568711075 /nfs/dbraw/zinc/71/10/75/568711075.db2.gz HGOUVOSFHIOJCN-OAHLLOKOSA-N 0 0 412.471 2.086 50 0 HEAARN CN(CC(=O)NCCc1cccs1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000021532203 568711264 /nfs/dbraw/zinc/71/12/64/568711264.db2.gz IDSPDBIHFJQEJP-UHFFFAOYSA-N 0 0 421.544 2.002 50 0 HEAARN O=C(CSc1nc(-c2ccc(Cl)cc2)nc2cc(=O)[nH]n21)NC[C@H]1CCCO1 ZINC000021537421 568712704 /nfs/dbraw/zinc/71/27/04/568712704.db2.gz QPLGOBYVDBGYEW-CYBMUJFWSA-N 0 0 419.894 2.125 50 0 HEAARN COCCN1CC[C@H](N2CCCN(C(=O)Nc3cc(Cl)ccc3OC)CC2)C1=O ZINC000097096090 568713954 /nfs/dbraw/zinc/71/39/54/568713954.db2.gz VJICEXMCOWLQGM-KRWDZBQOSA-N 0 0 424.929 2.136 50 0 HEAARN NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000229764773 568715221 /nfs/dbraw/zinc/71/52/21/568715221.db2.gz GMMQLGBVXJYDAP-JVPBZIDWSA-N 0 0 419.472 2.462 50 0 HEAARN C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N[C@@H](C(N)=O)c1cccc(Br)c1 ZINC000229789035 568715252 /nfs/dbraw/zinc/71/52/52/568715252.db2.gz JCLGMRLEWMVFLS-JQAFLVLXSA-N 0 0 405.248 2.320 50 0 HEAARN Cc1nn(-c2ccccc2)c2c1N(C(=O)CCC(=O)N1CCOCC1)CCS2 ZINC000021636382 568725421 /nfs/dbraw/zinc/72/54/21/568725421.db2.gz CHMAARKFMOLUAH-UHFFFAOYSA-N 0 0 400.504 2.258 50 0 HEAARN COCCNC(=O)[C@H](C)n1c2ccc(C)cc2c(=O)n(-c2ccc(C)c(C)c2)c1=O ZINC000096318334 568727286 /nfs/dbraw/zinc/72/72/86/568727286.db2.gz OIQNRQMTSZNOFF-KRWDZBQOSA-N 0 0 409.486 2.401 50 0 HEAARN CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)cc1 ZINC000096321896 568729279 /nfs/dbraw/zinc/72/92/79/568729279.db2.gz ZVGDGVMSXRPNKM-UHFFFAOYSA-N 0 0 417.512 2.303 50 0 HEAARN Cc1nc(Cn2c3ccc(S(=O)(=O)N(C)c4ccc(C)cc4)cc3oc2=O)no1 ZINC000096322082 568729856 /nfs/dbraw/zinc/72/98/56/568729856.db2.gz NDWSUKAVWVYNJD-UHFFFAOYSA-N 0 0 414.443 2.468 50 0 HEAARN COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)NC3CC3)CC2)c1 ZINC000096322662 568730764 /nfs/dbraw/zinc/73/07/64/568730764.db2.gz IMIYEYICGMKHNZ-UHFFFAOYSA-N 0 0 421.544 2.160 50 0 HEAARN Cc1cccc(-n2ncc3c2ncnc3NCCc2ccc(S(N)(=O)=O)cc2)c1 ZINC000005796317 568734205 /nfs/dbraw/zinc/73/42/05/568734205.db2.gz NOPLKRBRPNIYFU-UHFFFAOYSA-N 0 0 408.487 2.426 50 0 HEAARN CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O ZINC000005797748 568734445 /nfs/dbraw/zinc/73/44/45/568734445.db2.gz ADURGKXUFLEBHY-HSZRJFAPSA-N 0 0 407.470 2.437 50 0 HEAARN CCOc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)cc1 ZINC000096324931 568734615 /nfs/dbraw/zinc/73/46/15/568734615.db2.gz QZGJSIJAHVMMFF-UHFFFAOYSA-N 0 0 405.458 2.469 50 0 HEAARN CCOC(=O)CSc1nnc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)s1 ZINC000021675639 568736907 /nfs/dbraw/zinc/73/69/07/568736907.db2.gz XCSKVIQGMDNIKG-UHFFFAOYSA-N 0 0 422.467 2.474 50 0 HEAARN C[C@@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)C1 ZINC000096340638 568736955 /nfs/dbraw/zinc/73/69/55/568736955.db2.gz DIUGZJMROSXSPV-OAHLLOKOSA-N 0 0 418.457 2.472 50 0 HEAARN CN(C)C(=O)[C@H]1CN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)c2ccccc2O1 ZINC000021676649 568737033 /nfs/dbraw/zinc/73/70/33/568737033.db2.gz GXUCMIXGHXICDZ-DOTOQJQBSA-N 0 0 413.499 2.235 50 0 HEAARN COc1cccc(N2CCN(C(=O)[C@H]3CC(=O)N(c4n[nH]c5ccccc54)C3)CC2)c1 ZINC000096343931 568737110 /nfs/dbraw/zinc/73/71/10/568737110.db2.gz PUYQUXAFSMMHJE-INIZCTEOSA-N 0 0 419.485 2.273 50 0 HEAARN COc1ccccc1OCCNC(=O)[C@H]1CC(=O)N(c2n[nH]c3cccc(F)c32)C1 ZINC000096344199 568737306 /nfs/dbraw/zinc/73/73/06/568737306.db2.gz FTFCEVWPCZFPOD-ZDUSSCGKSA-N 0 0 412.421 2.259 50 0 HEAARN CCC(=O)NCc1csc(C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)n1 ZINC000096372676 568740055 /nfs/dbraw/zinc/74/00/55/568740055.db2.gz QZDDVSRWHJOBOQ-UHFFFAOYSA-N 0 0 412.537 2.342 50 0 HEAARN CNC(=O)CS(=O)(=O)C1CCN(C(=O)c2ccc(-c3ccsc3)cc2)CC1 ZINC000096377033 568740740 /nfs/dbraw/zinc/74/07/40/568740740.db2.gz ZDGXAZNTQORCRJ-UHFFFAOYSA-N 0 0 406.529 2.181 50 0 HEAARN CC(C)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(S(C)(=O)=O)cc2)CC1 ZINC000096374455 568740774 /nfs/dbraw/zinc/74/07/74/568740774.db2.gz HGINORNIQFHSFC-UHFFFAOYSA-N 0 0 415.577 2.085 50 0 HEAARN COCCOc1ccc(C(=O)N2CC(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 ZINC000096377981 568740903 /nfs/dbraw/zinc/74/09/03/568740903.db2.gz UKJWKWPHIWEOCF-UHFFFAOYSA-N 0 0 405.472 2.019 50 0 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/nfs/dbraw/zinc/84/71/37/568847137.db2.gz KCSYKLFARKZWFO-GOSISDBHSA-N 0 0 400.442 2.438 50 0 HEAARN CN(Cc1ccccc1)C(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1 ZINC000057520111 568849390 /nfs/dbraw/zinc/84/93/90/568849390.db2.gz XKJGLLFBCBTWBP-UHFFFAOYSA-N 0 0 422.514 2.305 50 0 HEAARN O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc(-n3ccnc3)cc2)cc1 ZINC000012544632 568849856 /nfs/dbraw/zinc/84/98/56/568849856.db2.gz GIWUIJHLKDCICB-UHFFFAOYSA-N 0 0 405.458 2.395 50 0 HEAARN COc1ccc(CCNC(=O)CSc2nc3cc(C)[nH]c3c(=O)[nH]2)cc1OC ZINC000057520793 568849942 /nfs/dbraw/zinc/84/99/42/568849942.db2.gz ZXINFOOEOSPROK-UHFFFAOYSA-N 0 0 402.476 2.028 50 0 HEAARN CCCc1nnc2c(=O)n(CC(=O)NCc3cccc(OC)c3)c3ccccc3n12 ZINC000057522737 568850366 /nfs/dbraw/zinc/85/03/66/568850366.db2.gz DCHVDFWSRXYBEN-UHFFFAOYSA-N 0 0 405.458 2.322 50 0 HEAARN CCOc1ncccc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000003293924 568852692 /nfs/dbraw/zinc/85/26/92/568852692.db2.gz QWBJXXRXZCTKQQ-UHFFFAOYSA-N 0 0 403.460 2.315 50 0 HEAARN COc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Br)cc2)cn1 ZINC000012551333 568853488 /nfs/dbraw/zinc/85/34/88/568853488.db2.gz LBIDDEZGTRHQHG-JTQLQIEISA-N 0 0 414.281 2.158 50 0 HEAARN COc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)ccc1OCC(N)=O ZINC000012559238 568856907 /nfs/dbraw/zinc/85/69/07/568856907.db2.gz SLHAHXMARIRAMR-OAHLLOKOSA-N 0 0 408.458 2.455 50 0 HEAARN CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)O[C@@H](C)C2 ZINC000012562226 568858829 /nfs/dbraw/zinc/85/88/29/568858829.db2.gz VYKSEJDDBIQGSV-STQMWFEESA-N 0 0 419.503 2.495 50 0 HEAARN CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1cccc(C(C)=O)c1 ZINC000003424303 568858893 /nfs/dbraw/zinc/85/88/93/568858893.db2.gz VKFJRUCXWIBSPI-UHFFFAOYSA-N 0 0 417.487 2.497 50 0 HEAARN Cc1cc(C)cc(N2C(=O)CN(CCc3cccs3)[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000057747733 568859348 /nfs/dbraw/zinc/85/93/48/568859348.db2.gz SBMXRZPGQSLSIL-RBUKOAKNSA-N 0 0 404.557 2.422 50 0 HEAARN COc1ccccc1CCN1CC(=O)N(c2cccc(C)c2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000057747521 568859354 /nfs/dbraw/zinc/85/93/54/568859354.db2.gz GBNGIEMJZSKBOZ-VQTJNVASSA-N 0 0 414.527 2.061 50 0 HEAARN COCCn1c(C)cc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1C ZINC000003433135 568859574 /nfs/dbraw/zinc/85/95/74/568859574.db2.gz DZMVEEBRYYEFAC-UHFFFAOYSA-N 0 0 412.442 2.164 50 0 HEAARN COCCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000003636606 568865046 /nfs/dbraw/zinc/86/50/46/568865046.db2.gz PHBSKTVGFAQRMI-SJCJKPOMSA-N 0 0 418.471 2.450 50 0 HEAARN CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)c1 ZINC000003246225 568867106 /nfs/dbraw/zinc/86/71/06/568867106.db2.gz XNAWLNJBHIYRBJ-LJQANCHMSA-N 0 0 416.499 2.288 50 0 HEAARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCCN3CCCC3=O)c2)C1 ZINC000003258170 568868628 /nfs/dbraw/zinc/86/86/28/568868628.db2.gz DFKMIPPSHMDSTO-HZPDHXFCSA-N 0 0 408.520 2.132 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(c3)CCC4)CC2)cc1 ZINC000003278921 568871237 /nfs/dbraw/zinc/87/12/37/568871237.db2.gz MKWAMEPZBUAIHR-UHFFFAOYSA-N 0 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568874853 /nfs/dbraw/zinc/87/48/53/568874853.db2.gz AEFYTPNNGRDFQY-HNNXBMFYSA-N 0 0 408.442 2.461 50 0 HEAARN CSCC[C@H](C(=O)OCC(=O)N1CCCCCC1)N1C(=O)c2ccccc2C1=O ZINC000003297140 568875308 /nfs/dbraw/zinc/87/53/08/568875308.db2.gz YMARKRRISUWAHR-QGZVFWFLSA-N 0 0 418.515 2.350 50 0 HEAARN Cc1ncc(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)cn1 ZINC000299786737 568875621 /nfs/dbraw/zinc/87/56/21/568875621.db2.gz QEUWKYRRHMENJB-NRFANRHFSA-N 0 0 414.481 2.195 50 0 HEAARN Cc1c(C(=O)N(C)C[C@@H]2COCCO2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000299795718 568876312 /nfs/dbraw/zinc/87/63/12/568876312.db2.gz NHBMJBMXGBUWHY-OAHLLOKOSA-N 0 0 411.437 2.264 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)NCCC(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000012624210 568877674 /nfs/dbraw/zinc/87/76/74/568877674.db2.gz UFVVKFZSCJGGCJ-UHFFFAOYSA-N 0 0 405.398 2.295 50 0 HEAARN Cc1cc(C)n(CCCC(=O)N2C[C@H]3C[N@@H+](C4CCCCC4)C[C@@]3(C(=O)[O-])C2)n1 ZINC000534655176 568878869 /nfs/dbraw/zinc/87/88/69/568878869.db2.gz KLMQCTDMWOTQGB-XMSQKQJNSA-N 0 0 402.539 2.458 50 0 HEAARN CC(C)CNC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000003315416 568879135 /nfs/dbraw/zinc/87/91/35/568879135.db2.gz XEBOSKVFLXSKPL-UHFFFAOYSA-N 0 0 404.488 2.094 50 0 HEAARN C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1 ZINC000003316953 568879574 /nfs/dbraw/zinc/87/95/74/568879574.db2.gz NYYHIHUUAOPXOM-HZPDHXFCSA-N 0 0 408.520 2.132 50 0 HEAARN CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccccc3F)C2)cc1 ZINC000004036179 568879705 /nfs/dbraw/zinc/87/97/05/568879705.db2.gz LTDRZLYUKSUHNN-QGZVFWFLSA-N 0 0 411.480 2.308 50 0 HEAARN CCOC(=O)c1c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)sc2c1CC[C@H](C)C2 ZINC000003319549 568880104 /nfs/dbraw/zinc/88/01/04/568880104.db2.gz CIWMBQHZNBQTHC-LBPRGKRZSA-N 0 0 418.471 2.479 50 0 HEAARN C[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000003326249 568881329 /nfs/dbraw/zinc/88/13/29/568881329.db2.gz OJJODJVBLCTMPC-CYBMUJFWSA-N 0 0 413.455 2.419 50 0 HEAARN NC(=O)c1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C(N)=O)c1 ZINC000001233424 568882098 /nfs/dbraw/zinc/88/20/98/568882098.db2.gz DZUSXOUPLZPIHW-UHFFFAOYSA-N 0 0 402.410 2.389 50 0 biogenic HEAARN Cc1c(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(=O)n(-c2ccccc2)n1C ZINC000003334196 568882639 /nfs/dbraw/zinc/88/26/39/568882639.db2.gz LXIJMPAWVIHUGN-UHFFFAOYSA-N 0 0 420.878 2.038 50 0 HEAARN COCCn1ccc2c1cccc2OCC(=O)Nc1cccc(-c2nnn(C)n2)c1 ZINC000263587405 568882964 /nfs/dbraw/zinc/88/29/64/568882964.db2.gz GOQRTTHPTBUUTO-UHFFFAOYSA-N 0 0 406.446 2.496 50 0 HEAARN COCCn1ccc2c1cccc2OCC(=O)NCCn1cnc2ccccc2c1=O ZINC000263587457 568883165 /nfs/dbraw/zinc/88/31/65/568883165.db2.gz HAIBMCDSFQURRX-UHFFFAOYSA-N 0 0 420.469 2.193 50 0 HEAARN CCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(C)c1C)c(=O)n2Cc1ccccc1 ZINC000012634275 568883739 /nfs/dbraw/zinc/88/37/39/568883739.db2.gz SEUJOIFNJYUXJX-UHFFFAOYSA-N 0 0 419.485 2.266 50 0 HEAARN COCCn1ccc2c1cccc2OCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000263588415 568884106 /nfs/dbraw/zinc/88/41/06/568884106.db2.gz TZZNLKHZYLSNJF-UHFFFAOYSA-N 0 0 408.458 2.496 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)NCc2cccnc2)cc1 ZINC000015391147 568885025 /nfs/dbraw/zinc/88/50/25/568885025.db2.gz USOFEZOCOIXAEP-QGZVFWFLSA-N 0 0 403.504 2.340 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2ccc3ccccc3c2)cc1 ZINC000003348902 568885101 /nfs/dbraw/zinc/88/51/01/568885101.db2.gz GYMNSYCBSPPUKH-UHFFFAOYSA-N 0 0 414.439 2.048 50 0 HEAARN COCCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1ccncc1 ZINC000003387345 568893832 /nfs/dbraw/zinc/89/38/32/568893832.db2.gz VDNGISODIKTAKZ-UHFFFAOYSA-N 0 0 400.489 2.348 50 0 HEAARN CCN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000003413020 568898500 /nfs/dbraw/zinc/89/85/00/568898500.db2.gz FDIRYMXYNHDESU-GOSISDBHSA-N 0 0 417.483 2.252 50 0 HEAARN C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O ZINC000003412485 568898558 /nfs/dbraw/zinc/89/85/58/568898558.db2.gz QXEYRKSMSVSGRK-FATZIPQQSA-N 0 0 421.453 2.203 50 0 HEAARN O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc2c(c1)OCCO2 ZINC000003435173 568902527 /nfs/dbraw/zinc/90/25/27/568902527.db2.gz SNKUIFMFRGARJU-UHFFFAOYSA-N 0 0 412.366 2.494 50 0 HEAARN O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000003434808 568902584 /nfs/dbraw/zinc/90/25/84/568902584.db2.gz DKOJZOUAANVRCP-UHFFFAOYSA-N 0 0 422.315 2.363 50 0 HEAARN COc1cc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc(OC)c1OC ZINC000003458105 568906662 /nfs/dbraw/zinc/90/66/62/568906662.db2.gz GHWHVJATQVXHCO-UHFFFAOYSA-N 0 0 405.451 2.296 50 0 HEAARN CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(=O)N1CCCC1 ZINC000012670254 568907225 /nfs/dbraw/zinc/90/72/25/568907225.db2.gz HXDHULDBWFFPFN-INIZCTEOSA-N 0 0 400.306 2.486 50 0 HEAARN Cc1ccc(NC(=O)CCc2ccccc2O)cc1S(=O)(=O)N1CCOCC1 ZINC000012679008 568907623 /nfs/dbraw/zinc/90/76/23/568907623.db2.gz BCWLDKORZDDJDX-UHFFFAOYSA-N 0 0 404.488 2.293 50 0 HEAARN CCCCN(CC)C(=O)Cn1ccn2nc(-c3cccc(F)c3)c(CO)c2c1=O ZINC000263615109 568910046 /nfs/dbraw/zinc/91/00/46/568910046.db2.gz APCSXXCGPYPFGQ-UHFFFAOYSA-N 0 0 400.454 2.443 50 0 HEAARN COC(=O)C[C@H](c1ccnc2ccccc21)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217755886 568910406 /nfs/dbraw/zinc/91/04/06/568910406.db2.gz UTZJHVQCZXHBQH-GOSISDBHSA-N 0 0 424.453 2.421 50 0 biogenic HEAARN O=C(Nc1ccc2c(c1)OCCO2)N1CCc2nn(Cc3cccnc3)c(=O)cc2C1 ZINC000263619212 568912160 /nfs/dbraw/zinc/91/21/60/568912160.db2.gz XMCQBNXVRQIWGL-UHFFFAOYSA-N 0 0 419.441 2.048 50 0 HEAARN CCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 ZINC000003531380 568913094 /nfs/dbraw/zinc/91/30/94/568913094.db2.gz WOMNWABQZNHTKQ-CYBMUJFWSA-N 0 0 414.940 2.014 50 0 HEAARN COc1ccc(OC)c(N2C(=S)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000001314422 568913884 /nfs/dbraw/zinc/91/38/84/568913884.db2.gz MXMHXJVMUIQTIQ-SJORKVTESA-N 0 0 404.513 2.481 50 0 HEAARN CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1cccc(NC(C)=O)c1 ZINC000003559039 568915722 /nfs/dbraw/zinc/91/57/22/568915722.db2.gz KRUKJPMLUWWMOG-UHFFFAOYSA-N 0 0 411.458 2.461 50 0 HEAARN CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C2CCC2)c(=O)[nH]c1=O ZINC000003565745 568916219 /nfs/dbraw/zinc/91/62/19/568916219.db2.gz QGQTWHOQSJHUEF-UHFFFAOYSA-N 0 0 400.479 2.261 50 0 HEAARN Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000003568499 568916374 /nfs/dbraw/zinc/91/63/74/568916374.db2.gz BTLRMVLVNPAVFE-HNNXBMFYSA-N 0 0 422.441 2.357 50 0 HEAARN COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000003609782 568919751 /nfs/dbraw/zinc/91/97/51/568919751.db2.gz ACROIKWQTOUGLQ-UHFFFAOYSA-N 0 0 424.906 2.261 50 0 HEAARN CC(C)(C(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)CC1)c1ccccc1 ZINC000031244634 568920524 /nfs/dbraw/zinc/92/05/24/568920524.db2.gz DOFXUGSQNKZKDW-GOSISDBHSA-N 0 0 423.513 2.277 50 0 HEAARN Cn1ccnc1[C@H](NC(=O)CNC(=O)c1ccc(F)cc1F)c1ccc(F)cc1 ZINC000012730007 568921462 /nfs/dbraw/zinc/92/14/62/568921462.db2.gz IMUPWMGEDJZFDQ-GOSISDBHSA-N 0 0 402.376 2.473 50 0 HEAARN Cn1cc(S(=O)(=O)N2CCCN(C(=O)C3(c4cccs4)CCCC3)CC2)cn1 ZINC000217968733 568921429 /nfs/dbraw/zinc/92/14/29/568921429.db2.gz JLALZPRXMRKVLP-UHFFFAOYSA-N 0 0 422.576 2.217 50 0 HEAARN COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCC3)c3ccccc3c2=O)cc1 ZINC000003660378 568923596 /nfs/dbraw/zinc/92/35/96/568923596.db2.gz NECTWISEIOGVLZ-UHFFFAOYSA-N 0 0 420.469 2.137 50 0 HEAARN COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(-n3cnnn3)cc2)cc1 ZINC000012735496 568924395 /nfs/dbraw/zinc/92/43/95/568924395.db2.gz MJVMZLUNMHDBAJ-UHFFFAOYSA-N 0 0 408.447 2.231 50 0 HEAARN Cc1cc(S(=O)(=O)N2CCC(C(=O)NC(C)C)CC2)cc2c1NC(=O)C2(C)C ZINC000223209046 568924451 /nfs/dbraw/zinc/92/44/51/568924451.db2.gz PGNCFKHPJNZLQX-UHFFFAOYSA-N 0 0 407.536 2.150 50 0 HEAARN COc1ccc(-c2nc(NC(=O)c3cccc(NS(C)(=O)=O)c3)n[nH]2)cc1OC ZINC000012736202 568924853 /nfs/dbraw/zinc/92/48/53/568924853.db2.gz NWMDQZSJFRHGML-UHFFFAOYSA-N 0 0 417.447 2.113 50 0 HEAARN CCCNS(=O)(=O)c1ccc(C(=O)NCc2nc3cc(OC)ccc3[nH]2)cc1 ZINC000670451842 568926450 /nfs/dbraw/zinc/92/64/50/568926450.db2.gz FLQPUONOUJGOLG-UHFFFAOYSA-N 0 0 402.476 2.190 50 0 HEAARN COc1ccc(COCc2cccc(NC(=O)N3CC[C@@H](S(N)(=O)=O)C3)c2)cc1 ZINC000083947398 568927040 /nfs/dbraw/zinc/92/70/40/568927040.db2.gz RHJDRTIWKZTETA-LJQANCHMSA-N 0 0 419.503 2.307 50 0 HEAARN C[C@@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(S(C)(=O)=O)cc1 ZINC000031497499 568927107 /nfs/dbraw/zinc/92/71/07/568927107.db2.gz HCRWNVFNTKALOV-OAHLLOKOSA-N 0 0 411.483 2.186 50 0 HEAARN Nc1nc(CCNC(=O)c2ccc3c(c2)[nH]c(=O)n3[C@H]2CC[C@H](O)CC2)cs1 ZINC000670452482 568928063 /nfs/dbraw/zinc/92/80/63/568928063.db2.gz LOKRKOKNLMGQHN-HDJSIYSDSA-N 0 0 401.492 2.229 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1 ZINC000001406186 568928250 /nfs/dbraw/zinc/92/82/50/568928250.db2.gz LJQNXPPMUVQBRU-UHFFFAOYSA-N 0 0 404.488 2.287 50 0 HEAARN C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1nccn1C)c1ccccc1 ZINC000012740970 568929047 /nfs/dbraw/zinc/92/90/47/568929047.db2.gz HBEMKLJCHAXGGX-KDOFPFPSSA-N 0 0 416.478 2.132 50 0 HEAARN CN1CCc2c3c(N)c(C(=O)N4CCCCC4)sc3nc(N3CCOCC3)c2C1 ZINC000031807903 568931589 /nfs/dbraw/zinc/93/15/89/568931589.db2.gz OYYKIPSHPPQZPW-UHFFFAOYSA-N 0 0 415.563 2.329 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/nfs/dbraw/zinc/93/70/62/568937062.db2.gz MUMSZLZGZLILGN-UHFFFAOYSA-N 0 0 401.492 2.382 50 0 HEAARN C[C@@H]1C[C@H](C)CN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 ZINC000012752934 568941703 /nfs/dbraw/zinc/94/17/03/568941703.db2.gz YHYLFPLVUCMWAO-OKILXGFUSA-N 0 0 400.928 2.479 50 0 HEAARN C[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000004971711 568942277 /nfs/dbraw/zinc/94/22/77/568942277.db2.gz CYSIBVGEXIEWAZ-CYBMUJFWSA-N 0 0 408.549 2.493 50 0 HEAARN COc1ccc([C@H](CO)N(C)C(=O)Nc2ccc(OC)c(-n3nnnc3C)c2)cc1 ZINC000084297337 568945570 /nfs/dbraw/zinc/94/55/70/568945570.db2.gz UHZYKELOTPZCIA-SFHVURJKSA-N 0 0 412.450 2.185 50 0 HEAARN CCCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C ZINC000004147162 568946747 /nfs/dbraw/zinc/94/67/47/568946747.db2.gz WVDBSKIUQHBCTO-UHFFFAOYSA-N 0 0 420.311 2.457 50 0 biogenic HEAARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ncc(C(N)=O)s2)cc1 ZINC000012766979 568948905 /nfs/dbraw/zinc/94/89/05/568948905.db2.gz GSUZUOIWAVBROE-UHFFFAOYSA-N 0 0 416.484 2.319 50 0 HEAARN CCN(CC)C(=O)c1ccc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1 ZINC000012768814 568949987 /nfs/dbraw/zinc/94/99/87/568949987.db2.gz RQPCQQIDAIFETC-UHFFFAOYSA-N 0 0 408.458 2.201 50 0 HEAARN O=C(C[C@@H]1CCCCCN1C(=O)Cn1c(=O)[nH]c2ccccc2c1=O)c1ccco1 ZINC000084585564 568951524 /nfs/dbraw/zinc/95/15/24/568951524.db2.gz WERLWMASETWXAT-HNNXBMFYSA-N 0 0 409.442 2.327 50 0 HEAARN O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@H]1Cc2ccccc2C(=O)O1 ZINC000012772886 568952412 /nfs/dbraw/zinc/95/24/12/568952412.db2.gz ISWRNGQFLYBCST-GOSISDBHSA-N 0 0 400.456 2.191 50 0 HEAARN CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C(=O)OCCOc2ccccc2F)cc1 ZINC000012774498 568953527 /nfs/dbraw/zinc/95/35/27/568953527.db2.gz QQCDJNMWZORCPL-CYBMUJFWSA-N 0 0 409.435 2.317 50 0 HEAARN CCOCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(Cl)c2)n(C)c1=O ZINC000004249466 568954299 /nfs/dbraw/zinc/95/42/99/568954299.db2.gz WZZVMAIENFBOOR-ZDUSSCGKSA-N 0 0 417.897 2.374 50 0 HEAARN CCOCCn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2C)n(C)c1=O ZINC000004249391 568954339 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O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1cccc2ccccc21 ZINC000008132896 568976005 /nfs/dbraw/zinc/97/60/05/568976005.db2.gz MVZWVLDEJQAOSG-UHFFFAOYSA-N 0 0 411.483 2.425 50 0 HEAARN COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc21 ZINC000015720702 568976384 /nfs/dbraw/zinc/97/63/84/568976384.db2.gz NDHGWVGIVRBVEX-UHFFFAOYSA-N 0 0 406.485 2.408 50 0 HEAARN COc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccccc2Cl)c1N ZINC000004306880 568977898 /nfs/dbraw/zinc/97/78/98/568977898.db2.gz SAASRDNTEAPKSA-UHFFFAOYSA-N 0 0 400.826 2.413 50 0 HEAARN O=C(CSc1nnc(NC[C@H]2CCCO2)s1)NCc1ccc2c(c1)OCO2 ZINC000008157185 568978643 /nfs/dbraw/zinc/97/86/43/568978643.db2.gz KRRPZEJHSXBMRS-GFCCVEGCSA-N 0 0 408.505 2.266 50 0 HEAARN CCOc1ccc(CCNC(=O)[C@H](C)N2c3cc(C)nn3CCC2=O)cc1OCC ZINC000015728588 568979019 /nfs/dbraw/zinc/97/90/19/568979019.db2.gz UUDMQSJDVZIPRW-INIZCTEOSA-N 0 0 414.506 2.473 50 0 HEAARN O=C(NCCc1nc(-c2cccnc2)no1)c1cccc(NC(=O)[C@H]2CCCO2)c1 ZINC000670469829 568983074 /nfs/dbraw/zinc/98/30/74/568983074.db2.gz 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CCCn1c(N)c(-c2csc(NCc3ccccc3OC)n2)c(=O)n(C)c1=O ZINC000008295829 568987997 /nfs/dbraw/zinc/98/79/97/568987997.db2.gz WHKNYGLTPRTZNR-UHFFFAOYSA-N 0 0 401.492 2.283 50 0 HEAARN C[C@@H]1C[C@@H](C)CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1 ZINC000012814464 568989137 /nfs/dbraw/zinc/98/91/37/568989137.db2.gz XPLFVZHJZJSCER-HZPDHXFCSA-N 0 0 422.547 2.363 50 0 HEAARN C[C@@H]1c2cccn2CCN1CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000008313332 568989273 /nfs/dbraw/zinc/98/92/73/568989273.db2.gz DTVMCQYJBOMGRH-MRXNPFEDSA-N 0 0 402.520 2.288 50 0 HEAARN C[C@@H](C(=O)NC1CCCC1)N1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O ZINC000008323994 568990718 /nfs/dbraw/zinc/99/07/18/568990718.db2.gz LORZMKCOHAYKDL-YEJXKQKISA-N 0 0 401.463 2.062 50 0 HEAARN CC(C)n1ncc2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3F)cnc21 ZINC000012819148 568990730 /nfs/dbraw/zinc/99/07/30/568990730.db2.gz WXVREZAVXFXCKD-LBPRGKRZSA-N 0 0 405.455 2.457 50 0 HEAARN CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCCc4ccccc43)cn2)CC1 ZINC000015767029 568993343 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O=C(c1ccc(F)c(F)c1)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000026444035 569031910 /nfs/dbraw/zinc/03/19/10/569031910.db2.gz IMKGILVFCSMYPA-UHFFFAOYSA-N 0 0 413.424 2.409 50 0 HEAARN CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000575606943 569032153 /nfs/dbraw/zinc/03/21/53/569032153.db2.gz HOHGJXLEOIDNMY-MRXNPFEDSA-N 0 0 414.955 2.265 50 0 HEAARN O=C(N1CCN(c2ccc(-n3cncn3)nn2)CC1)C1(c2cccs2)CCCC1 ZINC000575610309 569032362 /nfs/dbraw/zinc/03/23/62/569032362.db2.gz IHLJMDHRRRFKFN-UHFFFAOYSA-N 0 0 409.519 2.279 50 0 HEAARN Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1 ZINC000035334195 569033106 /nfs/dbraw/zinc/03/31/06/569033106.db2.gz VCZMOMQLONMNHU-INIZCTEOSA-N 0 0 421.501 2.115 50 0 HEAARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc2sc(C)c(C)n2c1=O ZINC000035373138 569033803 /nfs/dbraw/zinc/03/38/03/569033803.db2.gz PGWWDGNHFAHYKQ-UHFFFAOYSA-N 0 0 417.443 2.429 50 0 HEAARN O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccc2c(c1)CCC2 ZINC000035380186 569034530 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Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C)O3)c1 ZINC000035452924 569037757 /nfs/dbraw/zinc/03/77/57/569037757.db2.gz QFJFGASZSVARBV-CQSZACIVSA-N 0 0 417.487 2.282 50 0 HEAARN Cc1nc(-c2ccc(S(=O)(=O)NCc3nccnc3-c3cnn(C)c3)cc2)co1 ZINC000575618604 569038001 /nfs/dbraw/zinc/03/80/01/569038001.db2.gz DGAASURZVLPNQM-UHFFFAOYSA-N 0 0 410.459 2.319 50 0 HEAARN Cn1cc(-c2nccnc2CNS(=O)(=O)c2ccccc2Br)cn1 ZINC000575619239 569038592 /nfs/dbraw/zinc/03/85/92/569038592.db2.gz JNKFPRDCOBBZRJ-UHFFFAOYSA-N 0 0 408.281 2.118 50 0 HEAARN CC(C)(C)OC(=O)N1CCC(CC(=O)NCc2cn(-c3cccnc3)nn2)CC1 ZINC000575619485 569038710 /nfs/dbraw/zinc/03/87/10/569038710.db2.gz UEFWGBWIKKPRCM-UHFFFAOYSA-N 0 0 400.483 2.316 50 0 HEAARN CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCCCOC)C2)c1C ZINC000035510198 569042060 /nfs/dbraw/zinc/04/20/60/569042060.db2.gz WMDOGQLGHVBEPT-QGZVFWFLSA-N 0 0 421.538 2.132 50 0 HEAARN CCOC(=O)N1CCC(NC(=O)Cn2cnc3c4ccccc4sc3c2=O)CC1 ZINC000090610166 569042615 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CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(C(N)=O)cc3)nc2c1 ZINC000009635077 571275118 /nfs/dbraw/zinc/27/51/18/571275118.db2.gz BQQHVXHIYRQYIX-UHFFFAOYSA-N 0 0 419.484 2.451 50 0 HEAARN O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)NCCOc2ccccc2F)cc1 ZINC000009637254 571275213 /nfs/dbraw/zinc/27/52/13/571275213.db2.gz STPRYWJVMLZSEJ-UHFFFAOYSA-N 0 0 420.384 2.475 50 0 HEAARN CN(C)c1ccc(NC(=O)c2cn(C)c3c2[nH]c(=O)n(Cc2ccccc2)c3=O)cc1 ZINC000009651355 571276677 /nfs/dbraw/zinc/27/66/77/571276677.db2.gz UJJQOSYTEGTHGH-UHFFFAOYSA-N 0 0 417.469 2.395 50 0 HEAARN COc1cc(C(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc(OC)c1OC ZINC000009660796 571277395 /nfs/dbraw/zinc/27/73/95/571277395.db2.gz DEDOBXAZRLJZLK-UHFFFAOYSA-N 0 0 409.442 2.366 50 0 HEAARN COc1ccc(S(=O)(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc1F ZINC000009660982 571277519 /nfs/dbraw/zinc/27/75/19/571277519.db2.gz SORWRNNAHQWXCY-UHFFFAOYSA-N 0 0 403.435 2.037 50 0 HEAARN Nc1c(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c(=O)n1C1CC1 ZINC000009712760 571281342 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COc1cc(OC)cc(-c2cc(N)n(S(=O)(=O)c3cccc4nsnc43)n2)c1 ZINC000009857944 571288539 /nfs/dbraw/zinc/28/85/39/571288539.db2.gz VTWYIOCFDYJZNE-UHFFFAOYSA-N 0 0 417.472 2.391 50 0 HEAARN CC(=O)NCCOC(=O)c1cc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1Cl ZINC000009874633 571289281 /nfs/dbraw/zinc/28/92/81/571289281.db2.gz NESDUGPCHBFRDX-CHWSQXEVSA-N 0 0 416.927 2.300 50 0 HEAARN CCOc1ccc(CCNS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1OCC ZINC000009879901 571289352 /nfs/dbraw/zinc/28/93/52/571289352.db2.gz DLXHZDMWWRCCDD-UHFFFAOYSA-N 0 0 405.476 2.175 50 0 HEAARN CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1nonc1NC(C)=O ZINC000009877510 571289374 /nfs/dbraw/zinc/28/93/74/571289374.db2.gz OIFVALYERUIGCU-UHFFFAOYSA-N 0 0 417.451 2.046 50 0 HEAARN O=C(CCc1ccccc1O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000009916148 571290169 /nfs/dbraw/zinc/29/01/69/571290169.db2.gz QHBDYCOFERHHMM-UHFFFAOYSA-N 0 0 410.442 2.136 50 0 HEAARN COc1cccc(N2CC[NH+](C[C@@H](CC(=O)Nc3cccc(O)c3)C(=O)[O-])CC2)c1 ZINC000071281041 571290681 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COc1ccc(CCNC(=O)c2nnn(-c3ccc(Br)cc3)n2)cc1 ZINC000077100488 571311266 /nfs/dbraw/zinc/31/12/66/571311266.db2.gz LOHFUMQKNKQNOM-UHFFFAOYSA-N 0 0 402.252 2.406 50 0 HEAARN Cn1nc(C2CCN(CC(=O)NCCc3ccccc3)CC2)n(-c2ccccc2)c1=O ZINC000077100652 571311402 /nfs/dbraw/zinc/31/14/02/571311402.db2.gz ZWIXOMGUTSJKPQ-UHFFFAOYSA-N 0 0 419.529 2.109 50 0 HEAARN CCOC(=O)N=c1[nH]c2c(s1)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2 ZINC000077196355 571312441 /nfs/dbraw/zinc/31/24/41/571312441.db2.gz ZTZKLGKPGKDBBV-UHFFFAOYSA-N 0 0 424.504 2.417 50 0 HEAARN O=C(Cn1cc2c(n1)ncn(Cc1ccc(F)cc1)c2=O)N1CCc2ccccc2C1 ZINC000033287850 571316121 /nfs/dbraw/zinc/31/61/21/571316121.db2.gz SLGFHPTVTYRURJ-UHFFFAOYSA-N 0 0 417.444 2.365 50 0 HEAARN O=C(NCCCN1CCOCC1)[C@@H]1CCCN(c2ncc(-c3ccccc3)cn2)C1 ZINC000035513247 571316911 /nfs/dbraw/zinc/31/69/11/571316911.db2.gz QFRGOGPYZPTLPN-HXUWFJFHSA-N 0 0 409.534 2.199 50 0 HEAARN O=S(=O)(Cc1ccccc1F)N1CC[C@H](Cc2nnc(-c3cccnc3)[nH]2)C1 ZINC000581780112 1078745375 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2.062 50 0 HEAARN CCOC(=O)C1(CC2CC2)CCN(C(=O)[C@H](c2cccnc2)N2CCOCC2)CC1 ZINC000020539263 520458434 /nfs/dbraw/zinc/45/84/34/520458434.db2.gz WQXWWFRBCIJINA-FQEVSTJZSA-N 0 0 415.534 2.427 50 0 HEAARN CCOc1cc(CN(C)S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc1OC(F)F ZINC000032825786 520696681 /nfs/dbraw/zinc/69/66/81/520696681.db2.gz HOMLRAFHVJRMMI-BETUJISGSA-N 0 0 408.467 2.473 50 0 HEAARN CCCCNc1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)s1 ZINC000012615493 520700543 /nfs/dbraw/zinc/70/05/43/520700543.db2.gz FKBPMTXNLWGAEX-UHFFFAOYSA-N 0 0 411.553 2.030 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)CCN2CCSC2=O)cc1 ZINC000032787468 520809588 /nfs/dbraw/zinc/80/95/88/520809588.db2.gz UQKWKIHFCHAEJI-CQSZACIVSA-N 0 0 413.565 2.453 50 0 HEAARN CCN(CC)c1nc2ncn(CC(=O)Nc3cc(OC)cc(OC)c3)c(=O)c2s1 ZINC000045970274 520930868 /nfs/dbraw/zinc/93/08/68/520930868.db2.gz DIMBWHUMXZIIOO-UHFFFAOYSA-N 0 0 417.491 2.355 50 0 HEAARN CCOC(=O)[C@@H]1CSCCN1C(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O ZINC000032902930 521143712 /nfs/dbraw/zinc/14/37/12/521143712.db2.gz UZJZOQRZGAHCLK-HNNXBMFYSA-N 0 0 421.906 2.315 50 0 HEAARN CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 ZINC000032898764 521274578 /nfs/dbraw/zinc/27/45/78/521274578.db2.gz WNAGNRUTTYXNEB-SFHVURJKSA-N 0 0 403.866 2.091 50 0 HEAARN CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)NCCN3CCOCC3)c12 ZINC000020546354 521347844 /nfs/dbraw/zinc/34/78/44/521347844.db2.gz IPZLHIBJXPSNMG-INIZCTEOSA-N 0 0 402.491 2.270 50 0 HEAARN CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-n3ccnc3)cc2)c(=O)[nH]c1=O ZINC000032926071 521367116 /nfs/dbraw/zinc/36/71/16/521367116.db2.gz TZNNTAZPXOCGCM-UHFFFAOYSA-N 0 0 424.505 2.407 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)Cn2nc3c4cccc(C)c4ncn3c2=O)cc1 ZINC000044166005 521502160 /nfs/dbraw/zinc/50/21/60/521502160.db2.gz JMSTXLPMQVGHTI-UHFFFAOYSA-N 0 0 405.414 2.168 50 0 HEAARN CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCC[C@H]3c3cccc(OC)c3)cnc21 ZINC000032908438 521614579 /nfs/dbraw/zinc/61/45/79/521614579.db2.gz QEYQEYOXCGRJTC-SFHVURJKSA-N 0 0 408.458 2.481 50 0 HEAARN CCCn1nc(C(=O)NC[C@@H](c2ccccc2Cl)N2CCOCC2)ccc1=O ZINC000032816801 521664286 /nfs/dbraw/zinc/66/42/86/521664286.db2.gz GJNXKLBGXFVXSW-SFHVURJKSA-N 0 0 404.898 2.110 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2Cn1nc(C2CC2)n(C)c1=S ZINC000032803781 521991394 /nfs/dbraw/zinc/99/13/94/521991394.db2.gz PDTVERXLFNSMGF-UHFFFAOYSA-N 0 0 407.565 2.489 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(C(=O)C(C)(C)C)CC1 ZINC000032902730 521992009 /nfs/dbraw/zinc/99/20/09/521992009.db2.gz JOVUOZDAIWPPRZ-UHFFFAOYSA-N 0 0 421.563 2.111 50 0 HEAARN COC(=O)c1ccc(NC(=O)CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)cc1 ZINC000072325542 522091215 /nfs/dbraw/zinc/09/12/15/522091215.db2.gz UNQPSTOULMEAOD-SFHVURJKSA-N 0 0 407.426 2.063 50 0 biogenic HEAARN COC(=O)c1cccc(NC(=O)Cn2c(C)nc3c(cnn3-c3ccccc3)c2=O)c1 ZINC000032810312 522227735 /nfs/dbraw/zinc/22/77/35/522227735.db2.gz HZTFEGDRSNTZHT-UHFFFAOYSA-N 0 0 417.425 2.316 50 0 HEAARN CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)NC1CCCCCCC1 ZINC000032093056 522377564 /nfs/dbraw/zinc/37/75/64/522377564.db2.gz JGZNMIMXOZTUMR-OIISXLGYSA-N 0 0 401.573 2.117 50 0 HEAARN CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000032087972 522377708 /nfs/dbraw/zinc/37/77/08/522377708.db2.gz JOSDKEBCBKPBGK-HCKVZZMMSA-N 0 0 419.906 2.319 50 0 HEAARN CN(CCOc1ccc(F)cc1)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O ZINC000025458521 522908187 /nfs/dbraw/zinc/90/81/87/522908187.db2.gz QEOKHQWRUBNAIU-OAQYLSRUSA-N 0 0 417.412 2.269 50 0 HEAARN COc1cc2ncn(CC(=O)N3CCO[C@@H](c4ccccc4)C3)c(=O)c2cc1OC ZINC000095480160 523070626 /nfs/dbraw/zinc/07/06/26/523070626.db2.gz OFUCEHSMHLKLEZ-HXUWFJFHSA-N 0 0 409.442 2.014 50 0 HEAARN CCn1c(-c2ccc(C(=O)OC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000032668279 523079246 /nfs/dbraw/zinc/07/92/46/523079246.db2.gz KGIFVDKEOISKDR-UHFFFAOYSA-N 0 0 404.426 2.408 50 0 HEAARN COc1ccc(-c2nc(CN3CCN(C(=O)C4=COCCO4)CC3)cs2)cc1 ZINC000032760369 523204605 /nfs/dbraw/zinc/20/46/05/523204605.db2.gz ISWJHNGDEXZKEU-UHFFFAOYSA-N 0 0 401.488 2.351 50 0 HEAARN COC(=O)C[C@H](NC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)C(=O)OC ZINC000032069685 523334629 /nfs/dbraw/zinc/33/46/29/523334629.db2.gz BSWODKXIGKTCNL-OCCSQVGLSA-N 0 0 405.476 2.290 50 0 HEAARN CC[C@H]1c2ccsc2CCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 ZINC000032781373 523447207 /nfs/dbraw/zinc/44/72/07/523447207.db2.gz GHDWDHPTACZDBG-INIZCTEOSA-N 0 0 409.533 2.247 50 0 HEAARN CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@](N)(c1cccc(F)c1)C(F)(F)F ZINC000225702975 523570506 /nfs/dbraw/zinc/57/05/06/523570506.db2.gz XCHBEFLTRWKCOA-MRXNPFEDSA-N 0 0 414.384 2.499 50 0 HEAARN COc1ccc(C)cc1NC(=O)CNC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1 ZINC000032754001 523823802 /nfs/dbraw/zinc/82/38/02/523823802.db2.gz GQHUWTNNVNNEBY-UHFFFAOYSA-N 0 0 412.446 2.289 50 0 HEAARN COC(=O)[C@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(OC)c1 ZINC000032124516 523900250 /nfs/dbraw/zinc/90/02/50/523900250.db2.gz MELGKIISZCKDQQ-WMZOPIPTSA-N 0 0 418.519 2.370 50 0 biogenic HEAARN COC(=O)[C@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(OC)cc1 ZINC000032124232 523900274 /nfs/dbraw/zinc/90/02/74/523900274.db2.gz WLRZVXYQBBVFJD-FUHWJXTLSA-N 0 0 418.519 2.370 50 0 biogenic HEAARN CN(C)C(=O)[C@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1 ZINC000032829080 524014449 /nfs/dbraw/zinc/01/44/49/524014449.db2.gz OPLQWDNSDIWYNL-GOSISDBHSA-N 0 0 402.472 2.213 50 0 HEAARN COc1ccc(COC[C@H](O)Cn2cnc3cc(OC)c(OC)cc3c2=O)cc1 ZINC000032907340 524117196 /nfs/dbraw/zinc/11/71/96/524117196.db2.gz HEOIDHPWGPFVRT-OAHLLOKOSA-N 0 0 400.431 2.000 50 0 HEAARN COc1ccc(COC[C@@H](O)Cn2cnc3cc(OC)c(OC)cc3c2=O)cc1 ZINC000032907339 524117969 /nfs/dbraw/zinc/11/79/69/524117969.db2.gz HEOIDHPWGPFVRT-HNNXBMFYSA-N 0 0 400.431 2.000 50 0 HEAARN C[C@@H]1CCCC[C@@H]1NC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 ZINC000032862559 524139054 /nfs/dbraw/zinc/13/90/54/524139054.db2.gz VBUXSLRXILEDNX-APWZRJJASA-N 0 0 409.552 2.227 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NCCc2ccc3c(c2)OCCO3)c1 ZINC000040160383 524191131 /nfs/dbraw/zinc/19/11/31/524191131.db2.gz BLLSOUVYECDMCB-UHFFFAOYSA-N 0 0 418.515 2.102 50 0 HEAARN COc1ccc(Cl)cc1CSCCCn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000032778818 524211116 /nfs/dbraw/zinc/21/11/16/524211116.db2.gz ZYXWGQOJAROBSH-UHFFFAOYSA-N 0 0 408.911 2.419 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000032755585 524223940 /nfs/dbraw/zinc/22/39/40/524223940.db2.gz IPCRYEIXMPXJGP-BETUJISGSA-N 0 0 403.932 2.442 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000032755587 524224606 /nfs/dbraw/zinc/22/46/06/524224606.db2.gz IPCRYEIXMPXJGP-CHWSQXEVSA-N 0 0 403.932 2.442 50 0 HEAARN Cc1cccc(Cl)c1NC(=O)CCSc1nc2c(n1C)n(C)c(=O)n(C)c2=O ZINC000033299851 524482512 /nfs/dbraw/zinc/48/25/12/524482512.db2.gz SBIMPYXISRMECT-UHFFFAOYSA-N 0 0 421.910 2.053 50 0 HEAARN Cc1cc(C)n(Cc2ccc(-c3noc(C(=O)NCCCN4CCOCC4)n3)cc2)n1 ZINC000031811305 524535283 /nfs/dbraw/zinc/53/52/83/524535283.db2.gz PJXBJBCPAKKVCG-UHFFFAOYSA-N 0 0 424.505 2.050 50 0 HEAARN COc1ccccc1N1CCN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)CC1 ZINC000000875775 524545698 /nfs/dbraw/zinc/54/56/98/524545698.db2.gz WIGCTCGQBWHLHL-UHFFFAOYSA-N 0 0 417.531 2.118 50 0 HEAARN COc1ccccc1N1CCN(C(=O)c2nn(-c3ccccc3)c(=O)cc2OC)CC1 ZINC000007451145 524555020 /nfs/dbraw/zinc/55/50/20/524555020.db2.gz HBPLGBXDEUJAOL-UHFFFAOYSA-N 0 0 420.469 2.212 50 0 HEAARN Cc1ccc(N(C[C@H](O)CN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000019882250 524899832 /nfs/dbraw/zinc/89/98/32/524899832.db2.gz IIESQSBUCBQKSC-HXUWFJFHSA-N 0 0 404.532 2.192 50 0 HEAARN Cc1cc(NC(=O)/C=C\c2cnn(-c3ccccc3)c2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000043964459 525102480 /nfs/dbraw/zinc/10/24/80/525102480.db2.gz CJNFZOQLTUMRNU-JTHGQSKGSA-N 0 0 411.487 2.389 50 0 HEAARN CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccc(OCc3cscn3)cc2)C1 ZINC000032921889 525202050 /nfs/dbraw/zinc/20/20/50/525202050.db2.gz JSYWOSZIYYHRQP-CQSZACIVSA-N 0 0 409.533 2.124 50 0 HEAARN C[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)NCCc1c[nH]c2ccccc12 ZINC000041098142 525289347 /nfs/dbraw/zinc/28/93/47/525289347.db2.gz WXILLNSUHSSQCV-AEFFLSMTSA-N 0 0 418.497 2.384 50 0 HEAARN Cc1cc(O[C@H](C)C(=O)NCCCN2CCOCC2)c2c3c(c(=O)oc2c1)CCC3 ZINC000020548136 525382497 /nfs/dbraw/zinc/38/24/97/525382497.db2.gz IZMDSNSOVOOOEJ-MRXNPFEDSA-N 0 0 414.502 2.196 50 0 HEAARN Cc1ccc(OCCSc2ncn(-c3nc(N(C)C)nc(N(C)C)n3)n2)cc1 ZINC000025496417 525425362 /nfs/dbraw/zinc/42/53/62/525425362.db2.gz VQKZBBCDAHQLKC-UHFFFAOYSA-N 0 0 400.512 2.064 50 0 HEAARN Cc1ccn(-c2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)ncn2)n1 ZINC000072437542 525555940 /nfs/dbraw/zinc/55/59/40/525555940.db2.gz MPOWXIHIYSTCGR-UHFFFAOYSA-N 0 0 407.434 2.054 50 0 HEAARN COc1ccc2nc(NC(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)sc2c1 ZINC000032855827 525675930 /nfs/dbraw/zinc/67/59/30/525675930.db2.gz FWCVBZLABDQOOQ-JTQLQIEISA-N 0 0 416.484 2.371 50 0 HEAARN COc1cccc(-c2nc(CN(CCO)[C@]3(C)CCS(=O)(=O)C3)c(C)o2)c1OC ZINC000019838209 525723020 /nfs/dbraw/zinc/72/30/20/525723020.db2.gz KODPFLGLFJJPRX-HXUWFJFHSA-N 0 0 424.519 2.039 50 0 HEAARN Cc1c(Cl)cccc1NC(=O)CNC(=O)CN(C)C[C@H]1COc2ccccc2O1 ZINC000032739728 525766724 /nfs/dbraw/zinc/76/67/24/525766724.db2.gz DQPYDIIQHLRAIG-HNNXBMFYSA-N 0 0 417.893 2.475 50 0 HEAARN COc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)C2)c1 ZINC000245342979 525995440 /nfs/dbraw/zinc/99/54/40/525995440.db2.gz AQKZTEGBIUFZRA-ZHALLVOQSA-N 0 0 423.579 2.246 50 0 HEAARN CC(=O)c1cccc(S(=O)(=O)N2CCN(c3ncnc4ccsc43)CC2)c1 ZINC000011000603 534901471 /nfs/dbraw/zinc/90/14/71/534901471.db2.gz PSDPLRHOLNONIR-UHFFFAOYSA-N 0 0 402.501 2.405 50 0 HEAARN Cc1cc(=O)n2nc(N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)sc2n1 ZINC000032905158 526146266 /nfs/dbraw/zinc/14/62/66/526146266.db2.gz SPHPGHBZEOHNCK-UHFFFAOYSA-N 0 0 412.471 2.330 50 0 HEAARN COc1cccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1 ZINC000032089687 526202350 /nfs/dbraw/zinc/20/23/50/526202350.db2.gz MLUGIISSBFEKTF-MRXNPFEDSA-N 0 0 403.460 2.256 50 0 HEAARN O=C(CCC(=O)c1ccc2c(c1)OCCO2)NCc1ccc(Cn2cncn2)cc1 ZINC000032868919 526388120 /nfs/dbraw/zinc/38/81/20/526388120.db2.gz YQQKRBMDLFLLGC-UHFFFAOYSA-N 0 0 406.442 2.377 50 0 HEAARN Cc1nnsc1C(=O)N1CCC(CNC(=O)c2ccc3nsnc3c2)CC1 ZINC000043986747 526440691 /nfs/dbraw/zinc/44/06/91/526440691.db2.gz SLDVPTGQWJVOAM-UHFFFAOYSA-N 0 0 402.505 2.133 50 0 HEAARN O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1cc(F)cc(Br)c1 ZINC000032930905 526490185 /nfs/dbraw/zinc/49/01/85/526490185.db2.gz BMMDAWVFONXLKF-WBMJQRKESA-N 0 0 401.276 2.055 50 0 HEAARN O=C(CCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCc2ccccc2C1 ZINC000032093574 526501454 /nfs/dbraw/zinc/50/14/54/526501454.db2.gz LKRLBMIQCUIJNF-GOSISDBHSA-N 0 0 409.461 2.270 50 0 HEAARN O=C(CCNC(=O)c1ccccc1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 ZINC000032721786 526505773 /nfs/dbraw/zinc/50/57/73/526505773.db2.gz KUTUSAPZNCSHJC-INIZCTEOSA-N 0 0 406.529 2.084 50 0 HEAARN O=C(CCNC(=O)c1ccccc1Cl)N1CCC[C@@H]1C(=O)NCC(F)(F)F ZINC000032809576 526506280 /nfs/dbraw/zinc/50/62/80/526506280.db2.gz SKLJEMZDWXYJTJ-CYBMUJFWSA-N 0 0 405.804 2.129 50 0 HEAARN 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COc1ccc(CC(=O)N2CCN(c3cc(-n4nc(C)cc4C)ncn3)CC2)cc1 ZINC000067622575 558989888 /nfs/dbraw/zinc/98/98/88/558989888.db2.gz POOQDELBRXOEEV-UHFFFAOYSA-N 0 0 406.490 2.179 50 0 HEAARN COc1ccc(CNC(=O)Cn2cnc3nc4c(cc3c2=O)C[C@H](C)CC4)cc1OC ZINC000033267637 558989974 /nfs/dbraw/zinc/98/99/74/558989974.db2.gz SXCHBAQQILFXRG-CQSZACIVSA-N 0 0 422.485 2.250 50 0 HEAARN Cc1ccc2c(c1)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1)CC(C)(C)O2 ZINC000067630234 558990477 /nfs/dbraw/zinc/99/04/77/558990477.db2.gz OBTGIWNZNRLNJG-DOTOQJQBSA-N 0 0 409.552 2.232 50 0 HEAARN C[C@H](NS(=O)(=O)c1sc2c(c1C(=O)[O-])CC[NH2+]C2)c1cc(F)cc(F)c1 ZINC000067771336 558992668 /nfs/dbraw/zinc/99/26/68/558992668.db2.gz WBOQQTFITJLVHF-QMMMGPOBSA-N 0 0 402.444 2.410 50 0 HEAARN CCOC(CNS(=O)(=O)c1ccc(C(=O)OC)cc1)(OCC)c1ccccn1 ZINC000097104221 558993787 /nfs/dbraw/zinc/99/37/87/558993787.db2.gz ZFRWYHSWSKMQJS-UHFFFAOYSA-N 0 0 408.476 2.073 50 0 HEAARN CC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@@H]1c1ccccc1NS(C)(=O)=O ZINC000097105861 558994022 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/nfs/dbraw/zinc/02/15/16/559021516.db2.gz WAMDOCGJAAACPS-HTWSVDAQSA-N 0 0 410.536 2.075 50 0 HEAARN CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1cnn2-c1ccc2nnc(C)n2n1 ZINC000033271273 559032851 /nfs/dbraw/zinc/03/28/51/559032851.db2.gz FJADMOGXXCEIOF-CQSZACIVSA-N 0 0 419.445 2.500 50 0 HEAARN COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1O ZINC000033271373 559032922 /nfs/dbraw/zinc/03/29/22/559032922.db2.gz DQKRIDBJNUFDKO-CYBMUJFWSA-N 0 0 405.418 2.115 50 0 HEAARN Cc1cccc(OCC(=O)N(C)CCc2noc(C(=O)NCc3ccccc3)n2)c1 ZINC000033273353 559033922 /nfs/dbraw/zinc/03/39/22/559033922.db2.gz KNQPKJIGDPQPGR-UHFFFAOYSA-N 0 0 408.458 2.388 50 0 HEAARN Cc1nc(-c2csc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCCC4)C3)c2)no1 ZINC000033279190 559041384 /nfs/dbraw/zinc/04/13/84/559041384.db2.gz UNVNZRJIXWBMJZ-ZDUSSCGKSA-N 0 0 410.521 2.130 50 0 HEAARN O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc2c(c1)OCO2 ZINC000004740471 559043388 /nfs/dbraw/zinc/04/33/88/559043388.db2.gz AONDQUJPOWLYRN-OAHLLOKOSA-N 0 0 404.444 2.125 50 0 HEAARN Cc1ccccc1Cn1nc2n(c3cn(C)nc3c(=O)n2Cc2ccc(F)cc2)c1=O ZINC000033280847 559043516 /nfs/dbraw/zinc/04/35/16/559043516.db2.gz SYNWOMASDHKQOP-UHFFFAOYSA-N 0 0 418.432 2.089 50 0 HEAARN CC1CCN(C(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)CC1 ZINC000033292256 559046132 /nfs/dbraw/zinc/04/61/32/559046132.db2.gz YNGUGRLOHCTKIV-UHFFFAOYSA-N 0 0 404.492 2.393 50 0 HEAARN C[C@H](Cc1ccco1)NC(=O)c1nc(Cn2nc(-c3ccc(F)cc3)ccc2=O)no1 ZINC000033292496 559048509 /nfs/dbraw/zinc/04/85/09/559048509.db2.gz QJVMYAUIPKNMIF-CYBMUJFWSA-N 0 0 423.404 2.435 50 0 HEAARN Cc1csc(-c2cc(S(=O)(=O)NC3CC3)cn2CC(=O)N2CCCCC2)n1 ZINC000033307690 559052231 /nfs/dbraw/zinc/05/22/31/559052231.db2.gz YWDSBJKSEMZDJM-UHFFFAOYSA-N 0 0 408.549 2.373 50 0 HEAARN CNC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000011325671 559052619 /nfs/dbraw/zinc/05/26/19/559052619.db2.gz BHULECLCLKUGBY-UHFFFAOYSA-N 0 0 419.478 2.225 50 0 HEAARN Cc1ccc(NC(=O)Cn2nc3c4sc(N5CCCC5)nc4ncn3c2=O)cc1C ZINC000033309083 559052987 /nfs/dbraw/zinc/05/29/87/559052987.db2.gz YWLIVUYZHJUDFS-UHFFFAOYSA-N 0 0 423.502 2.356 50 0 HEAARN O=C(NC[C@](O)(c1ccsc1)c1ccco1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000585147580 559058161 /nfs/dbraw/zinc/05/81/61/559058161.db2.gz SJSPFPFHHRYPPY-FQEVSTJZSA-N 0 0 414.439 2.103 50 0 HEAARN O=C(Cn1cnc2sc3c(c2c1=O)CCC3)NCCc1ccc2c(c1)OCCO2 ZINC000011364367 559061807 /nfs/dbraw/zinc/06/18/07/559061807.db2.gz AXMOXCMRIMRCBA-UHFFFAOYSA-N 0 0 411.483 2.077 50 0 HEAARN CN1C[C@H](NC(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)CCC1=O ZINC000091594549 559072288 /nfs/dbraw/zinc/07/22/88/559072288.db2.gz SLPUAQGIFAEPPK-SNVBAGLBSA-N 0 0 409.273 2.018 50 0 HEAARN O=C([O-])CC[C@@H]1CN(Cc2noc(-c3ccccc3)n2)CC[C@@H]1[NH+]1CCOCC1 ZINC000091951408 559074826 /nfs/dbraw/zinc/07/48/26/559074826.db2.gz RTTIHKJMUQBPAB-MSOLQXFVSA-N 0 0 400.479 2.124 50 0 HEAARN COc1ccc(CCNC(=O)[C@@H](C)NS(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000004815420 559078234 /nfs/dbraw/zinc/07/82/34/559078234.db2.gz UXWBKSLAVWGNCE-OAHLLOKOSA-N 0 0 406.504 2.038 50 0 HEAARN CCN(C(=O)[C@H](C)OC(=O)c1csc2c1CC[C@H](C)C2)[C@H]1CCS(=O)(=O)C1 ZINC000011516753 559079565 /nfs/dbraw/zinc/07/95/65/559079565.db2.gz QAEOZZIYDOGILO-IHRRRGAJSA-N 0 0 413.561 2.454 50 0 HEAARN CCOC(=O)C1CCN([C@@H]2CC(=O)N(c3cccc(Br)c3)C2=O)CC1 ZINC000095349899 559079667 /nfs/dbraw/zinc/07/96/67/559079667.db2.gz WIHOMUDSMZQLGJ-OAHLLOKOSA-N 0 0 409.280 2.356 50 0 HEAARN CCc1ccc(CC(=O)N2CC[C@H]([NH+]3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)cc1 ZINC000095354293 559079741 /nfs/dbraw/zinc/07/97/41/559079741.db2.gz ZGXATUPTZURULP-RTWAWAEBSA-N 0 0 401.551 2.121 50 0 HEAARN CN1CC[NH+]([C@H]2CCN(c3cccc(C(F)(F)F)n3)C[C@H]2CCC(=O)[O-])CC1 ZINC000095366391 559080052 /nfs/dbraw/zinc/08/00/52/559080052.db2.gz IAUBOLYONVFYTO-CABCVRRESA-N 0 0 400.445 2.408 50 0 HEAARN COC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000095482823 559081318 /nfs/dbraw/zinc/08/13/18/559081318.db2.gz AYDDVKKLVYCKHL-IBGZPJMESA-N 0 0 411.433 2.066 50 0 HEAARN COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H]1CC13CCCCC3)CC2 ZINC000095500322 559082379 /nfs/dbraw/zinc/08/23/79/559082379.db2.gz GFTJOGMKKXTHSB-INIZCTEOSA-N 0 0 400.523 2.229 50 0 HEAARN CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3)nc2)CC1 ZINC000095509152 559083476 /nfs/dbraw/zinc/08/34/76/559083476.db2.gz XDDRNDHTRUHVOD-UHFFFAOYSA-N 0 0 404.492 2.331 50 0 HEAARN CCc1cc(C(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)COC)cs1 ZINC000095525809 559085992 /nfs/dbraw/zinc/08/59/92/559085992.db2.gz CMLJSJLSJFOBNB-UHFFFAOYSA-N 0 0 402.520 2.196 50 0 HEAARN CC(C)(C)NC(=O)NC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000011547785 559089174 /nfs/dbraw/zinc/08/91/74/559089174.db2.gz ZGPNOINTSHYONY-UHFFFAOYSA-N 0 0 402.426 2.281 50 0 HEAARN CC(=O)Oc1ccc(N2C(=O)C[C@@H](Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000096291489 559108851 /nfs/dbraw/zinc/10/88/51/559108851.db2.gz QRMODADALNBRMY-HXUWFJFHSA-N 0 0 409.442 2.193 50 0 HEAARN C[C@H](OC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccc(N(C)C)cc1 ZINC000248015196 559118842 /nfs/dbraw/zinc/11/88/42/559118842.db2.gz CVAOUIADNJTFKA-BMGDILEWSA-N 0 0 415.490 2.188 50 0 HEAARN CCOC(=O)N1CCN([C@@H]2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)CC1 ZINC000101129672 559143563 /nfs/dbraw/zinc/14/35/63/559143563.db2.gz LELFNSBVFIWKKJ-CQSZACIVSA-N 0 0 413.446 2.407 50 0 HEAARN COc1cc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc(OC)c1 ZINC000011666385 559149330 /nfs/dbraw/zinc/14/93/30/559149330.db2.gz DQBYJDUTPKIIGF-UHFFFAOYSA-N 0 0 423.404 2.353 50 0 HEAARN O=C(Cn1cc(Br)ccc1=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000014142404 559153671 /nfs/dbraw/zinc/15/36/71/559153671.db2.gz PEXOTODNQFCUNR-UHFFFAOYSA-N 0 0 408.643 2.484 50 0 HEAARN CC(=O)OCCNC(=O)/C(=C\c1ccc(OC(C)=O)cc1)NC(=O)c1ccccc1 ZINC000004833186 559164419 /nfs/dbraw/zinc/16/44/19/559164419.db2.gz NIPOFDDICBEUDN-XSFVSMFZSA-N 0 0 410.426 2.062 50 0 HEAARN COc1ccc([C@H](O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(CO)c1OC ZINC000014612462 559171260 /nfs/dbraw/zinc/17/12/60/559171260.db2.gz BHLLOBXLOWXZDQ-MOPGFXCFSA-N 0 0 417.458 2.196 50 0 HEAARN COc1cc(CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc(OC)c1OC ZINC000011680547 559173683 /nfs/dbraw/zinc/17/36/83/559173683.db2.gz JEWCBKONOXFJOH-UHFFFAOYSA-N 0 0 420.487 2.182 50 0 HEAARN CCOC(=O)C1CCN(CC(=O)Nc2c3cc(C)ccc3[nH]c2C(=O)OC)CC1 ZINC000004844271 559179079 /nfs/dbraw/zinc/17/90/79/559179079.db2.gz MPJZXHVICBUZPW-UHFFFAOYSA-N 0 0 401.463 2.477 50 0 HEAARN CCOc1ccc(CN2CCN(C(=O)c3ccccc3S(C)(=O)=O)CC2)cc1 ZINC000023701686 559179260 /nfs/dbraw/zinc/17/92/60/559179260.db2.gz GWMKCELYUSVDMV-UHFFFAOYSA-N 0 0 402.516 2.447 50 0 HEAARN COc1cccc(CNC(=O)CCn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1 ZINC000011693268 559187470 /nfs/dbraw/zinc/18/74/70/559187470.db2.gz WSANCTIJIJRKQJ-UHFFFAOYSA-N 0 0 421.432 2.436 50 0 HEAARN COCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1 ZINC000011695416 559188678 /nfs/dbraw/zinc/18/86/78/559188678.db2.gz GYFTXUJEPARWLQ-UHFFFAOYSA-N 0 0 413.825 2.254 50 0 HEAARN Cc1c(C)c(=O)oc2cc(OCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)ccc12 ZINC000072401484 559189500 /nfs/dbraw/zinc/18/95/00/559189500.db2.gz JVALRLKOFHCBFH-INIZCTEOSA-N 0 0 421.515 2.460 50 0 biogenic HEAARN CCN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000004846856 559190095 /nfs/dbraw/zinc/19/00/95/559190095.db2.gz SVHNXPOGZVQDMQ-IBGZPJMESA-N 0 0 415.511 2.470 50 0 HEAARN O=C(Cn1c(=O)c2sccc2n(Cc2ccccc2F)c1=O)NCc1ccco1 ZINC000004882458 559197239 /nfs/dbraw/zinc/19/72/39/559197239.db2.gz BGWKALMSCYOONO-UHFFFAOYSA-N 0 0 413.430 2.322 50 0 HEAARN O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000004904080 559200331 /nfs/dbraw/zinc/20/03/31/559200331.db2.gz HCSUIHLGISKEBV-UHFFFAOYSA-N 0 0 406.508 2.463 50 0 HEAARN CCOc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(C[C@@H]3CCCO3)c2=O)cc1 ZINC000004907176 559200643 /nfs/dbraw/zinc/20/06/43/559200643.db2.gz NFSCDWFFXDMHNT-SFHVURJKSA-N 0 0 423.469 2.380 50 0 HEAARN CC[C@H](C)N(C(=O)COC(=O)Cc1coc2cc(O)ccc12)[C@H]1CCS(=O)(=O)C1 ZINC000004919775 559204820 /nfs/dbraw/zinc/20/48/20/559204820.db2.gz NMCDVYLAZUGKGF-ZFWWWQNUSA-N 0 0 423.487 2.038 50 0 HEAARN C[C@@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)C1 ZINC000004930042 559208984 /nfs/dbraw/zinc/20/89/84/559208984.db2.gz HTSCBTZKVJGAOL-HUUCEWRRSA-N 0 0 413.497 2.099 50 0 HEAARN Cn1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc2c1c1ccccc1n(C)c2=O ZINC000004938834 559211624 /nfs/dbraw/zinc/21/16/24/559211624.db2.gz MQRZMQSDYCGHDC-UHFFFAOYSA-N 0 0 418.453 2.221 50 0 HEAARN CCc1ccc(NC(=O)CSc2c(CC)cnc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000004942077 559213342 /nfs/dbraw/zinc/21/33/42/559213342.db2.gz MPSIPCHKNBJDOL-UHFFFAOYSA-N 0 0 412.515 2.488 50 0 HEAARN C/C=C/Cn1c(=O)c2c(nc3n2CCN3c2cc(Cl)ccc2OC)n(C)c1=O ZINC000004945160 559213903 /nfs/dbraw/zinc/21/39/03/559213903.db2.gz VTQHDCXMXUVRDY-SNAWJCMRSA-N 0 0 401.854 2.287 50 0 HEAARN CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1 ZINC000004943993 559214585 /nfs/dbraw/zinc/21/45/85/559214585.db2.gz DQIALBJPAMEBDU-UHFFFAOYSA-N 0 0 420.487 2.472 50 0 HEAARN CCOC(=O)c1nnn([C@H](CC)C(=O)Nc2cccc(OC)c2)c1C(=O)OCC ZINC000004969641 559219465 /nfs/dbraw/zinc/21/94/65/559219465.db2.gz GZOMLBGFVSCCOR-CQSZACIVSA-N 0 0 404.423 2.230 50 0 HEAARN COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCCCCC2)c(Cl)c1 ZINC000004998510 559225864 /nfs/dbraw/zinc/22/58/64/559225864.db2.gz MOQRZWYYQSIDTJ-UHFFFAOYSA-N 0 0 404.916 2.046 50 0 HEAARN CCOc1ccccc1NC(=O)Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O ZINC000005032777 559231520 /nfs/dbraw/zinc/23/15/20/559231520.db2.gz RUEXFKKIGPIMKN-UHFFFAOYSA-N 0 0 408.393 2.154 50 0 HEAARN CCCCN(C)C(=O)c1cn(C)c2ccc(S(=O)(=O)N(CC)CC)cc2c1=O ZINC000005042308 559235752 /nfs/dbraw/zinc/23/57/52/559235752.db2.gz FOMDBXITYPIOQH-UHFFFAOYSA-N 0 0 407.536 2.441 50 0 HEAARN CC[C@@H](C)NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O ZINC000005042366 559235763 /nfs/dbraw/zinc/23/57/63/559235763.db2.gz RHWBPNDUPQNIMG-OAHLLOKOSA-N 0 0 419.547 2.487 50 0 HEAARN COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2N)cc1 ZINC000005047382 559236795 /nfs/dbraw/zinc/23/67/95/559236795.db2.gz VIDHMPWGUFPTBZ-UHFFFAOYSA-N 0 0 401.423 2.315 50 0 HEAARN O=C(NCCc1ccccc1)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc21 ZINC000005068202 559240324 /nfs/dbraw/zinc/24/03/24/559240324.db2.gz XWDKYNWGVAVZQB-MRXNPFEDSA-N 0 0 416.528 2.203 50 0 HEAARN COc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1F ZINC000005075755 559240851 /nfs/dbraw/zinc/24/08/51/559240851.db2.gz RVDYOQZMTVQEPY-UHFFFAOYSA-N 0 0 400.453 2.175 50 0 HEAARN CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1nc2ccsc2c(=O)[nH]1 ZINC000005116586 559247324 /nfs/dbraw/zinc/24/73/24/559247324.db2.gz OSUFDVXWRCBRHN-INIZCTEOSA-N 0 0 410.455 2.257 50 0 HEAARN CCOC(=O)C1CCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1 ZINC000005144223 559252236 /nfs/dbraw/zinc/25/22/36/559252236.db2.gz VMEHFPGFNBRSCZ-UHFFFAOYSA-N 0 0 417.535 2.347 50 0 HEAARN Cc1cccc(CN2N=C(c3ccccc3)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 ZINC000005148083 559252926 /nfs/dbraw/zinc/25/29/26/559252926.db2.gz ANPSGEGISCILTO-UHFFFAOYSA-N 0 0 414.469 2.167 50 0 HEAARN Cc1ccc(C)c(CN2N=C(C(C)(C)C)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 ZINC000005148137 559253009 /nfs/dbraw/zinc/25/30/09/559253009.db2.gz RREZWEIAXKPMIN-UHFFFAOYSA-N 0 0 408.506 2.473 50 0 HEAARN O=C1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc3c2N1CCC3 ZINC000005154204 559253461 /nfs/dbraw/zinc/25/34/61/559253461.db2.gz SYMXEPYWGQGSJC-UHFFFAOYSA-N 0 0 411.527 2.423 50 0 HEAARN O=C1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc3c2N1CC3 ZINC000005153439 559254228 /nfs/dbraw/zinc/25/42/28/559254228.db2.gz YRYYYDGQVSYAQH-UHFFFAOYSA-N 0 0 415.490 2.172 50 0 HEAARN COC(=O)c1ccccc1N(C)S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CC2 ZINC000005153575 559254317 /nfs/dbraw/zinc/25/43/17/559254317.db2.gz DXFVNEONDSGCGG-UHFFFAOYSA-N 0 0 400.456 2.134 50 0 HEAARN CCn1c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)cc2[nH]c(=O)c1=O ZINC000011751553 559257378 /nfs/dbraw/zinc/25/73/78/559257378.db2.gz MLELLWHWTYLISD-UHFFFAOYSA-N 0 0 424.438 2.343 50 0 HEAARN Cc1cc(C)cc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1 ZINC000011858077 559262731 /nfs/dbraw/zinc/26/27/31/559262731.db2.gz QTORZTDWCJDAPU-UHFFFAOYSA-N 0 0 408.501 2.479 50 0 HEAARN Cc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1C ZINC000011858268 559262980 /nfs/dbraw/zinc/26/29/80/559262980.db2.gz ZWTLWWNDIIAJSK-UHFFFAOYSA-N 0 0 408.501 2.479 50 0 HEAARN O=C(CNC(=O)c1ccccc1)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1 ZINC000011907125 559266833 /nfs/dbraw/zinc/26/68/33/559266833.db2.gz IZKACVRCSLIHAM-FQEVSTJZSA-N 0 0 423.494 2.143 50 0 HEAARN C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)cc1)C(=O)N1[C@H](C)CCC[C@H]1C ZINC000248320436 559270365 /nfs/dbraw/zinc/27/03/65/559270365.db2.gz SHJMBRDVVNKDJS-KFWWJZLASA-N 0 0 414.499 2.215 50 0 HEAARN COc1cc(NC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)cc(OC)c1OC ZINC000012005854 559270885 /nfs/dbraw/zinc/27/08/85/559270885.db2.gz FFKCYUCNUKYWRE-UHFFFAOYSA-N 0 0 420.443 2.031 50 0 HEAARN O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)CS[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000226758234 559273884 /nfs/dbraw/zinc/27/38/84/559273884.db2.gz WBPRIHIFCMSCBK-AOMKIAJQSA-N 0 0 423.494 2.480 50 0 HEAARN CCOc1ccc2[nH]c(SCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)nc2c1 ZINC000005184855 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560835199 /nfs/dbraw/zinc/83/51/99/560835199.db2.gz KUGZNQIYNFNGOB-UHFFFAOYSA-N 0 0 405.414 2.098 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000102999837 560836376 /nfs/dbraw/zinc/83/63/76/560836376.db2.gz DGKZWYXIRUIDEG-BETUJISGSA-N 0 0 408.838 2.006 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]3CCCC[C@H]3C)cc2C[C@H]1C ZINC000103712803 560844100 /nfs/dbraw/zinc/84/41/00/560844100.db2.gz FAFRFOZWTTWTOX-SPYBWZPUSA-N 0 0 421.563 2.300 50 0 HEAARN CC(C)C[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000104694538 560852774 /nfs/dbraw/zinc/85/27/74/560852774.db2.gz LEQUTOJMBFZCMC-VSZNYVQBSA-N 0 0 412.486 2.309 50 0 HEAARN COc1ccccc1CNC(=O)Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O ZINC000051316926 560856903 /nfs/dbraw/zinc/85/69/03/560856903.db2.gz VQVZHBSRGUHEIX-UHFFFAOYSA-N 0 0 407.405 2.022 50 0 HEAARN COc1cccc([C@H]2[C@@H](S(=O)(=O)NCc3ccc(F)cc3)CON2C)c1OC ZINC000105049821 560860678 /nfs/dbraw/zinc/86/06/78/560860678.db2.gz 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O=C(Nc1ccc(F)c(F)c1)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000012030885 560887170 /nfs/dbraw/zinc/88/71/70/560887170.db2.gz XYCZNFVYYGJBHK-AWEZNQCLSA-N 0 0 415.439 2.178 50 0 HEAARN O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCCC2)o1 ZINC000047441105 560887712 /nfs/dbraw/zinc/88/77/12/560887712.db2.gz DIIHOBLSXRGAMY-CQSZACIVSA-N 0 0 406.460 2.024 50 0 HEAARN Cc1nc(-n2nc(C3CC3)cc2NC(=O)[C@H]2COc3ccccc3O2)[nH]c(=O)c1C ZINC000012127490 560889867 /nfs/dbraw/zinc/88/98/67/560889867.db2.gz WGVLITZSSSGPHT-QGZVFWFLSA-N 0 0 407.430 2.228 50 0 HEAARN O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NCc1ccccc1 ZINC000003530158 560890603 /nfs/dbraw/zinc/89/06/03/560890603.db2.gz OGCVMBIXHHLHMM-IBGZPJMESA-N 0 0 406.438 2.480 50 0 HEAARN O=C(Nc1nc(C(=O)N2CCN(CCc3ccccc3)CC2)co1)c1ccncc1 ZINC000211072613 560894254 /nfs/dbraw/zinc/89/42/54/560894254.db2.gz OTMGAROETACLBC-UHFFFAOYSA-N 0 0 405.458 2.322 50 0 HEAARN C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CCC[C@H]([C@]2(C)NC(=O)NC2=O)C1 ZINC000107070210 560895244 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COc1ccc(S(=O)(=O)N2CCN(C(=O)c3nc(Cl)ccc3F)CC2)cc1 ZINC000095442140 568610995 /nfs/dbraw/zinc/61/09/95/568610995.db2.gz LMDYXZWCICDRLU-UHFFFAOYSA-N 0 0 413.858 2.029 50 0 HEAARN CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C ZINC000020487152 568613501 /nfs/dbraw/zinc/61/35/01/568613501.db2.gz NPRIGUACJPAQPS-UHFFFAOYSA-N 0 0 419.478 2.339 50 0 HEAARN CN(C1CCCCC1)S(=O)(=O)NC[C@H](c1cccs1)N1CCN(C)CC1 ZINC000040105076 568617458 /nfs/dbraw/zinc/61/74/58/568617458.db2.gz FFLAHGXZDWOZTD-QGZVFWFLSA-N 0 0 400.614 2.136 50 0 HEAARN Cc1oc(C(=O)NCc2ccc([C@@H](C)O)c(C)n2)cc1S(=O)(=O)N1CCCC1 ZINC000095456467 568617688 /nfs/dbraw/zinc/61/76/88/568617688.db2.gz SLADKQVXBUFBOV-CYBMUJFWSA-N 0 0 407.492 2.059 50 0 HEAARN CCCCOCC(=O)NC[C@@H](NC(=O)COCCCC)c1ccc2c(c1)OCCO2 ZINC000095456320 568617706 /nfs/dbraw/zinc/61/77/06/568617706.db2.gz XTYUDTMDBBPZQC-GOSISDBHSA-N 0 0 422.522 2.365 50 0 HEAARN CCn1cc(Br)c(=O)c(NC(=O)c2ccc(=O)n(-c3ccccc3)n2)c1 ZINC000095465039 568623165 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CCc1nnc(NC(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)[C@@H](C)CC)s1 ZINC000021288397 568687044 /nfs/dbraw/zinc/68/70/44/568687044.db2.gz MTLXAZYWVOJMMJ-HZMBPMFUSA-N 0 0 407.521 2.192 50 0 HEAARN CCSCC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2C)CCCC4)CC1 ZINC000012389202 568687095 /nfs/dbraw/zinc/68/70/95/568687095.db2.gz TXFXIXJNADXESU-UHFFFAOYSA-N 0 0 406.577 2.276 50 0 HEAARN COCC(=O)Nc1nnc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)s1 ZINC000021359390 568689768 /nfs/dbraw/zinc/68/97/68/568689768.db2.gz CTVXHNNXZPEOGI-UHFFFAOYSA-N 0 0 407.433 2.194 50 0 HEAARN COc1ccccc1/C=C\C=c1sc2nc(=O)c(Cc3ccccc3)nn2c1=O ZINC000254504637 568690650 /nfs/dbraw/zinc/69/06/50/568690650.db2.gz WYFQUHVGJVDDRG-LULDBNCYSA-N 0 0 403.463 2.323 50 0 HEAARN COc1ccc(-c2nn(CCCC(=O)Nc3cc(C)nn3C)c(=O)cc2OC)cc1 ZINC000096100887 568690920 /nfs/dbraw/zinc/69/09/20/568690920.db2.gz WMSXZMOPOIXAIB-UHFFFAOYSA-N 0 0 411.462 2.388 50 0 HEAARN COc1ccc(Cl)cc1S(=O)(=O)N1CC(S(=O)(=O)C2CCCCC2)C1 ZINC000096104383 568692294 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biogenic HEAARN CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCCc2ccccc2)cc1 ZINC000008076094 568972516 /nfs/dbraw/zinc/97/25/16/568972516.db2.gz AMQPPOCUUAXENS-UHFFFAOYSA-N 0 0 403.504 2.062 50 0 HEAARN O=C(CSc1nnnn1C1CCCC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008133147 568976211 /nfs/dbraw/zinc/97/62/11/568976211.db2.gz XCEPVVBULANVFF-MRXNPFEDSA-N 0 0 421.548 2.101 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(C)c4ccccc34)CC2)cc1 ZINC000008139310 568977083 /nfs/dbraw/zinc/97/70/83/568977083.db2.gz LVNVTIJGMOKRTE-UHFFFAOYSA-N 0 0 413.499 2.334 50 0 HEAARN COc1ccc(OC)c(-n2c(-c3ccccc3)cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 ZINC000004304067 568977392 /nfs/dbraw/zinc/97/73/92/568977392.db2.gz VOIXFDKZHKYPEM-UHFFFAOYSA-N 0 0 417.425 2.349 50 0 HEAARN COCCN(C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)C1=CCCCC1 ZINC000008156120 568977635 /nfs/dbraw/zinc/97/76/35/568977635.db2.gz AEXCWLBUGDMROH-JOCHJYFZSA-N 0 0 413.474 2.149 50 0 HEAARN COCCN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)C1=CCCCC1 ZINC000008156119 568977648 /nfs/dbraw/zinc/97/76/48/568977648.db2.gz AEXCWLBUGDMROH-QFIPXVFZSA-N 0 0 413.474 2.149 50 0 HEAARN CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)Cc2ccc(N3CCCC3=O)cc2)C1=O ZINC000008159873 568978783 /nfs/dbraw/zinc/97/87/83/568978783.db2.gz FVFZTJADGYPHDH-QHCPKHFHSA-N 0 0 420.469 2.244 50 0 HEAARN CCCC[C@]1(C)NC(=O)N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O ZINC000008160773 568978924 /nfs/dbraw/zinc/97/89/24/568978924.db2.gz AAOIQKFDXQVMNK-VFNWGFHPSA-N 0 0 402.495 2.351 50 0 HEAARN CC[C@H](C(=O)NCCc1ccc(OC)c(OC)c1)N1c2cc(C)nn2CCC1=O ZINC000015728677 568979053 /nfs/dbraw/zinc/97/90/53/568979053.db2.gz BHMWXIJHOCLPRZ-MRXNPFEDSA-N 0 0 400.479 2.083 50 0 HEAARN Cc1ccc(S(=O)(=O)NCCCC(=O)NCc2ccc3c(c2)OCO3)cc1C ZINC000008181215 568980015 /nfs/dbraw/zinc/98/00/15/568980015.db2.gz QSLWCMNXVPSRIP-UHFFFAOYSA-N 0 0 404.488 2.407 50 0 HEAARN COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC ZINC000012808229 568980613 /nfs/dbraw/zinc/98/06/13/568980613.db2.gz NALKIWWCFOVPJK-UHFFFAOYSA-N 0 0 407.444 2.278 50 0 HEAARN CCNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 ZINC000008187283 568980656 /nfs/dbraw/zinc/98/06/56/568980656.db2.gz KKCXPSRQEDGWQK-LBPRGKRZSA-N 0 0 409.895 2.395 50 0 HEAARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 ZINC000012809170 568980789 /nfs/dbraw/zinc/98/07/89/568980789.db2.gz SFWDVZXOICAOSJ-UHFFFAOYSA-N 0 0 416.441 2.475 50 0 HEAARN Cc1cc(C)c(NC(=O)CN(C)CC(=O)NCC(=O)Nc2ccc(F)cc2)c(C)c1 ZINC000008203134 568982514 /nfs/dbraw/zinc/98/25/14/568982514.db2.gz QMOOWYKQDTZQAP-UHFFFAOYSA-N 0 0 414.481 2.376 50 0 HEAARN C=C1C(N2CCC(C(=O)NCCC)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000015733014 568983011 /nfs/dbraw/zinc/98/30/11/568983011.db2.gz DXNYRJTYJFJYDJ-UHFFFAOYSA-N 0 0 405.520 2.406 50 0 HEAARN O=C(CSc1nnnn1C1CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000008232297 568984450 /nfs/dbraw/zinc/98/44/50/568984450.db2.gz FEGDPSDZXYYBQR-UHFFFAOYSA-N 0 0 410.385 2.338 50 0 HEAARN O=C(CSc1nnc(C2CC2)o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000008245358 568985133 /nfs/dbraw/zinc/98/51/33/568985133.db2.gz CNCGCMUHLKGREM-HNNXBMFYSA-N 0 0 407.517 2.255 50 0 HEAARN O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000008280272 568987526 /nfs/dbraw/zinc/98/75/26/568987526.db2.gz PIFRHDVGEBSALD-SFHVURJKSA-N 0 0 421.453 2.215 50 0 HEAARN CC[C@H]1CN(CCNC(=O)[C@H]2CC(=O)N(C(C)C)C2)Cc2cc(OC)ccc2O1 ZINC000012157516 568988077 /nfs/dbraw/zinc/98/80/77/568988077.db2.gz PFPIJPFVNRRVNI-ROUUACIJSA-N 0 0 403.523 2.041 50 0 HEAARN C[C@H]1C[C@H](C)CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1 ZINC000012814477 568989175 /nfs/dbraw/zinc/98/91/75/568989175.db2.gz XPLFVZHJZJSCER-HOTGVXAUSA-N 0 0 422.547 2.363 50 0 HEAARN C[C@H]1c2cccn2CCN1CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000008313335 568989304 /nfs/dbraw/zinc/98/93/04/568989304.db2.gz DTVMCQYJBOMGRH-INIZCTEOSA-N 0 0 402.520 2.288 50 0 HEAARN CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1cccs1 ZINC000008315027 568989847 /nfs/dbraw/zinc/98/98/47/568989847.db2.gz BHSIGXLLVCDTQL-UHFFFAOYSA-N 0 0 410.293 2.338 50 0 HEAARN O=C(Nc1ccc(-n2cnnn2)cc1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 ZINC000008324894 568991090 /nfs/dbraw/zinc/99/10/90/568991090.db2.gz LNVBLACXUHHWOI-OAHLLOKOSA-N 0 0 415.500 2.194 50 0 HEAARN CCn1nnnc1SCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000008324819 568991209 /nfs/dbraw/zinc/99/12/09/568991209.db2.gz XFMJUFHJGGYUGL-UHFFFAOYSA-N 0 0 410.503 2.396 50 0 HEAARN COc1cc([C@@H]2NC(=O)N[C@@](O)(c3ccccc3)[C@H]2C(=O)C(F)(F)F)ccc1O ZINC000035099335 568991845 /nfs/dbraw/zinc/99/18/45/568991845.db2.gz YPOSNIYVMPLNED-RVKKMQEKSA-N 0 0 410.348 2.348 50 0 HEAARN O=C(CSc1nnc2n1CCCCC2)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008327638 568992390 /nfs/dbraw/zinc/99/23/90/568992390.db2.gz MXUIVTDOQWNOJR-MRXNPFEDSA-N 0 0 420.560 2.317 50 0 HEAARN C[C@H](CNC(=O)Cn1cnc(S(=O)(=O)N2CCC(C)CC2)c1)c1ccccc1 ZINC000015767104 568993434 /nfs/dbraw/zinc/99/34/34/568993434.db2.gz FPKNLHPPKZAOSZ-QGZVFWFLSA-N 0 0 404.536 2.224 50 0 HEAARN O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)N1CC[C@@H](c2ccccc2)C1 ZINC000015766841 568993471 /nfs/dbraw/zinc/99/34/71/568993471.db2.gz MUQHZKOIIZNENX-GOSISDBHSA-N 0 0 402.520 2.074 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nc2nccc(C)n2n1 ZINC000006083468 568996743 /nfs/dbraw/zinc/99/67/43/568996743.db2.gz LOCNAXFTIIKDIG-UHFFFAOYSA-N 0 0 414.491 2.168 50 0 HEAARN COc1ccc(CNC(=O)CN2CCCN(Cc3cccc(C)c3)S2(=O)=O)cc1 ZINC000015770665 568997750 /nfs/dbraw/zinc/99/77/50/568997750.db2.gz RYCREQLAFXHZHS-UHFFFAOYSA-N 0 0 417.531 2.073 50 0 HEAARN CCOC(=O)[C@H]1CCc2sc(NC(=O)CCn3cnc4ccccc4c3=O)nc21 ZINC000038490521 568997911 /nfs/dbraw/zinc/99/79/11/568997911.db2.gz GMUMOOVYSFDILU-ZDUSSCGKSA-N 0 0 412.471 2.475 50 0 HEAARN Cc1ccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)OCO4)S2(=O)=O)cc1 ZINC000015770680 568997905 /nfs/dbraw/zinc/99/79/05/568997905.db2.gz VAPLEYQHUVJWFO-UHFFFAOYSA-N 0 0 417.487 2.115 50 0 HEAARN Nn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000006086003 568998065 /nfs/dbraw/zinc/99/80/65/568998065.db2.gz YJHHFHOMUOONNJ-UHFFFAOYSA-N 0 0 416.894 2.430 50 0 HEAARN CCCCn1c(N)c(N(CC)C(=O)c2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O ZINC000008393021 568998526 /nfs/dbraw/zinc/99/85/26/568998526.db2.gz HLNMXXFCPYBMDA-UHFFFAOYSA-N 0 0 414.384 2.484 50 0 HEAARN CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCc4ccccc4)ncn3n2)cc1 ZINC000015772641 568998614 /nfs/dbraw/zinc/99/86/14/568998614.db2.gz NPWRXHOMIUXWDA-UHFFFAOYSA-N 0 0 401.470 2.479 50 0 HEAARN CC(=O)N1c2ccccc2C[C@H]1C(=O)NCCN1CCN(c2ccccc2F)CC1 ZINC000015773320 568999071 /nfs/dbraw/zinc/99/90/71/568999071.db2.gz AHXPTEPOOGOAIJ-QFIPXVFZSA-N 0 0 410.493 2.042 50 0 HEAARN CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1C ZINC000085597926 569002690 /nfs/dbraw/zinc/00/26/90/569002690.db2.gz VERPSFDLEGXCRQ-UHFFFAOYSA-N 0 0 409.483 2.458 50 0 HEAARN Cc1onc2c1c(C)nn(CCC(=O)N1CCN(c3cccc(C)c3C)CC1)c2=O ZINC000085602490 569003703 /nfs/dbraw/zinc/00/37/03/569003703.db2.gz DYGZRKDPTDVHJT-UHFFFAOYSA-N 0 0 409.490 2.357 50 0 HEAARN O=C(CCS(=O)(=O)c1ccccc1)NC[C@H](c1cccs1)N1CCOCC1 ZINC000038622309 569003723 /nfs/dbraw/zinc/00/37/23/569003723.db2.gz JGAXXPCZXORBTF-QGZVFWFLSA-N 0 0 408.545 2.102 50 0 HEAARN Cn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccccn4)C3)ccc21 ZINC000015784338 569003817 /nfs/dbraw/zinc/00/38/17/569003817.db2.gz YBWNTKFUVOIJOX-QGZVFWFLSA-N 0 0 412.515 2.290 50 0 HEAARN Cc1nn(CCCNC(=O)Cn2cc(I)cn2)c2ccccc12 ZINC000223438946 569004781 /nfs/dbraw/zinc/00/47/81/569004781.db2.gz NRBZVWBGEXECDL-UHFFFAOYSA-N 0 0 423.258 2.352 50 0 HEAARN COC(=O)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1 ZINC000012820706 569004886 /nfs/dbraw/zinc/00/48/86/569004886.db2.gz UIGGLFUOYCZDMX-UHFFFAOYSA-N 0 0 408.501 2.118 50 0 HEAARN CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1c[nH]c(C(=O)N2CCCCC2)c1 ZINC000085650842 569005664 /nfs/dbraw/zinc/00/56/64/569005664.db2.gz GHEKHZHXSWRRIX-UHFFFAOYSA-N 0 0 424.567 2.100 50 0 HEAARN COc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1OC ZINC000012821670 569005886 /nfs/dbraw/zinc/00/58/86/569005886.db2.gz HKMPSHXWOHFPJD-UHFFFAOYSA-N 0 0 410.517 2.348 50 0 HEAARN Cc1cccc(S(=O)(=O)N2CCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)c1 ZINC000085654356 569006455 /nfs/dbraw/zinc/00/64/55/569006455.db2.gz LOUSLYAKKHTPDC-UHFFFAOYSA-N 0 0 410.499 2.052 50 0 HEAARN Cc1nc2ncnn2c(C)c1CCC(=O)NCc1nnc2ccc(C(F)(F)F)cn21 ZINC000012824812 569009067 /nfs/dbraw/zinc/00/90/67/569009067.db2.gz MOCKMPVQYCXLFK-UHFFFAOYSA-N 0 0 418.383 2.052 50 0 HEAARN CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)C(C)(C)C)CC2)c1 ZINC000006123098 569009845 /nfs/dbraw/zinc/00/98/45/569009845.db2.gz OVWQEUSPYZPHBH-UHFFFAOYSA-N 0 0 409.504 2.448 50 0 HEAARN C[C@@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cccc(Cl)c1Cl ZINC000012847970 569010225 /nfs/dbraw/zinc/01/02/25/569010225.db2.gz FHBGGEXIOYGNFG-BXKDBHETSA-N 0 0 409.291 2.288 50 0 HEAARN C[C@H](C(=O)NCc1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012866369 569012180 /nfs/dbraw/zinc/01/21/80/569012180.db2.gz QUHCSBQPGIIZJH-QGZVFWFLSA-N 0 0 419.522 2.227 50 0 HEAARN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(F)cc3)c2)CC1 ZINC000012871810 569013334 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O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N1CCC(c2ccccc2)=N1 ZINC000012881495 569018919 /nfs/dbraw/zinc/01/89/19/569018919.db2.gz LJWRJTZMIPNBRZ-QHCPKHFHSA-N 0 0 402.454 2.407 50 0 HEAARN COc1cccc(N2C[C@H](C(=O)N3CCC(NC(=O)c4ccccc4)CC3)CC2=O)c1 ZINC000012882372 569018963 /nfs/dbraw/zinc/01/89/63/569018963.db2.gz IISKMFZBIVNZFB-GOSISDBHSA-N 0 0 421.497 2.469 50 0 HEAARN CCCCc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)NC1CCCC1 ZINC000015883589 569019425 /nfs/dbraw/zinc/01/94/25/569019425.db2.gz YZRHTLWVJSDSAY-UHFFFAOYSA-N 0 0 404.536 2.126 50 0 HEAARN COCc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCc1cc(OC)cc(OC)c1 ZINC000015883817 569019455 /nfs/dbraw/zinc/01/94/55/569019455.db2.gz CEECLYAMZBXZJZ-UHFFFAOYSA-N 0 0 417.487 2.088 50 0 HEAARN CC(C)Cc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)N1CCC(C)CC1 ZINC000015883652 569019487 /nfs/dbraw/zinc/01/94/87/569019487.db2.gz XGUVOYNUKODJRG-UHFFFAOYSA-N 0 0 418.563 2.181 50 0 HEAARN COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(C)n3)cc2)C1 ZINC000012892449 569019978 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0 HEAARN O=C(CNC1=NS(=O)(=O)c2ccccc21)N[C@@H]1C[C@@H]1c1c(F)cccc1Cl ZINC000170636531 569279269 /nfs/dbraw/zinc/27/92/69/569279269.db2.gz ZKCROKWFWGABGU-SMDDNHRTSA-N 0 0 407.854 2.190 50 0 HEAARN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3)c2)CC1 ZINC000007651903 569280676 /nfs/dbraw/zinc/28/06/76/569280676.db2.gz HIZZPDHDTZTOHZ-UHFFFAOYSA-N 0 0 401.488 2.100 50 0 HEAARN O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)NCCc1ccccc1F ZINC000002097715 569281018 /nfs/dbraw/zinc/28/10/18/569281018.db2.gz JBUKTYKVQGJXQW-FUHWJXTLSA-N 0 0 411.477 2.072 50 0 biogenic HEAARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)OC(C)(C)C)CC2)cc1 ZINC000002100961 569281368 /nfs/dbraw/zinc/28/13/68/569281368.db2.gz VJELQSQAXJCRKZ-OAHLLOKOSA-N 0 0 410.536 2.242 50 0 biogenic HEAARN CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)C1=O ZINC000252443968 569285839 /nfs/dbraw/zinc/28/58/39/569285839.db2.gz GYECYOCUBAEXLM-WIYYLYMNSA-N 0 0 412.515 2.447 50 0 HEAARN CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 ZINC000252444499 569285935 /nfs/dbraw/zinc/28/59/35/569285935.db2.gz NWJNDUZZNFGNAB-MZTNWIODSA-N 0 0 412.442 2.099 50 0 HEAARN CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 ZINC000252444503 569285951 /nfs/dbraw/zinc/28/59/51/569285951.db2.gz ONISQUICCATLFT-MZTNWIODSA-N 0 0 412.442 2.099 50 0 HEAARN COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCO)CC(=O)N21 ZINC000002126050 569286247 /nfs/dbraw/zinc/28/62/47/569286247.db2.gz ZTMRUEOYZLKURH-CVDCTZTESA-N 0 0 419.481 2.244 50 0 biogenic HEAARN CCn1ccnc1[C@@H]1CCCCN1CC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000252491739 569290367 /nfs/dbraw/zinc/29/03/67/569290367.db2.gz LRSOGCGQWZYYBQ-OALUTQOASA-N 0 0 422.595 2.388 50 0 HEAARN COc1ccc(N2C(=O)N[C@@H](CC(=O)N[C@H](C)c3nc4ccccc4n3C)C2=O)cc1 ZINC000252510924 569291737 /nfs/dbraw/zinc/29/17/37/569291737.db2.gz ZRMGDJYDNXGHPF-DYVFJYSZSA-N 0 0 421.457 2.479 50 0 HEAARN O=C(CC[C@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCc1ccccn1 ZINC000252527543 569292627 /nfs/dbraw/zinc/29/26/27/569292627.db2.gz CVJMXNKWNFIFRP-QGZVFWFLSA-N 0 0 400.866 2.499 50 0 HEAARN COc1ccc(CN2C(=O)N[C@H](CC(=O)N3CCO[C@@H](c4ccccc4)C3)C2=O)cc1 ZINC000252550863 569294130 /nfs/dbraw/zinc/29/41/30/569294130.db2.gz SZARIVSTNJAPSR-WOJBJXKFSA-N 0 0 423.469 2.310 50 0 HEAARN O=C(c1ccc(N2CCOCC2)cc1)N1CCN(c2cc(C(F)(F)F)ncn2)CC1 ZINC000252550003 569294188 /nfs/dbraw/zinc/29/41/88/569294188.db2.gz RYYXZXCPCPPXKS-UHFFFAOYSA-N 0 0 421.423 2.294 50 0 HEAARN COc1ccc(CN2C(=O)N[C@H](CCC(=O)NCc3ccco3)C2=O)cc1OC ZINC000252570416 569294265 /nfs/dbraw/zinc/29/42/65/569294265.db2.gz WRXTUZWVFOPOKI-OAHLLOKOSA-N 0 0 401.419 2.018 50 0 HEAARN Cc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 ZINC000007623780 569297611 /nfs/dbraw/zinc/29/76/11/569297611.db2.gz FTCZSQCZSQPLFK-UHFFFAOYSA-N 0 0 400.504 2.153 50 0 HEAARN COCCNC(=O)[C@H](C)n1c2cc(Cl)ccc2c(=O)n(-c2ccc(F)cc2)c1=O ZINC000037401941 569297735 /nfs/dbraw/zinc/29/77/35/569297735.db2.gz GHPDEBLCFVPEHF-LBPRGKRZSA-N 0 0 419.840 2.269 50 0 HEAARN CCSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1 ZINC000007717299 569301935 /nfs/dbraw/zinc/30/19/35/569301935.db2.gz BQRMMJCYFFDKTQ-SNVBAGLBSA-N 0 0 406.489 2.413 50 0 HEAARN CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc3c(c2)OCCO3)N(C)N1 ZINC000007716606 569301990 /nfs/dbraw/zinc/30/19/90/569301990.db2.gz IZXUYOCVUYFIBU-UXHICEINSA-N 0 0 418.453 2.003 50 0 HEAARN CC(=O)N1CCN(C(=O)[C@@H]2CCN(c3ccc4c(c3)Cc3ccccc3-4)C2=O)CC1 ZINC000037573992 569307549 /nfs/dbraw/zinc/30/75/49/569307549.db2.gz UKQWRXNOCLAEGL-QFIPXVFZSA-N 0 0 403.482 2.301 50 0 HEAARN C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2 ZINC000007768633 569308115 /nfs/dbraw/zinc/30/81/15/569308115.db2.gz ZEEUOZDNIHTQQB-VQIMIIECSA-N 0 0 423.560 2.254 50 0 HEAARN Cc1cccc(C(=O)N2CCc3nc(N4CCCC4)nc(N4CCOCC4)c3C2)c1 ZINC000037580693 569308128 /nfs/dbraw/zinc/30/81/28/569308128.db2.gz VOVNIULQGPFCMJ-UHFFFAOYSA-N 0 0 407.518 2.420 50 0 HEAARN Cc1cc(=O)c(C(=O)Nc2ccc(-n3cnnn3)cc2)nn1-c1ccccc1Cl ZINC000007784068 569310192 /nfs/dbraw/zinc/31/01/92/569310192.db2.gz DMCKZPQQXXCLLQ-UHFFFAOYSA-N 0 0 407.821 2.422 50 0 HEAARN CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000007803750 569311719 /nfs/dbraw/zinc/31/17/19/569311719.db2.gz OJGYMBCUOQKFHQ-UHFFFAOYSA-N 0 0 401.488 2.100 50 0 HEAARN CC(C)CCN(C(=O)c1ccncc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000007814332 569312579 /nfs/dbraw/zinc/31/25/79/569312579.db2.gz KKPBNSHHKBLSOU-UHFFFAOYSA-N 0 0 407.474 2.255 50 0 HEAARN CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccccc2)cc1 ZINC000002221510 569313025 /nfs/dbraw/zinc/31/30/25/569313025.db2.gz WQZAGVYEKMIGCC-UHFFFAOYSA-N 0 0 402.501 2.412 50 0 HEAARN CCOC(=O)c1sc2ncn(CC(=O)NCCc3cccs3)c(=O)c2c1C ZINC000007832750 569313956 /nfs/dbraw/zinc/31/39/56/569313956.db2.gz RAAJIOGZUBYKMP-UHFFFAOYSA-N 0 0 405.501 2.364 50 0 HEAARN CC(C)Cn1c(CCC(N)=O)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 ZINC000007845275 569314315 /nfs/dbraw/zinc/31/43/15/569314315.db2.gz CFGSZLBCCPRGPG-LBPRGKRZSA-N 0 0 419.507 2.200 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCC4)CC2)cc1 ZINC000007889253 569315268 /nfs/dbraw/zinc/31/52/68/569315268.db2.gz YIQDCGVOIPQTEL-UHFFFAOYSA-N 0 0 400.500 2.331 50 0 HEAARN O=C(COc1cccc(Cl)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000007890648 569315399 /nfs/dbraw/zinc/31/53/99/569315399.db2.gz BBPCIJKELBLPGL-UHFFFAOYSA-N 0 0 408.907 2.393 50 0 HEAARN O=C(c1ccc(-n2nnc3ccccc3c2=O)cc1)N1CCN(c2ccccn2)CC1 ZINC000197538734 569318513 /nfs/dbraw/zinc/31/85/13/569318513.db2.gz VVNCYVBULLYNBE-UHFFFAOYSA-N 0 0 412.453 2.138 50 0 HEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccncc3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000252666321 569319026 /nfs/dbraw/zinc/31/90/26/569319026.db2.gz BCSQABYZDOFXNI-LJQANCHMSA-N 0 0 423.469 2.332 50 0 HEAARN COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)cc1 ZINC000002233374 569320075 /nfs/dbraw/zinc/32/00/75/569320075.db2.gz WMJWPPLHUXPEQB-IBGZPJMESA-N 0 0 421.375 2.478 50 0 biogenic HEAARN COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1 ZINC000003660417 569321283 /nfs/dbraw/zinc/32/12/83/569321283.db2.gz YLZIRGNZUVFEPL-UHFFFAOYSA-N 0 0 416.459 2.289 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccoc2)N2CCSCC2)cc1 ZINC000253399372 569365382 /nfs/dbraw/zinc/36/53/82/569365382.db2.gz IYPGAIBWQXKHKV-GOSISDBHSA-N 0 0 409.533 2.306 50 0 HEAARN CCCOc1ccc(Cc2nn3c(nc2=O)s/c(=C\c2ccccc2)c3=O)cc1 ZINC000002336503 569375999 /nfs/dbraw/zinc/37/59/99/569375999.db2.gz KKNDGUSNQRWXHE-RGEXLXHISA-N 0 0 405.479 2.439 50 0 HEAARN Cn1nc(-c2cnccn2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000253472291 569381449 /nfs/dbraw/zinc/38/14/49/569381449.db2.gz LFYZKMADOHTBOF-UHFFFAOYSA-N 0 0 413.381 2.254 50 0 HEAARN COc1cc([C@@H]2NC(=O)N[C@@](O)(c3cccs3)[C@@H]2C(=O)C(F)(F)F)ccc1O ZINC000027754380 569393117 /nfs/dbraw/zinc/39/31/17/569393117.db2.gz YVLUXFJDSHWBQV-HEHGZKQESA-N 0 0 416.377 2.409 50 0 HEAARN COc1ccc(NC(=O)CN2CCC(C(=O)NCC(F)(F)F)CC2)cc1OC ZINC000027777906 569394226 /nfs/dbraw/zinc/39/42/26/569394226.db2.gz ARHQYHGXKQWDJS-UHFFFAOYSA-N 0 0 403.401 2.033 50 0 HEAARN COc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n3n2)cc1OC ZINC000002395568 569394319 /nfs/dbraw/zinc/39/43/19/569394319.db2.gz PKCAVPZXNOWIET-ZDLGFXPLSA-N 0 0 423.450 2.308 50 0 HEAARN COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@@H]1OC(=O)c2ccccc21 ZINC000007942755 569401997 /nfs/dbraw/zinc/40/19/97/569401997.db2.gz AAZPASACJJKTRY-SFHVURJKSA-N 0 0 407.426 2.200 50 0 HEAARN O=C(Nc1nnc(-c2ccco2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012857915 569404126 /nfs/dbraw/zinc/40/41/26/569404126.db2.gz LOBJWPHOIBNOFF-UHFFFAOYSA-N 0 0 420.472 2.071 50 0 HEAARN CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000013014651 569407343 /nfs/dbraw/zinc/40/73/43/569407343.db2.gz PRNZMJGDYRFDHT-QZTJIDSGSA-N 0 0 412.486 2.308 50 0 HEAARN COc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000013037905 569407765 /nfs/dbraw/zinc/40/77/65/569407765.db2.gz WEFFYOUSNOJXHB-UHFFFAOYSA-N 0 0 423.922 2.294 50 0 HEAARN COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)cc1OC ZINC000013063251 569408385 /nfs/dbraw/zinc/40/83/85/569408385.db2.gz OKHQKQXMPFYTMA-UHFFFAOYSA-N 0 0 406.504 2.363 50 0 HEAARN CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cscn3)CC2)cc1 ZINC000013354246 569411325 /nfs/dbraw/zinc/41/13/25/569411325.db2.gz VBNIMTVDAFMJGV-UHFFFAOYSA-N 0 0 407.517 2.063 50 0 HEAARN O=C(CS(=O)(=O)c1cn(Cc2cccc(F)c2)c2ccccc12)N1CCOCC1 ZINC000002461692 569413982 /nfs/dbraw/zinc/41/39/82/569413982.db2.gz XZXZPLQKCGZTOY-UHFFFAOYSA-N 0 0 416.474 2.461 50 0 HEAARN Cc1cccc(C)c1NC(=O)CNc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000007956159 569414129 /nfs/dbraw/zinc/41/41/29/569414129.db2.gz UEVCGXAKGYKFPG-UHFFFAOYSA-N 0 0 403.504 2.375 50 0 HEAARN CNC(=O)c1cc(O[C@@H]2CCCN(C(=O)[C@@H](C)Cc3c(C)noc3C)C2)ccn1 ZINC000328591821 569415110 /nfs/dbraw/zinc/41/51/10/569415110.db2.gz PCDSILHNUOOWKY-SUMWQHHRSA-N 0 0 400.479 2.295 50 0 HEAARN O=C([C@H](c1cccc(F)c1)N1CCOCC1)N1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000328591814 569415123 /nfs/dbraw/zinc/41/51/23/569415123.db2.gz OOXVMPSZCSEYKA-IHPCNDPISA-N 0 0 404.507 2.495 50 0 HEAARN Cn1c2ccc(S(=O)(=O)N3c4ccccc4NC(=O)C3(C)C)cc2n(C)c1=O ZINC000328593020 569415570 /nfs/dbraw/zinc/41/55/70/569415570.db2.gz JHUQHMFSZFQIRK-UHFFFAOYSA-N 0 0 400.460 2.453 50 0 HEAARN O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)[C@H]1Cc2ccccc2O1 ZINC000078716933 569419871 /nfs/dbraw/zinc/41/98/71/569419871.db2.gz VSNJHABPSHPHOZ-HXUWFJFHSA-N 0 0 400.500 2.207 50 0 HEAARN COc1cccc(OCc2nnc(SCC(=O)N[C@@H](C)c3ccco3)n2N)c1 ZINC000019353851 569420103 /nfs/dbraw/zinc/42/01/03/569420103.db2.gz KIRLDFHAPRHRNX-LBPRGKRZSA-N 0 0 403.464 2.142 50 0 HEAARN Cc1cc(C(=O)CN2CCC(c3nc(C)no3)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000078748158 569420225 /nfs/dbraw/zinc/42/02/25/569420225.db2.gz VQIXKMCPCYLYCJ-KRWDZBQOSA-N 0 0 420.535 2.218 50 0 HEAARN CCO[C@H](C)c1noc(CN2CCCN([C@H](C(N)=O)c3ccc(F)cc3)CC2)n1 ZINC000078950349 569422011 /nfs/dbraw/zinc/42/20/11/569422011.db2.gz CCMYASNLCXSHDR-KDOFPFPSSA-N 0 0 405.474 2.041 50 0 HEAARN C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cc(C(F)(F)F)cc3c1OCC(=O)N3)CS2 ZINC000079015584 569423893 /nfs/dbraw/zinc/42/38/93/569423893.db2.gz JCBVYEJHBYJZOM-BDJLRTHQSA-N 0 0 415.393 2.429 50 0 HEAARN Cn1c2ncn(CC(=O)N(Cc3ccccc3)[C@@H]3CCCC3(C)C)c2c(=O)n(C)c1=O ZINC000079022516 569424465 /nfs/dbraw/zinc/42/44/65/569424465.db2.gz LRBUOIJFOUNAKW-QGZVFWFLSA-N 0 0 423.517 2.041 50 0 HEAARN NC(=O)NC1CCN(C(=O)[C@@H](c2ccc(Br)cc2)N2CCCC2)CC1 ZINC000079097272 569427306 /nfs/dbraw/zinc/42/73/06/569427306.db2.gz GQWHJLWZTRAKKK-MRXNPFEDSA-N 0 0 409.328 2.245 50 0 HEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NCCCc1nc2ccccc2[nH]1 ZINC000079464991 569431215 /nfs/dbraw/zinc/43/12/15/569431215.db2.gz YMXVOXDRYORIEM-HNNXBMFYSA-N 0 0 415.519 2.098 50 0 HEAARN COCCn1ccc2c1cccc2C(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1 ZINC000079483899 569431965 /nfs/dbraw/zinc/43/19/65/569431965.db2.gz SECWUAMNTPGCHL-OAHLLOKOSA-N 0 0 416.503 2.405 50 0 HEAARN CC(C)n1cc(CCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc21 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ZINC000032899963 522254162 /nfs/dbraw/zinc/25/41/62/522254162.db2.gz NJIQTFGYRHRCIP-UHFFFAOYSA-N 0 0 408.501 2.312 50 0 HEAARN COc1cc(OC)cc([C@@H](NC(=O)CNC(=O)c2ccccc2C)c2nccn2C)c1 ZINC000032843505 522875728 /nfs/dbraw/zinc/87/57/28/522875728.db2.gz ZRMZFKUWSFOUIG-OAQYLSRUSA-N 0 0 422.485 2.381 50 0 HEAARN COc1cc(OC)cc([C@H](NC(=O)[C@H](C)NC(=O)c2ccccc2)c2nccn2C)c1 ZINC000032843500 522884169 /nfs/dbraw/zinc/88/41/69/522884169.db2.gz MZHZMVPDODEVMS-YWZLYKJASA-N 0 0 422.485 2.461 50 0 HEAARN CC[C@H](c1nnc(Sc2cc(C)nc(C)n2)n1CCN1CCOCC1)N(C)C ZINC000032769900 522981170 /nfs/dbraw/zinc/98/11/70/522981170.db2.gz NBJPKPPCBYACMT-MRXNPFEDSA-N 0 0 405.572 2.181 50 0 HEAARN CCc1sc(C(=O)Nc2cc(C(N)=O)ccc2CN2C(=O)CN(C)C2=O)cc1C ZINC000072313755 523075449 /nfs/dbraw/zinc/07/54/49/523075449.db2.gz JTMFSWKJYJJBTP-UHFFFAOYSA-N 0 0 414.487 2.364 50 0 HEAARN COc1ccc(-c2cc(COC(=O)c3cc(S(N)(=O)=O)ccc3OC)on2)cc1 ZINC000032853819 523109404 /nfs/dbraw/zinc/10/94/04/523109404.db2.gz RFWWHMMKYXOPOP-UHFFFAOYSA-N 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ZINC000032916134 523416106 /nfs/dbraw/zinc/41/61/06/523416106.db2.gz DODWSNTUUNTNNE-UHFFFAOYSA-N 0 0 418.519 2.161 50 0 HEAARN COc1ccc(C(=O)NC2CCC(O)CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000032958350 523683287 /nfs/dbraw/zinc/68/32/87/523683287.db2.gz IYSPZWQDORMXAD-OOHWJJMZSA-N 0 0 410.536 2.292 50 0 HEAARN COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1nc2ccccc2[nH]1 ZINC000012525391 523775182 /nfs/dbraw/zinc/77/51/82/523775182.db2.gz YIPYMGQAOPBCSI-UHFFFAOYSA-N 0 0 405.458 2.407 50 0 HEAARN CN(C(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)[C@@H]1CCCC[C@H]1O ZINC000072437171 523790749 /nfs/dbraw/zinc/79/07/49/523790749.db2.gz JLOGJVMHJISGLQ-RTBURBONSA-N 0 0 412.527 2.129 50 0 HEAARN C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000032961738 523925813 /nfs/dbraw/zinc/92/58/13/523925813.db2.gz PPGPBDRJAWUTLF-UHFFFAOYSA-N 0 0 411.430 2.216 50 0 HEAARN COc1ccc(CCNC(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4)C[C@@]34C=C[C@@H]2O4)cc1 ZINC000042712296 523966061 /nfs/dbraw/zinc/96/60/61/523966061.db2.gz GJVZWJXNHADXCC-CIEVZJJWSA-N 0 0 404.466 2.341 50 0 HEAARN CN(C)C(=O)[C@@H]1CN(C(=O)CCCn2c3ccccc3oc2=O)c2ccccc2O1 ZINC000032810594 524013920 /nfs/dbraw/zinc/01/39/20/524013920.db2.gz BOOUZZOKBIVOKF-IBGZPJMESA-N 0 0 409.442 2.257 50 0 HEAARN CN(C)C(=O)c1ccc(NC(=O)[C@@H]2CS[C@@H](Cc3ccc(F)cc3)C(=O)N2)cc1 ZINC000032754611 524024187 /nfs/dbraw/zinc/02/41/87/524024187.db2.gz KJXGOQRGIJZFKJ-ROUUACIJSA-N 0 0 415.490 2.309 50 0 HEAARN CN(C)C(=O)c1ccc(NC(=O)[C@H]2CS[C@H](Cc3ccc(F)cc3)C(=O)N2)cc1 ZINC000032754614 524025073 /nfs/dbraw/zinc/02/50/73/524025073.db2.gz KJXGOQRGIJZFKJ-QZTJIDSGSA-N 0 0 415.490 2.309 50 0 HEAARN Cc1cccc(-c2nnc(SCC(=O)NCc3cccs3)n2CC(N)=O)c1 ZINC000032741947 524125881 /nfs/dbraw/zinc/12/58/81/524125881.db2.gz GIUQGAWAZJTNPZ-UHFFFAOYSA-N 0 0 401.517 2.209 50 0 HEAARN COc1ccc(N([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000000876931 524371085 /nfs/dbraw/zinc/37/10/85/524371085.db2.gz HHWIRAMUBKDFIS-KRWDZBQOSA-N 0 0 417.531 2.199 50 0 HEAARN COc1ccc(N2C[C@@H](C(=O)NCCC(=O)N3CCc4ccccc4C3)CC2=O)cc1 ZINC000032073835 524442426 /nfs/dbraw/zinc/44/24/26/524442426.db2.gz AYUBRVYBZHEWMS-IBGZPJMESA-N 0 0 421.497 2.139 50 0 HEAARN C[C@H]1CN(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C[C@H](C)O1 ZINC000032895392 524657157 /nfs/dbraw/zinc/65/71/57/524657157.db2.gz LLNNEDOONQKNFL-KBPBESRZSA-N 0 0 407.458 2.181 50 0 HEAARN Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCOCC3)sc2c1=O ZINC000045970364 524746445 /nfs/dbraw/zinc/74/64/45/524746445.db2.gz UJMWZTMVFKPRMA-UHFFFAOYSA-N 0 0 419.894 2.290 50 0 HEAARN C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000032804312 524774564 /nfs/dbraw/zinc/77/45/64/524774564.db2.gz PYRSYCZGOQEPNB-KBXCAEBGSA-N 0 0 413.499 2.370 50 0 HEAARN Cc1cc(CSc2ncccc2C(=O)NCc2ccc(S(N)(=O)=O)s2)no1 ZINC000032740831 524818871 /nfs/dbraw/zinc/81/88/71/524818871.db2.gz AFLNWPQYCOKLKJ-UHFFFAOYSA-N 0 0 424.529 2.309 50 0 HEAARN COc1ccc(OC)c(NC(=O)Cn2c3ccccc3c(=O)n(CC(C)C)c2=O)c1 ZINC000040478574 524855978 /nfs/dbraw/zinc/85/59/78/524855978.db2.gz LCXDRXSWYJODRP-UHFFFAOYSA-N 0 0 411.458 2.475 50 0 HEAARN COc1ccc(OCCN(C)C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000032863000 524951458 /nfs/dbraw/zinc/95/14/58/524951458.db2.gz KPBVACKZYXMQJQ-CQSZACIVSA-N 0 0 407.492 2.124 50 0 HEAARN COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)NCc1ccc(F)c(C)c1 ZINC000032770297 525054709 /nfs/dbraw/zinc/05/47/09/525054709.db2.gz PTMFMDQHUSEZKS-UHFFFAOYSA-N 0 0 421.494 2.312 50 0 HEAARN Cc1ccc(NC(=O)Cn2cnc3nc(N4CCOCC4)sc3c2=O)cc1Cl ZINC000045970442 525105716 /nfs/dbraw/zinc/10/57/16/525105716.db2.gz NEEJBVQRQRTFQG-UHFFFAOYSA-N 0 0 419.894 2.290 50 0 HEAARN Cc1ccc(NC(=O)Cn2cnc3nc(N4CCSCC4)sc3c2=O)cc1 ZINC000045970669 525106236 /nfs/dbraw/zinc/10/62/36/525106236.db2.gz AHIRTTWBWONEIP-UHFFFAOYSA-N 0 0 401.517 2.353 50 0 HEAARN Cc1cc(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)n(-c2ccccc2)n1 ZINC000032945519 525149423 /nfs/dbraw/zinc/14/94/23/525149423.db2.gz LDZJTJPCQBHCKN-UHFFFAOYSA-N 0 0 417.425 2.073 50 0 HEAARN COc1ccc([C@@H](NC(=O)[C@@H]2CCCN(c3cnccn3)C2)c2nccn2C)cc1 ZINC000032777816 525197153 /nfs/dbraw/zinc/19/71/53/525197153.db2.gz JMCFZAFAILXYKC-YLJYHZDGSA-N 0 0 406.490 2.341 50 0 HEAARN Cc1cc(NC(=O)[C@H](C)SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)no1 ZINC000027409617 525228512 /nfs/dbraw/zinc/22/85/12/525228512.db2.gz ZJSVRKJQWALJPL-ZDUSSCGKSA-N 0 0 405.476 2.473 50 0 HEAARN C[C@@H](NC(=O)[C@H](C)OC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccccc1 ZINC000245264288 525283961 /nfs/dbraw/zinc/28/39/61/525283961.db2.gz CNFGEIPSNQUQDT-CYGHRXIMSA-N 0 0 400.475 2.361 50 0 HEAARN Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000032561943 525320752 /nfs/dbraw/zinc/32/07/52/525320752.db2.gz VBFVMUNUCWJPNS-QGZVFWFLSA-N 0 0 417.531 2.337 50 0 HEAARN CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3c(C)noc3C)CC2)c(F)c1 ZINC000011325897 534848181 /nfs/dbraw/zinc/84/81/81/534848181.db2.gz SODSILZUFYJORM-UHFFFAOYSA-N 0 0 403.410 2.139 50 0 HEAARN Cc1cc(OCC(=O)NCCCN2CCOCC2)c2c(c1)oc(=O)c1c2CCCC1 ZINC000020547755 525361783 /nfs/dbraw/zinc/36/17/83/525361783.db2.gz FBYFXRVJBBLDFA-UHFFFAOYSA-N 0 0 414.502 2.198 50 0 HEAARN COc1ccc([C@H](NC(=O)[C@H]2CCCN(c3cnccn3)C2)c2nccn2C)cc1 ZINC000032777821 525369920 /nfs/dbraw/zinc/36/99/20/525369920.db2.gz JMCFZAFAILXYKC-PXNSSMCTSA-N 0 0 406.490 2.341 50 0 HEAARN Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc2)cc1 ZINC000054003052 525490341 /nfs/dbraw/zinc/49/03/41/525490341.db2.gz BTZOBFGEFSRXJL-LJQANCHMSA-N 0 0 400.500 2.367 50 0 HEAARN C[C@@H]1Cc2cc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)ccc2N1S(C)(=O)=O ZINC000032739242 525517978 /nfs/dbraw/zinc/51/79/78/525517978.db2.gz CYBQHGVVFKPGRD-RHSMWYFYSA-N 0 0 416.499 2.309 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3nccn3C)C3CC3)C2)s1 ZINC000032931895 525532310 /nfs/dbraw/zinc/53/23/10/525532310.db2.gz CIRPJRJCWILELP-OAHLLOKOSA-N 0 0 422.576 2.382 50 0 HEAARN CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ccco4)nn3)CC2)cc1 ZINC000012443530 534872531 /nfs/dbraw/zinc/87/25/31/534872531.db2.gz TYZOUPQSJPMTHG-UHFFFAOYSA-N 0 0 412.471 2.450 50 0 HEAARN Cc1c(C)c(=O)oc2c(C)c(O[C@H](C)C(=O)NCCCN3CCOCC3)ccc12 ZINC000020547104 525671757 /nfs/dbraw/zinc/67/17/57/525671757.db2.gz XPKXZKJFIPTAMD-QGZVFWFLSA-N 0 0 402.491 2.324 50 0 HEAARN Cc1c(C)c(=O)oc2c(C)c(O[C@@H](C)C(=O)NCCCN3CCOCC3)ccc12 ZINC000020547106 525672786 /nfs/dbraw/zinc/67/27/86/525672786.db2.gz XPKXZKJFIPTAMD-KRWDZBQOSA-N 0 0 402.491 2.324 50 0 HEAARN Cc1ccc(-c2noc(COC(=O)c3ccc(CCNS(C)(=O)=O)cc3)n2)cc1 ZINC000032841074 525879582 /nfs/dbraw/zinc/87/95/82/525879582.db2.gz YZFRYWVEZQKCTA-UHFFFAOYSA-N 0 0 415.471 2.494 50 0 HEAARN C[C@H](OC(=O)c1ccc(-n2cncn2)cc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000032736236 525891566 /nfs/dbraw/zinc/89/15/66/525891566.db2.gz LSLJAZRLJFXUDF-ZDUSSCGKSA-N 0 0 414.443 2.067 50 0 HEAARN C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C1=O ZINC000032857891 525892292 /nfs/dbraw/zinc/89/22/92/525892292.db2.gz JNZNXWSSOMXQMV-FQEVSTJZSA-N 0 0 417.368 2.142 50 0 HEAARN Cc1c([C@H](C)NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)cnn1-c1ccc(C)cc1 ZINC000032827901 525909410 /nfs/dbraw/zinc/90/94/10/525909410.db2.gz VKKJMFFNPGPKDW-HNNXBMFYSA-N 0 0 417.469 2.370 50 0 HEAARN COc1cccc(N2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)c1 ZINC000032124542 526147803 /nfs/dbraw/zinc/14/78/03/526147803.db2.gz LWCHSGADYLPWCR-IBGZPJMESA-N 0 0 408.458 2.134 50 0 biogenic HEAARN Cc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1S(C)(=O)=O ZINC000044311954 526154663 /nfs/dbraw/zinc/15/46/63/526154663.db2.gz BDQSAWLRYPMCAX-UHFFFAOYSA-N 0 0 400.378 2.184 50 0 HEAARN C[C@@H]1C(=O)N(C[C@@H](O)COCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(F)cc1 ZINC000032750998 526200368 /nfs/dbraw/zinc/20/03/68/526200368.db2.gz UVSMLZHRBKWLDL-CXAGYDPISA-N 0 0 416.405 2.289 50 0 HEAARN O=C(CCCNS(=O)(=O)c1ccc2ccccc2c1)NCCC(=O)N1CCCC1 ZINC000032716766 526445192 /nfs/dbraw/zinc/44/51/92/526445192.db2.gz LUSILCNHHHGKHN-UHFFFAOYSA-N 0 0 417.531 2.027 50 0 HEAARN O=C([C@@H]1CCCO1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1 ZINC000020515056 526474168 /nfs/dbraw/zinc/47/41/68/526474168.db2.gz PYZHCQZXMQGOTD-PMACEKPBSA-N 0 0 401.507 2.149 50 0 HEAARN O=C(c1ccc(=O)[nH]c1)N1CC[C@]2(C1)CCCN(Cc1cccc(F)c1F)C2=O ZINC000072131811 526659559 /nfs/dbraw/zinc/65/95/59/526659559.db2.gz ICXJBVWWRFXTEN-NRFANRHFSA-N 0 0 401.413 2.308 50 0 HEAARN O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)Nc1ncc(Cl)cc1Cl ZINC000032810140 526706313 /nfs/dbraw/zinc/70/63/13/526706313.db2.gz KNAXOERWNJWSLS-UHFFFAOYSA-N 0 0 413.242 2.379 50 0 HEAARN O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)Nc1cccc(Br)c1 ZINC000032814361 526706832 /nfs/dbraw/zinc/70/68/32/526706832.db2.gz NCBZMMCOQADRNP-UHFFFAOYSA-N 0 0 422.260 2.440 50 0 HEAARN O=C(c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCC(O)CC1 ZINC000032732171 526710728 /nfs/dbraw/zinc/71/07/28/526710728.db2.gz XMMVPUQBNKZWHQ-UHFFFAOYSA-N 0 0 400.500 2.425 50 0 HEAARN O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NCc1ccc2c(c1)OCO2 ZINC000022805115 526777305 /nfs/dbraw/zinc/77/73/05/526777305.db2.gz RHQDHLCAXQSCAR-UHFFFAOYSA-N 0 0 424.526 2.459 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1cccc(F)c1 ZINC000036386281 526778965 /nfs/dbraw/zinc/77/89/65/526778965.db2.gz QZGJKUBVBZBNSQ-NTEUORMPSA-N 0 0 403.479 2.383 50 0 HEAARN O=C(c1ccco1)N1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000019794754 526829610 /nfs/dbraw/zinc/82/96/10/526829610.db2.gz NCGJKFBUCRGARG-UHFFFAOYSA-N 0 0 403.438 2.487 50 0 HEAARN O=C(CNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)NCCc1c[nH]c2ccccc12 ZINC000032104182 526845225 /nfs/dbraw/zinc/84/52/25/526845225.db2.gz HRQXJLLRPGWEBW-MRXNPFEDSA-N 0 0 422.460 2.135 50 0 HEAARN COC(CNC(=O)CN1C(=O)/C(=C\c2ccc(F)cc2)Oc2ccccc21)OC ZINC000004932627 536508308 /nfs/dbraw/zinc/50/83/08/536508308.db2.gz WAHSJFNDYGBURC-WOJGMQOQSA-N 0 0 400.406 2.327 50 0 HEAARN Cc1nc(NC(=O)c2cccc(NS(C)(=O)=O)c2)sc1C1N=NC(=S)N1C ZINC000024749438 526994349 /nfs/dbraw/zinc/99/43/49/526994349.db2.gz HKOQOZNAGMYECU-UHFFFAOYSA-N 0 0 424.533 2.160 50 0 HEAARN O=C(Nc1cc2c(cc1Cl)OCCO2)c1cccc(CN2C(=O)CNC2=O)c1 ZINC000032901456 527133004 /nfs/dbraw/zinc/13/30/04/527133004.db2.gz XACBOCPRJNOISW-UHFFFAOYSA-N 0 0 401.806 2.415 50 0 HEAARN Cc1nc2nc(SCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)cn2c(C)c1C ZINC000032935017 527201289 /nfs/dbraw/zinc/20/12/89/527201289.db2.gz LCOLBNTUARHYJV-INIZCTEOSA-N 0 0 424.592 2.418 50 0 HEAARN O=C(Cc1ccc(C(F)(F)F)cc1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000032868909 527218873 /nfs/dbraw/zinc/21/88/73/527218873.db2.gz NDAYDZCSZKYGJE-HZPDHXFCSA-N 0 0 405.438 2.443 50 0 HEAARN O=S(=O)(c1ccc(NCCc2ccc(OC(F)F)cc2)nc1)N1CCOCC1 ZINC000023805352 527278198 /nfs/dbraw/zinc/27/81/98/527278198.db2.gz QFDCLAVFUIVTNB-UHFFFAOYSA-N 0 0 413.446 2.359 50 0 HEAARN NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000032854961 527306203 /nfs/dbraw/zinc/30/62/03/527306203.db2.gz KRFBIOWKVIPSOZ-DNXKIMQPSA-N 0 0 414.483 2.482 50 0 HEAARN NS(=O)(=O)c1ccc(CCC(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1 ZINC000032754672 527308483 /nfs/dbraw/zinc/30/84/83/527308483.db2.gz RVSMBVNRXQLNKA-UHFFFAOYSA-N 0 0 410.499 2.459 50 0 HEAARN O=C(Cn1c(=O)oc2ccccc21)NC1CCN(c2ncnc3c2CCCC3)CC1 ZINC000225735760 527355033 /nfs/dbraw/zinc/35/50/33/527355033.db2.gz GBELPKYTTXFFSH-UHFFFAOYSA-N 0 0 407.474 2.049 50 0 HEAARN O=C(Cn1ccc2ccc(F)cc21)N1CCN(CC(=O)N2CCCCCC2)CC1 ZINC000031816810 527381409 /nfs/dbraw/zinc/38/14/09/527381409.db2.gz RUWDOKWWHKEHBE-UHFFFAOYSA-N 0 0 400.498 2.327 50 0 HEAARN O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)Nc1ccc(F)cc1 ZINC000040477985 527400726 /nfs/dbraw/zinc/40/07/26/527400726.db2.gz ULSZCZDLIFOABB-UHFFFAOYSA-N 0 0 412.812 2.468 50 0 HEAARN O=C(Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O)Nc1ccc(F)cc1 ZINC000040478075 527401112 /nfs/dbraw/zinc/40/11/12/527401112.db2.gz NKWUHOBFAQDFOM-UHFFFAOYSA-N 0 0 414.347 2.092 50 0 HEAARN O=C(Cn1cnc2nc(N3CCSCC3)sc2c1=O)Nc1ccc(F)cc1F ZINC000045970627 527406058 /nfs/dbraw/zinc/40/60/58/527406058.db2.gz WAWAPZSYPUAXNF-UHFFFAOYSA-N 0 0 423.470 2.323 50 0 HEAARN O=C(Cn1nc(-c2ccccc2)ccc1=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000040268694 527414123 /nfs/dbraw/zinc/41/41/23/527414123.db2.gz LFWPCWVBBAVDIG-LJQANCHMSA-N 0 0 423.494 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ZINC000006669731 536115895 /nfs/dbraw/zinc/11/58/95/536115895.db2.gz VJFNJPMGAKPKEI-UHFFFAOYSA-N 0 0 400.460 2.058 50 0 HEAARN COC(=O)C[C@@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccccc1 ZINC000012804935 536311835 /nfs/dbraw/zinc/31/18/35/536311835.db2.gz LUWFFWBHZLRVFA-GOSISDBHSA-N 0 0 416.499 2.433 50 0 HEAARN COC(=O)c1ccc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1 ZINC000004563383 536744863 /nfs/dbraw/zinc/74/48/63/536744863.db2.gz UGHLNWANEIRIPS-UHFFFAOYSA-N 0 0 409.398 2.138 50 0 HEAARN COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2CC(=O)N2CCCC2)cc1 ZINC000007191838 536781161 /nfs/dbraw/zinc/78/11/61/536781161.db2.gz RNBXEJRCUGMFEF-FQEVSTJZSA-N 0 0 422.485 2.474 50 0 HEAARN COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 ZINC000000622188 557019368 /nfs/dbraw/zinc/01/93/68/557019368.db2.gz PWSKTNRQIGBRHY-SFHVURJKSA-N 0 0 404.488 2.186 50 0 HEAARN O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NC[C@@H]1CCCO1 ZINC000000666088 557045614 /nfs/dbraw/zinc/04/56/14/557045614.db2.gz 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HEAARN O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc(I)cc1 ZINC000002835399 557398840 /nfs/dbraw/zinc/39/88/40/557398840.db2.gz MGQRIMJMDOKBIV-UHFFFAOYSA-N 0 0 416.240 2.208 50 0 HEAARN CCCCC(=O)Nc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000002851531 557404925 /nfs/dbraw/zinc/40/49/25/557404925.db2.gz BKFZHKZGVYUUTD-UHFFFAOYSA-N 0 0 403.504 2.435 50 0 HEAARN Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000002886735 557422379 /nfs/dbraw/zinc/42/23/79/557422379.db2.gz CEOXXDBWDDBFOO-MRXNPFEDSA-N 0 0 404.488 2.422 50 0 HEAARN COc1ccc(S(=O)(=O)Oc2ccc(C(=S)N3CCOCC3)cc2OC)cc1 ZINC000002987768 557437086 /nfs/dbraw/zinc/43/70/86/557437086.db2.gz YYMOXOXBCBYWJV-UHFFFAOYSA-N 0 0 423.512 2.479 50 0 HEAARN CCc1cccc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 ZINC000034857680 557477921 /nfs/dbraw/zinc/47/79/21/557477921.db2.gz QDHSMUFPLSMAFP-UHFFFAOYSA-N 0 0 401.532 2.335 50 0 HEAARN COc1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)ccc1OCC(=O)N1CCOCC1 ZINC000034867714 557478605 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O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(C(=O)c2ccco2)CC1 ZINC000020938167 558424599 /nfs/dbraw/zinc/42/45/99/558424599.db2.gz UUVMXFOKIWBPDR-UHFFFAOYSA-N 0 0 403.523 2.283 50 0 HEAARN Cc1nc2ccccc2n1CCNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000010737203 558433318 /nfs/dbraw/zinc/43/33/18/558433318.db2.gz HJNYKXVBFCICAM-UHFFFAOYSA-N 0 0 420.922 2.435 50 0 HEAARN CC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)CC1 ZINC000010736262 558433432 /nfs/dbraw/zinc/43/34/32/558433432.db2.gz CRGILOSTHDNNNW-UHFFFAOYSA-N 0 0 419.478 2.367 50 0 HEAARN O=C(NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000021329569 558435797 /nfs/dbraw/zinc/43/57/97/558435797.db2.gz PHBBDRWVVLWYHD-HNNXBMFYSA-N 0 0 420.453 2.401 50 0 HEAARN O=c1[nH]c(CN(Cc2nnnn2-c2ccccc2)C[C@@H]2CCCO2)nc2ccccc21 ZINC000021332644 558436066 /nfs/dbraw/zinc/43/60/66/558436066.db2.gz QOOWRMNJULEADV-KRWDZBQOSA-N 0 0 417.473 2.080 50 0 HEAARN COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C(=O)[C@H]3CCCO3)CC2)c1 ZINC000012593508 558436540 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O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCN(c2nc3ccccc3o2)CC1 ZINC000010823670 558464941 /nfs/dbraw/zinc/46/49/41/558464941.db2.gz HSSAZMJCZPPVHF-UHFFFAOYSA-N 0 0 411.462 2.330 50 0 HEAARN C[C@@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)N(C)C1CCCCC1 ZINC000012791785 558466000 /nfs/dbraw/zinc/46/60/00/558466000.db2.gz PUHDYFZZOXEJDQ-CYBMUJFWSA-N 0 0 402.538 2.139 50 0 HEAARN Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 ZINC000012797119 558469793 /nfs/dbraw/zinc/46/97/93/558469793.db2.gz OJVROWJDICYLBK-UHFFFAOYSA-N 0 0 401.488 2.028 50 0 HEAARN CCOc1ccc(N2C[C@@H](NC(=O)NC[C@@H]3COc4ccccc4O3)CC2=O)cc1 ZINC000004373739 558474581 /nfs/dbraw/zinc/47/45/81/558474581.db2.gz UVSFPHLMROOPHM-MAUKXSAKSA-N 0 0 411.458 2.330 50 0 HEAARN COc1ccc(N2C[C@@H](NC(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1OC ZINC000004374604 558475267 /nfs/dbraw/zinc/47/52/67/558475267.db2.gz OLAHRWOJDOHMSM-AWEZNQCLSA-N 0 0 413.430 2.037 50 0 HEAARN Cc1ccc(-n2nnnc2CNC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1C ZINC000004376022 558476535 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ZINC000022789513 558511844 /nfs/dbraw/zinc/51/18/44/558511844.db2.gz OPHCZPNSUGNSDI-UHFFFAOYSA-N 0 0 405.502 2.296 50 0 HEAARN CCCN(C(=O)COc1ccc2c(C)cc(=O)oc2c1C)[C@@H]1CCS(=O)(=O)C1 ZINC000013098955 558514108 /nfs/dbraw/zinc/51/41/08/558514108.db2.gz XNWSYKSVTBFFBE-OAHLLOKOSA-N 0 0 407.488 2.214 50 0 HEAARN O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CCS(=O)(=O)Oc1ccccc1 ZINC000022869343 558518165 /nfs/dbraw/zinc/51/81/65/558518165.db2.gz MGPOSTJXXIDYMR-UHFFFAOYSA-N 0 0 414.418 2.130 50 0 HEAARN C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NC[C@H](c1ccco1)N(C)C)C2=O ZINC000013133706 558520503 /nfs/dbraw/zinc/52/05/03/558520503.db2.gz NNRSXFOCZRKHNK-VTJXTGGHSA-N 0 0 404.511 2.135 50 0 HEAARN C[C@@H](NC(=O)[C@@H](C)N1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 ZINC000022930360 558523992 /nfs/dbraw/zinc/52/39/92/558523992.db2.gz XTVRHICJEBUYKV-QZTJIDSGSA-N 0 0 404.530 2.022 50 0 HEAARN C[C@H](C(=O)Nc1cccc(Br)c1)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000022934918 558526102 /nfs/dbraw/zinc/52/61/02/558526102.db2.gz 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ZINC000101747188 560800167 /nfs/dbraw/zinc/80/01/67/560800167.db2.gz PLJZWATXCVXXSE-UHFFFAOYSA-N 0 0 416.485 2.415 50 0 HEAARN C[C@@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000102141828 560808128 /nfs/dbraw/zinc/80/81/28/560808128.db2.gz KHPONAHKIUXRND-YNEHKIRRSA-N 0 0 422.384 2.109 50 0 HEAARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000102137871 560808149 /nfs/dbraw/zinc/80/81/49/560808149.db2.gz QHVXVRKOPYWVRA-OKILXGFUSA-N 0 0 419.428 2.093 50 0 HEAARN NC(=O)N[C@H](CC(=O)NC1CCN(C(=O)c2ccccc2F)CC1)c1cccs1 ZINC000046694520 560813391 /nfs/dbraw/zinc/81/33/91/560813391.db2.gz YRKNMDNJPGUIAP-MRXNPFEDSA-N 0 0 418.494 2.408 50 0 HEAARN Cc1ccc(C2=NN(C(=O)CN(C)[C@H]3CCS(=O)(=O)C3)[C@@H](c3ccco3)C2)cc1 ZINC000103296118 560840810 /nfs/dbraw/zinc/84/08/10/560840810.db2.gz OIBWJJONRQIOTC-PKOBYXMFSA-N 0 0 415.515 2.385 50 0 HEAARN CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)C1 ZINC000103712901 560844098 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O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)NCc1ccc(F)cc1F ZINC000051316930 560856923 /nfs/dbraw/zinc/85/69/23/560856923.db2.gz MSVAFXFKWLWCQV-UHFFFAOYSA-N 0 0 413.359 2.292 50 0 HEAARN COc1ccccc1CNC(=O)Cn1ncn2nc(-c3cc(C)ccc3C)cc2c1=O ZINC000051317092 560857747 /nfs/dbraw/zinc/85/77/47/560857747.db2.gz CMQLIIVZHWTUJO-UHFFFAOYSA-N 0 0 417.469 2.500 50 0 HEAARN CN(CC(=O)NCc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Cl)s1 ZINC000036622436 560882626 /nfs/dbraw/zinc/88/26/26/560882626.db2.gz DSVOWNNVAJZOGU-UHFFFAOYSA-N 0 0 416.908 2.110 50 0 HEAARN COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc(C)ccc4N(C)C3)C2=O)cc1 ZINC000005750749 560883512 /nfs/dbraw/zinc/88/35/12/560883512.db2.gz DPCPYMLDTQVWIE-HSZRJFAPSA-N 0 0 407.470 2.303 50 0 biogenic HEAARN Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)no1 ZINC000047287969 560885668 /nfs/dbraw/zinc/88/56/68/560885668.db2.gz RAPAGQRQJCEFGK-RKCFAAOBSA-N 0 0 418.453 2.110 50 0 HEAARN COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1 ZINC000012042978 560887760 /nfs/dbraw/zinc/88/77/60/560887760.db2.gz JRVXXTJAZVDFET-UHFFFAOYSA-N 0 0 403.460 2.302 50 0 HEAARN COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)c2ccc(S(C)(=O)=O)cc2)c1 ZINC000012094788 560888907 /nfs/dbraw/zinc/88/89/07/560888907.db2.gz ZWWAGAYRPZOMHO-LBPRGKRZSA-N 0 0 407.444 2.291 50 0 HEAARN CC(C)[C@@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)NC(N)=O ZINC000012215861 560892520 /nfs/dbraw/zinc/89/25/20/560892520.db2.gz FIGCQGFMMYMVHU-CQSZACIVSA-N 0 0 406.512 2.221 50 0 HEAARN C[C@H](C(=O)NC[C@@H](C)c1ccccc1)N1CCN([C@H](C)C(=O)N2CCCCC2)CC1 ZINC000107076155 560895213 /nfs/dbraw/zinc/89/52/13/560895213.db2.gz ZSKWHBOVMFKLSU-NJDAHSKKSA-N 0 0 414.594 2.313 50 0 HEAARN COC(=O)c1ccc(NC(=O)Cn2nc(C)c3cnn(-c4ccccc4)c3c2=O)cc1 ZINC000012227953 560895488 /nfs/dbraw/zinc/89/54/88/560895488.db2.gz QUENNGQXIKTOQZ-UHFFFAOYSA-N 0 0 417.425 2.316 50 0 HEAARN O=C(Nc1ccc2c(c1)OCCO2)c1cc(C2CC2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000012229856 560896127 /nfs/dbraw/zinc/89/61/27/560896127.db2.gz BWFLQIDGIRLRTB-CQSZACIVSA-N 0 0 403.460 2.144 50 0 HEAARN COc1cc(NC(=O)Cn2nc3ccc(SC(C)(C)C)nn3c2=O)cc(OC)c1 ZINC000045970875 568422960 /nfs/dbraw/zinc/42/29/60/568422960.db2.gz VCIYFXBTPGHRMQ-UHFFFAOYSA-N 0 0 417.491 2.438 50 0 HEAARN COc1ccc(NC(=O)Cn2nc3ccc(SC(C)(C)C)nn3c2=O)c(OC)c1 ZINC000045970893 568422963 /nfs/dbraw/zinc/42/29/63/568422963.db2.gz WBTXLIBDTWVIEF-UHFFFAOYSA-N 0 0 417.491 2.438 50 0 HEAARN CSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046073748 568426605 /nfs/dbraw/zinc/42/66/05/568426605.db2.gz WUYBGAMZZGIIEU-SECBINFHSA-N 0 0 409.265 2.319 50 0 HEAARN CCCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(OC)cc1OC)CC(=O)N2 ZINC000046074159 568426761 /nfs/dbraw/zinc/42/67/61/568426761.db2.gz AZPOVGOBFYBUDJ-LLVKDONJSA-N 0 0 418.475 2.354 50 0 HEAARN CC[C@](C)(c1nnnn1-c1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1 ZINC000046078139 568427478 /nfs/dbraw/zinc/42/74/78/568427478.db2.gz ZHDKJZLSJKENMC-OAQYLSRUSA-N 0 0 410.478 2.347 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)CCNC(=O)c2cc3cc(Cl)ccc3o2)C[C@@H](C)O1 ZINC000048248576 568433372 /nfs/dbraw/zinc/43/33/72/568433372.db2.gz UYPOSDDWHMWTFY-VXGBXAGGSA-N 0 0 400.884 2.255 50 0 HEAARN Cn1c(=O)c2ccc(C(=O)Nc3cccc(COCc4ccco4)c3)nc2n(C)c1=O ZINC000048231101 568433486 /nfs/dbraw/zinc/43/34/86/568433486.db2.gz CLAIHLHAQBLTBX-UHFFFAOYSA-N 0 0 420.425 2.194 50 0 HEAARN O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1ccc(OCc2cccnc2)cc1 ZINC000048265442 568433902 /nfs/dbraw/zinc/43/39/02/568433902.db2.gz NQEPAPFZRVVXRV-RBBKRZOGSA-N 0 0 411.502 2.128 50 0 HEAARN O=C(NCc1cccnc1OC1CCCC1)Nc1ccc(N2CCNC(=O)C2)nc1 ZINC000048250854 568434134 /nfs/dbraw/zinc/43/41/34/568434134.db2.gz CLJAUZGTYNJPMQ-UHFFFAOYSA-N 0 0 410.478 2.056 50 0 HEAARN COc1ccc(C(=O)N2CCN(C(=O)[C@H](C(C)C)N3C[C@@H](C)O[C@H](C)C3)CC2)cc1 ZINC000048274480 568435352 /nfs/dbraw/zinc/43/53/52/568435352.db2.gz KTRQWERWMXIXCI-OPYAIIAOSA-N 0 0 417.550 2.113 50 0 HEAARN C[C@H]1CCCN(S(=O)(=O)NCc2ccnc(OCc3ccc4c(c3)OCO4)c2)C1 ZINC000048275098 568435532 /nfs/dbraw/zinc/43/55/32/568435532.db2.gz SALIEOQMMSIUBR-HNNXBMFYSA-N 0 0 419.503 2.456 50 0 HEAARN COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)[C@H]1Oc2ccccc2O[C@@H]1C ZINC000048325593 568438634 /nfs/dbraw/zinc/43/86/34/568438634.db2.gz SLFZZYIYSVKAAT-VLIAUNLRSA-N 0 0 412.442 2.477 50 0 HEAARN O=C(NCCS(=O)(=O)N1CCc2ccccc21)Nc1cccc(-n2cccn2)c1 ZINC000048339894 568440149 /nfs/dbraw/zinc/44/01/49/568440149.db2.gz LCKHAWYVEGKPPG-UHFFFAOYSA-N 0 0 411.487 2.386 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(-c2csc(NC(=O)/C=C/c3cnn(C)c3)n2)cc1 ZINC000048355108 568441369 /nfs/dbraw/zinc/44/13/69/568441369.db2.gz WCPCWUDSVLYIJU-RUDMXATFSA-N 0 0 417.516 2.446 50 0 HEAARN Cc1oc(C(=O)NCCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1 ZINC000048362630 568441600 /nfs/dbraw/zinc/44/16/00/568441600.db2.gz OHJZAXQMVVMGEO-UHFFFAOYSA-N 0 0 406.460 2.074 50 0 HEAARN COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)NCc2cccc(Cn3cncn3)c2)cc1 ZINC000048367567 568441993 /nfs/dbraw/zinc/44/19/93/568441993.db2.gz VMZLWZAUJCPKAF-YRYLYKBFSA-N 0 0 419.485 2.169 50 0 HEAARN Cc1cccc(CNS(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)c1 ZINC000085808997 568442448 /nfs/dbraw/zinc/44/24/48/568442448.db2.gz AJVDGOMRDPMRQL-UHFFFAOYSA-N 0 0 415.475 2.088 50 0 HEAARN O=C(Cn1cc(OCc2ccccc2)c(=O)cc1CO)Nc1ccc2c(c1)OCO2 ZINC000012230859 568443026 /nfs/dbraw/zinc/44/30/26/568443026.db2.gz GZZROEBPKHRCIU-UHFFFAOYSA-N 0 0 408.410 2.287 50 0 HEAARN O=c1n2cccc(S(=O)(=O)N3CCCCCC3)c2nn1Cc1cc(F)cc(F)c1 ZINC000049006297 568444687 /nfs/dbraw/zinc/44/46/87/568444687.db2.gz PREMHTGKOHBXKJ-UHFFFAOYSA-N 0 0 422.457 2.387 50 0 HEAARN COc1cccc(NC(=O)Cn2nc3c(Oc4cccc(OC)c4)nccn3c2=O)c1 ZINC000049008387 568445215 /nfs/dbraw/zinc/44/52/15/568445215.db2.gz ATNYOSKIKRCGJB-UHFFFAOYSA-N 0 0 421.413 2.339 50 0 HEAARN Cc1nc(C)c(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)s1 ZINC000049030775 568445813 /nfs/dbraw/zinc/44/58/13/568445813.db2.gz ZZVUWADQJIIQJW-UHFFFAOYSA-N 0 0 409.471 2.484 50 0 HEAARN COc1ccc(CNC(=O)Cn2cnc3c(-c4ccncc4)nsc3c2=O)cc1 ZINC000049401723 568447886 /nfs/dbraw/zinc/44/78/86/568447886.db2.gz OIAPHVIVGBQBKP-UHFFFAOYSA-N 0 0 407.455 2.240 50 0 HEAARN Cc1ccc(CNC(=O)CN2C3=C(C(=O)OC3)[C@H](c3ccc(C)cc3)NC2=O)cc1 ZINC000049403092 568448236 /nfs/dbraw/zinc/44/82/36/568448236.db2.gz VKWIKQAZGPOWDT-NRFANRHFSA-N 0 0 405.454 2.497 50 0 HEAARN COc1cc(NC(=O)Cn2c(C)nc(-c3ccccn3)cc2=O)cc(OC)c1OC ZINC000049404764 568448463 /nfs/dbraw/zinc/44/84/63/568448463.db2.gz SZJHMNUESVUXRZ-UHFFFAOYSA-N 0 0 410.430 2.278 50 0 HEAARN O=c1n2cc(S(=O)(=O)N3CCCCC3)ccc2nn1Cc1cccc(Cl)c1 ZINC000049407908 568449270 /nfs/dbraw/zinc/44/92/70/568449270.db2.gz ICRQUEXHLIVJTQ-UHFFFAOYSA-N 0 0 406.895 2.372 50 0 HEAARN CC1CCN(S(=O)(=O)c2ccc3nn(Cc4ccc(F)cc4)c(=O)n3c2)CC1 ZINC000049407987 568449294 /nfs/dbraw/zinc/44/92/94/568449294.db2.gz DQOQMOBKXOMZSD-UHFFFAOYSA-N 0 0 404.467 2.104 50 0 HEAARN Cc1cccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCCCC3)c2=O)c1 ZINC000049409202 568449540 /nfs/dbraw/zinc/44/95/40/568449540.db2.gz BKUSPXHHYXICMV-UHFFFAOYSA-N 0 0 403.504 2.360 50 0 HEAARN Cc1ccc(CNC(=O)Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)cc1 ZINC000049410534 568449902 /nfs/dbraw/zinc/44/99/02/568449902.db2.gz NKCOVZPNINNCNQ-UHFFFAOYSA-N 0 0 417.531 2.038 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc([C@@H]4CCCO4)s3)n2)cc1 ZINC000049550677 568451972 /nfs/dbraw/zinc/45/19/72/568451972.db2.gz JTRFVCGCLLFPAU-HNNXBMFYSA-N 0 0 413.459 2.261 50 0 HEAARN CCc1cc(CC)n(-c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C)n1 ZINC000012232128 568454004 /nfs/dbraw/zinc/45/40/04/568454004.db2.gz ONLAZNXVYXLDPT-UHFFFAOYSA-N 0 0 420.517 2.377 50 0 HEAARN CCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2Cc2ccccc2F)n(C)c1=O ZINC000012232057 568454082 /nfs/dbraw/zinc/45/40/82/568454082.db2.gz UPFBJUBDRAOPIX-UHFFFAOYSA-N 0 0 410.453 2.215 50 0 HEAARN COCCN(Cc1ccc(OS(=O)(=O)c2ccc(OC)cc2)cc1)C(=O)COC ZINC000006766162 568459072 /nfs/dbraw/zinc/45/90/72/568459072.db2.gz NTOFENRCWROMKO-UHFFFAOYSA-N 0 0 423.487 2.084 50 0 HEAARN CCc1ccc([C@H](C)NC(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)cc1 ZINC000024719394 568459887 /nfs/dbraw/zinc/45/98/87/568459887.db2.gz OQSRPPNJEHDPJR-INIZCTEOSA-N 0 0 419.547 2.319 50 0 HEAARN Cc1cc(=O)n2nc(C(F)(F)F)nc2n1C[C@@H](O)COc1ccc(Cl)cc1 ZINC000024843898 568470978 /nfs/dbraw/zinc/47/09/78/568470978.db2.gz YIOOUVZMGGGEEM-LLVKDONJSA-N 0 0 402.760 2.312 50 0 HEAARN COCC(=O)NC1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCC1 ZINC000000792653 568480455 /nfs/dbraw/zinc/48/04/55/568480455.db2.gz OBAXILFVZPBZCC-UHFFFAOYSA-N 0 0 422.873 2.107 50 0 HEAARN C[C@]12CCC(=O)N1[C@H](C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2 ZINC000007768630 568484450 /nfs/dbraw/zinc/48/44/50/568484450.db2.gz ZEEUOZDNIHTQQB-LPHOPBHVSA-N 0 0 423.560 2.254 50 0 HEAARN CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccccc2)NC(=O)N[C@H]1C ZINC000022357322 568484942 /nfs/dbraw/zinc/48/49/42/568484942.db2.gz UGVZAFJZDCQMIF-LBPRGKRZSA-N 0 0 424.486 2.426 50 0 HEAARN CCn1nc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2ccccc2c1=O ZINC000008131905 568491263 /nfs/dbraw/zinc/49/12/63/568491263.db2.gz YXGXZFALHSGXDL-UHFFFAOYSA-N 0 0 414.487 2.227 50 0 HEAARN Cn1nc2c(c1NC(=O)CCC(=O)N1CCN(c3ccc(F)cc3)CC1)CSC2 ZINC000604419574 568493178 /nfs/dbraw/zinc/49/31/78/568493178.db2.gz LTBKAIUVLJWDQH-UHFFFAOYSA-N 0 0 417.510 2.374 50 0 HEAARN O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc2cccnc21 ZINC000008279967 568496290 /nfs/dbraw/zinc/49/62/90/568496290.db2.gz ASBOTGSKVLVYLE-UHFFFAOYSA-N 0 0 411.483 2.186 50 0 HEAARN Cc1cc(C)n(C[C@@H](O)COc2ccc(OC[C@H](O)Cn3nc(C)cc3C)cc2)n1 ZINC000000823422 568498837 /nfs/dbraw/zinc/49/88/37/568498837.db2.gz YMCJBCBSZLKAPL-WOJBJXKFSA-N 0 0 414.506 2.193 50 0 HEAARN COc1cc(C)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000022740302 568500097 /nfs/dbraw/zinc/50/00/97/568500097.db2.gz WPAAXXVGECUAID-UHFFFAOYSA-N 0 0 420.487 2.042 50 0 HEAARN CSCC[C@H](NS(=O)(=O)c1cc(C)cc(C)c1)C(=O)NCc1cscn1 ZINC000033139007 568511351 /nfs/dbraw/zinc/51/13/51/568511351.db2.gz SPGSPGPNLIWOAA-INIZCTEOSA-N 0 0 413.590 2.476 50 0 HEAARN O=C(Cn1nc(N2CCCC2)c2ccccc2c1=O)Nc1ccc2c(c1)OCCO2 ZINC000033174874 568511732 /nfs/dbraw/zinc/51/17/32/568511732.db2.gz PQJHANSHXGWGDT-UHFFFAOYSA-N 0 0 406.442 2.407 50 0 HEAARN C[C@@H]1CN(C[C@H]2CCCN2S(=O)(=O)c2ccccc2Cn2ccnc2)C[C@H](C)O1 ZINC000222183669 568514327 /nfs/dbraw/zinc/51/43/27/568514327.db2.gz DFENLKDBZHQQMH-WSTZPKSXSA-N 0 0 418.563 2.194 50 0 HEAARN CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1 ZINC000000838148 568515547 /nfs/dbraw/zinc/51/55/47/568515547.db2.gz QHJLURSCMMGJQU-UHFFFAOYSA-N 0 0 401.898 2.372 50 0 biogenic HEAARN COc1ccc(CCN2C(=O)N[C@H](CC(=O)Nc3cccc(NC(C)=O)c3)C2=O)cc1 ZINC000223219360 568541396 /nfs/dbraw/zinc/54/13/96/568541396.db2.gz JRKRTJFOGDYOQY-LJQANCHMSA-N 0 0 424.457 2.145 50 0 HEAARN Cn1ccnc1C(=O)c1cccc(NC(=O)[C@@H](Cc2ccccc2)n2cnnn2)c1 ZINC000223230555 568541864 /nfs/dbraw/zinc/54/18/64/568541864.db2.gz ITSLQVUKBIAUNW-GOSISDBHSA-N 0 0 401.430 2.060 50 0 HEAARN Cc1nn(C)cc1[C@@H]1CC(c2cccc(O)c2)=NN1c1ccc(S(N)(=O)=O)cc1 ZINC000095101210 568596140 /nfs/dbraw/zinc/59/61/40/568596140.db2.gz DFQDLBXHNVIEHB-FQEVSTJZSA-N 0 0 411.487 2.437 50 0 HEAARN CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C ZINC000020486963 568613485 /nfs/dbraw/zinc/61/34/85/568613485.db2.gz JQYTVLARHVNXKO-UHFFFAOYSA-N 0 0 407.536 2.010 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)C2CCC(C(=O)OC)CC2)c1 ZINC000095453090 568615640 /nfs/dbraw/zinc/61/56/40/568615640.db2.gz QIVJUUJRIRSHLL-UHFFFAOYSA-N 0 0 412.508 2.341 50 0 HEAARN C[C@@H]1CN(C(=O)Cc2csc(N3CCNC3=O)n2)[C@@H](C)CN1C(=O)OC(C)(C)C ZINC000095458827 568619244 /nfs/dbraw/zinc/61/92/44/568619244.db2.gz YEUIDQFPDHUOEL-QWHCGFSZSA-N 0 0 423.539 2.072 50 0 HEAARN CC(C)N1C[C@H](C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)CC1=O ZINC000040122052 568620925 /nfs/dbraw/zinc/62/09/25/568620925.db2.gz CKSZEDCWZARINX-OAHLLOKOSA-N 0 0 411.424 2.247 50 0 HEAARN O=C(OCCn1cc(Br)ccc1=O)c1cccc(C(=O)N2CCCC2)n1 ZINC000095463479 568621867 /nfs/dbraw/zinc/62/18/67/568621867.db2.gz UBZAUYOSDJELEQ-UHFFFAOYSA-N 0 0 420.263 2.099 50 0 HEAARN C[C@H]1CN(C(=O)COc2ccccc2Cc2ccccc2)CCN1S(C)(=O)=O ZINC000095463735 568622167 /nfs/dbraw/zinc/62/21/67/568622167.db2.gz AUQIBCCHAMVKON-KRWDZBQOSA-N 0 0 402.516 2.149 50 0 HEAARN CN(C)[C@@H](CNS(=O)(=O)c1ccccc1Cn1cncn1)c1cccc(F)c1 ZINC000095465334 568623444 /nfs/dbraw/zinc/62/34/44/568623444.db2.gz AVBZELPSPPTXMI-SFHVURJKSA-N 0 0 403.483 2.047 50 0 HEAARN COc1ccc(CCc2nnc(NC(=O)[C@H]3CC(=O)N(CC(C)C)C3)[nH]2)cc1OC ZINC000095473602 568628865 /nfs/dbraw/zinc/62/88/65/568628865.db2.gz DZIWECAVNKASDC-HNNXBMFYSA-N 0 0 415.494 2.050 50 0 HEAARN O=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 ZINC000095474820 568629633 /nfs/dbraw/zinc/62/96/33/568629633.db2.gz IRQDGPLJAZJOMO-KRWDZBQOSA-N 0 0 411.897 2.244 50 0 HEAARN Cc1nc2ccc(F)cc2c(=O)n1CC(=O)Nc1cccc(C(=O)c2nccn2C)c1 ZINC000095475427 568629756 /nfs/dbraw/zinc/62/97/56/568629756.db2.gz OLRGZHJOVDOICL-UHFFFAOYSA-N 0 0 419.416 2.447 50 0 HEAARN O=C(Cn1nc2c(cc1=O)CCCCC2)NCCCCCc1nnc2ccccn21 ZINC000095476294 568630153 /nfs/dbraw/zinc/63/01/53/568630153.db2.gz VDVONKLNLLQYNF-UHFFFAOYSA-N 0 0 408.506 2.084 50 0 HEAARN COc1ccc(CCc2nnc(NC(=O)Cn3nc4c(cc3=O)CCCCC4)[nH]2)cc1 ZINC000095477252 568630965 /nfs/dbraw/zinc/63/09/65/568630965.db2.gz RLWQVZXKXBPUBD-UHFFFAOYSA-N 0 0 422.489 2.063 50 0 HEAARN CC(C)n1cnc2ccc(NC(=O)CCn3nnc4ccccc4c3=O)cc2c1=O ZINC000095480382 568633231 /nfs/dbraw/zinc/63/32/31/568633231.db2.gz POYKUBQYUYJMGY-UHFFFAOYSA-N 0 0 404.430 2.111 50 0 HEAARN O=C(NC1CC1)[C@H]1CCCN1S(=O)(=O)c1cccc2cncc(Br)c21 ZINC000225392575 568633708 /nfs/dbraw/zinc/63/37/08/568633708.db2.gz IAWPJFWBJDPCCN-CQSZACIVSA-N 0 0 424.320 2.429 50 0 HEAARN CCC(=O)Nc1cccc(C(=O)N2CCNC(=O)[C@H]2Cc2nc3ccccc3o2)c1 ZINC000225398913 568634095 /nfs/dbraw/zinc/63/40/95/568634095.db2.gz JZSIGOHTPLKXGJ-QGZVFWFLSA-N 0 0 406.442 2.360 50 0 HEAARN O=C(CS(=O)(=O)C1CCCC1)NC[C@H](CO)Cc1cccc(Br)c1 ZINC000225445136 568638563 /nfs/dbraw/zinc/63/85/63/568638563.db2.gz KCIKGGPRSKYCKS-CQSZACIVSA-N 0 0 418.353 2.074 50 0 HEAARN CCOCCCNC(=O)c1ccc2c(c1)[n-]c(=S)n(CC[NH+](CC)CC)c2=O ZINC000020643786 568638852 /nfs/dbraw/zinc/63/88/52/568638852.db2.gz DPZCBCVEJWCHIK-UHFFFAOYSA-N 0 0 406.552 2.183 50 0 HEAARN CN1C(=O)N(c2ccc(S(N)(=O)=O)cc2)C(=O)[C@@H]1c1cccc(Br)c1 ZINC000225452573 568639182 /nfs/dbraw/zinc/63/91/82/568639182.db2.gz CYWFDPONFQWXNO-AWEZNQCLSA-N 0 0 424.276 2.236 50 0 HEAARN COc1c(O)cccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(C)=O ZINC000225495375 568643311 /nfs/dbraw/zinc/64/33/11/568643311.db2.gz UQIMPUFGAZZVGF-QGZVFWFLSA-N 0 0 403.460 2.470 50 0 HEAARN COc1c(O)cccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(C)=O ZINC000225495342 568643376 /nfs/dbraw/zinc/64/33/76/568643376.db2.gz UQIMPUFGAZZVGF-KRWDZBQOSA-N 0 0 403.460 2.470 50 0 HEAARN O=C(NCc1ccccc1F)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000020901440 568650068 /nfs/dbraw/zinc/65/00/68/568650068.db2.gz ZBBCIRGGFXUPDS-AWEZNQCLSA-N 0 0 403.483 2.337 50 0 HEAARN Cc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCCC2)cc1C ZINC000020927886 568651500 /nfs/dbraw/zinc/65/15/00/568651500.db2.gz DSSWBKZZBFMMGQ-NRFANRHFSA-N 0 0 421.563 2.119 50 0 HEAARN Cc1ccccc1N1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000020927937 568651549 /nfs/dbraw/zinc/65/15/49/568651549.db2.gz JXXXGCKBJUOWPU-OAQYLSRUSA-N 0 0 421.563 2.201 50 0 HEAARN Cc1nn2c(nc(CSc3nc(-c4ccccc4)nc4cc(=O)[nH]n43)cc2=O)s1 ZINC000020986958 568655379 /nfs/dbraw/zinc/65/53/79/568655379.db2.gz RKSSYSXFEFHIQW-UHFFFAOYSA-N 0 0 423.483 2.150 50 0 HEAARN COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)N2CCCCCC2)s1 ZINC000021011264 568657664 /nfs/dbraw/zinc/65/76/64/568657664.db2.gz ADQKDWWNJDTFAB-UHFFFAOYSA-N 0 0 410.525 2.027 50 0 HEAARN O=C(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)s1)N1CCCC1 ZINC000021028454 568658811 /nfs/dbraw/zinc/65/88/11/568658811.db2.gz TYQQBVSKQBVRBB-UHFFFAOYSA-N 0 0 419.572 2.491 50 0 HEAARN O=C(NC[C@H](O)Cc1ccc(F)cc1F)[C@H](c1ccccc1F)N1CCOCC1 ZINC000095940341 568661770 /nfs/dbraw/zinc/66/17/70/568661770.db2.gz VIBRTTMIJMTDMK-UZLBHIALSA-N 0 0 408.420 2.197 50 0 HEAARN COCCCNC(=O)[C@H]1CN(C(=O)CC(C)C)C[C@@H]1c1cc(OC)ccc1OC ZINC000096211450 568668120 /nfs/dbraw/zinc/66/81/20/568668120.db2.gz YVJLWCGVJOCLSH-MOPGFXCFSA-N 0 0 406.523 2.445 50 0 HEAARN CC(C)(C)OC(=O)N1CCC(N2CCN(Cc3cccc(F)c3)C(=O)C2=O)CC1 ZINC000021155066 568673339 /nfs/dbraw/zinc/67/33/39/568673339.db2.gz RRNUDFILVWYGPV-UHFFFAOYSA-N 0 0 405.470 2.396 50 0 HEAARN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccn2C)N2CCOCC2)cc1Cl ZINC000021156520 568673791 /nfs/dbraw/zinc/67/37/91/568673791.db2.gz PPPZWHIMZZLWNV-SFHVURJKSA-N 0 0 404.898 2.115 50 0 HEAARN CS(=O)(=O)Nc1c[nH]nc1[C@@H]1CCCN(Cc2cn3cc(Cl)ccc3n2)C1 ZINC000096000020 568680900 /nfs/dbraw/zinc/68/09/00/568680900.db2.gz WOECBBSTVCBLHJ-GFCCVEGCSA-N 0 0 408.915 2.462 50 0 HEAARN CCCc1nc2cccnc2n1[C@@H]1CCN(S(=O)(=O)c2c(C)nn(C)c2C)C1 ZINC000096102122 568691314 /nfs/dbraw/zinc/69/13/14/568691314.db2.gz QDYVWTCGQYLFDZ-OAHLLOKOSA-N 0 0 402.524 2.370 50 0 HEAARN CC(C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCCO ZINC000012389688 568692452 /nfs/dbraw/zinc/69/24/52/568692452.db2.gz QGJLLRHZPHDWDJ-KRWDZBQOSA-N 0 0 400.504 2.340 50 0 HEAARN O=C(COc1ccc(-c2cc3ccccc3oc2=O)cc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000012391109 568695652 /nfs/dbraw/zinc/69/56/52/568695652.db2.gz VOJLEQZHSLSXPI-MRXNPFEDSA-N 0 0 413.451 2.142 50 0 HEAARN COC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3OC)C2)nc1C ZINC000096118536 568698027 /nfs/dbraw/zinc/69/80/27/568698027.db2.gz BLXLHEMSFPNNGV-CQSZACIVSA-N 0 0 417.487 2.276 50 0 HEAARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 ZINC000096118752 568698479 /nfs/dbraw/zinc/69/84/79/568698479.db2.gz MUSGGDXDSQCGME-GXTWGEPZSA-N 0 0 401.492 2.227 50 0 HEAARN O=C(N[C@H]1CCCc2ccccc21)C1CCN(c2ccc(-n3cncn3)nn2)CC1 ZINC000096124185 568700688 /nfs/dbraw/zinc/70/06/88/568700688.db2.gz LEQDQLKVVPODOX-IBGZPJMESA-N 0 0 403.490 2.468 50 0 HEAARN O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 ZINC000096124299 568700848 /nfs/dbraw/zinc/70/08/48/568700848.db2.gz VYPGJFIEPCLXTJ-UHFFFAOYSA-N 0 0 418.436 2.154 50 0 HEAARN CN1C(=O)CO[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 ZINC000096182870 568702843 /nfs/dbraw/zinc/70/28/43/568702843.db2.gz AVUXUTQRODOWGT-FGZHOGPDSA-N 0 0 411.477 2.068 50 0 HEAARN COc1ccc2[nH]cc(CCNC(=O)C[C@@H]3NC(=O)N(Cc4ccccc4)C3=O)c2c1 ZINC000096221203 568704904 /nfs/dbraw/zinc/70/49/04/568704904.db2.gz BYNWPUZTNZADQJ-FQEVSTJZSA-N 0 0 420.469 2.346 50 0 biogenic HEAARN COc1ccc(N2CCC[C@H](C(=O)N3CCc4cc(OC)c(OC)cc4C3)C2)nn1 ZINC000096232091 568707829 /nfs/dbraw/zinc/70/78/29/568707829.db2.gz POJDEJUJPXSULY-INIZCTEOSA-N 0 0 412.490 2.304 50 0 HEAARN C[C@@H](NC(=O)c1ccc(CN2CC(=O)N3CSC[C@H]3C2=O)cc1)c1ccccc1 ZINC000021530051 568710363 /nfs/dbraw/zinc/71/03/63/568710363.db2.gz GNEQYZPWIXOFNW-BEFAXECRSA-N 0 0 409.511 2.421 50 0 HEAARN Cc1cccc(CNC(=O)c2ccc(CN3CC(=O)N4CSC[C@H]4C3=O)cc2)c1 ZINC000021530063 568710374 /nfs/dbraw/zinc/71/03/74/568710374.db2.gz DOELQMISRRSQFJ-IBGZPJMESA-N 0 0 409.511 2.169 50 0 HEAARN CCN1CCc2c(sc(NC(=S)NC(=O)c3cccc(F)c3)c2C(N)=O)C1 ZINC000000849988 568710992 /nfs/dbraw/zinc/71/09/92/568710992.db2.gz ZXNCRZAOBDBJPE-UHFFFAOYSA-N 0 0 406.508 2.491 50 0 HEAARN O=C(COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N[C@@H]1CCCc2ccccc21 ZINC000229690985 568714931 /nfs/dbraw/zinc/71/49/31/568714931.db2.gz GFLXVJOKDMIQQQ-GUDVDZBRSA-N 0 0 412.486 2.289 50 0 HEAARN COCCNC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)C[C@H]1c1ccc(OC)cc1OC ZINC000096279879 568717649 /nfs/dbraw/zinc/71/76/49/568717649.db2.gz SLZQULOMRICKMS-ZWKOTPCHSA-N 0 0 406.523 2.445 50 0 HEAARN CN1CCN(c2nc(N3CCCC3)nc3c2CN(C(=O)c2ccccc2)CC3)CC1 ZINC000096280961 568718452 /nfs/dbraw/zinc/71/84/52/568718452.db2.gz JWYOIEKGCHXRPQ-UHFFFAOYSA-N 0 0 406.534 2.027 50 0 HEAARN COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2N)c(OC)c1 ZINC000021576658 568719308 /nfs/dbraw/zinc/71/93/08/568719308.db2.gz JXYAZKQZMGCYLX-SWLSCSKDSA-N 0 0 405.524 2.463 50 0 HEAARN COc1ccc(NC(=O)CN2CCCN(Cc3ccccc3C)S2(=O)=O)cc1 ZINC000021629169 568724739 /nfs/dbraw/zinc/72/47/39/568724739.db2.gz VGBLCUAXLBDVDP-UHFFFAOYSA-N 0 0 403.504 2.395 50 0 HEAARN COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccnn3C)nc2c1 ZINC000012444210 568725611 /nfs/dbraw/zinc/72/56/11/568725611.db2.gz IEAVVMQPKTUHNH-UHFFFAOYSA-N 0 0 401.492 2.017 50 0 HEAARN Cc1nc(C2CC2)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1ccccc1F ZINC000096316886 568725954 /nfs/dbraw/zinc/72/59/54/568725954.db2.gz GFGISADKSVPIEC-UHFFFAOYSA-N 0 0 404.511 2.474 50 0 HEAARN Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3cccc(F)c3)c(=O)n(C)c2n1 ZINC000012445596 568726388 /nfs/dbraw/zinc/72/63/88/568726388.db2.gz BTGUWIAMHNSGCB-UHFFFAOYSA-N 0 0 410.449 2.217 50 0 HEAARN COCCNC(=O)Cn1c2ccc(C)cc2c(=O)n(-c2ccc(C(C)C)cc2)c1=O ZINC000096318155 568727088 /nfs/dbraw/zinc/72/70/88/568727088.db2.gz XRXVXSDRICKJFO-UHFFFAOYSA-N 0 0 409.486 2.347 50 0 HEAARN Cc1ccc2c(c1)c(=O)n(-c1ccc(F)cc1)c(=O)n2CC(=O)NCc1ccccn1 ZINC000096318285 568727283 /nfs/dbraw/zinc/72/72/83/568727283.db2.gz UNEZMPUJJGRODT-UHFFFAOYSA-N 0 0 418.428 2.311 50 0 HEAARN Cc1[nH]c(C(=O)N[C@H]2CCCc3ccccc32)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000096320049 568728465 /nfs/dbraw/zinc/72/84/65/568728465.db2.gz GRSHQYUJEGNZLJ-SFHVURJKSA-N 0 0 417.531 2.460 50 0 HEAARN CCc1nnc(-c2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c[nH]2)o1 ZINC000096321618 568728864 /nfs/dbraw/zinc/72/88/64/568728864.db2.gz ARDLPOFZKMTZOO-UHFFFAOYSA-N 0 0 405.455 2.277 50 0 HEAARN Cn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21 ZINC000096321911 568729486 /nfs/dbraw/zinc/72/94/86/568729486.db2.gz IZAMOVPSPVJRIA-UHFFFAOYSA-N 0 0 407.492 2.250 50 0 HEAARN O=c1oc2cc(S(=O)(=O)N3CCCCCC3)ccc2n1Cc1noc(C2CC2)n1 ZINC000096322149 568729694 /nfs/dbraw/zinc/72/96/94/568729694.db2.gz SMBAKZXDTYXTFY-UHFFFAOYSA-N 0 0 418.475 2.468 50 0 HEAARN O=c1oc2cc(S(=O)(=O)NC3CCCC3)ccc2n1Cc1noc(C2CC2)n1 ZINC000096322145 568729824 /nfs/dbraw/zinc/72/98/24/568729824.db2.gz CJBHFCAVJXTWEW-UHFFFAOYSA-N 0 0 404.448 2.124 50 0 HEAARN CCOC(=O)c1ncn(C2CCN(C(=O)c3cnn(C(C)(C)C)c3C)CC2)c1N ZINC000240412679 568730111 /nfs/dbraw/zinc/73/01/11/568730111.db2.gz FNRZYLSYUUTOGN-UHFFFAOYSA-N 0 0 402.499 2.379 50 0 HEAARN C[C@H]1CC[S@](=O)CCN1C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000241644509 568731506 /nfs/dbraw/zinc/73/15/06/568731506.db2.gz PRJRZJRFRBYXHS-OQRWROFFSA-N 0 0 420.556 2.148 50 0 HEAARN COCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NC(=O)c2ccccc2F)c1 ZINC000021661910 568736122 /nfs/dbraw/zinc/73/61/22/568736122.db2.gz LDAOHFSMLHFXBW-IBGZPJMESA-N 0 0 413.449 2.445 50 0 HEAARN O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2nc3nc[nH]c(=O)c3s2)CC1 ZINC000096331567 568736133 /nfs/dbraw/zinc/73/61/33/568736133.db2.gz OZLNGRNKNXXSMW-UHFFFAOYSA-N 0 0 413.459 2.418 50 0 HEAARN O=C(Nc1ccc(Cn2cncn2)cc1)[C@H]1CC(=O)N(c2n[nH]c3ccccc32)C1 ZINC000096343660 568737095 /nfs/dbraw/zinc/73/70/95/568737095.db2.gz KTANDXYMIOXVRC-HNNXBMFYSA-N 0 0 401.430 2.194 50 0 HEAARN CCn1cc2c(n1)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(C)cc1 ZINC000021713710 568748454 /nfs/dbraw/zinc/74/84/54/568748454.db2.gz JRKNYLPMEKINNV-UHFFFAOYSA-N 0 0 417.469 2.375 50 0 HEAARN C=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 ZINC000025077229 568748603 /nfs/dbraw/zinc/74/86/03/568748603.db2.gz CYXGJTJHUBZIGF-UHFFFAOYSA-N 0 0 420.469 2.023 50 0 HEAARN NC(=O)c1ccc(NC(=O)COC(=O)/C=C\c2c(Cl)nc3sccn23)cc1 ZINC000096402939 568750344 /nfs/dbraw/zinc/75/03/44/568750344.db2.gz IMEMKIGEFIYAGF-WAYWQWQTSA-N 0 0 404.835 2.343 50 0 HEAARN COc1ccccc1-c1nnc2c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cccn21 ZINC000021723703 568751013 /nfs/dbraw/zinc/75/10/13/568751013.db2.gz CFGYAVVHWJRVGC-UHFFFAOYSA-N 0 0 423.454 2.305 50 0 HEAARN COc1cccc(-c2[nH]c3c(c2[C@@H]2C(=O)Nc4ccccc42)c(=O)n(C)c(=O)n3C)c1 ZINC000086077070 568756202 /nfs/dbraw/zinc/75/62/02/568756202.db2.gz SOJRGGYOZJLMCS-MRXNPFEDSA-N 0 0 416.437 2.325 50 0 HEAARN CCCN1C(=O)c2cc(C(=O)NC3CCCC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021877661 568756878 /nfs/dbraw/zinc/75/68/78/568756878.db2.gz JRRQUHBPQCYQHQ-QFIPXVFZSA-N 0 0 415.538 2.239 50 0 HEAARN CC1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021881071 568757350 /nfs/dbraw/zinc/75/73/50/568757350.db2.gz XWRNENMLBBIGFI-UHFFFAOYSA-N 0 0 407.536 2.277 50 0 HEAARN C1CCc2c(c3sc4nnc(N5CCOCC5)nc4c3nc2N2CCOCC2)C1 ZINC000096592101 568763155 /nfs/dbraw/zinc/76/31/55/568763155.db2.gz JQSJSSYZYFQXLA-UHFFFAOYSA-N 0 0 412.519 2.187 50 0 HEAARN CCOC(=O)[C@@H](CCSC)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O ZINC000096592219 568763160 /nfs/dbraw/zinc/76/31/60/568763160.db2.gz BZJLVINGPCRDBS-QZTJIDSGSA-N 0 0 405.520 2.016 50 0 HEAARN C/C=C\c1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(OC)c1 ZINC000096623592 568764108 /nfs/dbraw/zinc/76/41/08/568764108.db2.gz SRPIUWINGOXHCZ-ARJAWSKDSA-N 0 0 404.488 2.113 50 0 HEAARN COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H]3CCCO3)cc2)cc1 ZINC000001059204 568765798 /nfs/dbraw/zinc/76/57/98/568765798.db2.gz KRYPEPXUUYWSAR-SFHVURJKSA-N 0 0 404.488 2.429 50 0 HEAARN CCc1ccc(C(=O)N2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)cc1 ZINC000025466150 568771827 /nfs/dbraw/zinc/77/18/27/568771827.db2.gz PZLIUVAYNGQHFU-UHFFFAOYSA-N 0 0 400.500 2.251 50 0 HEAARN Cc1noc(C)c1CC(=O)N1CCC[C@@H](Cc2n[nH]c(=O)n2-c2ccccc2F)C1 ZINC000225550984 568773357 /nfs/dbraw/zinc/77/33/57/568773357.db2.gz ALQLXHBRIKVIFH-HNNXBMFYSA-N 0 0 413.453 2.328 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568780951 /nfs/dbraw/zinc/78/09/51/568780951.db2.gz CZMMABUJTOSTBM-UHFFFAOYSA-N 0 0 417.421 2.274 50 0 HEAARN COc1ccccc1N1CCN(CCNC(=O)c2cc3ccccc3oc2=O)CC1 ZINC000055669668 568781529 /nfs/dbraw/zinc/78/15/29/568781529.db2.gz IHVUXSLGUBCLTJ-UHFFFAOYSA-N 0 0 407.470 2.354 50 0 HEAARN Cc1cccc(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)n1 ZINC000028195112 568782029 /nfs/dbraw/zinc/78/20/29/568782029.db2.gz RNIRRUMLWDHGNZ-UHFFFAOYSA-N 0 0 401.492 2.098 50 0 HEAARN Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)no1 ZINC000002619610 568786868 /nfs/dbraw/zinc/78/68/68/568786868.db2.gz RCEXHDFBLZNXDU-MRXNPFEDSA-N 0 0 407.224 2.151 50 0 HEAARN COC(=O)c1cc(NC(=O)COC(=O)c2cccnc2Cl)cc(C(=O)OC)c1 ZINC000002633519 568791289 /nfs/dbraw/zinc/79/12/89/568791289.db2.gz XFPYIUZGGAWDTD-UHFFFAOYSA-N 0 0 406.778 2.104 50 0 HEAARN CCn1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c2ccc(C)nc21 ZINC000002633990 568791439 /nfs/dbraw/zinc/79/14/39/568791439.db2.gz LAZBUAUBACTZHA-UHFFFAOYSA-N 0 0 414.487 2.227 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1C ZINC000002647676 568795528 /nfs/dbraw/zinc/79/55/28/568795528.db2.gz PKUOZVAVQROELN-UHFFFAOYSA-N 0 0 402.403 2.375 50 0 HEAARN CN(C(=O)c1cccs1)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1 ZINC000002659914 568798737 /nfs/dbraw/zinc/79/87/37/568798737.db2.gz BUOHSTRGFXYQQW-UHFFFAOYSA-N 0 0 401.488 2.127 50 0 HEAARN CC(=O)Nc1cccc2c1CCN(C(=O)NCc1ccc(S(C)(=O)=O)cc1)C2 ZINC000056399941 568805558 /nfs/dbraw/zinc/80/55/58/568805558.db2.gz LSZYXCFFQIHFDO-UHFFFAOYSA-N 0 0 401.488 2.316 50 0 HEAARN CCN(CC)C(=O)[C@@H](NC(=O)NCCc1nnc2n1CCCCC2)c1ccccc1 ZINC000056828161 568818163 /nfs/dbraw/zinc/81/81/63/568818163.db2.gz KGHYOWBYMYTPAJ-FQEVSTJZSA-N 0 0 412.538 2.456 50 0 HEAARN COc1ccc(OC)c(CCNC(=O)Cn2c3ccccc3c3nc(=O)cc(C)n32)c1 ZINC000002947756 568820100 /nfs/dbraw/zinc/82/01/00/568820100.db2.gz ZHEHYFALAISKIN-UHFFFAOYSA-N 0 0 420.469 2.334 50 0 HEAARN O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)N1CCCCC1 ZINC000056949773 568821956 /nfs/dbraw/zinc/82/19/56/568821956.db2.gz ICFCLLQOJXEXRG-UHFFFAOYSA-N 0 0 411.502 2.353 50 0 HEAARN CCN(CC)C(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000056949847 568821999 /nfs/dbraw/zinc/82/19/99/568821999.db2.gz MBGZUAKUHLFURT-UHFFFAOYSA-N 0 0 417.481 2.348 50 0 HEAARN O=C(NC[C@H]1CCCO1)c1ccc(N2C(=O)CS[C@]23C(=O)Nc2ccccc23)cc1 ZINC000226758256 568823345 /nfs/dbraw/zinc/82/33/45/568823345.db2.gz WBPRIHIFCMSCBK-OPAMFIHVSA-N 0 0 423.494 2.480 50 0 HEAARN CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000029230513 568823361 /nfs/dbraw/zinc/82/33/61/568823361.db2.gz KJEHNGDLPZDVQH-UHFFFAOYSA-N 0 0 409.442 2.449 50 0 HEAARN O=C(COC(=O)c1cc(F)c(F)cc1Cl)NN1C(=O)NC2(CCCCC2)C1=O ZINC000005830757 568825084 /nfs/dbraw/zinc/82/50/84/568825084.db2.gz GMUHRNGYJJHVON-UHFFFAOYSA-N 0 0 415.780 2.061 50 0 HEAARN O=S1(=O)CC[C@@H](N2CCN(c3ncnc4sc5c(c43)CCCCC5)CC2)C1 ZINC000057270840 568825463 /nfs/dbraw/zinc/82/54/63/568825463.db2.gz BSVJOFRAXZWVHX-CQSZACIVSA-N 0 0 406.577 2.269 50 0 HEAARN COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 ZINC000005935161 568830521 /nfs/dbraw/zinc/83/05/21/568830521.db2.gz XKSHECSDESDDOI-UHFFFAOYSA-N 0 0 412.490 2.041 50 0 HEAARN COCCCNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 ZINC000002966289 568831017 /nfs/dbraw/zinc/83/10/17/568831017.db2.gz LWXUDHNSDAKHGQ-UHFFFAOYSA-N 0 0 422.503 2.052 50 0 HEAARN O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COC[C@H]1CCCO1 ZINC000230070594 568831230 /nfs/dbraw/zinc/83/12/30/568831230.db2.gz QNPZHTCTRWGUDI-PQNGQFLHSA-N 0 0 424.497 2.233 50 0 HEAARN COc1ccc(N2C(=O)CN(Cc3ccccc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000063389464 568833024 /nfs/dbraw/zinc/83/30/24/568833024.db2.gz NMNLXHXISSGKEQ-ROUUACIJSA-N 0 0 420.918 2.363 50 0 HEAARN COC(=O)C1C(CN2CCN(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057414230 568833253 /nfs/dbraw/zinc/83/32/53/568833253.db2.gz PQPSILUTOFINER-OAQYLSRUSA-N 0 0 406.486 2.290 50 0 HEAARN COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2C)c1OC ZINC000057416876 568834287 /nfs/dbraw/zinc/83/42/87/568834287.db2.gz HCICKANNTCGNCJ-UHFFFAOYSA-N 0 0 405.501 2.421 50 0 HEAARN CC(C)CCN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000230081652 568834299 /nfs/dbraw/zinc/83/42/99/568834299.db2.gz XZCIXOWDCALKMF-HZPDHXFCSA-N 0 0 415.353 2.309 50 0 HEAARN CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1)CCCC2 ZINC000006022538 568835656 /nfs/dbraw/zinc/83/56/56/568835656.db2.gz HDNUHRZJOBHFBG-UHFFFAOYSA-N 0 0 415.471 2.480 50 0 HEAARN CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NC(C)C)c2=O)c1 ZINC000057428032 568835959 /nfs/dbraw/zinc/83/59/59/568835959.db2.gz MNYDHWLUBQHRFL-UHFFFAOYSA-N 0 0 401.488 2.196 50 0 HEAARN COc1ccc(NC(=O)[C@H]2C[C@H]([C@@H](C)O)[NH2+][C@]23C(=O)Nc2c3cccc2Cl)cc1 ZINC000057463939 568838405 /nfs/dbraw/zinc/83/84/05/568838405.db2.gz CPLYWWPWWQYOHJ-CKYIVDJDSA-N 0 0 415.877 2.494 50 0 HEAARN CN(C)S(=O)(=O)c1cccc(C(=O)N[C@H](c2nccn2C)c2cccc(F)c2)c1 ZINC000012506752 568839401 /nfs/dbraw/zinc/83/94/01/568839401.db2.gz UGGZRJOJBPRWBB-SFHVURJKSA-N 0 0 416.478 2.329 50 0 HEAARN Cc1ccc(N[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C ZINC000012512686 568840320 /nfs/dbraw/zinc/84/03/20/568840320.db2.gz ZFAYMKJRQHDWPS-CQSZACIVSA-N 0 0 419.503 2.091 50 0 HEAARN O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000012520949 568841564 /nfs/dbraw/zinc/84/15/64/568841564.db2.gz HYHDNWAQBQIVFC-UHFFFAOYSA-N 0 0 401.488 2.230 50 0 HEAARN COCCn1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)ccc2OC)c1=O ZINC000057485976 568841843 /nfs/dbraw/zinc/84/18/43/568841843.db2.gz WUOJGMIADJBUDY-UHFFFAOYSA-N 0 0 423.878 2.172 50 0 HEAARN COc1ccc(CNC(=O)Cn2c3ccsc3c(=O)n(CC(C)C)c2=O)cc1 ZINC000057486081 568842021 /nfs/dbraw/zinc/84/20/21/568842021.db2.gz MWBDMIZRHHDKHP-UHFFFAOYSA-N 0 0 401.488 2.206 50 0 HEAARN COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O ZINC000057490653 568844004 /nfs/dbraw/zinc/84/40/04/568844004.db2.gz GRZJUFCOGMMACG-UHFFFAOYSA-N 0 0 411.439 2.132 50 0 HEAARN COCCCNC(=O)Cn1c2ccsc2c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000057491727 568844172 /nfs/dbraw/zinc/84/41/72/568844172.db2.gz UFXJKINSKFZHFM-UHFFFAOYSA-N 0 0 407.879 2.020 50 0 HEAARN Cn1c(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)nc2ccccc21 ZINC000012530991 568844211 /nfs/dbraw/zinc/84/42/11/568844211.db2.gz YTHFYJXYMUHRKZ-GOSISDBHSA-N 0 0 416.478 2.182 50 0 HEAARN CCN(CC)C(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O ZINC000057494721 568844741 /nfs/dbraw/zinc/84/47/41/568844741.db2.gz DJHVGSOPTFLLDH-UHFFFAOYSA-N 0 0 406.446 2.390 50 0 HEAARN CC(C)NC(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O ZINC000057504574 568846694 /nfs/dbraw/zinc/84/66/94/568846694.db2.gz ZXHIRQRFAAKZJI-UHFFFAOYSA-N 0 0 412.837 2.391 50 0 HEAARN O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000003211675 568846722 /nfs/dbraw/zinc/84/67/22/568846722.db2.gz ZOIVQOYDNSPFSX-UHFFFAOYSA-N 0 0 409.518 2.187 50 0 HEAARN CCOC(=O)C1CCN(C(=O)Cn2c(=O)cc(C)nc2-c2ccc(F)cc2)CC1 ZINC000057522285 568850185 /nfs/dbraw/zinc/85/01/85/568850185.db2.gz AXRKBXADJVMFLD-UHFFFAOYSA-N 0 0 401.438 2.160 50 0 HEAARN O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1 ZINC000003289792 568852558 /nfs/dbraw/zinc/85/25/58/568852558.db2.gz FMGFHCCXNIHBRH-UHFFFAOYSA-N 0 0 409.891 2.406 50 0 HEAARN COC(=O)[C@@H]1CCCC[C@@H]1C(=O)NC[C@H](c1ccc(OC)cc1)N1CCOCC1 ZINC000230150023 568852852 /nfs/dbraw/zinc/85/28/52/568852852.db2.gz RJAOADFOENECJG-XUVXKRRUSA-N 0 0 404.507 2.164 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(=NNS(=O)(=O)c2ccccc2Cl)[nH]c1 ZINC000012558561 568856607 /nfs/dbraw/zinc/85/66/07/568856607.db2.gz MAOYBIMGJUSGIA-UHFFFAOYSA-N 0 0 418.928 2.071 50 0 HEAARN O=C(NCc1cn2ccsc2[n+]1CCCS(=O)(=O)[O-])c1ccc(Cl)cc1 ZINC000003170516 568859481 /nfs/dbraw/zinc/85/94/81/568859481.db2.gz AXAJQKDHKQELDJ-UHFFFAOYSA-O 0 0 414.916 2.150 50 0 HEAARN CN(C)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 ZINC000003187283 568860461 /nfs/dbraw/zinc/86/04/61/568860461.db2.gz OSXGGTATTOZUDB-UHFFFAOYSA-N 0 0 407.517 2.228 50 0 HEAARN O=C(COc1ccccc1)Nc1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1 ZINC000334158293 568862979 /nfs/dbraw/zinc/86/29/79/568862979.db2.gz DRJXPBQVSZMSEO-QGZVFWFLSA-N 0 0 411.483 2.349 50 0 HEAARN COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cccc(OC(C)=O)c1 ZINC000003636395 568865142 /nfs/dbraw/zinc/86/51/42/568865142.db2.gz FGWYHMCWAJZHDP-SFHVURJKSA-N 0 0 418.471 2.452 50 0 HEAARN CC1=C(C(N)=O)[C@@H](c2cccc(Br)c2)N2N=C(c3ccco3)NC2=N1 ZINC000003634917 568865372 /nfs/dbraw/zinc/86/53/72/568865372.db2.gz WGPFJWCVXYXHGY-CQSZACIVSA-N 0 0 400.236 2.479 50 0 HEAARN C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000003240536 568866319 /nfs/dbraw/zinc/86/63/19/568866319.db2.gz POOYKPZSZBAIEJ-AWEZNQCLSA-N 0 0 402.472 2.072 50 0 HEAARN C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NCC1CCCCC1 ZINC000012598767 568869408 /nfs/dbraw/zinc/86/94/08/568869408.db2.gz IYUNNUDYDCIRKA-MRXNPFEDSA-N 0 0 410.536 2.171 50 0 HEAARN COc1ccc(C[C@H](NC(=O)CC[C@@H]2NC(=O)NC2=O)c2ccc(OC)cc2)cc1 ZINC000012602485 568870449 /nfs/dbraw/zinc/87/04/49/568870449.db2.gz KSPGYFVETJZEGU-OALUTQOASA-N 0 0 411.458 2.092 50 0 HEAARN COc1ccc(CC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000003276223 568871160 /nfs/dbraw/zinc/87/11/60/568871160.db2.gz ATKLPXHIHOXGNW-UHFFFAOYSA-N 0 0 409.442 2.217 50 0 HEAARN C[C@@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)c2ccccc2C1=O ZINC000003282408 568871846 /nfs/dbraw/zinc/87/18/46/568871846.db2.gz UWCNQWGNPOILGL-NSHDSACASA-N 0 0 418.352 2.454 50 0 HEAARN O=C(CN1C(=O)CCc2ccccc21)NCCN1CCN(c2ccccc2F)CC1 ZINC000057990409 568872386 /nfs/dbraw/zinc/87/23/86/568872386.db2.gz SVPWEWTZHJRSKO-UHFFFAOYSA-N 0 0 410.493 2.043 50 0 HEAARN COCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1C ZINC000003294404 568874526 /nfs/dbraw/zinc/87/45/26/568874526.db2.gz KTDUQIDWJCEMJP-UHFFFAOYSA-N 0 0 422.503 2.041 50 0 HEAARN CCN(CC(=O)NC(C)(C)C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N ZINC000003295208 568874797 /nfs/dbraw/zinc/87/47/97/568874797.db2.gz XYMSUNHJKXUDMO-UHFFFAOYSA-N 0 0 424.958 2.168 50 0 HEAARN CC[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000058009357 568875349 /nfs/dbraw/zinc/87/53/49/568875349.db2.gz KDBOGGOJPXWLRW-UHFFFAOYSA-N 0 0 419.503 2.336 50 0 HEAARN Cc1ccc(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)cc1C ZINC000012626966 568878767 /nfs/dbraw/zinc/87/87/67/568878767.db2.gz PTNGOBDFKCNSRN-UHFFFAOYSA-N 0 0 402.516 2.395 50 0 HEAARN Cc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(C)(=O)=O ZINC000004036184 568879699 /nfs/dbraw/zinc/87/96/99/568879699.db2.gz BJVILKXCNIXJAY-SFHVURJKSA-N 0 0 407.517 2.477 50 0 HEAARN COCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OC)cc1 ZINC000004036095 568879708 /nfs/dbraw/zinc/87/97/08/568879708.db2.gz LKZYZFAQORVECB-LJQANCHMSA-N 0 0 417.487 2.391 50 0 HEAARN CCOC(=O)c1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000015358983 568881958 /nfs/dbraw/zinc/88/19/58/568881958.db2.gz ZAVLOTVZGLSVIW-CYBMUJFWSA-N 0 0 411.501 2.306 50 0 HEAARN CCOC(=O)N1CCC(NC(=O)COc2cccc3c2ccn3CCOC)CC1 ZINC000263588076 568883502 /nfs/dbraw/zinc/88/35/02/568883502.db2.gz OUUQAQARYAHVOO-UHFFFAOYSA-N 0 0 403.479 2.404 50 0 HEAARN O=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003347704 568884977 /nfs/dbraw/zinc/88/49/77/568884977.db2.gz LQCSCYLJQTYXQA-UHFFFAOYSA-N 0 0 416.286 2.218 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)NCc2ccccn2)cc1 ZINC000015391143 568884963 /nfs/dbraw/zinc/88/49/63/568884963.db2.gz VJMHYUIJPILBMX-QGZVFWFLSA-N 0 0 403.504 2.340 50 0 HEAARN NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 ZINC000015416805 568885724 /nfs/dbraw/zinc/88/57/24/568885724.db2.gz AVDAKHKZOFORJW-UHFFFAOYSA-N 0 0 421.434 2.387 50 0 HEAARN COc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1OC ZINC000003352308 568886027 /nfs/dbraw/zinc/88/60/27/568886027.db2.gz GYSMWMFETORAPA-VAWYXSNFSA-N 0 0 416.499 2.250 50 0 HEAARN C[C@H]1CN(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)C[C@H](C)O1 ZINC000003357540 568887240 /nfs/dbraw/zinc/88/72/40/568887240.db2.gz CVNFNQKABDCFHW-GJZGRUSLSA-N 0 0 422.437 2.280 50 0 HEAARN O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N1CCc2ccccc2C1 ZINC000003427144 568900765 /nfs/dbraw/zinc/90/07/65/568900765.db2.gz VPLNRSQXRJBCBX-HXUWFJFHSA-N 0 0 402.454 2.216 50 0 HEAARN C[C@]1(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)CC1(Cl)Cl ZINC000003438332 568903192 /nfs/dbraw/zinc/90/31/92/568903192.db2.gz MEHGSOGRIOHWAK-CZUORRHYSA-N 0 0 418.298 2.457 50 0 HEAARN CN(CC(=O)NCc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(F)c(F)c1F ZINC000003439634 568903383 /nfs/dbraw/zinc/90/33/83/568903383.db2.gz VPRJBVOPXSUHPP-UHFFFAOYSA-N 0 0 409.364 2.019 50 0 HEAARN COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N2CCOCC2)cc1 ZINC000012655414 568906816 /nfs/dbraw/zinc/90/68/16/568906816.db2.gz QJVOTRWUTNTJQM-PDGQHHTCSA-N 0 0 410.426 2.054 50 0 HEAARN COC(=O)c1cc(-c2csc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)n2)c[nH]1 ZINC000030986528 568907670 /nfs/dbraw/zinc/90/76/70/568907670.db2.gz YNSFOFIOBJOGJN-UHFFFAOYSA-N 0 0 423.454 2.353 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)NCc2ccc3c(c2)OCO3)cc1 ZINC000030996800 568908043 /nfs/dbraw/zinc/90/80/43/568908043.db2.gz OYCXNYVYSUMUMO-UHFFFAOYSA-N 0 0 419.503 2.445 50 0 HEAARN Cc1ccnc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)n1 ZINC000001268033 568909511 /nfs/dbraw/zinc/90/95/11/568909511.db2.gz IHKVOHJLGUXEEK-UHFFFAOYSA-N 0 0 414.878 2.375 50 0 HEAARN CN(C)C(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 ZINC000263615380 568910342 /nfs/dbraw/zinc/91/03/42/568910342.db2.gz CBZQASBVUGHVIK-GOSISDBHSA-N 0 0 400.454 2.234 50 0 HEAARN COc1ccc(C(=O)N[C@H]2CCN(Cc3noc(-c4ccccc4)n3)C2)c(OC)n1 ZINC000263615670 568910362 /nfs/dbraw/zinc/91/03/62/568910362.db2.gz DOUGBSYHWPUCGV-HNNXBMFYSA-N 0 0 409.446 2.153 50 0 HEAARN C[C@@H](NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1)c1nc(-c2cccnc2)no1 ZINC000670445301 568911222 /nfs/dbraw/zinc/91/12/22/568911222.db2.gz VOTCDHPPODUCAD-GFCCVEGCSA-N 0 0 401.448 2.018 50 0 HEAARN CCn1cc(CN(C)C(=O)c2nnn3c2CO[C@H](c2ccc(OC)cc2)C3)c(C)n1 ZINC000263617368 568911364 /nfs/dbraw/zinc/91/13/64/568911364.db2.gz NKJDSWHBPWLTKQ-IBGZPJMESA-N 0 0 410.478 2.355 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1C ZINC000003516465 568911756 /nfs/dbraw/zinc/91/17/56/568911756.db2.gz PDGCYYCBFAIMOK-CYBMUJFWSA-N 0 0 416.430 2.399 50 0 HEAARN O=C(NCC(F)F)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 ZINC000263618375 568912493 /nfs/dbraw/zinc/91/24/93/568912493.db2.gz SQPFLZJGIXAYQO-QGZVFWFLSA-N 0 0 418.444 2.388 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000003524190 568912521 /nfs/dbraw/zinc/91/25/21/568912521.db2.gz XCWYBHNGCOUACT-HXUWFJFHSA-N 0 0 415.515 2.459 50 0 HEAARN Cc1cccc(-n2c3nnc(SCC(N)=O)n3c3sc4c(c3c2=O)CCC4)c1 ZINC000001295264 568912811 /nfs/dbraw/zinc/91/28/11/568912811.db2.gz KDKNKDCJFBIUJE-UHFFFAOYSA-N 0 0 411.512 2.469 50 0 HEAARN COc1cc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC ZINC000003555653 568915322 /nfs/dbraw/zinc/91/53/22/568915322.db2.gz QTSWYXAUIYHYQI-UHFFFAOYSA-N 0 0 408.476 2.144 50 0 HEAARN COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 ZINC000003557556 568915462 /nfs/dbraw/zinc/91/54/62/568915462.db2.gz KCMLHSNXUNMKEM-UHFFFAOYSA-N 0 0 418.515 2.224 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CCOc1ccc([C@H](C)NC(=O)NCCNS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000012983834 569047603 /nfs/dbraw/zinc/04/76/03/569047603.db2.gz KSGALPVOQKXZPC-HNNXBMFYSA-N 0 0 421.519 2.433 50 0 HEAARN O=C(CN1C(=O)CCC1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 ZINC000012985065 569047765 /nfs/dbraw/zinc/04/77/65/569047765.db2.gz ZQGYNFVTKXTKMH-UHFFFAOYSA-N 0 0 402.454 2.364 50 0 HEAARN COc1cc(OC)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1Cl ZINC000012996282 569048304 /nfs/dbraw/zinc/04/83/04/569048304.db2.gz YYIKUFYFUKVKRA-INIZCTEOSA-N 0 0 403.866 2.208 50 0 HEAARN COCCCn1cnc2sc(C(=O)Nc3ccc(C(N)=O)cc3)c(C)c2c1=O ZINC000035672913 569048604 /nfs/dbraw/zinc/04/86/04/569048604.db2.gz MFHKLVQGUVDYOL-UHFFFAOYSA-N 0 0 400.460 2.154 50 0 HEAARN COCCNc1nnc(SCC(=O)NCC(=O)Nc2cccc(C)c2C)s1 ZINC000006428128 569048750 /nfs/dbraw/zinc/04/87/50/569048750.db2.gz UVGXYPMFQJXQAQ-UHFFFAOYSA-N 0 0 409.537 2.060 50 0 HEAARN C[C@]1(c2ccccc2)NC(=O)N(CN2CCC(NC(=O)c3ccccc3)CC2)C1=O ZINC000013007995 569049842 /nfs/dbraw/zinc/04/98/42/569049842.db2.gz UVGOVOWPYRRSKZ-HSZRJFAPSA-N 0 0 406.486 2.306 50 0 HEAARN Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1Cl ZINC000013012350 569050594 /nfs/dbraw/zinc/05/05/94/569050594.db2.gz VOJLRFFHHAENJL-UHFFFAOYSA-N 0 0 407.879 2.021 50 0 HEAARN COC(=O)[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(C)C ZINC000035686383 569050667 /nfs/dbraw/zinc/05/06/67/569050667.db2.gz AORSPAFIPZUWAV-LJQANCHMSA-N 0 0 408.454 2.453 50 0 HEAARN CCC[C@H](C)NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 ZINC000013017103 569050902 /nfs/dbraw/zinc/05/09/02/569050902.db2.gz OWNDXDMOGCMLHR-LBPRGKRZSA-N 0 0 419.341 2.388 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc(C)c1 ZINC000006448996 569053073 /nfs/dbraw/zinc/05/30/73/569053073.db2.gz FKNVYTWQFYODRW-UHFFFAOYSA-N 0 0 420.487 2.042 50 0 HEAARN CCS(=O)(=O)CCN(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 ZINC000089272353 569053851 /nfs/dbraw/zinc/05/38/51/569053851.db2.gz JNYXOMRBFNJEOK-UHFFFAOYSA-N 0 0 409.529 2.167 50 0 HEAARN CN1CCCN(C(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2nc3ccccc3nc21 ZINC000239475449 569054461 /nfs/dbraw/zinc/05/44/61/569054461.db2.gz AOKGBIJIKOUFSX-HZPDHXFCSA-N 0 0 421.501 2.368 50 0 HEAARN COc1ccc([C@@H]2OC[C@@H]3O[C@H](OC)[C@H](OCc4ccccc4)[C@H](O)[C@H]3O2)cc1 ZINC000245238203 569055299 /nfs/dbraw/zinc/05/52/99/569055299.db2.gz GCNYNGRGHGOIDD-RACICXKXSA-N 0 0 402.443 2.427 50 0 biogenic HEAARN CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)NCc1ccco1 ZINC000026802970 569056798 /nfs/dbraw/zinc/05/67/98/569056798.db2.gz XXWLBNTUPMOFMZ-UHFFFAOYSA-N 0 0 420.535 2.249 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NC2CC2)c1 ZINC000006461592 569057340 /nfs/dbraw/zinc/05/73/40/569057340.db2.gz FUHMVXBOAGAJBE-LLVKDONJSA-N 0 0 402.900 2.194 50 0 HEAARN COCCN1C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@@H](C(=O)c3cccs3)[C@H]2C1=O ZINC000247820543 569057470 /nfs/dbraw/zinc/05/74/70/569057470.db2.gz CSEZIKXGSARMAM-DSLXNQLJSA-N 0 0 408.479 2.463 50 0 HEAARN CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000016522225 569058478 /nfs/dbraw/zinc/05/84/78/569058478.db2.gz WJQJGXMHNSXDIR-UHFFFAOYSA-N 0 0 423.535 2.493 50 0 HEAARN COC(=O)c1ccc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)cc1 ZINC000089404685 569059360 /nfs/dbraw/zinc/05/93/60/569059360.db2.gz OICRRGWFKLCFGZ-GOSISDBHSA-N 0 0 420.425 2.056 50 0 HEAARN COc1ccc(OC[C@H](O)CN(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000054120833 569059434 /nfs/dbraw/zinc/05/94/34/569059434.db2.gz VWALKEUMXHXLIM-HZPDHXFCSA-N 0 0 411.545 2.186 50 0 HEAARN C[C@@H]1CCC[C@]2(C1)OC[C@@H](C(=O)N1CCN(C)CC1)N2C(=O)c1ccccc1F ZINC000035805856 569060645 /nfs/dbraw/zinc/06/06/45/569060645.db2.gz CDZOKULNQMRGKV-GTCCEBARSA-N 0 0 403.498 2.347 50 0 HEAARN C[C@@H](C(=O)NCc1ccccc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000089478879 569061023 /nfs/dbraw/zinc/06/10/23/569061023.db2.gz RJEVRNHHOPVHMJ-WPNIOXTASA-N 0 0 413.543 2.310 50 0 HEAARN Cc1cccc(OCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1 ZINC000006509377 569061966 /nfs/dbraw/zinc/06/19/66/569061966.db2.gz HGXFZJBTHKVBKN-UHFFFAOYSA-N 0 0 402.495 2.151 50 0 HEAARN Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc32)no1 ZINC000064450587 569062522 /nfs/dbraw/zinc/06/25/22/569062522.db2.gz BAGCLXLAQJLWNK-UHFFFAOYSA-N 0 0 420.491 2.257 50 0 HEAARN O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1cc(Cl)ccc1F ZINC000006539943 569064500 /nfs/dbraw/zinc/06/45/00/569064500.db2.gz IKAZDAPSERSGTK-UHFFFAOYSA-N 0 0 413.858 2.064 50 0 HEAARN COc1ccc(CCNC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)cc1 ZINC000006549920 569064919 /nfs/dbraw/zinc/06/49/19/569064919.db2.gz XGVCHDHAOGDELH-UHFFFAOYSA-N 0 0 400.456 2.255 50 0 HEAARN COc1ccccc1Cn1c(NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000006553960 569065438 /nfs/dbraw/zinc/06/54/38/569065438.db2.gz VFCYCXDHJFLCJU-UHFFFAOYSA-N 0 0 405.458 2.103 50 0 HEAARN COc1ccc(NC(=O)Cn2nc3c4ccc(Cl)cc4ncn3c2=O)cc1OC ZINC000064567742 569067395 /nfs/dbraw/zinc/06/73/95/569067395.db2.gz ATUHLIBFNLPILF-UHFFFAOYSA-N 0 0 413.821 2.354 50 0 HEAARN CC(C)NC(=O)NC(=O)CSc1nnc(CN2CCCC2)n1Cc1ccccc1 ZINC000006586796 569067778 /nfs/dbraw/zinc/06/77/78/569067778.db2.gz OMXUSZQJSVOCCT-UHFFFAOYSA-N 0 0 416.551 2.249 50 0 HEAARN CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc4n3CCCCC4)ccc21 ZINC000006587599 569067855 /nfs/dbraw/zinc/06/78/55/569067855.db2.gz SRZXYDGLXRJDDO-UHFFFAOYSA-N 0 0 406.533 2.302 50 0 HEAARN CCOc1ccccc1C(=O)N1CCN(c2nc3cccnc3n(CC)c2=O)CC1 ZINC000064578823 569068247 /nfs/dbraw/zinc/06/82/47/569068247.db2.gz OWYOGJWRGZKUMO-UHFFFAOYSA-N 0 0 407.474 2.173 50 0 HEAARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CNC(=O)c3ccco3)cc2)C1 ZINC000006602905 569070353 /nfs/dbraw/zinc/07/03/53/569070353.db2.gz DHSZOVMKZKVBAA-GJZGRUSLSA-N 0 0 419.503 2.315 50 0 HEAARN CCOC(=O)CCC(=O)c1cc(C(=O)OCC)cc(CC)c1NC(=O)C(=O)OCC ZINC000004532423 569071338 /nfs/dbraw/zinc/07/13/38/569071338.db2.gz BQHPDTHWHPXEPH-UHFFFAOYSA-N 0 0 421.446 2.453 50 0 HEAARN CC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1C ZINC000006609086 569071813 /nfs/dbraw/zinc/07/18/13/569071813.db2.gz URQAAGSULJIQCJ-LBPRGKRZSA-N 0 0 401.444 2.417 50 0 HEAARN CCCCn1c(N)c(N(C)C(=O)c2oc3ccccc3c2COCC)c(=O)[nH]c1=O ZINC000006608494 569071866 /nfs/dbraw/zinc/07/18/66/569071866.db2.gz FHECXBAAHMFTHP-UHFFFAOYSA-N 0 0 414.462 2.478 50 0 HEAARN Cc1ncc(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)n1C ZINC000426582807 569073485 /nfs/dbraw/zinc/07/34/85/569073485.db2.gz KKKJDIQJKWALCR-OAQYLSRUSA-N 0 0 416.497 2.138 50 0 HEAARN COc1cccc(CN2CCC[C@]3(CCN(C(=O)CCC(C)=O)C3)C2=O)c1OC ZINC000426623034 569073550 /nfs/dbraw/zinc/07/35/50/569073550.db2.gz QIQCGFAMEKKBCH-JOCHJYFZSA-N 0 0 402.491 2.414 50 0 HEAARN CN(Cc1noc2c1CCCC2)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1 ZINC000426734478 569074091 /nfs/dbraw/zinc/07/40/91/569074091.db2.gz MNOJBMPUECOGER-LJQANCHMSA-N 0 0 414.481 2.042 50 0 HEAARN COc1ccc2c(C)c(CCC(=O)NCCCN3CCCC3=O)c(=O)oc2c1C ZINC000006623766 569075329 /nfs/dbraw/zinc/07/53/29/569075329.db2.gz FTGNVDMUDDTDAP-UHFFFAOYSA-N 0 0 400.475 2.480 50 0 biogenic HEAARN Cc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12 ZINC000006623982 569075417 /nfs/dbraw/zinc/07/54/17/569075417.db2.gz GWOJMIRTAFCVOI-CVEARBPZSA-N 0 0 406.438 2.288 50 0 biogenic HEAARN CCCNC(=O)N1CCN(c2nc(C)nc3c2cnn3-c2ccc(OC)cc2)CC1 ZINC000036003076 569075506 /nfs/dbraw/zinc/07/55/06/569075506.db2.gz UTNNTHFQDYVYPE-UHFFFAOYSA-N 0 0 409.494 2.374 50 0 HEAARN NS(=O)(=O)c1ccc(CCNC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1 ZINC000006653777 569082642 /nfs/dbraw/zinc/08/26/42/569082642.db2.gz BVWHUKANEVRLJY-UHFFFAOYSA-N 0 0 410.499 2.370 50 0 HEAARN Cc1ccc2c(CC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)coc2c1 ZINC000006653835 569082649 /nfs/dbraw/zinc/08/26/49/569082649.db2.gz URQNMZPXPPJBHO-UHFFFAOYSA-N 0 0 418.453 2.427 50 0 HEAARN O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCCN1CCCC1=O ZINC000006660086 569084131 /nfs/dbraw/zinc/08/41/31/569084131.db2.gz VYGMFZVUBVQFDG-UHFFFAOYSA-N 0 0 418.877 2.443 50 0 HEAARN COCCNC(=O)[C@H]1CN(C(=O)c2ccccc2)C[C@H]1c1ccc(OC)cc1OC ZINC000036059760 569085046 /nfs/dbraw/zinc/08/50/46/569085046.db2.gz GFSWBKXTMOVSDW-PMACEKPBSA-N 0 0 412.486 2.322 50 0 HEAARN COCCCNC(=O)[C@@H]1CN(C(=O)NC(C)(C)C)C[C@H]1c1ccc(OC)cc1OC ZINC000036060661 569085325 /nfs/dbraw/zinc/08/53/25/569085325.db2.gz QVLRXWZVXYSIMT-ZWKOTPCHSA-N 0 0 421.538 2.380 50 0 HEAARN CCN(CC)C(=O)c1nn(-c2ccc(F)cc2)c(=O)n(Cc2ccccc2F)c1=O ZINC000036085505 569087717 /nfs/dbraw/zinc/08/77/17/569087717.db2.gz PTOCHOZTGLIGHU-UHFFFAOYSA-N 0 0 414.412 2.203 50 0 HEAARN CCCNC(=O)c1nn(-c2ccc(C)c(F)c2)c(=O)n(Cc2cccc(C)c2)c1=O ZINC000036088855 569088827 /nfs/dbraw/zinc/08/88/27/569088827.db2.gz QJZPOHGIFKKCKL-UHFFFAOYSA-N 0 0 410.449 2.338 50 0 HEAARN CC1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000036093672 569089556 /nfs/dbraw/zinc/08/95/56/569089556.db2.gz OXBWGJKPJMTDRZ-DQPZFDDXSA-N 0 0 408.520 2.306 50 0 HEAARN CNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(C)cc2F)c1=O ZINC000064759455 569090927 /nfs/dbraw/zinc/09/09/27/569090927.db2.gz HWLYWWNHSINAJI-UHFFFAOYSA-N 0 0 412.396 2.495 50 0 HEAARN C[C@H](C(=O)N1CCN(c2ccccn2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064775971 569093695 /nfs/dbraw/zinc/09/36/95/569093695.db2.gz TUGIYQVWNCAWAS-MRXNPFEDSA-N 0 0 416.485 2.193 50 0 HEAARN CCCOC(=O)Cn1c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2oc1=O ZINC000064818830 569101669 /nfs/dbraw/zinc/10/16/69/569101669.db2.gz GBQDHNHQEJGYIR-UHFFFAOYSA-N 0 0 420.443 2.357 50 0 HEAARN COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1 ZINC000006730499 569102948 /nfs/dbraw/zinc/10/29/48/569102948.db2.gz GDADTXKJOAYUQW-UHFFFAOYSA-N 0 0 416.499 2.084 50 0 HEAARN CC[C@@H](C(=O)N[C@H](C)C(=O)N1CCCCC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839531 569105287 /nfs/dbraw/zinc/10/52/87/569105287.db2.gz CMWHVGKHVJNQIK-QAPCUYQASA-N 0 0 423.517 2.357 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N(C)CCc1noc(COc2ccccc2C)n1 ZINC000064841749 569106858 /nfs/dbraw/zinc/10/68/58/569106858.db2.gz GWRAZIBZSYNERX-UHFFFAOYSA-N 0 0 406.464 2.425 50 0 HEAARN COc1ccc(-n2nnnc2C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000006743101 569107959 /nfs/dbraw/zinc/10/79/59/569107959.db2.gz NYRBVIAPACWPQK-UHFFFAOYSA-N 0 0 417.466 2.378 50 0 HEAARN CC(C)NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCC(C)CC1 ZINC000064846504 569108241 /nfs/dbraw/zinc/10/82/41/569108241.db2.gz OPWIGWXXFNHEHV-UHFFFAOYSA-N 0 0 421.563 2.301 50 0 HEAARN Cc1ccccc1Cn1c(=O)c2c(nc3n2CCN3Cc2ccccc2)n(C)c1=O ZINC000006749040 569108955 /nfs/dbraw/zinc/10/89/55/569108955.db2.gz DBFDLKHERNBSAN-UHFFFAOYSA-N 0 0 401.470 2.274 50 0 HEAARN CN1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)NC2CCCCC2)CC1 ZINC000064862211 569110472 /nfs/dbraw/zinc/11/04/72/569110472.db2.gz SXEOQCHUBULHTG-UHFFFAOYSA-N 0 0 406.552 2.028 50 0 HEAARN CCC(=O)N1CCC([C@@H](NC(=O)c2ccc(OC)cc2)C(=O)N[C@H](C)CC)CC1 ZINC000036210332 569111091 /nfs/dbraw/zinc/11/10/91/569111091.db2.gz KGHYZCFNFJSGRQ-FOIQADDNSA-N 0 0 403.523 2.357 50 0 HEAARN CCNC(=S)N1CCC([C@@H](NC(=O)c2ccccc2)C(=O)N[C@H](C)CC)CC1 ZINC000036214602 569112764 /nfs/dbraw/zinc/11/27/64/569112764.db2.gz GSUNXUMJUZYCMO-CRAIPNDOSA-N 0 0 404.580 2.306 50 0 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/nfs/dbraw/zinc/11/57/88/569115788.db2.gz OBMAGRHOAQFBFD-UHFFFAOYSA-N 0 0 416.503 2.002 50 0 HEAARN CCc1ccc(C(=O)N2CCN([C@@H](C(=O)NCCOC)C3CCCC3)CC2)cc1 ZINC000036251617 569119505 /nfs/dbraw/zinc/11/95/05/569119505.db2.gz OXHQBDMCLIPTAO-OAQYLSRUSA-N 0 0 401.551 2.328 50 0 HEAARN CCN(C)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000036251082 569119879 /nfs/dbraw/zinc/11/98/79/569119879.db2.gz GCGOJUVOMFLLJJ-NRFANRHFSA-N 0 0 417.550 2.499 50 0 HEAARN COc1ccc(OC)c(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)c1 ZINC000064922165 569122221 /nfs/dbraw/zinc/12/22/21/569122221.db2.gz IPGAHYCJDSPZGN-UHFFFAOYSA-N 0 0 421.519 2.065 50 0 HEAARN Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cccc1-n1nnc2cccnc21 ZINC000064925751 569122789 /nfs/dbraw/zinc/12/27/89/569122789.db2.gz MMUHIBGHGIAEGD-UHFFFAOYSA-N 0 0 416.441 2.315 50 0 HEAARN COc1cc(OC)cc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1 ZINC000006789948 569123705 /nfs/dbraw/zinc/12/37/05/569123705.db2.gz JRNRYMIAELMMKV-INIZCTEOSA-N 0 0 421.519 2.149 50 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NC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1oc(CN2CCCCC2)cc(=O)c1O ZINC000253412020 569366533 /nfs/dbraw/zinc/36/65/33/569366533.db2.gz PQVCJKJKUAMLLA-INIZCTEOSA-N 0 0 414.458 2.110 50 0 biogenic HEAARN O=C(N[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccnc(OCC2CCOCC2)c1 ZINC000253472239 569381253 /nfs/dbraw/zinc/38/12/53/569381253.db2.gz KVSVVTDOTNDZRZ-FQEVSTJZSA-N 0 0 409.486 2.418 50 0 HEAARN O=C(N[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccnc(OCC2CCOCC2)c1 ZINC000253472240 569381321 /nfs/dbraw/zinc/38/13/21/569381321.db2.gz KVSVVTDOTNDZRZ-HXUWFJFHSA-N 0 0 409.486 2.418 50 0 HEAARN CCOC(=O)Cn1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)c2ccccc21 ZINC000002366069 569388120 /nfs/dbraw/zinc/38/81/20/569388120.db2.gz QEMTVGDTZZUKHL-OVCLIPMQSA-N 0 0 402.428 2.414 50 0 HEAARN COCCNS(=O)(=O)c1ccc(C)c(-c2nnc3c4ccccc4c(C)nn23)c1 ZINC000002396883 569394509 /nfs/dbraw/zinc/39/45/09/569394509.db2.gz KAEPTCSGTQRLDQ-UHFFFAOYSA-N 0 0 411.487 2.486 50 0 HEAARN Cc1cc(C)nc(N2CCC[C@@H](C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2)n1 ZINC000225418955 569395188 /nfs/dbraw/zinc/39/51/88/569395188.db2.gz WIDNECGZKJJZKQ-QRVBRYPASA-N 0 0 407.518 2.117 50 0 biogenic HEAARN Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc3ccccc3c2)cc1 ZINC000007940835 569401747 /nfs/dbraw/zinc/40/17/47/569401747.db2.gz CIDSLRCNPKHZSA-UHFFFAOYSA-N 0 0 411.483 2.181 50 0 HEAARN CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)cc1 ZINC000012819001 569403870 /nfs/dbraw/zinc/40/38/70/569403870.db2.gz QURWQRUJGCQEOX-UHFFFAOYSA-N 0 0 423.429 2.415 50 0 HEAARN CCOCCCNc1nnc(SCC(=O)NC[C@H]2COc3ccccc3O2)s1 ZINC000012980707 569405843 /nfs/dbraw/zinc/40/58/43/569405843.db2.gz GTYPXESQLGGHBQ-ZDUSSCGKSA-N 0 0 424.548 2.425 50 0 HEAARN CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000013014654 569407358 /nfs/dbraw/zinc/40/73/58/569407358.db2.gz PRNZMJGDYRFDHT-HDICACEKSA-N 0 0 412.486 2.308 50 0 HEAARN Cc1cccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)c1 ZINC000013036814 569407613 /nfs/dbraw/zinc/40/76/13/569407613.db2.gz MCIQFBLCJJJFMG-UHFFFAOYSA-N 0 0 413.485 2.410 50 0 HEAARN COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(NC(C)=O)c2)cc1 ZINC000013040639 569407916 /nfs/dbraw/zinc/40/79/16/569407916.db2.gz CEHDVNJGSZTPDT-CYBMUJFWSA-N 0 0 405.476 2.211 50 0 HEAARN CCCCOc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000013042015 569408102 /nfs/dbraw/zinc/40/81/02/569408102.db2.gz VIRBCCGOYGOSKM-UHFFFAOYSA-N 0 0 406.504 2.494 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)s3)cc2)C[C@H](C)O1 ZINC000013114773 569409447 /nfs/dbraw/zinc/40/94/47/569409447.db2.gz JJBHWKNMDFADSS-TXEJJXNPSA-N 0 0 422.532 2.466 50 0 HEAARN Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCc3ccccc3C2)ccc1F ZINC000013371853 569413065 /nfs/dbraw/zinc/41/30/65/569413065.db2.gz VTLILGPABXHFSP-PMACEKPBSA-N 0 0 423.531 2.132 50 0 HEAARN Cc1cccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C ZINC000007953648 569413968 /nfs/dbraw/zinc/41/39/68/569413968.db2.gz BOAKIAZHGKFGLO-UHFFFAOYSA-N 0 0 403.504 2.375 50 0 HEAARN Cc1nn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2cc3sccc3n21 ZINC000019288307 569414607 /nfs/dbraw/zinc/41/46/07/569414607.db2.gz UZILXSVOWISNIL-UHFFFAOYSA-N 0 0 421.526 2.364 50 0 HEAARN CN(Cc1nc(-c2cccnc2)no1)S(=O)(=O)c1cnn(Cc2ccccc2)c1 ZINC000079017729 569424010 /nfs/dbraw/zinc/42/40/10/569424010.db2.gz WCULBTSGGRZVBT-UHFFFAOYSA-N 0 0 410.459 2.197 50 0 HEAARN O=C(Nc1ccc([S@@](=O)C(F)(F)F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000079019396 569424245 /nfs/dbraw/zinc/42/42/45/569424245.db2.gz ASTOCHPWFFPCDK-POXGOYDTSA-N 0 0 419.425 2.169 50 0 HEAARN C[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCCn1cccn1 ZINC000079069308 569426747 /nfs/dbraw/zinc/42/67/47/569426747.db2.gz AHTNNYMCNVTRGP-ZDUSSCGKSA-N 0 0 414.325 2.262 50 0 HEAARN CC(C)n1ncc2cc(S(=O)(=O)N3CSC[C@@H]3C(=O)N(C)C3CC3)ccc21 ZINC000079111059 569428088 /nfs/dbraw/zinc/42/80/88/569428088.db2.gz CKKUAMBMUBRHJZ-QGZVFWFLSA-N 0 0 408.549 2.302 50 0 HEAARN O=S(=O)(c1ccc(Cl)cc1)[C@H]1CS(=O)(=O)C[C@@H]1NCCc1ccccc1 ZINC000019797242 569430368 /nfs/dbraw/zinc/43/03/68/569430368.db2.gz FJPMKZKSCKVPCX-ROUUACIJSA-N 0 0 413.948 2.112 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)c1 ZINC000079473923 569431335 /nfs/dbraw/zinc/43/13/35/569431335.db2.gz KBZUIFBDVKZFHO-KRWDZBQOSA-N 0 0 423.517 2.499 50 0 HEAARN COc1cc(C(=O)NCCn2c(C)nc3ccc(F)cc3c2=O)cc(OC)c1OC ZINC000079493296 569432604 /nfs/dbraw/zinc/43/26/04/569432604.db2.gz UXFAFUATWAKBTR-UHFFFAOYSA-N 0 0 415.421 2.300 50 0 HEAARN Cc1cc(C)nc(N2CCC[C@@H](C(=O)N3CCN(CCc4ccccn4)CC3)C2)n1 ZINC000079495488 569432730 /nfs/dbraw/zinc/43/27/30/569432730.db2.gz MNJMJQWJZMGBRM-HXUWFJFHSA-N 0 0 408.550 2.092 50 0 HEAARN CCOC(=O)c1c(CC)[nH]nc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 ZINC000048991669 571040846 /nfs/dbraw/zinc/04/08/46/571040846.db2.gz ATBHGSRGTPXVOK-UHFFFAOYSA-N 0 0 420.535 2.277 50 0 HEAARN COc1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2N)c(OC)c1 ZINC000021576662 571041332 /nfs/dbraw/zinc/04/13/32/571041332.db2.gz JXYAZKQZMGCYLX-WFASDCNBSA-N 0 0 405.524 2.463 50 0 HEAARN CCOc1ccc(-n2ccn(CC(=O)N3CCOc4ccc(C)cc43)c(=O)c2=O)cc1 ZINC000067256078 571055779 /nfs/dbraw/zinc/05/57/79/571055779.db2.gz NIYUDJWBRIAMPH-UHFFFAOYSA-N 0 0 421.453 2.132 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)Cn1ccn(-c2ccccc2OC)c(=O)c1=O ZINC000067256498 571056228 /nfs/dbraw/zinc/05/62/28/571056228.db2.gz RITKBWFPPNJZPE-UHFFFAOYSA-N 0 0 415.833 2.309 50 0 HEAARN COc1ccc(CCNC(=O)Cc2c(C)c3c(O)cc(O)cc3oc2=O)cc1OC ZINC000008490556 571056402 /nfs/dbraw/zinc/05/64/02/571056402.db2.gz UOJVKJZEBPWZMD-UHFFFAOYSA-N 0 0 413.426 2.431 50 0 biogenic HEAARN CCOc1ccccc1-n1ccn(CC(=O)N[C@H]2CCc3ccccc32)c(=O)c1=O ZINC000067256793 571056465 /nfs/dbraw/zinc/05/64/65/571056465.db2.gz LPADFNYKEQMOKU-SFHVURJKSA-N 0 0 405.454 2.202 50 0 HEAARN CN1CCCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc32)CC1 ZINC000067262638 571061777 /nfs/dbraw/zinc/06/17/77/571061777.db2.gz SJANDIJZWKPOQV-UHFFFAOYSA-N 0 0 422.514 2.252 50 0 HEAARN Cc1cccc(C)c1NC(=O)CN(C)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O ZINC000008502401 571062543 /nfs/dbraw/zinc/06/25/43/571062543.db2.gz ZSKBWWPTAJYLQP-QHCPKHFHSA-N 0 0 422.485 2.168 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1 ZINC000038682309 571062553 /nfs/dbraw/zinc/06/25/53/571062553.db2.gz COGDFEBXOVKERH-UHFFFAOYSA-N 0 0 413.499 2.415 50 0 HEAARN CCN(Cc1ccc(OC)c(F)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O ZINC000008519846 571067766 /nfs/dbraw/zinc/06/77/66/571067766.db2.gz WBRZGOABOUYJKU-UHFFFAOYSA-N 0 0 406.435 2.028 50 0 HEAARN Cc1cc(NC(=O)COC(=O)CNC(=O)c2cccs2)n(-c2ccc(C)cc2)n1 ZINC000008539297 571075197 /nfs/dbraw/zinc/07/51/97/571075197.db2.gz DUHUTARGNDPXCM-UHFFFAOYSA-N 0 0 412.471 2.462 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 ZINC000038834504 571085451 /nfs/dbraw/zinc/08/54/51/571085451.db2.gz RNCBYTXZNPWHJU-GOSISDBHSA-N 0 0 418.471 2.419 50 0 HEAARN CC(C)c1nn2c(nc(COC(=O)CNC(=O)c3ccccc3Cl)cc2=O)s1 ZINC000008605390 571091803 /nfs/dbraw/zinc/09/18/03/571091803.db2.gz HHSPGWJMCHJOMB-UHFFFAOYSA-N 0 0 420.878 2.401 50 0 HEAARN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)NCC(=O)Nc1cc(C)ccc1C ZINC000008607586 571092677 /nfs/dbraw/zinc/09/26/77/571092677.db2.gz UGMGUXGIJMMDFT-UHFFFAOYSA-N 0 0 421.519 2.352 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)c1nn(-c2ccc(C)cc2)c(=O)n(C)c1=O ZINC000008610815 571094416 /nfs/dbraw/zinc/09/44/16/571094416.db2.gz CPOASFUODGCSOZ-UHFFFAOYSA-N 0 0 400.822 2.154 50 0 HEAARN CCc1nn(CC(=O)NCCc2ccc(OC)cc2OC)c(=O)c2cc3occc3n21 ZINC000008611160 571094766 /nfs/dbraw/zinc/09/47/66/571094766.db2.gz VZUKGSQCSBEHJA-UHFFFAOYSA-N 0 0 424.457 2.181 50 0 HEAARN CN(Cc1nc2ccccc2s1)C(=O)CSc1nnnn1C[C@@H]1CCCO1 ZINC000008724403 571107784 /nfs/dbraw/zinc/10/77/84/571107784.db2.gz XYEXYIRWWFTTHQ-LBPRGKRZSA-N 0 0 404.521 2.213 50 0 HEAARN CCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc(Cl)c2)c(=O)n1C ZINC000008725044 571107975 /nfs/dbraw/zinc/10/79/75/571107975.db2.gz SOQZLJHTPJQQCS-UHFFFAOYSA-N 0 0 400.870 2.204 50 0 HEAARN Cc1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)cc1S(=O)(=O)N(C)C ZINC000008771759 571117327 /nfs/dbraw/zinc/11/73/27/571117327.db2.gz NMPNCBYNAHLNRB-UHFFFAOYSA-N 0 0 416.455 2.369 50 0 HEAARN O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccncc3)n(C[C@H]3CCCO3)c21 ZINC000008778566 571118501 /nfs/dbraw/zinc/11/85/01/571118501.db2.gz GCOSEPKEQQBYSX-QGZVFWFLSA-N 0 0 403.442 2.176 50 0 HEAARN COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccccc3OC)[C@@H]4C2=O)c1 ZINC000008880049 571131481 /nfs/dbraw/zinc/13/14/81/571131481.db2.gz ANIUOEFJHVZHBF-OOICKAIWSA-N 0 0 420.465 2.307 50 0 biogenic HEAARN CCCCN1C(=O)C[C@@H](C(=O)NCCCN2CCOCC2)[C@@H]1c1ccc(OC)cc1 ZINC000040025425 571140304 /nfs/dbraw/zinc/14/03/04/571140304.db2.gz QCCWIXXONAUBMJ-IRLDBZIGSA-N 0 0 417.550 2.223 50 0 HEAARN O=C([C@@H]1CC(=O)Nc2cc(F)ccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000040033511 571141152 /nfs/dbraw/zinc/14/11/52/571141152.db2.gz RDMBONFVKKVWEB-QGZVFWFLSA-N 0 0 411.433 2.325 50 0 HEAARN COC(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1 ZINC000040040638 571142689 /nfs/dbraw/zinc/14/26/89/571142689.db2.gz BUXPBEDIHIPCEL-UHFFFAOYSA-N 0 0 406.442 2.491 50 0 HEAARN CCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1 ZINC000040059797 571146610 /nfs/dbraw/zinc/14/66/10/571146610.db2.gz OBNVWWQCIDFMKV-HNNXBMFYSA-N 0 0 409.508 2.278 50 0 HEAARN CCCc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1 ZINC000040069437 571149965 /nfs/dbraw/zinc/14/99/65/571149965.db2.gz AMSJNLBKPFDKDQ-HNNXBMFYSA-N 0 0 401.488 2.278 50 0 HEAARN COC(=O)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccccc1 ZINC000040070073 571151121 /nfs/dbraw/zinc/15/11/21/571151121.db2.gz NNWXORBBLOJMBS-WBVHZDCISA-N 0 0 410.426 2.189 50 0 HEAARN Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N(C)Cc3ccc4c(c3)OCCO4)c(C)c12 ZINC000040086778 571157350 /nfs/dbraw/zinc/15/73/50/571157350.db2.gz ZGCDWLFVXOCCTA-UHFFFAOYSA-N 0 0 410.474 2.241 50 0 HEAARN Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)c4ccn(C)c(=O)c4)CC3)n2)cc1 ZINC000040087131 571157656 /nfs/dbraw/zinc/15/76/56/571157656.db2.gz JLEQPVCKZIOHIM-MRXNPFEDSA-N 0 0 407.474 2.263 50 0 HEAARN CCc1ccc(Cl)c(CC)c1NC(=O)N1CCN(C(=O)CN2CCOCC2)CC1 ZINC000040103326 571163701 /nfs/dbraw/zinc/16/37/01/571163701.db2.gz XOKNGGSLSXMUAS-UHFFFAOYSA-N 0 0 422.957 2.473 50 0 HEAARN Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2cccc(N3CCNC3=O)c2)cc1 ZINC000040105290 571165945 /nfs/dbraw/zinc/16/59/45/571165945.db2.gz UFAUCVWLRNXGJN-OAQYLSRUSA-N 0 0 408.502 2.328 50 0 HEAARN CSc1nc2nc(C)c(CC(=O)NCc3ccnc(-n4ccnc4C)c3)c(C)n2n1 ZINC000040114445 571172114 /nfs/dbraw/zinc/17/21/14/571172114.db2.gz WABXDXHLEHFYOP-UHFFFAOYSA-N 0 0 422.518 2.211 50 0 HEAARN C[C@@H]1CN(C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)C[C@@H](C)O1 ZINC000008948613 571172509 /nfs/dbraw/zinc/17/25/09/571172509.db2.gz SRZZXDUGERGZOP-DOQJBMMISA-N 0 0 401.507 2.387 50 0 HEAARN Cc1ccc(-n2cnnn2)cc1NC(=O)N[C@H](CN1CCCC1=O)c1ccccc1 ZINC000040120592 571176610 /nfs/dbraw/zinc/17/66/10/571176610.db2.gz KXSIFTSGIKVCOF-LJQANCHMSA-N 0 0 405.462 2.456 50 0 HEAARN CC(=O)Nc1cccc(-n2nnnc2S[C@@H](C)c2nnnn2-c2ccccc2)c1 ZINC000040127901 571179470 /nfs/dbraw/zinc/17/94/70/571179470.db2.gz XJOIPOBTLKFADU-LBPRGKRZSA-N 0 0 407.463 2.450 50 0 HEAARN Cc1cc(C)n2nc(CC(=O)N3CCN(Cc4ccc(Cl)s4)CC3)nc2n1 ZINC000040130614 571182529 /nfs/dbraw/zinc/18/25/29/571182529.db2.gz MXLMWLOUJIWNSC-UHFFFAOYSA-N 0 0 404.927 2.343 50 0 HEAARN Cc1occc1C(=O)Nc1nc(CC(=O)NCCc2nnc3ccccn32)cs1 ZINC000040131454 571183817 /nfs/dbraw/zinc/18/38/17/571183817.db2.gz FEUUXOXRZAZWAY-UHFFFAOYSA-N 0 0 410.459 2.241 50 0 HEAARN CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C1 ZINC000040133563 571186307 /nfs/dbraw/zinc/18/63/07/571186307.db2.gz YGLJMYYLZBLQJM-SFHVURJKSA-N 0 0 421.563 2.242 50 0 HEAARN O=C(c1ccccc1-n1cnnn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000069063407 571188065 /nfs/dbraw/zinc/18/80/65/571188065.db2.gz SJGAPXRNKULWFR-UHFFFAOYSA-N 0 0 403.368 2.039 50 0 HEAARN CCOC(=O)C[C@@H](c1ccccc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000040139349 571189160 /nfs/dbraw/zinc/18/91/60/571189160.db2.gz IQECXZSTJFMCRX-IBGZPJMESA-N 0 0 410.536 2.012 50 0 HEAARN CCCCCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1I ZINC000040140071 571191115 /nfs/dbraw/zinc/19/11/15/571191115.db2.gz 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ZINC000026428185 558660762 /nfs/dbraw/zinc/66/07/62/558660762.db2.gz HXKWEWBTMHIJAX-ZDUSSCGKSA-N 0 0 415.475 2.293 50 0 HEAARN COc1ccc(NC(=O)c2ccc(COC(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000011010887 558662106 /nfs/dbraw/zinc/66/21/06/558662106.db2.gz LWSMMZIVOQBEQP-MRXNPFEDSA-N 0 0 403.456 2.425 50 0 HEAARN CS(=O)(=O)Nc1cccc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)c1 ZINC000014641792 558662662 /nfs/dbraw/zinc/66/26/62/558662662.db2.gz LQOKEHCQSVVGSK-UHFFFAOYSA-N 0 0 407.835 2.076 50 0 HEAARN Cc1cc(N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)nc(C(C)C)n1 ZINC000026556821 558663214 /nfs/dbraw/zinc/66/32/14/558663214.db2.gz XWEZDCCHZIGQII-YWZLYKJASA-N 0 0 403.552 2.011 50 0 HEAARN CC(C)CN1C[C@@H](OCc2ccccc2F)CN(C(=O)c2cnccn2)CC1=O ZINC000014731535 558665468 /nfs/dbraw/zinc/66/54/68/558665468.db2.gz XDFLIWVEFZMXOR-QGZVFWFLSA-N 0 0 400.454 2.142 50 0 HEAARN Cc1noc(C)c1CO[C@H]1CN(Cc2ccc(CO)o2)CC(=O)N(CC(C)C)C1 ZINC000014741295 558666978 /nfs/dbraw/zinc/66/69/78/558666978.db2.gz YWRCORAGVIKUEQ-IBGZPJMESA-N 0 0 405.495 2.262 50 0 HEAARN COCCN1C(=O)N(C(C)C)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2 ZINC000014755892 558672063 /nfs/dbraw/zinc/67/20/63/558672063.db2.gz TXVWENKYFCWEKL-UHFFFAOYSA-N 0 0 413.522 2.227 50 0 HEAARN COc1ccc(CN2CCN([C@H](C)C(=O)Nc3sccc3C(N)=O)CC2)cc1F ZINC000027541988 558674483 /nfs/dbraw/zinc/67/44/83/558674483.db2.gz DTIKKTSIXUNAHE-CYBMUJFWSA-N 0 0 420.510 2.140 50 0 HEAARN COCCCN1C(=O)C[C@@](CC(=O)NCc2cccs2)(c2ccccc2)C1=O ZINC000014878655 558675154 /nfs/dbraw/zinc/67/51/54/558675154.db2.gz NNMMFKOOXHGACD-NRFANRHFSA-N 0 0 400.500 2.488 50 0 HEAARN Cc1cc(C(=O)N2CCC[C@@H](COc3ccc(CN4CCOCC4)cc3)C2)n(C)n1 ZINC000014884509 558677218 /nfs/dbraw/zinc/67/72/18/558677218.db2.gz NGMGZWRHUROUME-HXUWFJFHSA-N 0 0 412.534 2.492 50 0 HEAARN CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CCCn2cncn2)CC1 ZINC000014951363 558681335 /nfs/dbraw/zinc/68/13/35/558681335.db2.gz HNRSJZCGZBZKLJ-UHFFFAOYSA-N 0 0 414.506 2.482 50 0 HEAARN CN(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000028042457 558690120 /nfs/dbraw/zinc/69/01/20/558690120.db2.gz XRCJTMYXWNYBDR-UHFFFAOYSA-N 0 0 424.422 2.053 50 0 HEAARN Cc1cc(C)nc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000028493396 558701589 /nfs/dbraw/zinc/70/15/89/558701589.db2.gz SGIGIWSFESKSQL-UHFFFAOYSA-N 0 0 400.504 2.259 50 0 HEAARN CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cccnc2N2CCCC2)cc1 ZINC000028794670 558704795 /nfs/dbraw/zinc/70/47/95/558704795.db2.gz VDYXAILXXMDIPT-UHFFFAOYSA-N 0 0 416.547 2.440 50 0 HEAARN COc1ccc([C@H](CNC(=O)c2cnc3cc(C)nn3c2C)N2CCOCC2)cc1 ZINC000028843994 558705795 /nfs/dbraw/zinc/70/57/95/558705795.db2.gz SNKFQWHLMOEKKB-FQEVSTJZSA-N 0 0 409.490 2.158 50 0 HEAARN CCC(=O)[C@@H]1CCCN(C(=O)c2cccc(OC3CCN(S(C)(=O)=O)CC3)c2)C1 ZINC000015065080 558708103 /nfs/dbraw/zinc/70/81/03/558708103.db2.gz SCLUVUFFCJPYTQ-QGZVFWFLSA-N 0 0 422.547 2.321 50 0 HEAARN COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@@H]2c2cccnc2)c1 ZINC000029188307 558711371 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0 HEAARN CCC(=O)c1ccc(OCC(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000029666835 558718432 /nfs/dbraw/zinc/71/84/32/558718432.db2.gz YJBMCKJLVDXDLR-UHFFFAOYSA-N 0 0 424.453 2.371 50 0 HEAARN CCCCOCCN(C(=O)CN(C)S(C)(=O)=O)c1ccc(Br)cc1 ZINC000072288260 558719641 /nfs/dbraw/zinc/71/96/41/558719641.db2.gz KQXPJNDMIPIJQU-UHFFFAOYSA-N 0 0 421.357 2.490 50 0 HEAARN O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCC[C@@H](O)C(F)(F)F ZINC000072288846 558720836 /nfs/dbraw/zinc/72/08/36/558720836.db2.gz ZOFNVUSHEXPHMT-GFCCVEGCSA-N 0 0 403.426 2.156 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cccc(NC(N)=O)c2)cc1 ZINC000015097965 558722423 /nfs/dbraw/zinc/72/24/23/558722423.db2.gz CECJZQWWNJBHHO-UHFFFAOYSA-N 0 0 404.492 2.138 50 0 HEAARN Cn1c2nc3n(cc(COc4ccccc4)n3Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000015109603 558723573 /nfs/dbraw/zinc/72/35/73/558723573.db2.gz GMRDRRKGGQUQIZ-UHFFFAOYSA-N 0 0 415.453 2.314 50 0 HEAARN Cc1ccc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1C ZINC000004569160 558736856 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COc1ccccc1CNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000016182541 558775577 /nfs/dbraw/zinc/77/55/77/558775577.db2.gz LLXNNWREJCTSCQ-UHFFFAOYSA-N 0 0 421.544 2.203 50 0 HEAARN COCCn1ccc2c(OCC(=O)Nc3ccc4c(c3)OCCO4)cccc2c1=O ZINC000004584304 558778590 /nfs/dbraw/zinc/77/85/90/558778590.db2.gz HYZHVEFFQGPSMF-UHFFFAOYSA-N 0 0 410.426 2.437 50 0 HEAARN CC(C)COc1ccc(CC2C(=O)N=C(NCCCN3CCOCC3)NC2=O)cc1 ZINC000004844736 558781016 /nfs/dbraw/zinc/78/10/16/558781016.db2.gz IJNNUJNEXFEDAD-UHFFFAOYSA-N 0 0 416.522 2.235 50 0 HEAARN O=C(c1cccc(F)c1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1 ZINC000004586341 558783201 /nfs/dbraw/zinc/78/32/01/558783201.db2.gz BGOUAIDWSQGUNW-UHFFFAOYSA-N 0 0 404.463 2.479 50 0 HEAARN C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000034857672 558785291 /nfs/dbraw/zinc/78/52/91/558785291.db2.gz AQBVPUYZXMOUCG-GOSISDBHSA-N 0 0 413.543 2.112 50 0 HEAARN CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C ZINC000034859786 558785694 /nfs/dbraw/zinc/78/56/94/558785694.db2.gz CSQVXYCKGYLNAV-UHFFFAOYSA-N 0 0 421.494 2.162 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NCCC1=CCCCC1 ZINC000034886188 558786690 /nfs/dbraw/zinc/78/66/90/558786690.db2.gz CZAUCYJJXRWOFN-UHFFFAOYSA-N 0 0 405.564 2.141 50 0 HEAARN Cc1occc1-c1nnc(SCC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1N ZINC000034889464 558786933 /nfs/dbraw/zinc/78/69/33/558786933.db2.gz BYWLMOYGAZJADU-UHIISALHSA-N 0 0 406.512 2.303 50 0 HEAARN COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3[C@H](C)CCC[C@H]3C)=C2)cc1OC ZINC000035312636 558789735 /nfs/dbraw/zinc/78/97/35/558789735.db2.gz MNXUHNCCQKJRSN-ZIAGYGMSSA-N 0 0 421.519 2.357 50 0 HEAARN COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 ZINC000035354326 558790301 /nfs/dbraw/zinc/79/03/01/558790301.db2.gz MIQYLMUJRZFSDM-UHFFFAOYSA-N 0 0 417.531 2.203 50 0 HEAARN CN1CCN(S(=O)(=O)c2ccc(SCC(=O)NC3CCCCC3)cc2)CC1 ZINC000035360213 558790661 /nfs/dbraw/zinc/79/06/61/558790661.db2.gz ISPMKCAODWVERD-UHFFFAOYSA-N 0 0 411.593 2.164 50 0 HEAARN CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1 ZINC000016577615 558796280 /nfs/dbraw/zinc/79/62/80/558796280.db2.gz BCQGTFFXCWKNAL-UHFFFAOYSA-N 0 0 417.531 2.444 50 0 HEAARN CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)NC(=O)CO3)C1=O ZINC000016619009 558796792 /nfs/dbraw/zinc/79/67/92/558796792.db2.gz QVULMZQTELYBGK-NRFANRHFSA-N 0 0 411.389 2.197 50 0 HEAARN Cc1ccc(-c2csc3ncc(C(=O)NCCCN4CCOCC4)c(=O)n23)cc1 ZINC000016626776 558797234 /nfs/dbraw/zinc/79/72/34/558797234.db2.gz DYCWZNJAGMSYMY-UHFFFAOYSA-N 0 0 412.515 2.184 50 0 HEAARN O=C1CCCCN1c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 ZINC000036081927 558797517 /nfs/dbraw/zinc/79/75/17/558797517.db2.gz MTFVPRAZLSEGAG-UHFFFAOYSA-N 0 0 400.504 2.109 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000016648563 558797674 /nfs/dbraw/zinc/79/76/74/558797674.db2.gz DZFVOLRYJJCCRP-UHFFFAOYSA-N 0 0 401.532 2.218 50 0 HEAARN Cn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1coc2ccccc2c1=O ZINC000100859783 558799030 /nfs/dbraw/zinc/79/90/30/558799030.db2.gz JTPMUXIBFTWGGA-VXPUYCOJSA-N 0 0 414.464 2.491 50 0 HEAARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)[C@H](C)C2=O)cc1OC ZINC000037522794 558805526 /nfs/dbraw/zinc/80/55/26/558805526.db2.gz VSBVZJJMTHOSNW-CYBMUJFWSA-N 0 0 408.451 2.269 50 0 HEAARN COc1ccc(-n2c(COc3ccc4c(c3)OCO4)nnc2SCC(N)=O)cc1 ZINC000016754163 558805536 /nfs/dbraw/zinc/80/55/36/558805536.db2.gz BKOWQGNOKYQJJH-UHFFFAOYSA-N 0 0 414.443 2.161 50 0 HEAARN COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)cc(OC)c1 ZINC000037641247 558806287 /nfs/dbraw/zinc/80/62/87/558806287.db2.gz NVHODPDGIAIPHZ-NXWNEQKCSA-N 0 0 410.426 2.218 50 0 HEAARN CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C(=O)O[C@H](C)C(=O)NC(=O)NC1CCCC1)(C3)C2 ZINC000016826925 558807980 /nfs/dbraw/zinc/80/79/80/558807980.db2.gz HYXHUBJTDIODPU-CLKFMRDTSA-N 0 0 419.522 2.162 50 0 HEAARN COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1 ZINC000017068442 558813491 /nfs/dbraw/zinc/81/34/91/558813491.db2.gz LSJMMLLXKKXINS-UHFFFAOYSA-N 0 0 407.467 2.050 50 0 HEAARN Cc1nn(C)c(C)c1CN(C)CC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 ZINC000017082740 558814966 /nfs/dbraw/zinc/81/49/66/558814966.db2.gz KPSUDMXLDKBGFK-NSHDSACASA-N 0 0 403.552 2.393 50 0 HEAARN O=C(Cn1nc(Br)nc1Br)Nc1cccc2nsnc21 ZINC000017193873 558825427 /nfs/dbraw/zinc/82/54/27/558825427.db2.gz SPHGIWHXZNEFQE-UHFFFAOYSA-N 0 0 418.074 2.447 50 0 HEAARN O=C(NCc1ccncc1)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000033325364 558827869 /nfs/dbraw/zinc/82/78/69/558827869.db2.gz NIPUYVFHNKAAKI-AWEZNQCLSA-N 0 0 402.501 2.296 50 0 HEAARN CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)c2ccccc2C1=O ZINC000010630931 558830661 /nfs/dbraw/zinc/83/06/61/558830661.db2.gz MOMDXIQWLZLIKQ-UHFFFAOYSA-N 0 0 419.359 2.399 50 0 HEAARN CN1c2ccsc2C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc21 ZINC000498035595 558831719 /nfs/dbraw/zinc/83/17/19/558831719.db2.gz YRDHKIFCGOZTGD-UHFFFAOYSA-N 0 0 416.488 2.287 50 0 in-vitro HEAARN CC(C)OCCCNC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000004598140 558834156 /nfs/dbraw/zinc/83/41/56/558834156.db2.gz ATCFJJCZUAHGSK-UHFFFAOYSA-N 0 0 401.507 2.428 50 0 HEAARN O=C1C=C(CCC2=CC(=O)C(Br)=CC2=O)C(=O)C=C1Br ZINC000000988487 558835858 /nfs/dbraw/zinc/83/58/58/558835858.db2.gz OSCKNEPLSIXROL-UHFFFAOYSA-N 0 0 400.022 2.481 50 0 HEAARN CCOC(=O)N1CCN(C(=O)Cc2c(C)nc3nc(-c4ccccc4)nn3c2C)CC1 ZINC000046023767 558839084 /nfs/dbraw/zinc/83/90/84/558839084.db2.gz JUJXYMRRZIEBOS-UHFFFAOYSA-N 0 0 422.489 2.251 50 0 HEAARN CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C ZINC000033028080 558851621 /nfs/dbraw/zinc/85/16/21/558851621.db2.gz IIAHZLGHUOBTJM-UHFFFAOYSA-N 0 0 413.474 2.495 50 0 HEAARN COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 ZINC000033028889 558852017 /nfs/dbraw/zinc/85/20/17/558852017.db2.gz ZOIOBSAZXMAFPE-GOSISDBHSA-N 0 0 418.515 2.278 50 0 HEAARN Cc1cccc(OC[C@H](O)CN2CCN(C[C@@H](O)COc3cccc(C)c3)CC2)c1 ZINC000019229498 558853638 /nfs/dbraw/zinc/85/36/38/558853638.db2.gz JBFGKRYGGJZGTH-FGZHOGPDSA-N 0 0 414.546 2.101 50 0 HEAARN O=C(CNc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000011121664 558853643 /nfs/dbraw/zinc/85/36/43/558853643.db2.gz FYKFMDZGDFWZED-UHFFFAOYSA-N 0 0 417.506 2.259 50 0 HEAARN COc1ccccc1CCNC(=O)CN1c2ccccc2C(=O)N2CCC[C@H]2C1=O ZINC000072325145 558861791 /nfs/dbraw/zinc/86/17/91/558861791.db2.gz IZJFJKBSVMGRBG-IBGZPJMESA-N 0 0 407.470 2.005 50 0 biogenic HEAARN COc1ccc2c(C)c(CC(=O)NCc3nnc4ccccn43)c(=O)oc2c1OC ZINC000072325820 558862436 /nfs/dbraw/zinc/86/24/36/558862436.db2.gz FGJTUUDGEPEVSA-UHFFFAOYSA-N 0 0 408.414 2.020 50 0 biogenic HEAARN NC(=O)C1CCN(c2c(C(=O)N3CCSCC3)cnc3ccc(F)cc32)CC1 ZINC000072328408 558863776 /nfs/dbraw/zinc/86/37/76/558863776.db2.gz BVQDJQZJRVJMJW-UHFFFAOYSA-N 0 0 402.495 2.265 50 0 HEAARN S=C(Nc1ccccc1)N1CCNC2NCCN(C(=S)Nc3ccccc3)C21 ZINC000019324663 558867751 /nfs/dbraw/zinc/86/77/51/558867751.db2.gz ZJROZEBKNRWLKA-UHFFFAOYSA-N 0 0 412.588 2.243 50 0 HEAARN O=C(C1CCCCC1)N1CCC[C@@H]1C(=O)N1CCCN(C(=O)C(F)(F)F)CC1 ZINC000055089883 558872078 /nfs/dbraw/zinc/87/20/78/558872078.db2.gz VLHBANMBRYZPPE-OAHLLOKOSA-N 0 0 403.445 2.181 50 0 HEAARN CN(Cc1ccon1)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 ZINC000055108297 558872865 /nfs/dbraw/zinc/87/28/65/558872865.db2.gz XKEPKMILTPXNCK-INIZCTEOSA-N 0 0 410.396 2.043 50 0 HEAARN COCCCn1c(CN2CCC[C@H](C(=O)c3ccccc3)C2)cnc1S(C)(=O)=O ZINC000055183335 558875358 /nfs/dbraw/zinc/87/53/58/558875358.db2.gz QYKXPISIOZFDCB-SFHVURJKSA-N 0 0 419.547 2.418 50 0 HEAARN CCOC(=O)CNC(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccccc3)s2)C1 ZINC000033113521 558875475 /nfs/dbraw/zinc/87/54/75/558875475.db2.gz PIJVLPYCSHLDNJ-CYBMUJFWSA-N 0 0 417.491 2.243 50 0 HEAARN CCOC(=O)c1cc(C)n(CC(=O)OCC(=O)c2ccc(CNC(C)=O)s2)c1C ZINC000019357760 558875889 /nfs/dbraw/zinc/87/58/89/558875889.db2.gz ODACFTCPLTYISS-UHFFFAOYSA-N 0 0 420.487 2.405 50 0 HEAARN CCS(=O)(=O)c1ncc(CN2CCN(c3ccccc3)C[C@@H]2C)n1CCOC ZINC000055243537 558877013 /nfs/dbraw/zinc/87/70/13/558877013.db2.gz HXSKAUHVQBGOTO-KRWDZBQOSA-N 0 0 406.552 2.034 50 0 HEAARN O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F ZINC000033115940 558877377 /nfs/dbraw/zinc/87/73/77/558877377.db2.gz FREZJTLSFXVLHI-UHFFFAOYSA-N 0 0 400.385 2.426 50 0 HEAARN CCc1cc(CNC(=O)C[C@H]2C(=O)NCCN2Cc2ccccc2C(F)(F)F)on1 ZINC000055254153 558877640 /nfs/dbraw/zinc/87/76/40/558877640.db2.gz BJOFFABXZHCURN-KRWDZBQOSA-N 0 0 424.423 2.263 50 0 HEAARN COc1ccc(/C=C/c2onc(C)c2NC(C)=O)cc1S(=O)(=O)N1CCOCC1 ZINC000033121763 558878557 /nfs/dbraw/zinc/87/85/57/558878557.db2.gz KAHPTFKZXGXXBK-FNORWQNLSA-N 0 0 421.475 2.141 50 0 HEAARN CN(Cc1cccnc1)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1 ZINC000055306765 558878908 /nfs/dbraw/zinc/87/89/08/558878908.db2.gz BHDWXVLAGJQHIS-GOSISDBHSA-N 0 0 404.873 2.223 50 0 HEAARN O=C(CC(=O)NC12CC3CC(CC(C3)C1)C2)NCCc1nc(-c2ccccn2)no1 ZINC000055368949 558880093 /nfs/dbraw/zinc/88/00/93/558880093.db2.gz ODOVFZKNRODYDO-UHFFFAOYSA-N 0 0 409.490 2.265 50 0 HEAARN COc1cc[nH]c(=NNC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000069982373 558890210 /nfs/dbraw/zinc/89/02/10/558890210.db2.gz UEDOUDDBPZTNMQ-UHFFFAOYSA-N 0 0 423.395 2.500 50 0 HEAARN COc1ccc(-c2cnc(NC(=O)COCC(=O)N3CCC(C)CC3)n2C)cc1 ZINC000004679068 558890318 /nfs/dbraw/zinc/89/03/18/558890318.db2.gz PCHGFZJGJYSORI-UHFFFAOYSA-N 0 0 400.479 2.309 50 0 HEAARN O=C([C@@H]1C[C@H]1c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000057993034 558893266 /nfs/dbraw/zinc/89/32/66/558893266.db2.gz IZAVDLODVJWJNS-JKSUJKDBSA-N 0 0 405.907 2.372 50 0 HEAARN Cc1cc(NC(=O)C2CCN(Cc3ccc(S(=O)(=O)N4CCCC4)o3)CC2)no1 ZINC000058018955 558895930 /nfs/dbraw/zinc/89/59/30/558895930.db2.gz CTFVVJIMQWNSOI-UHFFFAOYSA-N 0 0 422.507 2.211 50 0 HEAARN O=C(Nc1cccc(N2CCS(=O)(=O)CC2)c1)c1cncc(Br)c1 ZINC000058062895 558897529 /nfs/dbraw/zinc/89/75/29/558897529.db2.gz DSFYNGSKCLXMHR-UHFFFAOYSA-N 0 0 410.293 2.331 50 0 HEAARN O=C(c1cccc(CS(=O)(=O)c2nnnn2-c2ccccc2)c1)N1CCCCC1 ZINC000058101990 558899044 /nfs/dbraw/zinc/89/90/44/558899044.db2.gz SAFNAVJVGZHLGJ-UHFFFAOYSA-N 0 0 411.487 2.262 50 0 HEAARN CCOC(=O)C[C@H](NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccc(OC)cc1 ZINC000004690269 558899799 /nfs/dbraw/zinc/89/97/99/558899799.db2.gz WGMHMUNVQZYDEN-SFHVURJKSA-N 0 0 409.446 2.159 50 0 HEAARN Nc1c(C(=O)NCc2ccccc2)nsc1C(=O)NCc1ccc2c(c1)OCO2 ZINC000033171827 558900519 /nfs/dbraw/zinc/90/05/19/558900519.db2.gz XVWQPZKFAWWZOH-UHFFFAOYSA-N 0 0 410.455 2.314 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCCN(C[C@H](O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000058156433 558903023 /nfs/dbraw/zinc/90/30/23/558903023.db2.gz XASGEJYDBMIYFC-IBGZPJMESA-N 0 0 418.515 2.154 50 0 HEAARN Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NCc4ccco4)n3)n2)cc1C ZINC000033170062 558903401 /nfs/dbraw/zinc/90/34/01/558903401.db2.gz ZQQOVLZKXNQSOF-UHFFFAOYSA-N 0 0 405.414 2.481 50 0 HEAARN O=C(CN1CCN(c2cccc(Cl)c2)CC1)NC[C@H]1COc2ccccc2O1 ZINC000058175376 558909193 /nfs/dbraw/zinc/90/91/93/558909193.db2.gz KFBMSUYKFFYJQX-SFHVURJKSA-N 0 0 401.894 2.418 50 0 HEAARN CCOC(=O)c1cc2cc(NC(=O)NCCC(=O)N3CCOCC3)ccc2s1 ZINC000058214265 558912433 /nfs/dbraw/zinc/91/24/33/558912433.db2.gz UVHHSXJGUNJUKI-UHFFFAOYSA-N 0 0 405.476 2.448 50 0 HEAARN COc1ccccc1CNc1nc(NCc2ccccc2OC)n(S(C)(=O)=O)n1 ZINC000004703226 558912936 /nfs/dbraw/zinc/91/29/36/558912936.db2.gz RUDXNPGGXFNTOV-UHFFFAOYSA-N 0 0 417.491 2.327 50 0 HEAARN CCN1C(=O)c2cc(C(=O)N3CCCCCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000033249951 558919029 /nfs/dbraw/zinc/91/90/29/558919029.db2.gz NWRXWFPZVNUWMQ-JOCHJYFZSA-N 0 0 415.538 2.193 50 0 HEAARN Cc1csc(CCCCNC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)n1 ZINC000058354869 558921058 /nfs/dbraw/zinc/92/10/58/558921058.db2.gz WNPZXBRCZQNRGV-UHFFFAOYSA-N 0 0 414.531 2.447 50 0 HEAARN CC(C)N(C1CCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000058391018 558923336 /nfs/dbraw/zinc/92/33/36/558923336.db2.gz OFZZLSUWSPQCAF-UHFFFAOYSA-N 0 0 416.565 2.049 50 0 HEAARN CCN(CC)S(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1 ZINC000058419707 558925689 /nfs/dbraw/zinc/92/56/89/558925689.db2.gz SCFIKIUTHYBRND-ZDUSSCGKSA-N 0 0 420.938 2.010 50 0 HEAARN O=C(c1ccc(F)cc1Cl)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 ZINC000072115800 558926674 /nfs/dbraw/zinc/92/66/74/558926674.db2.gz QCJJIAJHDRSNHT-UHFFFAOYSA-N 0 0 405.861 2.068 50 0 HEAARN CCn1c2ccccc2nc(SCC(=O)N2CCN(c3ccccn3)CC2)c1=O ZINC000033259780 558928606 /nfs/dbraw/zinc/92/86/06/558928606.db2.gz HNDSTSHJZPXSSC-UHFFFAOYSA-N 0 0 409.515 2.252 50 0 HEAARN CC(=O)c1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000096381097 558928741 /nfs/dbraw/zinc/92/87/41/558928741.db2.gz ZHXWXULTJQOYBN-UHFFFAOYSA-N 0 0 413.904 2.389 50 0 HEAARN CC(C)(CO)NC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000072143344 558929453 /nfs/dbraw/zinc/92/94/53/558929453.db2.gz NPXARYGSPVSPCY-HXUWFJFHSA-N 0 0 411.502 2.057 50 0 HEAARN COc1cccc(-c2ccc(=O)n(CC(=O)Nc3ccc(Cn4cncn4)cc3)n2)c1 ZINC000072400744 558934618 /nfs/dbraw/zinc/93/46/18/558934618.db2.gz WKBFLLKUGIWWBE-UHFFFAOYSA-N 0 0 416.441 2.197 50 0 HEAARN CC(C)CN1C[C@H](C(=O)Nc2ccc(-n3cc(Br)cn3)nc2)CC1=O ZINC000072400563 558935067 /nfs/dbraw/zinc/93/50/67/558935067.db2.gz UZJHEYRBMKAQPH-GFCCVEGCSA-N 0 0 406.284 2.473 50 0 HEAARN CSCCc1[nH]c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1C ZINC000004632331 558944681 /nfs/dbraw/zinc/94/46/81/558944681.db2.gz RZHFTEXMKCLBQJ-UHFFFAOYSA-N 0 0 400.551 2.002 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)N[C@H]3CCOC(C)(C)C3)n2)cc1OC ZINC000061718962 558946269 /nfs/dbraw/zinc/94/62/69/558946269.db2.gz PGDXRITYLDCHQT-HNNXBMFYSA-N 0 0 401.463 2.001 50 0 HEAARN Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC(C)C)CC4)c3CO2)cc1 ZINC000097943686 558948148 /nfs/dbraw/zinc/94/81/48/558948148.db2.gz QGHYWYXUFWYFMU-LJQANCHMSA-N 0 0 411.506 2.235 50 0 HEAARN CCOC(=O)c1noc2nc(C)n([C@@H](C)C(=O)N3CCCc4ccccc43)c(=O)c12 ZINC000033059533 558951931 /nfs/dbraw/zinc/95/19/31/558951931.db2.gz GZXPFYSRUXMREI-LBPRGKRZSA-N 0 0 410.430 2.410 50 0 HEAARN O=C(CCc1nc(CS(=O)(=O)c2ccc(F)cc2)no1)NCCc1ccco1 ZINC000033062995 558956427 /nfs/dbraw/zinc/95/64/27/558956427.db2.gz ZQXZWOXFDUBEEY-UHFFFAOYSA-N 0 0 407.423 2.067 50 0 HEAARN CC[C@H](C)CC(=O)N1CCC2(CC1)Nc1ccccc1N(CC(=O)N(C)C)C2=O ZINC000063846890 558959480 /nfs/dbraw/zinc/95/94/80/558959480.db2.gz OFWQIQIIGAMOIZ-INIZCTEOSA-N 0 0 400.523 2.331 50 0 HEAARN COc1ccccc1-n1cc(CNC(=O)c2ccccc2N2CCC(=O)NC2=O)cn1 ZINC000063885157 558960948 /nfs/dbraw/zinc/96/09/48/558960948.db2.gz MHNOLUDBHREQJF-UHFFFAOYSA-N 0 0 419.441 2.257 50 0 HEAARN CCCc1ccc(S(=O)(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)cc1 ZINC000064893324 558966618 /nfs/dbraw/zinc/96/66/18/558966618.db2.gz VSEFBUJGXQBPND-UHFFFAOYSA-N 0 0 416.547 2.356 50 0 HEAARN CCC(CC)C(=O)N1CCc2c(c(C(=O)NCc3ccc4c(c3)OCO4)nn2C)C1 ZINC000064893091 558966639 /nfs/dbraw/zinc/96/66/39/558966639.db2.gz DCTLASWISAXELL-UHFFFAOYSA-N 0 0 412.490 2.400 50 0 HEAARN O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)o1)N1CCC2(CC1)OCCO2 ZINC000033263921 558969136 /nfs/dbraw/zinc/96/91/36/558969136.db2.gz SNHCYGBGHXKPMW-UHFFFAOYSA-N 0 0 408.354 2.481 50 0 HEAARN CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C1CCN(S(C)(=O)=O)CC1 ZINC000065363759 558974826 /nfs/dbraw/zinc/97/48/26/558974826.db2.gz MSLDVMUBVMDGOC-UHFFFAOYSA-N 0 0 412.899 2.020 50 0 HEAARN CCS(=O)(=O)N1CCC(C(=O)N(C)Cc2nc(-c3ccccc3C)no2)CC1 ZINC000065364820 558975987 /nfs/dbraw/zinc/97/59/87/558975987.db2.gz OFHHSOHUOWVFQX-UHFFFAOYSA-N 0 0 406.508 2.065 50 0 HEAARN Cc1nn(-c2ccc(N3CCOCC3)nn2)c2c1[C@@H](c1ccc(F)cc1)CC(=O)N2 ZINC000065364940 558975991 /nfs/dbraw/zinc/97/59/91/558975991.db2.gz WMTZQGREMKYCEN-MRXNPFEDSA-N 0 0 408.437 2.421 50 0 HEAARN CSc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1C(=O)N1CCOCC1 ZINC000065365633 558976660 /nfs/dbraw/zinc/97/66/60/558976660.db2.gz WUJZPZNFPCBWGK-UHFFFAOYSA-N 0 0 424.519 2.499 50 0 HEAARN O=S(=O)(NCCNc1cc(-n2cccn2)ncn1)c1ccccc1C(F)(F)F ZINC000065365925 558976696 /nfs/dbraw/zinc/97/66/96/558976696.db2.gz ZXCNNRKREHAEAE-UHFFFAOYSA-N 0 0 412.397 2.072 50 0 HEAARN COC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccccc1OCC(=O)N1CCCCC1 ZINC000096602300 558981387 /nfs/dbraw/zinc/98/13/87/558981387.db2.gz WMLUVCXXNQNTTF-GOSISDBHSA-N 0 0 403.504 2.044 50 0 HEAARN 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C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1F)C(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000103441938 560842302 /nfs/dbraw/zinc/84/23/02/560842302.db2.gz OANDLCWUFZXDSF-KKUMJFAQSA-N 0 0 414.499 2.215 50 0 HEAARN Nc1c(Cl)cccc1C(=O)OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 ZINC000024536454 560844460 /nfs/dbraw/zinc/84/44/60/560844460.db2.gz PJIBNLUUTVJHID-CQSZACIVSA-N 0 0 420.874 2.423 50 0 HEAARN COc1ccc(NC(=O)Cn2ncn3nc(-c4cccs4)cc3c2=O)cc1OC ZINC000051316852 560856902 /nfs/dbraw/zinc/85/69/02/560856902.db2.gz WIWYQWQAMGNIRX-UHFFFAOYSA-N 0 0 411.443 2.275 50 0 HEAARN Cc1nn(CC(C)C)c(C)c1CC(=O)O[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000018385154 560876162 /nfs/dbraw/zinc/87/61/62/560876162.db2.gz BGIAVJFXNFBZES-CQSZACIVSA-N 0 0 413.478 2.438 50 0 HEAARN COc1ccc(OC)c2c1CN(CN1C(=O)[C@@H](C)N(c3ccccc3)C1=O)C[C@@H]2O ZINC000105628715 560876401 /nfs/dbraw/zinc/87/64/01/560876401.db2.gz PJJLUIDIDNSOLE-PBHICJAKSA-N 0 0 411.458 2.368 50 0 HEAARN Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)N[C@H](C)c1ccco1 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HEAARN COc1ccccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O ZINC000049409222 568449569 /nfs/dbraw/zinc/44/95/69/568449569.db2.gz QDPWEEKJPPBJSX-UHFFFAOYSA-N 0 0 419.503 2.060 50 0 HEAARN O=C(Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O)Nc1ccc(F)cc1F ZINC000049421692 568450657 /nfs/dbraw/zinc/45/06/57/568450657.db2.gz PGDXKJQSLBABTN-UHFFFAOYSA-N 0 0 423.372 2.132 50 0 HEAARN O=C(Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O)Nc1cc(F)cc(F)c1 ZINC000049421720 568450725 /nfs/dbraw/zinc/45/07/25/568450725.db2.gz PWPHHCMWXCWNGX-UHFFFAOYSA-N 0 0 423.372 2.132 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(c3nc(-c4cccs4)no3)C2)cc1 ZINC000049484229 568450944 /nfs/dbraw/zinc/45/09/44/568450944.db2.gz SPYLATBFSUORMM-UHFFFAOYSA-N 0 0 418.500 2.288 50 0 HEAARN CN(Cc1ccccc1)C(=O)Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O ZINC000049545567 568451384 /nfs/dbraw/zinc/45/13/84/568451384.db2.gz BBJXNUYUIWKZJG-UHFFFAOYSA-N 0 0 417.513 2.229 50 0 HEAARN COc1cc(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)cc(OC)c1OC ZINC000049511947 568452282 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0 HEAARN COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000000800426 568483920 /nfs/dbraw/zinc/48/39/20/568483920.db2.gz JLRLDERCMLFYQQ-UHFFFAOYSA-N 0 0 418.515 2.217 50 0 HEAARN COC(=O)C1(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CCCCC1 ZINC000022503827 568486113 /nfs/dbraw/zinc/48/61/13/568486113.db2.gz VXESDFRRTCLZJD-UHFFFAOYSA-N 0 0 402.472 2.341 50 0 HEAARN COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1 ZINC000007985966 568487850 /nfs/dbraw/zinc/48/78/50/568487850.db2.gz KEEDCLXSWILORX-QSOAKEGCSA-N 0 0 423.469 2.490 50 0 HEAARN COc1ccccc1N1CCN(CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1 ZINC000055564343 568489033 /nfs/dbraw/zinc/48/90/33/568489033.db2.gz FMDXIIALEAZGOZ-UHFFFAOYSA-N 0 0 410.518 2.293 50 0 HEAARN CN1c2ccccc2N(C2CCN(C(=O)COc3ccccc3F)CC2)S1(=O)=O ZINC000390831028 568493843 /nfs/dbraw/zinc/49/38/43/568493843.db2.gz PDYPSKFTOXJEPR-UHFFFAOYSA-N 0 0 419.478 2.397 50 0 HEAARN COc1cc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c32)ccc1O ZINC000031809732 568505517 /nfs/dbraw/zinc/50/55/17/568505517.db2.gz KPBXEYPRONFEFK-INIZCTEOSA-N 0 0 423.458 2.336 50 0 HEAARN C[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc[nH]n4)o3)CC2)C1 ZINC000033262113 568513000 /nfs/dbraw/zinc/51/30/00/568513000.db2.gz LOORVIXKVUXTQO-AWEZNQCLSA-N 0 0 406.508 2.329 50 0 HEAARN O=C(C[C@H]1NC(=O)N(Cc2ccc(Cl)cc2)C1=O)NCCc1ccc(O)cc1 ZINC000223236714 568542099 /nfs/dbraw/zinc/54/20/99/568542099.db2.gz JLTSJAFRABDBSI-QGZVFWFLSA-N 0 0 401.850 2.215 50 0 HEAARN CC(C)n1cnc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccccc3)CC2)c1 ZINC000390829931 568591952 /nfs/dbraw/zinc/59/19/52/568591952.db2.gz HPAGTZZCCNRDPF-UHFFFAOYSA-N 0 0 411.549 2.232 50 0 HEAARN O=C(NC1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1cc(-c2ccc(F)cc2)c[nH]1 ZINC000390829663 568591970 /nfs/dbraw/zinc/59/19/70/568591970.db2.gz FTKDWQHAJCZYMD-GOSISDBHSA-N 0 0 405.495 2.202 50 0 HEAARN CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H]1CCN(c2ccc3nncn3n2)C1 ZINC000390830777 568592139 /nfs/dbraw/zinc/59/21/39/568592139.db2.gz NHXDKEHPJLEQDK-CQSZACIVSA-N 0 0 400.870 2.330 50 0 HEAARN CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2c1=O ZINC000390831138 568592306 /nfs/dbraw/zinc/59/23/06/568592306.db2.gz PVPGBGMCCMGNDI-UHFFFAOYSA-N 0 0 422.489 2.045 50 0 HEAARN O=C(c1cncc(Br)c1)N1CCC(n2cnc3ncccc3c2=O)CC1 ZINC000390831674 568592417 /nfs/dbraw/zinc/59/24/17/568592417.db2.gz UBQYDBKROIQOPA-UHFFFAOYSA-N 0 0 414.263 2.426 50 0 HEAARN O=C(NCc1nnc2n1CC[C@H](C(F)(F)F)C2)c1ccc(N2CCOCC2)cc1 ZINC000390832228 568592666 /nfs/dbraw/zinc/59/26/66/568592666.db2.gz YCTLFYFWPWUCOK-AWEZNQCLSA-N 0 0 409.412 2.169 50 0 HEAARN CC(C)[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccccc1F ZINC000080332979 568602032 /nfs/dbraw/zinc/60/20/32/568602032.db2.gz OSBMJEXXEQXRKJ-QGZVFWFLSA-N 0 0 400.458 2.111 50 0 HEAARN COc1cc(Br)c(S(=O)(=O)NCCCCn2ccnc2)cc1OC ZINC000095365104 568602074 /nfs/dbraw/zinc/60/20/74/568602074.db2.gz WLHLHFUOFGDACU-UHFFFAOYSA-N 0 0 418.313 2.422 50 0 HEAARN CN1CCN(C(=O)Cn2ccc(NC(=O)CSc3ccccc3Cl)n2)CC1 ZINC000095399042 568604613 /nfs/dbraw/zinc/60/46/13/568604613.db2.gz JUSVETSKKHJLFS-UHFFFAOYSA-N 0 0 407.927 2.041 50 0 HEAARN CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000095427817 568608116 /nfs/dbraw/zinc/60/81/16/568608116.db2.gz YLCPFFZUUKCXKV-HKUYNNGSSA-N 0 0 403.523 2.496 50 0 HEAARN Cn1cccc1C(=O)N1CCC[C@H](CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)C1 ZINC000095444187 568611497 /nfs/dbraw/zinc/61/14/97/568611497.db2.gz JDSSCAUKAFBFJW-IAGOWNOFSA-N 0 0 418.538 2.393 50 0 HEAARN CC[C@H](C)NC(=O)c1ccc(NC(=O)N2CC(=O)NC(=O)C23CCCCC3)cc1 ZINC000095446524 568612079 /nfs/dbraw/zinc/61/20/79/568612079.db2.gz ZNKQRLVBNIQQPB-AWEZNQCLSA-N 0 0 400.479 2.408 50 0 HEAARN COc1ccc(NC(=O)Cn2ccn(-c3cccc(Cl)c3)c(=O)c2=O)c(OC)c1 ZINC000020488832 568613808 /nfs/dbraw/zinc/61/38/08/568613808.db2.gz ZOHSJLOMXMYLGC-UHFFFAOYSA-N 0 0 415.833 2.309 50 0 HEAARN O=C(NC[C@H](c1ccccc1)N1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2F)C1 ZINC000040059912 568614255 /nfs/dbraw/zinc/61/42/55/568614255.db2.gz OGTTULDBIYBETN-WIYYLYMNSA-N 0 0 411.477 2.368 50 0 HEAARN O=C(N[C@H](c1ncon1)c1ccc(F)c(F)c1)[C@H]1CN(Cc2ccccc2)CCO1 ZINC000095452231 568615181 /nfs/dbraw/zinc/61/51/81/568615181.db2.gz HKJAPJKNXVFFGQ-MOPGFXCFSA-N 0 0 414.412 2.454 50 0 HEAARN C[C@@]1(c2cccc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)c2)NC(=O)NC1=O ZINC000040111093 568623458 /nfs/dbraw/zinc/62/34/58/568623458.db2.gz XUDUULQSLQRSGR-IBGZPJMESA-N 0 0 401.806 2.418 50 0 HEAARN O=C(CCN1C(=O)CSc2ccccc21)N1CCC(c2nnc3n2CCC3)CC1 ZINC000040146914 568624774 /nfs/dbraw/zinc/62/47/74/568624774.db2.gz HZAPDJVFSNQABH-UHFFFAOYSA-N 0 0 411.531 2.459 50 0 HEAARN O=C(Nc1ccc(I)cc1)N1CCC[C@@H](N2CCNC2=O)C1 ZINC000095469270 568625614 /nfs/dbraw/zinc/62/56/14/568625614.db2.gz BKPMFYZEPCIAHA-CYBMUJFWSA-N 0 0 414.247 2.313 50 0 HEAARN COC(CN(CCCO)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)OC ZINC000095469393 568625630 /nfs/dbraw/zinc/62/56/30/568625630.db2.gz RRDDILMJZQDYRJ-MRXNPFEDSA-N 0 0 421.519 2.322 50 0 HEAARN CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN(c2ccccn2)CC1 ZINC000095472176 568627302 /nfs/dbraw/zinc/62/73/02/568627302.db2.gz SPHWVTVPOJCPIE-KRWDZBQOSA-N 0 0 400.552 2.371 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N(C)Cc1ccccc1 ZINC000095472012 568627315 /nfs/dbraw/zinc/62/73/15/568627315.db2.gz UHNDZSLNEIYSMW-UHFFFAOYSA-N 0 0 401.532 2.203 50 0 HEAARN O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCc1nnc2ccccn21 ZINC000095472578 568627777 /nfs/dbraw/zinc/62/77/77/568627777.db2.gz XUTFYBQIPRISLR-UHFFFAOYSA-N 0 0 422.876 2.355 50 0 HEAARN CS(=O)(=O)N1CCN(C(=O)C[C@H](Cn2cccc2)c2ccc(Cl)cc2)CC1 ZINC000095472797 568628140 /nfs/dbraw/zinc/62/81/40/568628140.db2.gz FIZYOECNXOFREG-QGZVFWFLSA-N 0 0 409.939 2.419 50 0 HEAARN O=C(NCC1CCOCC1)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000095476584 568630462 /nfs/dbraw/zinc/63/04/62/568630462.db2.gz XKPHAXFCFXXGTM-LBPRGKRZSA-N 0 0 421.295 2.221 50 0 HEAARN COCCn1ccc2ccc(C(=O)Nc3cc(C)nn3[C@@H]3CCS(=O)(=O)C3)cc21 ZINC000095477723 568631265 /nfs/dbraw/zinc/63/12/65/568631265.db2.gz JTPWXHYEDRCPNA-QGZVFWFLSA-N 0 0 416.503 2.405 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c([O-])[nH]c(=O)n(-c2cccc(C)c2)c1=O ZINC000020610811 568637143 /nfs/dbraw/zinc/63/71/43/568637143.db2.gz WAKULIFBFQLCSG-HXUWFJFHSA-N 0 0 418.453 2.265 50 0 biogenic HEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c([O-])[nH]c(=O)n(-c2ccc(C)cc2)c1=O ZINC000020611382 568637210 /nfs/dbraw/zinc/63/72/10/568637210.db2.gz SPSZQGMODAWVQN-HXUWFJFHSA-N 0 0 418.453 2.265 50 0 biogenic HEAARN COc1ccccc1Cn1c(=O)c2ccc(C(=O)NCC[NH+](C)C)cc2[n-]c1=S ZINC000020645337 568639096 /nfs/dbraw/zinc/63/90/96/568639096.db2.gz OXXKDIGMCYZQPB-UHFFFAOYSA-N 0 0 412.515 2.034 50 0 HEAARN CCOC(=O)c1sc2ncn(CC(=O)NCc3ccc(F)cc3)c(=O)c2c1C ZINC000028828716 568639150 /nfs/dbraw/zinc/63/91/50/568639150.db2.gz YHXZMTFXGINCPS-UHFFFAOYSA-N 0 0 403.435 2.399 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](CC)n2nc(C)n3c4ccoc4cc3c2=O)C1 ZINC000020866644 568646604 /nfs/dbraw/zinc/64/66/04/568646604.db2.gz WWNHNHABEMHJCO-CABCVRRESA-N 0 0 414.462 2.303 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)[C@H](CC)n2nc(C)n3c4ccoc4cc3c2=O)C1 ZINC000020866647 568646627 /nfs/dbraw/zinc/64/66/27/568646627.db2.gz WWNHNHABEMHJCO-GJZGRUSLSA-N 0 0 414.462 2.303 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)C1 ZINC000020925496 568651211 /nfs/dbraw/zinc/65/12/11/568651211.db2.gz RYOCTSJBIVQCJQ-HNNXBMFYSA-N 0 0 416.430 2.389 50 0 HEAARN O=C([C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2ccccn2)CC1 ZINC000020942653 568652811 /nfs/dbraw/zinc/65/28/11/568652811.db2.gz ZSHSSPPYSAYUPC-QGZVFWFLSA-N 0 0 423.546 2.289 50 0 HEAARN O=S(=O)(NCCN1CCOCC1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000020977845 568653954 /nfs/dbraw/zinc/65/39/54/568653954.db2.gz BPJLZNFQEPFTKQ-UHFFFAOYSA-N 0 0 411.427 2.032 50 0 HEAARN Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)cc1 ZINC000020994352 568656278 /nfs/dbraw/zinc/65/62/78/568656278.db2.gz RMVZOEJIJOVZCM-CQSZACIVSA-N 0 0 415.471 2.469 50 0 HEAARN O=C(NC[C@H](O)Cc1ccc(F)cc1F)[C@@H](c1ccccc1F)N1CCOCC1 ZINC000095940342 568661734 /nfs/dbraw/zinc/66/17/34/568661734.db2.gz VIBRTTMIJMTDMK-OXQOHEQNSA-N 0 0 408.420 2.197 50 0 HEAARN C[C@H](CNC(=O)[C@@H]1CCCC[C@H]1C(=O)NC[C@@H](C)Cn1cccn1)Cn1cccn1 ZINC000095975794 568672820 /nfs/dbraw/zinc/67/28/20/568672820.db2.gz UWKSCDJLFZOPHD-UAFMIMERSA-N 0 0 414.554 2.091 50 0 HEAARN CC(=O)N1CCCC[C@@H]1C(=O)OCc1coc(-c2ccc(S(C)(=O)=O)cc2)n1 ZINC000095976744 568673380 /nfs/dbraw/zinc/67/33/80/568673380.db2.gz RWQNRVSDUBGSIP-QGZVFWFLSA-N 0 0 406.460 2.189 50 0 HEAARN CCCc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccccn4)CC3)sc2n1 ZINC000021165670 568674645 /nfs/dbraw/zinc/67/46/45/568674645.db2.gz IDRBXNFHOFTVIW-UHFFFAOYSA-N 0 0 412.519 2.031 50 0 HEAARN Cc1cc(NC(=O)N2CCC[C@H](S(=O)(=O)N3CCc4ccccc43)C2)n(C)n1 ZINC000095998789 568680159 /nfs/dbraw/zinc/68/01/59/568680159.db2.gz WTWKCNXMQSRNAF-INIZCTEOSA-N 0 0 403.508 2.117 50 0 HEAARN Cc1nn(C)c(C)c1C(=O)N1CCC[C@@H](S(=O)(=O)N2CCc3ccccc32)C1 ZINC000095999101 568680275 /nfs/dbraw/zinc/68/02/75/568680275.db2.gz VHEAVCOAYCKASV-QGZVFWFLSA-N 0 0 402.520 2.034 50 0 HEAARN O=C(c1ccccc1)N1CCC[C@@H](S(=O)(=O)N2CCC(n3cccn3)CC2)C1 ZINC000096000078 568680892 /nfs/dbraw/zinc/68/08/92/568680892.db2.gz GOKCDAJDCVGIAI-LJQANCHMSA-N 0 0 402.520 2.155 50 0 HEAARN COCc1ccc(CN2CCN([C@@H]3CCCN(C4CCOCC4)C3=O)CC2)cc1 ZINC000095999810 568680945 /nfs/dbraw/zinc/68/09/45/568680945.db2.gz JNGAXXISNZDNHL-JOCHJYFZSA-N 0 0 401.551 2.121 50 0 HEAARN CC(C)(O)c1cn(C2CN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)nn1 ZINC000096000497 568681145 /nfs/dbraw/zinc/68/11/45/568681145.db2.gz NAANKRCSGCCQHJ-UHFFFAOYSA-N 0 0 405.307 2.199 50 0 HEAARN COc1ccccc1NC(=O)Cc1noc(COC(=O)Cc2csc(C)n2)n1 ZINC000021235739 568685762 /nfs/dbraw/zinc/68/57/62/568685762.db2.gz NHNROORZQXZWOC-UHFFFAOYSA-N 0 0 402.432 2.310 50 0 HEAARN O=C(c1cc(-c2cccc(F)c2)n[nH]1)N1CC(=O)N(CCc2ccccc2)C(=O)C1 ZINC000096097171 568689657 /nfs/dbraw/zinc/68/96/57/568689657.db2.gz UAJGBINKHRCDBW-UHFFFAOYSA-N 0 0 406.417 2.270 50 0 HEAARN Cc1nc2cccnc2n1[C@@H]1CCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000096102140 568691535 /nfs/dbraw/zinc/69/15/35/568691535.db2.gz IXUUGDWSRRJJTF-GFCCVEGCSA-N 0 0 400.489 2.380 50 0 HEAARN COc1ccc([C@@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)c(OC)c1 ZINC000096114697 568694245 /nfs/dbraw/zinc/69/42/45/568694245.db2.gz GQBVZJKQQLSVSD-MRXNPFEDSA-N 0 0 403.431 2.052 50 0 biogenic HEAARN COC(=O)[C@H](CCSC)NC(=S)N(C)Cc1cc2ccccc2n(C)c1=O ZINC000012391307 568695774 /nfs/dbraw/zinc/69/57/74/568695774.db2.gz ABRXIXGEKDIWIB-HNNXBMFYSA-N 0 0 407.561 2.140 50 0 HEAARN COc1ccc(-c2cc(C(=O)NCCn3cnc4ccccc4c3=O)[nH]n2)cc1OC ZINC000096116980 568696478 /nfs/dbraw/zinc/69/64/78/568696478.db2.gz WXNGUSZMBZFRPI-UHFFFAOYSA-N 0 0 419.441 2.234 50 0 HEAARN CC1(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc21 ZINC000096182908 568702786 /nfs/dbraw/zinc/70/27/86/568702786.db2.gz RKTVMZSCMIIENO-UHFFFAOYSA-N 0 0 417.487 2.046 50 0 HEAARN CCNC(=O)N1C[C@H](C(=O)N2CCCCC2)[C@@H](c2cc(OC)c(OC)c(OC)c2)C1 ZINC000096211433 568704690 /nfs/dbraw/zinc/70/46/90/568704690.db2.gz FHNFEXMYXUVEOR-SJORKVTESA-N 0 0 419.522 2.470 50 0 HEAARN COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2ccc(F)c(F)c2)o1 ZINC000096232451 568707981 /nfs/dbraw/zinc/70/79/81/568707981.db2.gz KRVZACMKAINRBJ-CQSZACIVSA-N 0 0 409.385 2.151 50 0 HEAARN CCOc1ccccc1CNC(=O)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1 ZINC000021527260 568709627 /nfs/dbraw/zinc/70/96/27/568709627.db2.gz CQNFISLPDZIWDD-FQEVSTJZSA-N 0 0 421.497 2.349 50 0 HEAARN C[C@@H](CNC(=O)c1ccc(CN2CC(=O)N3CSC[C@H]3C2=O)cc1)c1ccccc1 ZINC000021530087 568710398 /nfs/dbraw/zinc/71/03/98/568710398.db2.gz XUIPJGIADHFSSU-JXFKEZNVSA-N 0 0 423.538 2.464 50 0 HEAARN COCC(=O)N(Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)C[C@@H]1CCCO1 ZINC000096279745 568717657 /nfs/dbraw/zinc/71/76/57/568717657.db2.gz DECQFHNIONFRQO-SFHVURJKSA-N 0 0 406.527 2.437 50 0 HEAARN COCCNC(=O)[C@H]1CN(C(=O)CC(C)(C)C)C[C@H]1c1ccc(OC)cc1OC ZINC000096279881 568717660 /nfs/dbraw/zinc/71/76/60/568717660.db2.gz SLZQULOMRICKMS-ROUUACIJSA-N 0 0 406.523 2.445 50 0 HEAARN COCC(=O)N(Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)C[C@H]1CCCO1 ZINC000096279746 568717794 /nfs/dbraw/zinc/71/77/94/568717794.db2.gz DECQFHNIONFRQO-GOSISDBHSA-N 0 0 406.527 2.437 50 0 HEAARN COC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)c3ccc[nH]c3=O)n2)cc1 ZINC000012422942 568721261 /nfs/dbraw/zinc/72/12/61/568721261.db2.gz OWGYQDFJHKGWSQ-UHFFFAOYSA-N 0 0 412.427 2.052 50 0 HEAARN COC(=O)c1cc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(C(=O)OC)c1 ZINC000007969212 568723548 /nfs/dbraw/zinc/72/35/48/568723548.db2.gz PBNHEZFTCOSABK-KRWDZBQOSA-N 0 0 410.426 2.247 50 0 HEAARN Cc1cc(-c2nnc(NC(=O)CCCS(=O)(=O)c3ccc(C)cc3)o2)nn1C ZINC000012443110 568725097 /nfs/dbraw/zinc/72/50/97/568725097.db2.gz GWGSWORAHROYMV-UHFFFAOYSA-N 0 0 403.464 2.280 50 0 HEAARN COc1cccc(Cc2c(C)nc(C3CC3)nc2N2CCN(S(C)(=O)=O)CC2)c1 ZINC000096316905 568725935 /nfs/dbraw/zinc/72/59/35/568725935.db2.gz DLDQTQMEQLCEFJ-UHFFFAOYSA-N 0 0 416.547 2.343 50 0 HEAARN CC(C)OCCCNC(=O)CCCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12 ZINC000021640575 568727784 /nfs/dbraw/zinc/72/77/84/568727784.db2.gz KSUOJGKNFJUSAT-UHFFFAOYSA-N 0 0 415.469 2.273 50 0 HEAARN COc1ccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccccc2)cc1OC ZINC000021647974 568728358 /nfs/dbraw/zinc/72/83/58/568728358.db2.gz KWVPOQHJIVUPAC-HNNXBMFYSA-N 0 0 404.444 2.022 50 0 HEAARN CCn1c2ccc(-c3noc([C@@H](NC(=O)c4ccco4)C(C)C)n3)cc2[nH]c(=O)c1=O ZINC000096320605 568728491 /nfs/dbraw/zinc/72/84/91/568728491.db2.gz XCRJAQLCWQZXLY-INIZCTEOSA-N 0 0 423.429 2.480 50 0 HEAARN CCn1c(=O)c(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)nc2cccnc21 ZINC000096321661 568729317 /nfs/dbraw/zinc/72/93/17/568729317.db2.gz KJWYNQCIAGWHRA-UHFFFAOYSA-N 0 0 414.416 2.444 50 0 HEAARN Cn1cc(N2CC[C@@H](NC(=O)[C@H]3N(C(=O)OC(C)(C)C)CCCC3(C)C)C2=O)cn1 ZINC000241383217 568731275 /nfs/dbraw/zinc/73/12/75/568731275.db2.gz MTIZIVOURGBZOB-HZPDHXFCSA-N 0 0 419.526 2.067 50 0 HEAARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1 ZINC000096323408 568731935 /nfs/dbraw/zinc/73/19/35/568731935.db2.gz KTIQYOZDPNATMA-UHFFFAOYSA-N 0 0 422.526 2.296 50 0 HEAARN COCCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OC(F)F)c(OC)c1 ZINC000005787976 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O=C(NC(=S)N[C@H]1CCCC[C@@H]1NC(=S)NC(=O)c1ccco1)c1ccco1 ZINC000003225860 568864049 /nfs/dbraw/zinc/86/40/49/568864049.db2.gz IZQVJPHHTVMUJJ-RYUDHWBXSA-N 0 0 420.516 2.093 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCc1cccs1)n2C ZINC000012601982 568870282 /nfs/dbraw/zinc/87/02/82/568870282.db2.gz XGQXCZPDYQHDQM-UHFFFAOYSA-N 0 0 420.560 2.177 50 0 HEAARN CCN(C(=O)CSc1nnc(NC2CCCCC2)s1)[C@@H]1CCS(=O)(=O)C1 ZINC000003285377 568872388 /nfs/dbraw/zinc/87/23/88/568872388.db2.gz KLJHQRDEYOLVJR-CYBMUJFWSA-N 0 0 418.610 2.410 50 0 HEAARN Cc1cnc(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)cn1 ZINC000299756565 568872880 /nfs/dbraw/zinc/87/28/80/568872880.db2.gz DSTHDIPBQRWTEZ-OAQYLSRUSA-N 0 0 414.481 2.195 50 0 HEAARN COc1ccc2c(c1)CCC[C@@]21NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O ZINC000003291404 568873800 /nfs/dbraw/zinc/87/38/00/568873800.db2.gz ZPWZTGGDCVITOL-HSZRJFAPSA-N 0 0 422.437 2.433 50 0 HEAARN CCc1noc(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)n1 ZINC000299773532 568874430 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HEAARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCc2ccccc21 ZINC000003319435 568880070 /nfs/dbraw/zinc/88/00/70/568880070.db2.gz AJXQVAPEMBXHFD-UHFFFAOYSA-N 0 0 414.483 2.217 50 0 HEAARN CCOC(=O)c1c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)sc2c1CC[C@@H](C)C2 ZINC000003319551 568880099 /nfs/dbraw/zinc/88/00/99/568880099.db2.gz CIWMBQHZNBQTHC-GFCCVEGCSA-N 0 0 418.471 2.479 50 0 HEAARN COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000003331701 568882168 /nfs/dbraw/zinc/88/21/68/568882168.db2.gz MQJAWOGFYBVHEQ-MRXNPFEDSA-N 0 0 424.482 2.105 50 0 HEAARN COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NC[C@@H]1CCCO1 ZINC000004074109 568882586 /nfs/dbraw/zinc/88/25/86/568882586.db2.gz ZEMOGYCHCQGORA-YARKZXGKSA-N 0 0 406.504 2.347 50 0 biogenic HEAARN COc1ccc(Cc2[nH][nH]c(=O)c2[C@H](CC(N)=O)c2coc3ccccc3c2=O)cc1 ZINC000263587456 568883199 /nfs/dbraw/zinc/88/31/99/568883199.db2.gz GZXFJFXSXZJVPN-MRXNPFEDSA-N 0 0 419.437 2.416 50 0 HEAARN Cc1c(C)[n+]([O-])c([C@@H](c2ccc(O)c(Cl)c2)C2C(=O)OC(C)(C)OC2=O)n1C ZINC000263587707 568883397 /nfs/dbraw/zinc/88/33/97/568883397.db2.gz KIFFJGVMCYDEAB-AWEZNQCLSA-N 0 0 408.838 2.219 50 0 HEAARN Cc1cc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccc(Cl)cc3)CC2)no1 ZINC000058088699 568884183 /nfs/dbraw/zinc/88/41/83/568884183.db2.gz NVVLYJKBHUODOO-IZZDOVSWSA-N 0 0 424.910 2.193 50 0 HEAARN Cc1ccc(C)n1CCCC(=O)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 ZINC000263588892 568884540 /nfs/dbraw/zinc/88/45/40/568884540.db2.gz ZOKSLRZZXCFCNL-UHFFFAOYSA-N 0 0 410.584 2.150 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1 ZINC000003351909 568885821 /nfs/dbraw/zinc/88/58/21/568885821.db2.gz BVRDSKHLFXMIOD-UHFFFAOYSA-N 0 0 404.488 2.190 50 0 HEAARN CC(C)(C)NC(=O)NC(=O)CSc1nnc(Cc2cccc3ccccc32)n1N ZINC000003355253 568886556 /nfs/dbraw/zinc/88/65/56/568886556.db2.gz MCCMCPNHQGZTMG-UHFFFAOYSA-N 0 0 412.519 2.452 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc21 ZINC000003368800 568889511 /nfs/dbraw/zinc/88/95/11/568889511.db2.gz ORHRPRUARKWYNI-UHFFFAOYSA-N 0 0 401.806 2.391 50 0 HEAARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(F)c1 ZINC000003390614 568894427 /nfs/dbraw/zinc/89/44/27/568894427.db2.gz QNKKSVDHBTYRSN-UHFFFAOYSA-N 0 0 406.435 2.406 50 0 HEAARN COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2cccc(OCC(N)=O)c2)CC1=O ZINC000030923013 568903445 /nfs/dbraw/zinc/90/34/45/568903445.db2.gz QOAIYGHOIHDYBH-GFCCVEGCSA-N 0 0 417.849 2.204 50 0 HEAARN Cc1ccc(C(=O)OCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)o1 ZINC000003443837 568904279 /nfs/dbraw/zinc/90/42/79/568904279.db2.gz KKBRAYAGCBUNTH-UHFFFAOYSA-N 0 0 407.231 2.338 50 0 HEAARN COc1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)cc1 ZINC000003462884 568906980 /nfs/dbraw/zinc/90/69/80/568906980.db2.gz LAMTZBUUNPEGNW-HXUWFJFHSA-N 0 0 401.850 2.432 50 0 HEAARN CN(C)C(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 ZINC000263615381 568910340 /nfs/dbraw/zinc/91/03/40/568910340.db2.gz CBZQASBVUGHVIK-SFHVURJKSA-N 0 0 400.454 2.234 50 0 HEAARN Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003503328 568910514 /nfs/dbraw/zinc/91/05/14/568910514.db2.gz LPYORUKPXMMDQQ-UHFFFAOYSA-N 0 0 418.258 2.019 50 0 HEAARN O=C(OCCN1C(=O)c2ccccc2C1=O)[C@]12CCC(=O)N1c1ccccc1S2 ZINC000003507867 568911002 /nfs/dbraw/zinc/91/10/02/568911002.db2.gz ASVWZZJTVGIKRN-OAQYLSRUSA-N 0 0 408.435 2.455 50 0 HEAARN COc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1 ZINC000003517534 568911757 /nfs/dbraw/zinc/91/17/57/568911757.db2.gz LILSYFHEQVEYGY-UHFFFAOYSA-N 0 0 416.499 2.457 50 0 HEAARN O=C(Nn1cnc2ccccc21)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000031103126 568913797 /nfs/dbraw/zinc/91/37/97/568913797.db2.gz JQQZMERCDPXOOR-UHFFFAOYSA-N 0 0 417.466 2.282 50 0 HEAARN COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O ZINC000012693632 568915899 /nfs/dbraw/zinc/91/58/99/568915899.db2.gz NYSVIBAQILXRMM-ZACCUICWSA-N 0 0 409.460 2.342 50 0 HEAARN CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@H]1CCOC1=O ZINC000003573369 568916661 /nfs/dbraw/zinc/91/66/61/568916661.db2.gz JTNYJEMBMLEVGM-SFHVURJKSA-N 0 0 409.394 2.354 50 0 HEAARN CC[C@](C)(CNC(=O)N[C@H](CN1CCOCC1)c1ccc(C)cc1)N1CCOCC1 ZINC000031162319 568916665 /nfs/dbraw/zinc/91/66/65/568916665.db2.gz ZMKFWSWKFNFETD-FYYLOGMGSA-N 0 0 418.582 2.168 50 0 HEAARN COc1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(OC)c1 ZINC000003600883 568919224 /nfs/dbraw/zinc/91/92/24/568919224.db2.gz ADKJJXKDFFEQNC-QFIPXVFZSA-N 0 0 409.442 2.426 50 0 HEAARN CC[C@@H](C)NC(=O)CN(CC(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000012729117 568921163 /nfs/dbraw/zinc/92/11/63/568921163.db2.gz CWFZDOUXSNMJGZ-CALCHBBNSA-N 0 0 411.568 2.124 50 0 HEAARN CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NC[C@H]1COCCO1 ZINC000083869709 568921968 /nfs/dbraw/zinc/92/19/68/568921968.db2.gz YLSMRSNIBNMGCA-LBPRGKRZSA-N 0 0 423.263 2.464 50 0 HEAARN COc1ccc(S(=O)(=O)N[C@@H](CN2C(=O)COC2=O)c2ccccc2)cc1Cl ZINC000217982400 568922055 /nfs/dbraw/zinc/92/20/55/568922055.db2.gz ZAQIJXOSTHYTAN-HNNXBMFYSA-N 0 0 424.862 2.347 50 0 HEAARN O=C(Cc1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000031388093 568925091 /nfs/dbraw/zinc/92/50/91/568925091.db2.gz LJKKGYHRXIZJBC-UHFFFAOYSA-N 0 0 406.335 2.021 50 0 HEAARN COc1cccc(CNC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1 ZINC000031437092 568926240 /nfs/dbraw/zinc/92/62/40/568926240.db2.gz BKFNYXDUVULELK-SFHVURJKSA-N 0 0 412.486 2.420 50 0 biogenic HEAARN Cc1cc(N2CCN(C(=O)c3cccc(NS(C)(=O)=O)c3)CC2)nc(C(C)C)n1 ZINC000031493594 568926928 /nfs/dbraw/zinc/92/69/28/568926928.db2.gz LAWCXWGQANVWTI-UHFFFAOYSA-N 0 0 417.535 2.242 50 0 HEAARN CCC(CC)[C@@H](CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCOCC1 ZINC000031560157 568928156 /nfs/dbraw/zinc/92/81/56/568928156.db2.gz BGJIYMWYVPMHFY-GOSISDBHSA-N 0 0 412.552 2.263 50 0 HEAARN O=C(COc1ccc(Cl)cc1S(=O)(=O)NC[C@H]1CCCO1)NC1CCCC1 ZINC000016623707 568928410 /nfs/dbraw/zinc/92/84/10/568928410.db2.gz PIAIGLYCEVIXFV-OAHLLOKOSA-N 0 0 416.927 2.235 50 0 HEAARN C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCCC3)C2=O ZINC000031635904 568928932 /nfs/dbraw/zinc/92/89/32/568928932.db2.gz FKAZMDFIUSIDHG-YBTHPKLGSA-N 0 0 418.519 2.165 50 0 HEAARN COC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 ZINC000012743567 568930137 /nfs/dbraw/zinc/93/01/37/568930137.db2.gz AXAPGNHQNIIOCY-INIZCTEOSA-N 0 0 411.520 2.426 50 0 HEAARN COC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 ZINC000012743564 568930209 /nfs/dbraw/zinc/93/02/09/568930209.db2.gz AXAPGNHQNIIOCY-MRXNPFEDSA-N 0 0 411.520 2.426 50 0 HEAARN NC(=O)C1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@@H]23)CC1 ZINC000003960032 568930486 /nfs/dbraw/zinc/93/04/86/568930486.db2.gz HSCWIFFQRBLLEW-RTWAWAEBSA-N 0 0 403.482 2.247 50 0 HEAARN Cn1cc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)cn1 ZINC000012746241 568931583 /nfs/dbraw/zinc/93/15/83/568931583.db2.gz LVCCABBLAUBELW-JOCHJYFZSA-N 0 0 417.513 2.094 50 0 HEAARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cn1nnc(-c2ccccc2C)n1 ZINC000001425767 568939224 /nfs/dbraw/zinc/93/92/24/568939224.db2.gz UFJGSVDHGFGEGN-UHFFFAOYSA-N 0 0 411.418 2.091 50 0 HEAARN CCNC(=O)C[C@H]1C(=O)N(c2ccc(OC)cc2)C(=S)N1CCc1ccncc1 ZINC000001427955 568939503 /nfs/dbraw/zinc/93/95/03/568939503.db2.gz OEQBALMCXUFGNA-SFHVURJKSA-N 0 0 412.515 2.161 50 0 HEAARN COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1OC ZINC000001431034 568939947 /nfs/dbraw/zinc/93/99/47/568939947.db2.gz ISKYFWJNSNZFDT-UHFFFAOYSA-N 0 0 401.854 2.370 50 0 HEAARN O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)C1CC1 ZINC000004088842 568941545 /nfs/dbraw/zinc/94/15/45/568941545.db2.gz BCXWAEHROPFJDY-ZBFHGGJFSA-N 0 0 413.499 2.005 50 0 HEAARN C[C@H]1C[C@H](C)CN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 ZINC000012752938 568941788 /nfs/dbraw/zinc/94/17/88/568941788.db2.gz YHYLFPLVUCMWAO-KBPBESRZSA-N 0 0 400.928 2.479 50 0 HEAARN CCCCn1nc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)c2ccccc2c1=O ZINC000012753503 568941906 /nfs/dbraw/zinc/94/19/06/568941906.db2.gz OOOIIWUOQUHELY-UHFFFAOYSA-N 0 0 411.462 2.096 50 0 HEAARN COc1cccc(CNC(=O)[C@H]2CCCN(c3nn4c(nc(C)cc4=O)s3)C2)c1 ZINC000004101845 568942901 /nfs/dbraw/zinc/94/29/01/568942901.db2.gz UZPXAWIVNLGETH-HNNXBMFYSA-N 0 0 413.503 2.001 50 0 HEAARN Cc1cc(C)cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1 ZINC000004110537 568944021 /nfs/dbraw/zinc/94/40/21/568944021.db2.gz PAUDCRRTTNNTCQ-UHFFFAOYSA-N 0 0 403.460 2.055 50 0 HEAARN Cn1ncc2c1CCC[C@H]2NC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 ZINC000084310518 568946008 /nfs/dbraw/zinc/94/60/08/568946008.db2.gz AHFVLDOMADJUDO-HXUWFJFHSA-N 0 0 420.517 2.375 50 0 HEAARN Cc1ccccc1NC(=O)CSc1nc(C(C)C)nc2c1c(=O)n(C)c(=O)n2C ZINC000004139018 568946029 /nfs/dbraw/zinc/94/60/29/568946029.db2.gz CPKMWFPAWLYLGJ-UHFFFAOYSA-N 0 0 413.503 2.190 50 0 HEAARN CNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1 ZINC000012763402 568947043 /nfs/dbraw/zinc/94/70/43/568947043.db2.gz YVNYBFDORWGZKG-AWEZNQCLSA-N 0 0 421.544 2.456 50 0 HEAARN CNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1 ZINC000012763396 568947143 /nfs/dbraw/zinc/94/71/43/568947143.db2.gz YVNYBFDORWGZKG-CQSZACIVSA-N 0 0 421.544 2.456 50 0 HEAARN O=C(NCc1cccc2c1OCCCO2)c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000084358375 568947257 /nfs/dbraw/zinc/94/72/57/568947257.db2.gz DSVZYXJXWJLVQT-UHFFFAOYSA-N 0 0 402.472 2.219 50 0 HEAARN CC[C@H](C)NC(=O)CN(CC(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(Cl)s1 ZINC000012764963 568947891 /nfs/dbraw/zinc/94/78/91/568947891.db2.gz OGYIMHOLXZNWQB-RYUDHWBXSA-N 0 0 423.988 2.222 50 0 HEAARN O=C(NCc1cccc2c1OCO2)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 ZINC000084502425 568949687 /nfs/dbraw/zinc/94/96/87/568949687.db2.gz BCQPATILAPZAAX-DOTOQJQBSA-N 0 0 402.447 2.014 50 0 HEAARN N=C1Nc2nc3ccccc3n2[C@@H](c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)N1 ZINC000012774064 568953163 /nfs/dbraw/zinc/95/31/63/568953163.db2.gz OOTLIZAKLIUVJU-KRWDZBQOSA-N 0 0 408.443 2.040 50 0 HEAARN C[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1ccc2c(c1)OCCO2 ZINC000084651786 568954736 /nfs/dbraw/zinc/95/47/36/568954736.db2.gz ZGMAXPDOJRIHLG-DTPILHQWSA-N 0 0 405.520 2.361 50 0 HEAARN C[C@@](NCC(=O)N1c2ccccc2NC(=O)C12CCCC2)(C(N)=O)c1ccccc1 ZINC000084656413 568954808 /nfs/dbraw/zinc/95/48/08/568954808.db2.gz BEWRKUCXQMUDNI-QFIPXVFZSA-N 0 0 406.486 2.275 50 0 HEAARN O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2nc(-c3ccco3)no2)CC1 ZINC000012779771 568956686 /nfs/dbraw/zinc/95/66/86/568956686.db2.gz OQRCUJXAKFIIJK-UHFFFAOYSA-N 0 0 408.867 2.490 50 0 HEAARN O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000012779672 568956719 /nfs/dbraw/zinc/95/67/19/568956719.db2.gz NPUMYGHKUDNCLK-QGZVFWFLSA-N 0 0 424.469 2.314 50 0 HEAARN COC(=O)c1cccc(C(=O)N2CCN(C(=O)c3cccc(C(=O)OC)c3)[C@@H](C)C2)c1 ZINC000084715027 568956878 /nfs/dbraw/zinc/95/68/78/568956878.db2.gz RYCHKAQUQLYHKA-HNNXBMFYSA-N 0 0 424.453 2.247 50 0 HEAARN COC(=O)c1cccc(C(=O)N2CCN(C(=O)c3cccc(C(=O)OC)c3)[C@H](C)C2)c1 ZINC000084715026 568956916 /nfs/dbraw/zinc/95/69/16/568956916.db2.gz RYCHKAQUQLYHKA-OAHLLOKOSA-N 0 0 424.453 2.247 50 0 HEAARN C[C@@H]1CN(C(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)C[C@@H](C)O1 ZINC000004272338 568957303 /nfs/dbraw/zinc/95/73/03/568957303.db2.gz ICNMWUURMBTOEP-IAGOWNOFSA-N 0 0 411.502 2.472 50 0 HEAARN O=C(c1ccc2ccccc2n1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000012780338 568957438 /nfs/dbraw/zinc/95/74/38/568957438.db2.gz WVUHUOAKJVYYPI-NRFANRHFSA-N 0 0 403.438 2.359 50 0 HEAARN O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)NC1CCCC1 ZINC000004272498 568957558 /nfs/dbraw/zinc/95/75/58/568957558.db2.gz MKIQHWINYJLAOZ-UHFFFAOYSA-N 0 0 417.531 2.096 50 0 HEAARN CCN(CC)S(=O)(=O)CCNC(=O)[C@H](c1cc(Cl)cc(Cl)c1)N(C)C ZINC000084773500 568958882 /nfs/dbraw/zinc/95/88/82/568958882.db2.gz UDHJPHYYOMTVCK-HNNXBMFYSA-N 0 0 410.367 2.384 50 0 HEAARN COc1cc(Br)c(OC)c(C(=O)Nc2nc(CC(N)=O)cs2)c1 ZINC000012785840 568960028 /nfs/dbraw/zinc/96/00/28/568960028.db2.gz CUVLBKKXSYBKQZ-UHFFFAOYSA-N 0 0 400.254 2.203 50 0 HEAARN CCS(=O)(=O)N1CCC(C(=O)N(Cc2ccccc2)CC2(O)CCCC2)CC1 ZINC000084811077 568960632 /nfs/dbraw/zinc/96/06/32/568960632.db2.gz BTMUFQZEYUUWKG-UHFFFAOYSA-N 0 0 408.564 2.382 50 0 HEAARN COc1ccc(Cl)cc1N1C[C@H](C(=O)O[C@@H](C)C(=O)NCC(F)(F)F)CC1=O ZINC000012789080 568960823 /nfs/dbraw/zinc/96/08/23/568960823.db2.gz CQVVGNDJMYNQPO-VHSXEESVSA-N 0 0 422.787 2.312 50 0 HEAARN C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCC1CCCCC1 ZINC000007977892 568963200 /nfs/dbraw/zinc/96/32/00/568963200.db2.gz UGAYFQVOJSWVCB-NSHDSACASA-N 0 0 402.900 2.229 50 0 HEAARN COc1ccc(-n2ccn(CC(=O)Nc3cc(Cl)ccc3OC)c(=O)c2=O)cc1 ZINC000015675232 568963300 /nfs/dbraw/zinc/96/33/00/568963300.db2.gz RFMAEBGLFPLDHE-UHFFFAOYSA-N 0 0 415.833 2.309 50 0 HEAARN COc1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=C(c4ccc(F)cc4)NN32)cc1OC ZINC000004279577 568964428 /nfs/dbraw/zinc/96/44/28/568964428.db2.gz IFMWRJUOPWAJQS-SFHVURJKSA-N 0 0 409.421 2.280 50 0 HEAARN Cc1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)s1 ZINC000008038909 568970155 /nfs/dbraw/zinc/97/01/55/568970155.db2.gz FBFKNLZDICFTDU-UHFFFAOYSA-N 0 0 406.942 2.481 50 0 HEAARN COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OC ZINC000008110282 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/nfs/dbraw/zinc/25/37/82/569253782.db2.gz UOLCLCNGEPJFCB-HNNXBMFYSA-N 0 0 414.512 2.457 50 0 HEAARN O=C(N[C@@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 ZINC000010219200 569253832 /nfs/dbraw/zinc/25/38/32/569253832.db2.gz XMDZAUSLTROEMQ-VQIMIIECSA-N 0 0 416.499 2.398 50 0 HEAARN CCn1nnc2c1ncnc2N1CCN(C(=O)NCc2cccc3ccccc32)CC1 ZINC000013534985 569255951 /nfs/dbraw/zinc/25/59/51/569255951.db2.gz TXYYZVQQGWPJIV-UHFFFAOYSA-N 0 0 416.489 2.426 50 0 HEAARN CCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccnn3C)sc2c1 ZINC000013655250 569256804 /nfs/dbraw/zinc/25/68/04/569256804.db2.gz UHGASQJTBFBKMW-UHFFFAOYSA-N 0 0 415.519 2.408 50 0 HEAARN COc1cccc2cc(-c3nnc(NC(=O)[C@@H]4CCCN(S(C)(=O)=O)C4)o3)oc21 ZINC000013790742 569257688 /nfs/dbraw/zinc/25/76/88/569257688.db2.gz CFBFZNCYJVCCGC-GFCCVEGCSA-N 0 0 420.447 2.102 50 0 HEAARN COc1cccc2cc(-c3nnc(NC(=O)[C@H]4CCCN(S(C)(=O)=O)C4)o3)oc21 ZINC000013790744 569257691 /nfs/dbraw/zinc/25/76/91/569257691.db2.gz CFBFZNCYJVCCGC-LBPRGKRZSA-N 0 0 420.447 2.102 50 0 HEAARN CCOc1ccc(CN(C)Cn2nc(C(=O)NC)c3ccccc3c2=O)cc1OC ZINC000014205485 569258936 /nfs/dbraw/zinc/25/89/36/569258936.db2.gz RPNRJZGEFFDRJC-UHFFFAOYSA-N 0 0 410.474 2.253 50 0 HEAARN COc1ccc(-c2nnc(SCC(=O)N3CCc4sccc4C3)n2N)cc1 ZINC000014229624 569258996 /nfs/dbraw/zinc/25/89/96/569258996.db2.gz UGPYAHKGNXZRMC-UHFFFAOYSA-N 0 0 401.517 2.406 50 0 HEAARN CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)c1 ZINC000014252053 569259177 /nfs/dbraw/zinc/25/91/77/569259177.db2.gz CUFAFXYDWGLBKP-QFIPXVFZSA-N 0 0 424.501 2.234 50 0 HEAARN Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N[C@@H](C)c1ccccc1Cl ZINC000014408609 569259909 /nfs/dbraw/zinc/25/99/09/569259909.db2.gz CZSAKRZEDNYVFD-ZDUSSCGKSA-N 0 0 404.898 2.378 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2CCOCC2)c2ccc(F)cc2)cc1 ZINC000016839638 569264289 /nfs/dbraw/zinc/26/42/89/569264289.db2.gz ZJHINWNWAZUEFH-LJQANCHMSA-N 0 0 408.495 2.023 50 0 HEAARN Cc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2nccnc21 ZINC000016840576 569264399 /nfs/dbraw/zinc/26/43/99/569264399.db2.gz FQPDWJNVHQPROL-UHFFFAOYSA-N 0 0 415.453 2.257 50 0 HEAARN Fc1ccc(-c2nnc(SCCn3ccnc3)n2CCN2CCOCC2)cc1 ZINC000089793872 569265227 /nfs/dbraw/zinc/26/52/27/569265227.db2.gz PQYUVAUTCPJKDC-UHFFFAOYSA-N 0 0 402.499 2.405 50 0 HEAARN COc1cc(C)c(C)cc1S(=O)(=O)NCC(=O)N1CCO[C@@H](c2ccccc2)C1 ZINC000016847522 569265328 /nfs/dbraw/zinc/26/53/28/569265328.db2.gz QTYHOHUNSJXWLU-LJQANCHMSA-N 0 0 418.515 2.190 50 0 HEAARN COc1ccc(OC)c(Nc2nc(CC(=O)N3CCN(C(C)=O)CC3)cs2)c1 ZINC000016850258 569265782 /nfs/dbraw/zinc/26/57/82/569265782.db2.gz OORWTGJKOKSSSM-UHFFFAOYSA-N 0 0 404.492 2.137 50 0 HEAARN O=C(Cn1c(=O)oc2ccc(NC(=O)[C@@H]3CCCc4c[nH]nc43)cc21)N1CCCCC1 ZINC000089807353 569266304 /nfs/dbraw/zinc/26/63/04/569266304.db2.gz GFBMTTGUEVMYJW-MRXNPFEDSA-N 0 0 423.473 2.389 50 0 HEAARN O[C@@H](COc1cccc2ccccc21)Cn1cnc2c1ncnc2N1CCOCC1 ZINC000089873255 569267578 /nfs/dbraw/zinc/26/75/78/569267578.db2.gz QOLYGVCAZQDECA-QGZVFWFLSA-N 0 0 405.458 2.256 50 0 HEAARN COc1ccc(Cn2c(=O)[nH]c([O-])c([C@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2=O)cc1 ZINC000016956696 569268440 /nfs/dbraw/zinc/26/84/40/569268440.db2.gz UDSNPDRITUGCKL-HXUWFJFHSA-N 0 0 418.453 2.016 50 0 biogenic HEAARN COc1ccc(SCC(=O)NN2C(=O)N[C@](C)(c3cccc(OC)c3)C2=O)cc1 ZINC000089917230 569268552 /nfs/dbraw/zinc/26/85/52/569268552.db2.gz GAPIHNNEGBGYRD-HXUWFJFHSA-N 0 0 415.471 2.294 50 0 HEAARN CCCCN(C(=O)CSc1nc2cnccc2n1CC)[C@@H]1CCS(=O)(=O)C1 ZINC000089954692 569269847 /nfs/dbraw/zinc/26/98/47/569269847.db2.gz MJROOZYLKYVCFK-CQSZACIVSA-N 0 0 410.565 2.359 50 0 HEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NC3CC3)c12 ZINC000016992996 569270750 /nfs/dbraw/zinc/27/07/50/569270750.db2.gz WAYGRYIJUTYVGJ-ZDUSSCGKSA-N 0 0 400.460 2.252 50 0 HEAARN O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(c2ccccc2F)CC1 ZINC000017177850 569276255 /nfs/dbraw/zinc/27/62/55/569276255.db2.gz KLEPQLVTYKDEDM-CQSZACIVSA-N 0 0 414.506 2.257 50 0 HEAARN Cc1csc(SCCn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1 ZINC000001267566 569281699 /nfs/dbraw/zinc/28/16/99/569281699.db2.gz MBYVRHCBJXWIDO-UHFFFAOYSA-N 0 0 420.564 2.361 50 0 HEAARN COc1ccc(NC(=O)CC[C@H]2NC(=O)N(CCc3ccccc3OC)C2=O)cn1 ZINC000252528071 569292652 /nfs/dbraw/zinc/29/26/52/569292652.db2.gz DZMWJALGTMWRMD-MRXNPFEDSA-N 0 0 412.446 2.185 50 0 HEAARN COc1ccc(CNC(=O)CC[C@H]2NC(=O)N(Cc3ccccc3)C2=O)cc1OC ZINC000252527872 569292658 /nfs/dbraw/zinc/29/26/58/569292658.db2.gz DOTIJEGBQZEYKS-QGZVFWFLSA-N 0 0 411.458 2.425 50 0 HEAARN O=C(CC[C@H]1NC(=O)N(Cc2ccccc2)C1=O)NCCn1cnc2ccccc21 ZINC000252536487 569292892 /nfs/dbraw/zinc/29/28/92/569292892.db2.gz IRRSAAWEOQTQCZ-GOSISDBHSA-N 0 0 405.458 2.258 50 0 HEAARN O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCC[C@H](Oc2ncccc2F)C1 ZINC000252538977 569293195 /nfs/dbraw/zinc/29/31/95/569293195.db2.gz NOWKOAGREHQJTB-ARFHVFGLSA-N 0 0 403.454 2.156 50 0 HEAARN CC[C@H](C)[C@@H](CO)NC(=O)CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O ZINC000252549499 569294044 /nfs/dbraw/zinc/29/40/44/569294044.db2.gz RJMDUFBYGLSZSU-GDIGMMSISA-N 0 0 414.506 2.139 50 0 HEAARN O=C(C[C@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)N1CCO[C@H](c2ccccc2)C1 ZINC000252550189 569294120 /nfs/dbraw/zinc/29/41/20/569294120.db2.gz SEVJTKUILYBAGS-MOPGFXCFSA-N 0 0 411.433 2.441 50 0 HEAARN CCN1CCN(C(=O)Cn2cc(C)s/c2=N\C(=O)c2cccc(Cl)c2)CC1 ZINC000037428517 569298885 /nfs/dbraw/zinc/29/88/85/569298885.db2.gz CPNZXVUFCSSQEE-VZCXRCSSSA-N 0 0 406.939 2.417 50 0 HEAARN CC(C)[C@H]1N(C(=O)N2CCOCC2)CCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000007660504 569299343 /nfs/dbraw/zinc/29/93/43/569299343.db2.gz HBAUAPZMAZLICZ-INIZCTEOSA-N 0 0 401.916 2.081 50 0 HEAARN Cc1ccc(NC(=O)CN2CCN(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)CC2)cc1 ZINC000037477439 569300763 /nfs/dbraw/zinc/30/07/63/569300763.db2.gz RGJKFMKJCQCCIJ-SVFBPWRDSA-N 0 0 400.567 2.492 50 0 HEAARN Cc1ccc(C(=O)Nc2nccnc2C(=O)NC2CCN(C(=O)C(C)C)CC2)cc1 ZINC000037574682 569307529 /nfs/dbraw/zinc/30/75/29/569307529.db2.gz NKWKTCLLXBNAQK-UHFFFAOYSA-N 0 0 409.490 2.414 50 0 HEAARN CN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000007763631 569307730 /nfs/dbraw/zinc/30/77/30/569307730.db2.gz FFYHPHFUYIDPSD-GFCCVEGCSA-N 0 0 412.562 2.079 50 0 HEAARN CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1nnc2ccccc2c1=O ZINC000007764018 569308027 /nfs/dbraw/zinc/30/80/27/569308027.db2.gz UUSQAUAUBOJZDO-UHFFFAOYSA-N 0 0 410.459 2.342 50 0 HEAARN O=C(CNC(=O)Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000007813335 569312362 /nfs/dbraw/zinc/31/23/62/569312362.db2.gz JAHVQNKEWRYPFR-UHFFFAOYSA-N 0 0 415.515 2.159 50 0 HEAARN CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2cccn2C)C1=O ZINC000007856731 569314796 /nfs/dbraw/zinc/31/47/96/569314796.db2.gz XKSHWGCWLPXFFS-GCJKJVERSA-N 0 0 409.490 2.051 50 0 HEAARN Cc1cccnc1NC(=O)[C@@H]1CCCN([C@H](C)C(=O)Nc2sccc2C(N)=O)C1 ZINC000252676328 569319630 /nfs/dbraw/zinc/31/96/30/569319630.db2.gz WTOKRPZHAJEDNN-ZIAGYGMSSA-N 0 0 415.519 2.228 50 0 HEAARN COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)cc1 ZINC000002233376 569320064 /nfs/dbraw/zinc/32/00/64/569320064.db2.gz WMJWPPLHUXPEQB-LJQANCHMSA-N 0 0 421.375 2.478 50 0 biogenic HEAARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000004369717 569356890 /nfs/dbraw/zinc/35/68/90/569356890.db2.gz VYDRQXWBVHHFMM-GUTAHZMQSA-N 0 0 418.530 2.454 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCSCC2)cc1 ZINC000253398462 569365385 /nfs/dbraw/zinc/36/53/85/569365385.db2.gz HFSROLZBVJEXSU-KRWDZBQOSA-N 0 0 409.533 2.306 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccoc2)N2CCSCC2)cc1 ZINC000253399376 569365453 /nfs/dbraw/zinc/36/54/53/569365453.db2.gz IYPGAIBWQXKHKV-SFHVURJKSA-N 0 0 409.533 2.306 50 0 HEAARN COc1ccc([C@@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc1O ZINC000253408755 569366474 /nfs/dbraw/zinc/36/64/74/569366474.db2.gz LARFLFPVWIHJEQ-OAHLLOKOSA-N 0 0 402.447 2.053 50 0 biogenic HEAARN O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCOC[C@@H]1c1nc[nH]n1 ZINC000253416711 569367296 /nfs/dbraw/zinc/36/72/96/569367296.db2.gz IIMYXTXHGKDYDO-CQSZACIVSA-N 0 0 403.240 2.171 50 0 HEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000002308655 569372812 /nfs/dbraw/zinc/37/28/12/569372812.db2.gz SVMYQPSHAOSWMI-GTVARFKMSA-N 0 0 406.463 2.114 50 0 HEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002308653 569372829 /nfs/dbraw/zinc/37/28/29/569372829.db2.gz SVMYQPSHAOSWMI-LYPXWFNGSA-N 0 0 406.463 2.114 50 0 HEAARN Cc1ccccc1N1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(F)c2)CC1 ZINC000055036918 569376170 /nfs/dbraw/zinc/37/61/70/569376170.db2.gz RJJAKCWXLTZHBM-JOCHJYFZSA-N 0 0 424.520 2.173 50 0 HEAARN COc1ccc(OC)c(N2C(=O)[C@H]3[C@H]4C=CC=NN4[C@H](C(=O)C(C)(C)C)[C@H]3C2=O)c1 ZINC000253486884 569381781 /nfs/dbraw/zinc/38/17/81/569381781.db2.gz APZLAPIVUFZDQS-QCSYZSNVSA-N 0 0 411.458 2.033 50 0 HEAARN COc1ccc(CCN2C(=O)N[C@H](CC(=O)NCc3ccccc3)C2=O)cc1OC ZINC000253535716 569382859 /nfs/dbraw/zinc/38/28/59/569382859.db2.gz BCEJYVAGZVNRCP-QGZVFWFLSA-N 0 0 411.458 2.078 50 0 HEAARN COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(F)cc2)cc1OC ZINC000002360983 569386405 /nfs/dbraw/zinc/38/64/05/569386405.db2.gz JCSCRPXZMQOXOO-UHFFFAOYSA-N 0 0 408.451 2.317 50 0 HEAARN Cc1nc2oc3c(ncnc3N(C[C@@H](C)O)C[C@@H](C)O)c2c2c1COC(C)(C)C2 ZINC000002436931 569399739 /nfs/dbraw/zinc/39/97/39/569399739.db2.gz XVOCAENNKPTHNL-VXGBXAGGSA-N 0 0 400.479 2.499 50 0 HEAARN CC(=O)OCCCNC(=O)/C(=C\c1ccc(OC(C)=O)cc1)NC(=O)c1ccccc1 ZINC000012652851 569402275 /nfs/dbraw/zinc/40/22/75/569402275.db2.gz HAQXHGCJEOGDMA-RCCKNPSSSA-N 0 0 424.453 2.452 50 0 biogenic HEAARN C[C@@H](OC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1)C(=O)N(C)C1CCCCC1 ZINC000012811178 569403789 /nfs/dbraw/zinc/40/37/89/569403789.db2.gz DPWDQTVLBQBFRT-UONOGXRCSA-N 0 0 414.499 2.215 50 0 HEAARN Cc1ccc(-n2nnc3c2ncnc3N2CCN(C(=O)Cc3ccccc3)CC2)cc1 ZINC000013036870 569407585 /nfs/dbraw/zinc/40/75/85/569407585.db2.gz PSHIMFOSJFGIQJ-UHFFFAOYSA-N 0 0 413.485 2.410 50 0 HEAARN C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccco3)cc2)C1 ZINC000013041031 569408020 /nfs/dbraw/zinc/40/80/20/569408020.db2.gz CLHYMHFEJNMWJX-HNNXBMFYSA-N 0 0 419.503 2.459 50 0 HEAARN CCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)s1 ZINC000013056836 569408195 /nfs/dbraw/zinc/40/81/95/569408195.db2.gz FVVPZTXYHAJWGV-UHFFFAOYSA-N 0 0 422.532 2.343 50 0 HEAARN NC(=O)CNS(=O)(=O)c1cccc(C(=O)OCc2c(Cl)cccc2Cl)c1 ZINC000013145770 569409992 /nfs/dbraw/zinc/40/99/92/569409992.db2.gz GERMOZCVGSTWFN-UHFFFAOYSA-N 0 0 417.270 2.114 50 0 HEAARN CCn1c2nnc(CCC(=O)NCc3ccccc3OC)n2c2ccsc2c1=O ZINC000013362799 569411943 /nfs/dbraw/zinc/41/19/43/569411943.db2.gz WJVNEUBKNKQYSP-UHFFFAOYSA-N 0 0 411.487 2.383 50 0 HEAARN Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2Cl)cc1 ZINC000013371332 569412886 /nfs/dbraw/zinc/41/28/86/569412886.db2.gz AWSNGUNUSTZCRE-ROUUACIJSA-N 0 0 413.948 2.378 50 0 HEAARN O=S(=O)(c1ccc(Cl)cc1)[C@H]1CS(=O)(=O)C[C@@H]1NCCc1cccs1 ZINC000013371949 569413029 /nfs/dbraw/zinc/41/30/29/569413029.db2.gz UKMGVTDLLZMHEJ-HOTGVXAUSA-N 0 0 419.977 2.173 50 0 HEAARN CNC(=O)c1cc(O[C@H]2CCCN(C(=O)[C@@H](C)Cc3c(C)noc3C)C2)ccn1 ZINC000328591820 569415193 /nfs/dbraw/zinc/41/51/93/569415193.db2.gz PCDSILHNUOOWKY-GUYCJALGSA-N 0 0 400.479 2.295 50 0 HEAARN COCC[C@@H]1COCCN1C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 ZINC000328594159 569415652 /nfs/dbraw/zinc/41/56/52/569415652.db2.gz VRYHTXYXWPGNRE-GOSISDBHSA-N 0 0 408.454 2.360 50 0 HEAARN CCCCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](C)C(=O)Nc3ccccc32)CC1 ZINC000078869217 569420913 /nfs/dbraw/zinc/42/09/13/569420913.db2.gz OEBPMNRQBKEZRS-OAHLLOKOSA-N 0 0 407.536 2.450 50 0 HEAARN CCOC(=O)CCCNS(=O)(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000078869778 569420956 /nfs/dbraw/zinc/42/09/56/569420956.db2.gz UUGOEGDZHZPFGK-QGZVFWFLSA-N 0 0 412.508 2.050 50 0 HEAARN COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(CC[S@@](C)=O)CC2)cc1 ZINC000078969604 569422384 /nfs/dbraw/zinc/42/23/84/569422384.db2.gz VXMPWHKUMHIOSR-PBBNMVCDSA-N 0 0 415.559 2.371 50 0 HEAARN C[C@H](CS(C)(=O)=O)N(C)C(=O)c1cc(Cl)ccc1I ZINC000078994035 569423177 /nfs/dbraw/zinc/42/31/77/569423177.db2.gz ITLWNQOFLCCMCY-MRVPVSSYSA-N 0 0 415.680 2.450 50 0 HEAARN CNC(=O)Cc1nc(CS(=O)(=O)c2nccn2-c2cc(C)ccc2C)cs1 ZINC000079024223 569424644 /nfs/dbraw/zinc/42/46/44/569424644.db2.gz KPVZNYFRDIYCIM-UHFFFAOYSA-N 0 0 404.517 2.208 50 0 HEAARN C[C@@H](NC(=O)[C@H](C)N1C(=O)NC2(CCCC2)C1=O)c1noc(Cc2ccccc2)n1 ZINC000079024957 569424778 /nfs/dbraw/zinc/42/47/78/569424778.db2.gz XWVFHNQRQIULTC-KGLIPLIRSA-N 0 0 411.462 2.091 50 0 HEAARN CCn1c(CN2C[C@@H]3CCC[C@@H]32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000079051892 569425568 /nfs/dbraw/zinc/42/55/68/569425568.db2.gz KRKLXDSQEKLMJO-YJBOKZPZSA-N 0 0 404.536 2.061 50 0 HEAARN CCOc1ccc(-n2ncc(C(=O)N[C@@H]3CCCCC[C@@H]3C(=O)OC)c2C)nn1 ZINC000079072396 569426817 /nfs/dbraw/zinc/42/68/17/569426817.db2.gz GBUCVMIDSFVFEF-GOEBONIOSA-N 0 0 401.467 2.221 50 0 HEAARN O=S(=O)(c1ccc2nc(Cl)cnc2c1)N1CCN(Cc2ccccn2)CC1 ZINC000079108354 569427887 /nfs/dbraw/zinc/42/78/87/569427887.db2.gz ACQGJFQZIRLRCR-UHFFFAOYSA-N 0 0 403.895 2.185 50 0 HEAARN COc1cccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)c1 ZINC000079112504 569428217 /nfs/dbraw/zinc/42/82/17/569428217.db2.gz WSFJCEBLHRSBBZ-SFHVURJKSA-N 0 0 423.516 2.177 50 0 HEAARN O=C(Nc1ccc2c(c1)OCCO2)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl ZINC000019797447 569430345 /nfs/dbraw/zinc/43/03/45/569430345.db2.gz LJTVLFNRNGEAFQ-UHFFFAOYSA-N 0 0 422.846 2.430 50 0 HEAARN COc1ccc(CCc2nc(NC(=O)C[C@@H]3NC(=O)c4ccccc43)n[nH]2)cc1OC ZINC000079478392 569431627 /nfs/dbraw/zinc/43/16/27/569431627.db2.gz NNPOTLTYNHGODU-INIZCTEOSA-N 0 0 421.457 2.420 50 0 HEAARN COC(=O)N1CCN(C(=O)C2CN(c3ncc(C(F)(F)F)cc3Cl)C2)CC1 ZINC000263639760 571043511 /nfs/dbraw/zinc/04/35/11/571043511.db2.gz HWYSLBFKWNPGDJ-UHFFFAOYSA-N 0 0 406.792 2.101 50 0 HEAARN O=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCc1nc2ccccc2c(=O)[nH]1 ZINC000008482205 571055203 /nfs/dbraw/zinc/05/52/03/571055203.db2.gz HTSBIJKRCQKTDV-UHFFFAOYSA-N 0 0 404.426 2.383 50 0 HEAARN CCOc1ccc(-n2ccn(CC(=O)Nc3ccc(N(C)C)cc3)c(=O)c2=O)cc1 ZINC000067255910 571055898 /nfs/dbraw/zinc/05/58/98/571055898.db2.gz NMGIBIHYLKJHKD-UHFFFAOYSA-N 0 0 408.458 2.103 50 0 HEAARN COCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCCC2)n1 ZINC000067256889 571056375 /nfs/dbraw/zinc/05/63/75/571056375.db2.gz LZDLAVDQTZUQAC-UHFFFAOYSA-N 0 0 406.870 2.291 50 0 HEAARN Cc1nc(-c2cccc(F)c2)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1CCO ZINC000067316798 571075810 /nfs/dbraw/zinc/07/58/10/571075810.db2.gz QLVFNOHNNNBXAR-UHFFFAOYSA-N 0 0 413.424 2.348 50 0 HEAARN COC(=O)c1ccc(C)c(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 ZINC000038851916 571088433 /nfs/dbraw/zinc/08/84/33/571088433.db2.gz MHLXIEOTBALENL-GOSISDBHSA-N 0 0 418.471 2.337 50 0 HEAARN O=C(O[C@H]1OC(=O)C(Cl)=C1N1CCOCC1)c1ccccc1Br ZINC000008683190 571101377 /nfs/dbraw/zinc/10/13/77/571101377.db2.gz IGIHKGJGLULWMQ-HNNXBMFYSA-N 0 0 402.628 2.271 50 0 HEAARN Cc1ccc(O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 ZINC000008705855 571103595 /nfs/dbraw/zinc/10/35/95/571103595.db2.gz WLGJVOFQASVDDJ-OAHLLOKOSA-N 0 0 420.487 2.128 50 0 HEAARN COc1ccc(C2=NN(C(=O)CN3CCCC[C@@H]3C(N)=O)[C@H](c3ccco3)C2)cc1 ZINC000008707306 571103870 /nfs/dbraw/zinc/10/38/70/571103870.db2.gz CRLSNSVIRVVLNU-MOPGFXCFSA-N 0 0 410.474 2.306 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1)N1CCCCCC1 ZINC000008719557 571106421 /nfs/dbraw/zinc/10/64/21/571106421.db2.gz XJCTUMYIBBAUPE-UHFFFAOYSA-N 0 0 419.547 2.375 50 0 HEAARN COc1ccc(CCNC(=O)CSCC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000008727901 571108820 /nfs/dbraw/zinc/10/88/20/571108820.db2.gz VXBAXWUTBQSRTJ-UHFFFAOYSA-N 0 0 402.472 2.455 50 0 HEAARN CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](CC(C)C)(c3ccccc3)C2=O)cc1 ZINC000008734121 571109499 /nfs/dbraw/zinc/10/94/99/571109499.db2.gz NMQLZTLLBAOQPE-HSZRJFAPSA-N 0 0 422.485 2.478 50 0 HEAARN CC1(C)NC(=O)N(CCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)C1=O ZINC000008749581 571111783 /nfs/dbraw/zinc/11/17/83/571111783.db2.gz WCWZTYGZUGCSOV-UHFFFAOYSA-N 0 0 410.478 2.331 50 0 HEAARN CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)C1=O ZINC000008769341 571116636 /nfs/dbraw/zinc/11/66/36/571116636.db2.gz ZYJFZAIDWDFSEA-QGZVFWFLSA-N 0 0 420.520 2.185 50 0 HEAARN O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCc1ccccn1 ZINC000008792474 571120075 /nfs/dbraw/zinc/12/00/75/571120075.db2.gz CLMXHMWTCGBBRN-IBGZPJMESA-N 0 0 405.458 2.122 50 0 biogenic HEAARN CCOc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCC(C)CC3)C2)cc1 ZINC000008811653 571120981 /nfs/dbraw/zinc/12/09/81/571120981.db2.gz XJZDHGVXKSHAII-IBGZPJMESA-N 0 0 423.579 2.390 50 0 HEAARN COc1ccc(N2CCn3c2nn(Cc2c(F)cccc2Cl)c(=O)c3=O)cc1 ZINC000008849331 571126373 /nfs/dbraw/zinc/12/63/73/571126373.db2.gz ZTFDORQRTHUTGQ-UHFFFAOYSA-N 0 0 402.813 2.406 50 0 HEAARN CC(=O)Nc1ccc(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000039978225 571135662 /nfs/dbraw/zinc/13/56/62/571135662.db2.gz YLYDIRRUAKUFPD-FQEVSTJZSA-N 0 0 400.500 2.403 50 0 HEAARN COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCSCc2ccsc2)cc1 ZINC000039996916 571137367 /nfs/dbraw/zinc/13/73/67/571137367.db2.gz VSFAGFSESLVMHF-CYBMUJFWSA-N 0 0 414.574 2.473 50 0 HEAARN COCCCN1C(=O)c2ccc(C(=O)N3CCN(C)C[C@@H]3c3ccccc3)cc2C1=O ZINC000040013001 571138340 /nfs/dbraw/zinc/13/83/40/571138340.db2.gz CDXTWOJKJCSLPK-OAQYLSRUSA-N 0 0 421.497 2.448 50 0 HEAARN O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(Cn2ccnc2)cc1 ZINC000040023559 571139470 /nfs/dbraw/zinc/13/94/70/571139470.db2.gz IYUULBXRTKLOHC-UHFFFAOYSA-N 0 0 409.490 2.192 50 0 HEAARN CNC(=O)[C@@H]1CN(C(=O)COC(=O)[C@H](C)Sc2ccccc2)c2ccccc2O1 ZINC000040023426 571139492 /nfs/dbraw/zinc/13/94/92/571139492.db2.gz LLIXDFGGSAVPPI-KSSFIOAISA-N 0 0 414.483 2.251 50 0 HEAARN CCN(CC(=O)Nc1cccc(OC)c1)C(=O)Cn1nc(-c2cccs2)oc1=O ZINC000040024167 571139717 /nfs/dbraw/zinc/13/97/17/571139717.db2.gz GMFLHBJWMFWKNS-UHFFFAOYSA-N 0 0 416.459 2.061 50 0 HEAARN CN(CCC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000040024988 571139993 /nfs/dbraw/zinc/13/99/93/571139993.db2.gz FPZYPHANGLZCAW-UHFFFAOYSA-N 0 0 419.485 2.276 50 0 HEAARN Cc1ccc2nc(COc3cccc(C(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c3)cn2c1 ZINC000040039983 571142275 /nfs/dbraw/zinc/14/22/75/571142275.db2.gz HIUMSCQPPJUEFE-GOSISDBHSA-N 0 0 413.499 2.481 50 0 HEAARN Cc1nn(Cc2ccc(OC(F)(F)F)cc2)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000040051306 571145207 /nfs/dbraw/zinc/14/52/07/571145207.db2.gz ZTJPGDVGLYIHRE-UHFFFAOYSA-N 0 0 419.425 2.468 50 0 HEAARN O=C(Cc1ccc2c(c1)OCCO2)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 ZINC000040063363 571147980 /nfs/dbraw/zinc/14/79/80/571147980.db2.gz LIOPNQOSGZFDDT-UHFFFAOYSA-N 0 0 420.469 2.395 50 0 HEAARN O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(O)c2)N1[C@H]1CCS(=O)(=O)C1 ZINC000008917284 571153249 /nfs/dbraw/zinc/15/32/49/571153249.db2.gz YNQWMAQDSYXNQF-UGSOOPFHSA-N 0 0 411.435 2.231 50 0 HEAARN C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000008924125 571160058 /nfs/dbraw/zinc/16/00/58/571160058.db2.gz CPTDXKCWVRMCLO-OPAMFIHVSA-N 0 0 413.474 2.232 50 0 HEAARN O=C(CN1CCOCC1)N1CCN(C(=O)Nc2ccccc2Cc2ccccc2)CC1 ZINC000040098872 571162494 /nfs/dbraw/zinc/16/24/94/571162494.db2.gz DRTNLOTTWPJPOI-UHFFFAOYSA-N 0 0 422.529 2.286 50 0 HEAARN O=C(Nc1ccc(OCC(F)(F)F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000040104349 571165239 /nfs/dbraw/zinc/16/52/39/571165239.db2.gz PUFHMWOSLFZPSL-OAHLLOKOSA-N 0 0 401.385 2.483 50 0 HEAARN O=C(CN1CCN(C(=O)Nc2ccc(OCC(F)(F)F)cc2)CC1)N1CCCC1 ZINC000040104346 571165304 /nfs/dbraw/zinc/16/53/04/571165304.db2.gz BGYNQUYALSQACU-UHFFFAOYSA-N 0 0 414.428 2.400 50 0 HEAARN O=C(CS(=O)(=O)Cc1cc(Cl)c2c(c1)OCCO2)NCc1ccccc1F ZINC000040106119 571166719 /nfs/dbraw/zinc/16/67/19/571166719.db2.gz JXSIPLXGXOPYFA-UHFFFAOYSA-N 0 0 413.854 2.482 50 0 HEAARN Cc1nccn1-c1cc(CNC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)ccn1 ZINC000040108357 571168025 /nfs/dbraw/zinc/16/80/25/571168025.db2.gz HCNFRBBNMNBGPI-FQEVSTJZSA-N 0 0 403.486 2.283 50 0 HEAARN COCCNc1nc(SC)nc2c1cnn2CCNC(=O)Cc1cccc(C)c1 ZINC000008943921 571170258 /nfs/dbraw/zinc/17/02/58/571170258.db2.gz ARTCUBRTHNCUGL-UHFFFAOYSA-N 0 0 414.535 2.274 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)o1 ZINC000040116518 571173978 /nfs/dbraw/zinc/17/39/78/571173978.db2.gz HORNCFKEVQETHT-LJQANCHMSA-N 0 0 417.443 2.243 50 0 HEAARN CN1CCN([C@H](CNC(=O)Nc2ccc(-n3cccn3)nc2)c2cccs2)CC1 ZINC000040120981 571176930 /nfs/dbraw/zinc/17/69/30/571176930.db2.gz FFOUGZYFHANSLT-QGZVFWFLSA-N 0 0 411.535 2.439 50 0 HEAARN Cc1ccc2c(O)c(C(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cnc2n1 ZINC000040122817 571178509 /nfs/dbraw/zinc/17/85/09/571178509.db2.gz GZXYVYDSGRQFMN-UHFFFAOYSA-N 0 0 404.470 2.400 50 0 HEAARN COc1ccc(-c2nn(CC(=O)NC[C@H]3CCCO3)c(=O)c3nc(C)sc32)cc1 ZINC000008955401 571181278 /nfs/dbraw/zinc/18/12/78/571181278.db2.gz YOMNOTGLOKROTL-OAHLLOKOSA-N 0 0 414.487 2.132 50 0 HEAARN Cc1nc2c(s1)c(-c1ccc(F)cc1)nn(CC(=O)NC[C@H]1CCCO1)c2=O ZINC000008955526 571181325 /nfs/dbraw/zinc/18/13/25/571181325.db2.gz CJTBTEYMSQETHS-CQSZACIVSA-N 0 0 402.451 2.263 50 0 HEAARN CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(CN(CC)C(C)=O)c2)C1 ZINC000040133728 571186375 /nfs/dbraw/zinc/18/63/75/571186375.db2.gz QUWYJBHRZNKIPJ-SFHVURJKSA-N 0 0 409.552 2.445 50 0 HEAARN Cn1ccnc1COc1ccc(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1 ZINC000040145226 571195483 /nfs/dbraw/zinc/19/54/83/571195483.db2.gz FCONEYVUVFXVAH-UHFFFAOYSA-N 0 0 411.506 2.363 50 0 HEAARN COc1ccc(OCC(=O)N[C@H]2CC[C@@H](n3cc(C(=O)NC(C)C)nn3)CC2)cc1 ZINC000244626483 571197251 /nfs/dbraw/zinc/19/72/51/571197251.db2.gz FMLNHCXFMTZEDU-IYBDPMFKSA-N 0 0 415.494 2.104 50 0 HEAARN COCCn1c(Cc2ccccc2)nnc1S[C@@H](C)c1nc(N)nc(N(C)C)n1 ZINC000008980742 571198508 /nfs/dbraw/zinc/19/85/08/571198508.db2.gz MGRPLSPLCSICOF-ZDUSSCGKSA-N 0 0 414.539 2.202 50 0 HEAARN O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cnns1 ZINC000040151809 571199478 /nfs/dbraw/zinc/19/94/78/571199478.db2.gz GBEFERJQGKLSQZ-UHFFFAOYSA-N 0 0 418.456 2.362 50 0 HEAARN Cc1c(C(=O)N(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cnn1-c1ccccc1 ZINC000040153221 571200892 /nfs/dbraw/zinc/20/08/92/571200892.db2.gz UTPBUHJKXUVKCR-UHFFFAOYSA-N 0 0 413.455 2.413 50 0 HEAARN CCCc1c(C(=O)NCc2ccnc(N3CCOCC3)c2)[nH]c(C)c1C(=O)OC ZINC000040153877 571201132 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O=C(Nc1nc2c(s1)CCC2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000009502373 571263418 /nfs/dbraw/zinc/26/34/18/571263418.db2.gz GMWGMXXBKDQKGJ-UHFFFAOYSA-N 0 0 411.480 2.044 50 0 HEAARN NC(=O)c1ccc(NC(=O)CSc2ncc(CO)n2Cc2ccc(F)cc2)cc1 ZINC000009529169 571266525 /nfs/dbraw/zinc/26/65/25/571266525.db2.gz LEYRUJQDNDXIGF-UHFFFAOYSA-N 0 0 414.462 2.393 50 0 HEAARN O=C(N[C@H]1CCOc2ccccc21)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 ZINC000009549087 571267977 /nfs/dbraw/zinc/26/79/77/571267977.db2.gz OMLDBAJUVZIJGM-APWZRJJASA-N 0 0 416.499 2.398 50 0 HEAARN COc1ccc(OCC(=O)n2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1 ZINC000009569728 571268713 /nfs/dbraw/zinc/26/87/13/571268713.db2.gz XJYLPKRPDQMUCO-UHFFFAOYSA-N 0 0 407.492 2.402 50 0 HEAARN Cc1nn(C(=O)c2cc3ccccc3oc2=O)c(C)c1S(=O)(=O)N1CCCC1 ZINC000009569750 571268741 /nfs/dbraw/zinc/26/87/41/571268741.db2.gz SOZUBMGAJBONOT-UHFFFAOYSA-N 0 0 401.444 2.079 50 0 HEAARN Cc1nn(C(=O)c2cc3ccccc3oc2=O)c(C)c1S(=O)(=O)N1CCCCC1 ZINC000009569752 571268759 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O=C([C@@H]1COCC(=O)N1Cc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000070641318 571270806 /nfs/dbraw/zinc/27/08/06/571270806.db2.gz ILYSCKLREOVMIF-FQEVSTJZSA-N 0 0 413.905 2.416 50 0 HEAARN CC(=O)c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009597186 571272527 /nfs/dbraw/zinc/27/25/27/571272527.db2.gz ATUNLPNAZQWEER-SJLPKXTDSA-N 0 0 422.890 2.305 50 0 HEAARN O=C(CNC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)N1CCCC1 ZINC000009678492 571279106 /nfs/dbraw/zinc/27/91/06/571279106.db2.gz LUHDQJLLKNQBBA-NTCAYCPXSA-N 0 0 413.499 2.451 50 0 HEAARN O=C(NCC1CCN(c2cnccn2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000070898644 571281093 /nfs/dbraw/zinc/28/10/93/571281093.db2.gz WVBVFPLKFLCOTM-UHFFFAOYSA-N 0 0 407.396 2.467 50 0 HEAARN Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC[C@H](C(=O)NC2CC2)C1 ZINC000009721605 571281814 /nfs/dbraw/zinc/28/18/14/571281814.db2.gz SNXIRQSGRAHQOU-VFNNOXKTSA-N 0 0 405.476 2.426 50 0 HEAARN CC(=O)c1cccc(NC(=O)CN2CCCN(Cc3ccccc3)S2(=O)=O)c1 ZINC000009726461 571282297 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C[C@@H]1C[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C(=O)O1 ZINC000032736156 525284610 /nfs/dbraw/zinc/28/46/10/525284610.db2.gz CLSUNONXPIIRTD-FZKQIMNGSA-N 0 0 401.440 2.299 50 0 HEAARN CC(=O)c1ccc(N2CCN(C(=O)CNC(=O)c3cc(Cl)ccn3)CC2)cc1 ZINC000008170517 534847468 /nfs/dbraw/zinc/84/74/68/534847468.db2.gz HOJOJRBTKUPLSI-UHFFFAOYSA-N 0 0 400.866 2.016 50 0 HEAARN Cc1cc(OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c2c(c1)oc(=O)c1c2CCCC1 ZINC000040288316 525356036 /nfs/dbraw/zinc/35/60/36/525356036.db2.gz BXLUSUCXQANSCW-AWEZNQCLSA-N 0 0 419.499 2.005 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc1C ZINC000072441474 525545569 /nfs/dbraw/zinc/54/55/69/525545569.db2.gz JUFIISLLHVYTII-UHFFFAOYSA-N 0 0 412.519 2.098 50 0 HEAARN C[C@H](OC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(=O)c1c[nH]c2ccccc21 ZINC000025054204 525882493 /nfs/dbraw/zinc/88/24/93/525882493.db2.gz YHZJGMDLHNABIT-ZDUSSCGKSA-N 0 0 405.410 2.376 50 0 HEAARN C[C@H](OC(=O)[C@H]1COc2ccccc2C1)C(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000032823870 525888665 /nfs/dbraw/zinc/88/86/65/525888665.db2.gz OJXIYBZDUDCFAO-XJKSGUPXSA-N 0 0 403.456 2.424 50 0 HEAARN C[C@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000036386014 525999387 /nfs/dbraw/zinc/99/93/87/525999387.db2.gz CXKIQNRYHZDZDZ-OAHLLOKOSA-N 0 0 405.545 2.032 50 0 HEAARN C[C@@H](Sc1nnc(CCC(N)=O)n1Cc1ccco1)C(=O)N(C)c1ccccc1 ZINC000024753657 526011052 /nfs/dbraw/zinc/01/10/52/526011052.db2.gz XJTCRHQUYMIXBD-CQSZACIVSA-N 0 0 413.503 2.481 50 0 HEAARN CSc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000036386332 526111625 /nfs/dbraw/zinc/11/16/25/526111625.db2.gz YWBRAJOZKJIUQJ-UHFFFAOYSA-N 0 0 423.535 2.493 50 0 HEAARN Cc1csc(=O)n1CCC(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1 ZINC000044579900 526306108 /nfs/dbraw/zinc/30/61/08/526306108.db2.gz RNRVIJPAZZLPBA-UHFFFAOYSA-N 0 0 419.522 2.345 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(c2ccccc2)CC1 ZINC000000953268 526306321 /nfs/dbraw/zinc/30/63/21/526306321.db2.gz PHXGMPHYIQCTNE-UHFFFAOYSA-N 0 0 419.572 2.498 50 0 HEAARN O=C(NCCN1CCOCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000020568032 526319835 /nfs/dbraw/zinc/31/98/35/526319835.db2.gz PHWIJVQDQVTIRJ-NRFANRHFSA-N 0 0 415.515 2.116 50 0 HEAARN O=C(CCN1C(=O)COc2ccccc21)N1CCC[C@H](c2nnc3ccccn32)C1 ZINC000032830551 526478269 /nfs/dbraw/zinc/47/82/69/526478269.db2.gz QICSONOLTKAAPU-INIZCTEOSA-N 0 0 405.458 2.251 50 0 HEAARN O=C(CCNC(=O)c1cccs1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 ZINC000032721793 526508960 /nfs/dbraw/zinc/50/89/60/526508960.db2.gz XDUOMVMSBWKUEG-CYBMUJFWSA-N 0 0 412.558 2.145 50 0 HEAARN Cc1nn([C@@]2(C)CCS(=O)(=O)C2)c(C)c1[C@@H]1SCC(=O)Nc2n[nH]c(C)c21 ZINC000044893162 526536997 /nfs/dbraw/zinc/53/69/97/526536997.db2.gz FFWOXEWCAJCVPA-RDJZCZTQSA-N 0 0 409.537 2.489 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N[C@H](C)C(=O)Nc1cccc(Br)c1 ZINC000032768035 526554283 /nfs/dbraw/zinc/55/42/83/526554283.db2.gz AHNZUPSNTQGANU-SECBINFHSA-N 0 0 402.270 2.359 50 0 HEAARN O=C(CCc1nc2ccccc2[nH]1)N1CCC(C(=O)NCCc2ccccn2)CC1 ZINC000032931384 526652345 /nfs/dbraw/zinc/65/23/45/526652345.db2.gz DNHQMCNXHLEDQQ-UHFFFAOYSA-N 0 0 405.502 2.488 50 0 HEAARN O=C(c1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000032727637 526654892 /nfs/dbraw/zinc/65/48/92/526654892.db2.gz NUHYBWRXRCPBKD-UHFFFAOYSA-N 0 0 416.434 2.022 50 0 HEAARN O=C(c1ccc(CO)o1)N1CCC2(CN(CCOc3ccccc3)C(=O)O2)CC1 ZINC000072428201 526670088 /nfs/dbraw/zinc/67/00/88/526670088.db2.gz ILKPCLJHSJXYRZ-UHFFFAOYSA-N 0 0 400.431 2.278 50 0 HEAARN O=C(CCn1ccc2c1cccc2Cl)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000072405446 526672783 /nfs/dbraw/zinc/67/27/83/526672783.db2.gz FPYVZUDHUXZLEW-OAHLLOKOSA-N 0 0 409.939 2.016 50 0 HEAARN Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)O[C@@H](C)C(=O)N3CCNC3=O)c12 ZINC000032869757 526677971 /nfs/dbraw/zinc/67/79/71/526677971.db2.gz QTPXXIALMFOTAU-NSHDSACASA-N 0 0 412.377 2.434 50 0 HEAARN O=C(CN1C(=O)CNC1=O)NCCCCOc1ccc(OCc2ccccc2)cc1 ZINC000032753623 526708526 /nfs/dbraw/zinc/70/85/26/526708526.db2.gz VYMYUNDSOKXDFN-UHFFFAOYSA-N 0 0 411.458 2.093 50 0 HEAARN O=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 ZINC000022882282 526735421 /nfs/dbraw/zinc/73/54/21/526735421.db2.gz TYZOIBXQYIKMAW-UHFFFAOYSA-N 0 0 402.520 2.113 50 0 HEAARN O=C(CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O)NCc1ccccc1F ZINC000035537192 526763898 /nfs/dbraw/zinc/76/38/98/526763898.db2.gz NKYMXDRHAZJEBN-UHFFFAOYSA-N 0 0 418.856 2.472 50 0 HEAARN Cc1nc(NC(=O)CN2C(=O)NC(C)(C)C2=O)sc1Cc1ccc2c(c1)OCO2 ZINC000040160135 526976764 /nfs/dbraw/zinc/97/67/64/526976764.db2.gz MQQQTKLNICYCFZ-UHFFFAOYSA-N 0 0 416.459 2.040 50 0 HEAARN NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000043727026 526985379 /nfs/dbraw/zinc/98/53/79/526985379.db2.gz VMBKIMCBAZTGFJ-MHORFTMASA-N 0 0 411.820 2.480 50 0 HEAARN O=C(CSc1ccc(C(=O)N2CCCC2)cn1)N1CCN(c2ccccn2)CC1 ZINC000032907208 527031652 /nfs/dbraw/zinc/03/16/52/527031652.db2.gz ASOOYOVXSZYIBN-UHFFFAOYSA-N 0 0 411.531 2.154 50 0 HEAARN Cn1c(C(=O)NCCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc2ccccc21 ZINC000032095567 527042635 /nfs/dbraw/zinc/04/26/35/527042635.db2.gz MWIRBYVWCYLTSS-QGZVFWFLSA-N 0 0 404.470 2.077 50 0 HEAARN O=C(CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)NCc1ccc(Cl)cc1 ZINC000032777692 527087879 /nfs/dbraw/zinc/08/78/79/527087879.db2.gz PYKJIKDYNHHORW-NSHDSACASA-N 0 0 401.897 2.034 50 0 HEAARN NC(=O)c1nn(CC(=O)Nc2ccccc2OC(F)(F)F)c(=O)c2ccccc21 ZINC000032837421 527104138 /nfs/dbraw/zinc/10/41/38/527104138.db2.gz YGUHTPMYICMSRZ-UHFFFAOYSA-N 0 0 406.320 2.033 50 0 HEAARN O=C(C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccc(Cl)s1 ZINC000019991159 527187952 /nfs/dbraw/zinc/18/79/52/527187952.db2.gz VQSREMFFLIWFRF-LJQANCHMSA-N 0 0 406.891 2.498 50 0 HEAARN O=C(Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1)NCC(F)(F)F ZINC000044035728 527235869 /nfs/dbraw/zinc/23/58/69/527235869.db2.gz VTDYPBVVWHTLCP-UHFFFAOYSA-N 0 0 407.348 2.454 50 0 HEAARN O=C(Cc1ccccc1)N1CCC[C@H](C(=O)N2CCN(Cc3ccncc3)CC2)C1 ZINC000032816272 527277297 /nfs/dbraw/zinc/27/72/97/527277297.db2.gz IUUSPIFOWUUJLA-QFIPXVFZSA-N 0 0 406.530 2.207 50 0 HEAARN O=C(Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1)N[C@H]1CCS(=O)(=O)C1 ZINC000032104600 527328457 /nfs/dbraw/zinc/32/84/57/527328457.db2.gz FNFYSESTVJAWHI-SFHVURJKSA-N 0 0 419.478 2.107 50 0 HEAARN O=c1[nH]c2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)c3ccccc3)cc2[nH]c1=O ZINC000032876603 527442998 /nfs/dbraw/zinc/44/29/98/527442998.db2.gz BMUAFVJERJKYGN-LJQANCHMSA-N 0 0 421.478 2.479 50 0 HEAARN O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)[C@@H]1CC(=O)N(Cc2ccco2)C1 ZINC000032904637 527522673 /nfs/dbraw/zinc/52/26/73/527522673.db2.gz PDFYBFAPQYYLGZ-MRXNPFEDSA-N 0 0 410.474 2.441 50 0 HEAARN O=C(/C=C/c1ccco1)N1CCC(CNC(=O)C(=O)NCc2cccs2)CC1 ZINC000043942807 527639006 /nfs/dbraw/zinc/63/90/06/527639006.db2.gz BXSIKVPZYGOHQH-AATRIKPKSA-N 0 0 401.488 2.026 50 0 HEAARN CCCn1c(N)c(N2CCCCC2)c(=O)n(Cc2nc(-c3ccsc3)no2)c1=O ZINC000008223628 535591978 /nfs/dbraw/zinc/59/19/78/535591978.db2.gz BIAQBDQELMVTJZ-UHFFFAOYSA-N 0 0 416.507 2.152 50 0 HEAARN CCS(=O)(=O)N1CCC(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)CC1 ZINC000002953471 535666513 /nfs/dbraw/zinc/66/65/13/535666513.db2.gz DPSRMASKNWYMML-UHFFFAOYSA-N 0 0 413.971 2.359 50 0 HEAARN CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1C ZINC000006781092 535683203 /nfs/dbraw/zinc/68/32/03/535683203.db2.gz IPBDGDIRMNFVPS-UHFFFAOYSA-N 0 0 411.911 2.366 50 0 HEAARN CNC(=O)[C@H]1CN(C(=O)CCc2c(C)nc(SC)nc2C)c2ccccc2O1 ZINC000007827633 536396209 /nfs/dbraw/zinc/39/62/09/536396209.db2.gz SZTSHDRPSLBIIL-QGZVFWFLSA-N 0 0 400.504 2.288 50 0 HEAARN COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1 ZINC000005033495 536735182 /nfs/dbraw/zinc/73/51/82/536735182.db2.gz JSPDMRYSCKVZRH-UHFFFAOYSA-N 0 0 412.515 2.491 50 0 HEAARN O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NC[C@H]1CCCO1 ZINC000000666086 557045531 /nfs/dbraw/zinc/04/55/31/557045531.db2.gz BITWOKVECJHTEJ-HXUWFJFHSA-N 0 0 416.543 2.435 50 0 HEAARN COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3c(OC)cccc3OC)CC2)c1 ZINC000000782952 557079188 /nfs/dbraw/zinc/07/91/88/557079188.db2.gz XRPOVRNPCILAPU-UHFFFAOYSA-N 0 0 414.458 2.319 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)c1 ZINC000000814574 557089093 /nfs/dbraw/zinc/08/90/93/557089093.db2.gz QAPIUEWSCVVLHI-UHFFFAOYSA-N 0 0 408.476 2.014 50 0 HEAARN CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 ZINC000000828781 557094879 /nfs/dbraw/zinc/09/48/79/557094879.db2.gz BNGQACMBQLTIFF-LBPRGKRZSA-N 0 0 424.910 2.017 50 0 HEAARN COc1cccc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 ZINC000000849940 557100768 /nfs/dbraw/zinc/10/07/68/557100768.db2.gz QHNQJLJYQYYCSA-UHFFFAOYSA-N 0 0 414.458 2.319 50 0 HEAARN CCOC(=O)N1CCN([C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 ZINC000000852344 557101348 /nfs/dbraw/zinc/10/13/48/557101348.db2.gz ZHCYWAKXJFRRPN-CQSZACIVSA-N 0 0 400.262 2.399 50 0 HEAARN CC(=O)NC1=NN(C(C)=O)[C@](C)(CS(=O)(=O)c2ccc3ccccc3c2)S1 ZINC000000865571 557105443 /nfs/dbraw/zinc/10/54/43/557105443.db2.gz RMOCWUVBESRSMH-SFHVURJKSA-N 0 0 405.501 2.332 50 0 HEAARN COC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(OC)cc1OC ZINC000000909408 557115981 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423.538 2.080 50 0 HEAARN O=C([C@@H]1CCCO1)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2ccncc2)C1 ZINC000014752867 558671404 /nfs/dbraw/zinc/67/14/04/558671404.db2.gz WXUWPZIZCOMVKQ-VXKWHMMOSA-N 0 0 423.513 2.059 50 0 HEAARN CN(CC(=O)NCCCN1CCCCCC1=O)CC(=O)Nc1cccc(Cl)c1 ZINC000072270831 558673489 /nfs/dbraw/zinc/67/34/89/558673489.db2.gz KWJCJAAGTDDGJB-UHFFFAOYSA-N 0 0 408.930 2.119 50 0 HEAARN O=C(Nc1ccc(N2CCOCC2)nc1)c1c[nH]nc1-c1ccc2c(c1)OCCO2 ZINC000014810122 558673731 /nfs/dbraw/zinc/67/37/31/558673731.db2.gz FXNFJZOFRZOILE-UHFFFAOYSA-N 0 0 407.430 2.332 50 0 HEAARN COc1ccc(F)c(CN2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)c1 ZINC000014883601 558676907 /nfs/dbraw/zinc/67/69/07/558676907.db2.gz NHWSUVNNZQQGRL-UHFFFAOYSA-N 0 0 413.453 2.050 50 0 HEAARN COc1ccc(S(=O)(=O)N2CC[C@]3(C2)c2ccccc2N(C)C3=O)cc1OC ZINC000065249209 558678429 /nfs/dbraw/zinc/67/84/29/558678429.db2.gz HGXAMHUYEYLKPL-FQEVSTJZSA-N 0 0 402.472 2.013 50 0 HEAARN COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1nc2ccccc2n1C(F)F ZINC000014901924 558678713 /nfs/dbraw/zinc/67/87/13/558678713.db2.gz DPASMKNEMULEQM-UHFFFAOYSA-N 0 0 411.386 2.444 50 0 HEAARN COc1ccc(/C=C/C(=O)NCCc2nnc(SC[C@H]3CCCO3)n2C)cc1 ZINC000014957918 558682866 /nfs/dbraw/zinc/68/28/66/558682866.db2.gz SQWNVIWYSFQDOS-PYUISTEWSA-N 0 0 402.520 2.467 50 0 HEAARN O=C(CSc1ncnc2c1nnn2-c1ccccc1)NCc1ccc2c(c1)OCO2 ZINC000011024813 558683938 /nfs/dbraw/zinc/68/39/38/558683938.db2.gz XFBLBEALVHDTBW-UHFFFAOYSA-N 0 0 420.454 2.348 50 0 HEAARN CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCN(c2ccc3nncn3n2)CC1 ZINC000028102253 558691108 /nfs/dbraw/zinc/69/11/08/558691108.db2.gz XZRRXXQXHNSORX-UHFFFAOYSA-N 0 0 416.489 2.185 50 0 HEAARN CSc1nccc(-c2cc3c(c(Cl)c2)O[C@H](CNC(=O)CCNC(C)=O)C3)n1 ZINC000015001004 558697922 /nfs/dbraw/zinc/69/79/22/558697922.db2.gz VTVWNUIXUIAOJM-AWEZNQCLSA-N 0 0 420.922 2.465 50 0 HEAARN CCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(C)n1Cc1ccc(C)o1 ZINC000015004172 558698503 /nfs/dbraw/zinc/69/85/03/558698503.db2.gz NWQMCNGIOBSCGD-UHFFFAOYSA-N 0 0 401.507 2.121 50 0 HEAARN O=C(NCCCOc1ccc(CN2CCN(c3ccccn3)CC2)cc1)[C@@H]1CCCO1 ZINC000015005029 558698840 /nfs/dbraw/zinc/69/88/40/558698840.db2.gz DGULDBMFVGWIMB-QFIPXVFZSA-N 0 0 424.545 2.468 50 0 HEAARN CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000015018907 558703137 /nfs/dbraw/zinc/70/31/37/558703137.db2.gz SYKRGJAPCYUNNX-UHFFFAOYSA-N 0 0 405.524 2.178 50 0 HEAARN Cc1cc(N2CCN(C(=O)[C@H](C)NC(=O)c3cccs3)CC2)nc(C(C)C)n1 ZINC000028681428 558703482 /nfs/dbraw/zinc/70/34/82/558703482.db2.gz MASKCDMHEAIEME-HNNXBMFYSA-N 0 0 401.536 2.437 50 0 HEAARN COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)Cn2cccn2)CC1 ZINC000015066421 558709427 /nfs/dbraw/zinc/70/94/27/558709427.db2.gz XOEASSDJZJQLGJ-UHFFFAOYSA-N 0 0 408.462 2.204 50 0 HEAARN Cc1nn(C)cc1CN(C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc2ccccc2c1 ZINC000015069387 558711745 /nfs/dbraw/zinc/71/17/45/558711745.db2.gz WYNDEQBFLRVQIR-QFIPXVFZSA-N 0 0 419.529 2.231 50 0 HEAARN COc1cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)ccc1OCC(N)=O ZINC000029268189 558712757 /nfs/dbraw/zinc/71/27/57/558712757.db2.gz ILRYUXCRBUQPMZ-UHFFFAOYSA-N 0 0 408.458 2.455 50 0 HEAARN CC(=O)N[C@@H](C(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)C(C)C ZINC000029285417 558712980 /nfs/dbraw/zinc/71/29/80/558712980.db2.gz CXNBHZIWXVHZEG-QGZVFWFLSA-N 0 0 401.429 2.390 50 0 HEAARN C[C@@H]1CCc2nc(NC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)sc2C1 ZINC000029442293 558715372 /nfs/dbraw/zinc/71/53/72/558715372.db2.gz DGCXHHUSTXHPKL-BMIGLBTASA-N 0 0 401.467 2.466 50 0 HEAARN CCN(CC)[C@@H](C(=O)N[C@@H](C)C(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1 ZINC000072284307 558715769 /nfs/dbraw/zinc/71/57/69/558715769.db2.gz UVCAPFWPOGKVKN-WMLDXEAASA-N 0 0 415.456 2.452 50 0 HEAARN CCO[P@](=O)(COCCn1cnc2c1ncnc2N)OCOC(=O)C(C)(C)C ZINC000029548110 558716846 /nfs/dbraw/zinc/71/68/46/558716846.db2.gz NOZLVTCICOSPFI-MUUNZHRXSA-N 0 0 415.387 2.176 50 0 in-vitro HEAARN COc1ccc(C(=O)NCCNC(=O)c2nc(-c3cccc(C)c3)no2)cc1OC ZINC000015082025 558719354 /nfs/dbraw/zinc/71/93/54/558719354.db2.gz OVGHVKXHKJXXQH-UHFFFAOYSA-N 0 0 410.430 2.222 50 0 HEAARN COc1ccc([C@@H](CNC(=O)c2cc3c(C)nn(C)c3nc2C)N2CCOCC2)cc1 ZINC000029758589 558720177 /nfs/dbraw/zinc/72/01/77/558720177.db2.gz LQXJAWGDQVKNNX-OAQYLSRUSA-N 0 0 423.517 2.397 50 0 HEAARN COC(=O)c1c2c(sc1N[C@](NC(C)=O)(C(=O)OC)C(F)(F)F)CCCC2 ZINC000004553082 558720437 /nfs/dbraw/zinc/72/04/37/558720437.db2.gz YSIVAXGNHVZACS-OAHLLOKOSA-N 0 0 408.398 2.393 50 0 HEAARN CC(C)CNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 ZINC000004553565 558720642 /nfs/dbraw/zinc/72/06/42/558720642.db2.gz AFUQHMYZZKDHAO-INIZCTEOSA-N 0 0 412.508 2.291 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCC(C)C)c1 ZINC000004554350 558721918 /nfs/dbraw/zinc/72/19/18/558721918.db2.gz SINFGMLCOBZTMC-GOSISDBHSA-N 0 0 423.579 2.125 50 0 HEAARN CCOC(=O)c1ccc(S(=O)(=O)N[C@H](C(=O)OC)C(C)C)c(Br)c1 ZINC000029939844 558724615 /nfs/dbraw/zinc/72/46/15/558724615.db2.gz NTOVPIDSVQXLGF-ZDUSSCGKSA-N 0 0 422.297 2.102 50 0 HEAARN C[C@@H]1C[C@@H]1C(=O)NCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000030578531 558733352 /nfs/dbraw/zinc/73/33/52/558733352.db2.gz ACRWAINEVOKRGI-PXAZEXFGSA-N 0 0 405.451 2.337 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4ccco4)o3)CC2)cc1C ZINC000030629241 558734603 /nfs/dbraw/zinc/73/46/03/558734603.db2.gz HZFWCTFBFYDTLH-UHFFFAOYSA-N 0 0 402.476 2.453 50 0 HEAARN Cc1cccc(N2CCN(C(=O)COCc3nc4ccccc4c(=O)[nH]3)CC2)c1C ZINC000030635257 558734737 /nfs/dbraw/zinc/73/47/37/558734737.db2.gz AMSQYYJXXOABPH-UHFFFAOYSA-N 0 0 406.486 2.405 50 0 HEAARN Cc1cccc(OC[C@H](O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 ZINC000015346546 558734824 /nfs/dbraw/zinc/73/48/24/558734824.db2.gz OGIHTBKBGXNYRO-XISXUPMFSA-N 0 0 416.543 2.353 50 0 HEAARN CCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2ccc(OC)cc2)CCCCC1 ZINC000004573533 558745131 /nfs/dbraw/zinc/74/51/31/558745131.db2.gz NHGUDNLAJSRAHS-UHFFFAOYSA-N 0 0 400.483 2.128 50 0 HEAARN CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc(NS(C)(=O)=O)cc1 ZINC000011089609 558754544 /nfs/dbraw/zinc/75/45/44/558754544.db2.gz CQQOGLRIPHLKIX-IBGZPJMESA-N 0 0 419.503 2.216 50 0 HEAARN COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H]4C=CC=NN4[C@@H](C(=O)C(C)(C)C)[C@H]3C2=O)c1 ZINC000015987463 558765432 /nfs/dbraw/zinc/76/54/32/558765432.db2.gz APZLAPIVUFZDQS-XDKFSHSGSA-N 0 0 411.458 2.033 50 0 HEAARN CC(C)(C)OC(=O)[C@@H]1CN(CC(=O)N[C@H](c2nccs2)c2ccccc2)CCO1 ZINC000072309420 558773508 /nfs/dbraw/zinc/77/35/08/558773508.db2.gz ISGVVPQVCWBYNL-WMZOPIPTSA-N 0 0 417.531 2.391 50 0 HEAARN Cc1cccc(OCCNC(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c1 ZINC000016233935 558780115 /nfs/dbraw/zinc/78/01/15/558780115.db2.gz AOPCFTQZBSSUAK-IBGZPJMESA-N 0 0 415.515 2.253 50 0 HEAARN COC[C@H](C)NC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC ZINC000016268718 558782785 /nfs/dbraw/zinc/78/27/85/558782785.db2.gz VMVTVDDYXJXYFS-ZDUSSCGKSA-N 0 0 401.554 2.191 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)c3ccccc3)CC2)cc1 ZINC000034858762 558785468 /nfs/dbraw/zinc/78/54/68/558785468.db2.gz QBHPNOAFYIVXGG-SFHVURJKSA-N 0 0 401.532 2.179 50 0 HEAARN CCOC(=O)C1CCN(C(=O)c2nnc(C(=O)Nc3cccc(F)c3)s2)CC1 ZINC000034928840 558787727 /nfs/dbraw/zinc/78/77/27/558787727.db2.gz HNLCEEGGEODQEA-UHFFFAOYSA-N 0 0 406.439 2.345 50 0 HEAARN CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnnn2Cc2ccccc2)CC1 ZINC000016447517 558791672 /nfs/dbraw/zinc/79/16/72/558791672.db2.gz JSVZSGSXCMWQBX-CQSZACIVSA-N 0 0 403.508 2.004 50 0 HEAARN COc1ccc([C@H](NC(=O)c2ccc(CS(C)(=O)=O)cc2)c2nccn2C)cc1 ZINC000016474478 558793152 /nfs/dbraw/zinc/79/31/52/558793152.db2.gz BEKFRZQNDAFHHQ-IBGZPJMESA-N 0 0 413.499 2.493 50 0 HEAARN COc1ccc(OC)c([C@H](O)CNC(=O)[C@@H]2CCCN(C(=O)NC3CCCC3)C2)c1 ZINC000072311860 558796784 /nfs/dbraw/zinc/79/67/84/558796784.db2.gz GFAHCYQVUJSHCL-DNVCBOLYSA-N 0 0 419.522 2.218 50 0 HEAARN CCCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C(N)=O)CC1 ZINC000016624405 558796941 /nfs/dbraw/zinc/79/69/41/558796941.db2.gz QZSTXXRVYQNESV-UHFFFAOYSA-N 0 0 405.314 2.124 50 0 HEAARN O=C(NCc1ccccn1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000016649960 558797913 /nfs/dbraw/zinc/79/79/13/558797913.db2.gz BTHLWMMHQUOKAY-NRFANRHFSA-N 0 0 423.494 2.495 50 0 HEAARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NC[C@@H]1COc2ccccc2O1 ZINC000032995801 558810038 /nfs/dbraw/zinc/81/00/38/558810038.db2.gz KSSAASCEUXMXEQ-AUUYWEPGSA-N 0 0 422.478 2.085 50 0 HEAARN O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 ZINC000038522548 558811829 /nfs/dbraw/zinc/81/18/29/558811829.db2.gz CJLOCGZGVDGBQV-UHFFFAOYSA-N 0 0 421.423 2.294 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)cc1C ZINC000038530836 558812406 /nfs/dbraw/zinc/81/24/06/558812406.db2.gz BYZOZHCZMVEWPL-UHFFFAOYSA-N 0 0 401.536 2.205 50 0 HEAARN Cn1ncc2c1ncn(CC(=O)N1c3ccccc3OC[C@@H]1c1ccccc1)c2=O ZINC000017180505 558825114 /nfs/dbraw/zinc/82/51/14/558825114.db2.gz AZWNJJKLQRCQBN-GOSISDBHSA-N 0 0 401.426 2.297 50 0 HEAARN NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000017481521 558827489 /nfs/dbraw/zinc/82/74/89/558827489.db2.gz WHHPQXIBTLULCD-UHFFFAOYSA-N 0 0 407.879 2.476 50 0 HEAARN CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc2nncn2n1 ZINC000033011330 558831308 /nfs/dbraw/zinc/83/13/08/558831308.db2.gz SYYWMBPSHGIMKH-AWEZNQCLSA-N 0 0 419.445 2.500 50 0 HEAARN CCOC(=O)Cc1sc(NC(=O)CSc2nc(C)c(CC)c(=O)[nH]2)nc1C ZINC000004594007 558831856 /nfs/dbraw/zinc/83/18/56/558831856.db2.gz ORTRZDZNTFJNFH-UHFFFAOYSA-N 0 0 410.521 2.242 50 0 HEAARN CCOC(=O)N1CCN([C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 ZINC000018142741 558831955 /nfs/dbraw/zinc/83/19/55/558831955.db2.gz ZHCYWAKXJFRRPN-AWEZNQCLSA-N 0 0 400.262 2.399 50 0 HEAARN Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCC2)cn1 ZINC000018962693 558836435 /nfs/dbraw/zinc/83/64/35/558836435.db2.gz PEKNWEVMJSZZMX-AWEZNQCLSA-N 0 0 423.564 2.336 50 0 HEAARN CCn1c2ccc(S(N)(=O)=O)cc2nc1S[C@H](C)C(=O)Nc1cc(C)no1 ZINC000010643814 558836631 /nfs/dbraw/zinc/83/66/31/558836631.db2.gz PTOQJRBSBIXIMP-SNVBAGLBSA-N 0 0 409.493 2.119 50 0 HEAARN C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CC(OCCCc3ccccc3)C1)C2=O ZINC000072312722 558838007 /nfs/dbraw/zinc/83/80/07/558838007.db2.gz KKZJBOJTMSUGNJ-GAJHUEQPSA-N 0 0 413.518 2.347 50 0 HEAARN C[C@@H]1C[C@@H]1C(=O)NCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 ZINC000049274926 558848525 /nfs/dbraw/zinc/84/85/25/558848525.db2.gz IKNKGBXISYZZLR-OCCSQVGLSA-N 0 0 412.317 2.440 50 0 HEAARN Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCC3)ccc2=O)cc1C ZINC000049410420 558848911 /nfs/dbraw/zinc/84/89/11/558848911.db2.gz NWAFKZOYELMKLJ-UHFFFAOYSA-N 0 0 403.504 2.278 50 0 HEAARN CS(=O)(=O)N1CCC(C(=O)NCc2ccc(COCC(F)(F)F)cc2)CC1 ZINC000022184250 558864360 /nfs/dbraw/zinc/86/43/60/558864360.db2.gz XHOPXCVMPOSUGK-UHFFFAOYSA-N 0 0 408.442 2.053 50 0 HEAARN CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)NCc1cccc(Br)c1 ZINC000072329888 558865201 /nfs/dbraw/zinc/86/52/01/558865201.db2.gz QYJKRPCQCFGYKB-UHFFFAOYSA-N 0 0 402.270 2.136 50 0 HEAARN O=C(c1ccco1)N1CCN(C(=O)C2CCN(c3nc4ccccc4[nH]3)CC2)CC1 ZINC000033070934 558866325 /nfs/dbraw/zinc/86/63/25/558866325.db2.gz RBYNDYRVTIZNQI-UHFFFAOYSA-N 0 0 407.474 2.357 50 0 HEAARN C[C@H](NC(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1)c1cnn(C)c1 ZINC000055089576 558872079 /nfs/dbraw/zinc/87/20/79/558872079.db2.gz UFFIIRMXYWRSDS-HNNXBMFYSA-N 0 0 412.469 2.360 50 0 HEAARN C[C@@H](CC1CCCCC1)N(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000055104322 558872523 /nfs/dbraw/zinc/87/25/23/558872523.db2.gz JJVBWQNCQPBHLA-AWEZNQCLSA-N 0 0 407.536 2.217 50 0 HEAARN O=C(c1cccnc1)N1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000019347265 558873756 /nfs/dbraw/zinc/87/37/56/558873756.db2.gz DRXFBFOAXRNABZ-UHFFFAOYSA-N 0 0 414.465 2.289 50 0 HEAARN COCCNC(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc(F)cc3)s2)C1 ZINC000033113075 558874869 /nfs/dbraw/zinc/87/48/69/558874869.db2.gz XVNGJNWGXDJWEX-GFCCVEGCSA-N 0 0 407.471 2.465 50 0 HEAARN CN(CCc1noc(-c2ccc(C(=O)N3CCOCC3)cc2)n1)C(=O)c1ccco1 ZINC000033114393 558876211 /nfs/dbraw/zinc/87/62/11/558876211.db2.gz FZSAMAFTZLWWBP-UHFFFAOYSA-N 0 0 410.430 2.117 50 0 HEAARN COC(=O)c1ccc(N2CCN(CCNC(=O)Nc3ccc(OC)cc3)CC2)cc1 ZINC000055557002 558882549 /nfs/dbraw/zinc/88/25/49/558882549.db2.gz COEJDWGTSRJBHQ-UHFFFAOYSA-N 0 0 412.490 2.426 50 0 HEAARN COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)OCc1ccc(F)cc1 ZINC000019419669 558885348 /nfs/dbraw/zinc/88/53/48/558885348.db2.gz NBRCKDOTHCOWTM-JOCHJYFZSA-N 0 0 412.417 2.494 50 0 HEAARN NC(=O)C1CCN(C(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc32)CC1 ZINC000033048918 558886443 /nfs/dbraw/zinc/88/64/43/558886443.db2.gz MZNBAPNYOVKWRF-UHFFFAOYSA-N 0 0 424.888 2.441 50 0 HEAARN CCN(C(C)=O)c1nc(CN2CCN(Cc3nnc4n3CCCCC4)CC2)cs1 ZINC000057992661 558893041 /nfs/dbraw/zinc/89/30/41/558893041.db2.gz BPCIVDZLKJVLPI-UHFFFAOYSA-N 0 0 417.583 2.152 50 0 HEAARN CCCCNC(=O)C1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)n2nnnc2C)CC1 ZINC000058081758 558898005 /nfs/dbraw/zinc/89/80/05/558898005.db2.gz PFZVPHVYHANZDJ-LJQANCHMSA-N 0 0 416.501 2.059 50 0 HEAARN CC(C)C(=O)Nc1nc(CC(=O)N2CCC[C@H](c3nnc4n3CCC4)C2)cs1 ZINC000058101379 558898894 /nfs/dbraw/zinc/89/88/94/558898894.db2.gz RWKWJNURNSKONK-ZDUSSCGKSA-N 0 0 402.524 2.224 50 0 HEAARN CCOc1ccc(CCNC(=O)c2cccc(CS(N)(=O)=O)c2)cc1OCC ZINC000058151843 558902514 /nfs/dbraw/zinc/90/25/14/558902514.db2.gz CIDCXHOOUJUWNX-UHFFFAOYSA-N 0 0 406.504 2.245 50 0 HEAARN CCn1c(C2CC2)nnc1S(=O)(=O)CC(=O)N(C)[C@@H]1CCCc2ccccc21 ZINC000058157174 558903314 /nfs/dbraw/zinc/90/33/14/558903314.db2.gz NDJNVLBWYQFAGN-QGZVFWFLSA-N 0 0 402.520 2.485 50 0 HEAARN CCCOc1ccc([C@H](C)NC(=O)NCCn2nc3ccccn3c2=O)cc1OC ZINC000058158625 558903890 /nfs/dbraw/zinc/90/38/90/558903890.db2.gz VKAOLPDDWVKTEG-HNNXBMFYSA-N 0 0 413.478 2.354 50 0 HEAARN O=c1oc2ccccc2n1CCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000058194385 558910712 /nfs/dbraw/zinc/91/07/12/558910712.db2.gz WUYWZBJJWRUAGG-UHFFFAOYSA-N 0 0 421.906 2.254 50 0 HEAARN CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccccc4O)CC3)C2=O)cc1 ZINC000019530805 558911683 /nfs/dbraw/zinc/91/16/83/558911683.db2.gz OEJGIIYVZRNNIT-IBGZPJMESA-N 0 0 423.469 2.023 50 0 HEAARN C[C@@H](CNC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1)N1CCOCC1 ZINC000058203069 558911728 /nfs/dbraw/zinc/91/17/28/558911728.db2.gz WERWDCFDTXBAJZ-AWEZNQCLSA-N 0 0 424.929 2.126 50 0 HEAARN COC(=O)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(C)C ZINC000058210675 558912101 /nfs/dbraw/zinc/91/21/01/558912101.db2.gz OEOJFSVGHDHMFT-BBRMVZONSA-N 0 0 416.927 2.055 50 0 HEAARN O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)Nc1cccc(Oc2ncccn2)c1 ZINC000058268960 558916019 /nfs/dbraw/zinc/91/60/19/558916019.db2.gz MUGYXGNEGAYLQW-LPHOPBHVSA-N 0 0 413.478 2.128 50 0 HEAARN COc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(OC)c1OC ZINC000019552853 558916148 /nfs/dbraw/zinc/91/61/48/558916148.db2.gz CYRFNSIICTZHFT-UHFFFAOYSA-N 0 0 420.531 2.360 50 0 HEAARN CN(C)C(=O)[C@@H]1CCCN(C(=O)c2occc2CS(=O)(=O)c2ccccc2)C1 ZINC000058332368 558920140 /nfs/dbraw/zinc/92/01/40/558920140.db2.gz ULPGGDXCDIDRBP-OAHLLOKOSA-N 0 0 404.488 2.194 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)COc2ccc(F)cc2Cl)C1 ZINC000058379849 558923180 /nfs/dbraw/zinc/92/31/80/558923180.db2.gz DLUFJOLSYQLVCB-CYBMUJFWSA-N 0 0 414.861 2.118 50 0 HEAARN C[C@@H](NC(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1nnc2n1CCC2 ZINC000058391521 558923378 /nfs/dbraw/zinc/92/33/78/558923378.db2.gz KLLCJGVNFNAOMK-TZMCWYRMSA-N 0 0 421.423 2.469 50 0 HEAARN COc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)N1CCCC1 ZINC000033255772 558923463 /nfs/dbraw/zinc/92/34/63/558923463.db2.gz JGGROKVAPILAAP-HOTGVXAUSA-N 0 0 406.504 2.155 50 0 HEAARN O=C(CNS(=O)(=O)C1=Cc2ccccc2CC1)N1CCN(c2ccccc2)CC1 ZINC000058391909 558923545 /nfs/dbraw/zinc/92/35/45/558923545.db2.gz GJIGACXUSHVPOD-UHFFFAOYSA-N 0 0 411.527 2.242 50 0 HEAARN NC(=O)[C@@H]1CN(C(=O)c2cccnc2Sc2ccc(Br)cc2)CCO1 ZINC000058428147 558926174 /nfs/dbraw/zinc/92/61/74/558926174.db2.gz KTYJVBNPEYRJBT-AWEZNQCLSA-N 0 0 422.304 2.322 50 0 HEAARN O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccnc(N3CCCC3)n2)CC1 ZINC000072116010 558927004 /nfs/dbraw/zinc/92/70/04/558927004.db2.gz BTHYMRGKQLNKRZ-UHFFFAOYSA-N 0 0 407.927 2.241 50 0 HEAARN COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4cnc(C)cn4)C3)C2=O)c1OC ZINC000072134404 558928739 /nfs/dbraw/zinc/92/87/39/558928739.db2.gz FFRALHKHMHLMLO-HSZRJFAPSA-N 0 0 424.501 2.457 50 0 HEAARN Cc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000033261934 558930468 /nfs/dbraw/zinc/93/04/68/558930468.db2.gz ZXNDHPHIVNXHFR-QGZVFWFLSA-N 0 0 415.471 2.118 50 0 HEAARN CC(C)NC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)C1 ZINC000033263168 558931923 /nfs/dbraw/zinc/93/19/23/558931923.db2.gz FPZPIKOOYMHMFY-GFCCVEGCSA-N 0 0 419.482 2.306 50 0 HEAARN CCCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccccc3)s2)C1 ZINC000033263407 558932412 /nfs/dbraw/zinc/93/24/12/558932412.db2.gz JKPJWBACLNPPHR-ZDUSSCGKSA-N 0 0 401.492 2.169 50 0 HEAARN COc1ccc(Cc2nnc(NC(=O)[C@H]3CCCN(C(=O)N(C)C)C3)s2)cc1 ZINC000059745194 558938687 /nfs/dbraw/zinc/93/86/87/558938687.db2.gz QXKFEEIHNUSZDJ-AWEZNQCLSA-N 0 0 403.508 2.470 50 0 HEAARN Cc1oc(-c2n[nH]cc2C(=O)N(C)C)cc1S(=O)(=O)NCc1ccccc1C ZINC000097940962 558946026 /nfs/dbraw/zinc/94/60/26/558946026.db2.gz SQRGOIBEUNXAJM-UHFFFAOYSA-N 0 0 402.476 2.467 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)N[C@@H]3CCOC(C)(C)C3)n2)cc1OC ZINC000061718961 558946289 /nfs/dbraw/zinc/94/62/89/558946289.db2.gz PGDXRITYLDCHQT-OAHLLOKOSA-N 0 0 401.463 2.001 50 0 HEAARN O=C(Cn1nc(N2CCOCC2)ccc1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000061720020 558946458 /nfs/dbraw/zinc/94/64/58/558946458.db2.gz ZBTBGWFAWJBIBL-UHFFFAOYSA-N 0 0 416.787 2.391 50 0 HEAARN CC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000096503518 558959278 /nfs/dbraw/zinc/95/92/78/558959278.db2.gz BFARFUMHOKKZPR-TWGQIWQCSA-N 0 0 404.492 2.048 50 0 HEAARN Cc1ccccc1-c1noc(CCCn2c(=O)[nH]c3cc4c(cc3c2=O)OCO4)n1 ZINC000021874021 558961157 /nfs/dbraw/zinc/96/11/57/558961157.db2.gz ZXDOLZKEEXHYBG-UHFFFAOYSA-N 0 0 406.398 2.410 50 0 HEAARN O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccoc1 ZINC000064023773 558961591 /nfs/dbraw/zinc/96/15/91/558961591.db2.gz SKZYIVZXUFHOGS-SJORKVTESA-N 0 0 420.395 2.417 50 0 HEAARN COc1ccc2cnn(CC(=O)NCCn3ccc4c3cccc4C)c(=O)c2c1OC ZINC000072403307 558962154 /nfs/dbraw/zinc/96/21/54/558962154.db2.gz DIVXUAWFBRMQTP-UHFFFAOYSA-N 0 0 420.469 2.493 50 0 HEAARN COc1ccc(C2(CNC(=O)c3ccccc3-n3nnnc3C)CCOCC2)cc1 ZINC000072403431 558962840 /nfs/dbraw/zinc/96/28/40/558962840.db2.gz UMAJDEIVIXRQBH-UHFFFAOYSA-N 0 0 407.474 2.458 50 0 HEAARN O=C(COc1ccccc1-c1nnc(-c2ccccc2)o1)NCCN1CCOCC1 ZINC000021915631 558971850 /nfs/dbraw/zinc/97/18/50/558971850.db2.gz USLMJJHRDBYKHX-UHFFFAOYSA-N 0 0 408.458 2.231 50 0 HEAARN COc1ccc(-c2cn3cc(C(=O)NCCF)nc3c(=O)n2CC2CC2)c(F)c1 ZINC000072419871 558978383 /nfs/dbraw/zinc/97/83/83/558978383.db2.gz XWOSLAOQBLIGDO-UHFFFAOYSA-N 0 0 402.401 2.420 50 0 HEAARN CCn1c2ccccc2n(CC(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)c1=O ZINC000021943902 558979780 /nfs/dbraw/zinc/97/97/80/558979780.db2.gz GVBHVZJZJTWHDP-UHFFFAOYSA-N 0 0 420.513 2.149 50 0 HEAARN COC(=O)C[C@@H]1C(=O)NCCN1C(=O)/C=C\c1ccc(Cl)c(C(F)(F)F)c1 ZINC000096602506 558981588 /nfs/dbraw/zinc/98/15/88/558981588.db2.gz MECIYGXHETYZDH-HSBHDXMMSA-N 0 0 404.772 2.262 50 0 HEAARN Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N(C)[C@H]3CCCC[C@H]3O)CC2)cc1 ZINC000072441285 558981711 /nfs/dbraw/zinc/98/17/11/558981711.db2.gz BHGVTYJBAUBRQW-VQTJNVASSA-N 0 0 408.564 2.299 50 0 HEAARN COc1ccc(CC(=O)N2CCN(c3cc(-n4cnc(C)c4C)nc(C)n3)CC2)cc1 ZINC000072441970 558982032 /nfs/dbraw/zinc/98/20/32/558982032.db2.gz CBCDMAZNQHANBN-UHFFFAOYSA-N 0 0 420.517 2.487 50 0 HEAARN O=C(c1cn2cc(-c3cccc(Cl)c3)n(CC3CC3)c(=O)c2n1)N1CC[C@@H](O)C1 ZINC000072469501 558983554 /nfs/dbraw/zinc/98/35/54/558983554.db2.gz RMCOPTAABSNPTQ-MRXNPFEDSA-N 0 0 412.877 2.433 50 0 HEAARN CC(C)NC(=O)N1CCC[C@H](c2cccc(C(=O)NCCN3CCOCC3)c2)C1 ZINC000033264292 558984234 /nfs/dbraw/zinc/98/42/34/558984234.db2.gz XVLQNJFQCBBENB-FQEVSTJZSA-N 0 0 402.539 2.046 50 0 HEAARN Cn1cc2nc(SCC(=O)NC3CCCC3)n(Cc3ccc(F)cc3)c(=O)c2n1 ZINC000033265325 558985397 /nfs/dbraw/zinc/98/53/97/558985397.db2.gz YYRHVMBQJPMNQA-UHFFFAOYSA-N 0 0 415.494 2.468 50 0 HEAARN CCS(=O)(=O)N1CCC(C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000067602224 558988023 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Cc1ccc(F)cc1S(=O)(=O)N1CCN(c2ccnc(N3CCCCC3)n2)CC1 ZINC000082230474 559042728 /nfs/dbraw/zinc/04/27/28/559042728.db2.gz PWBQEGZACSAHDI-UHFFFAOYSA-N 0 0 419.526 2.425 50 0 HEAARN Cc1cccc(OCc2nc(Cn3cnc(S(=O)(=O)N4CCCCC4)c3)no2)c1 ZINC000033281653 559044967 /nfs/dbraw/zinc/04/49/67/559044967.db2.gz BDIWKZBBKKSTCG-UHFFFAOYSA-N 0 0 417.491 2.376 50 0 HEAARN C[C@@H](Cc1ccco1)NC(=O)c1nc(Cn2nc(-c3ccc(F)cc3)ccc2=O)no1 ZINC000033292495 559048508 /nfs/dbraw/zinc/04/85/08/559048508.db2.gz QJVMYAUIPKNMIF-ZDUSSCGKSA-N 0 0 423.404 2.435 50 0 HEAARN Cc1sc2nc(-c3ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc3)nc(N)c2c1C ZINC000011306189 559050667 /nfs/dbraw/zinc/05/06/67/559050667.db2.gz VYJHKOBQMGBDQK-VIFPVBQESA-N 0 0 413.459 2.298 50 0 HEAARN CCN(CC)c1nc2ccsc2c(=O)n1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000033308732 559052801 /nfs/dbraw/zinc/05/28/01/559052801.db2.gz YROJVDXKTHRPJN-UHFFFAOYSA-N 0 0 414.487 2.349 50 0 HEAARN COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCc4cccnc4)ccc3c2=O)cc1 ZINC000004766442 559054783 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0 HEAARN C[C@@H](NC(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccc(S(N)(=O)=O)cc1 ZINC000014161176 559154285 /nfs/dbraw/zinc/15/42/85/559154285.db2.gz VIINCQBBDRIRQL-LLVKDONJSA-N 0 0 421.548 2.107 50 0 HEAARN NC(=O)Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CC1 ZINC000023350349 559173126 /nfs/dbraw/zinc/17/31/26/559173126.db2.gz FKWRBIWRIDETAO-UHFFFAOYSA-N 0 0 410.297 2.134 50 0 HEAARN O=c1[nH]c2ccc(S(=O)(=O)N(Cc3c(F)cccc3Cl)C3CC3)cc2[nH]c1=O ZINC000023403345 559173870 /nfs/dbraw/zinc/17/38/70/559173870.db2.gz WLVVDSAFSMSTAA-UHFFFAOYSA-N 0 0 423.853 2.362 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccccc2S(C)(=O)=O)cc1 ZINC000023694535 559179257 /nfs/dbraw/zinc/17/92/57/559179257.db2.gz ANGLUKAIQCXMCD-UHFFFAOYSA-N 0 0 424.544 2.051 50 0 HEAARN Cc1occc1-c1nnc(SCc2cc(=O)n3nc(N)[nH]c3n2)n1-c1ccccc1 ZINC000100226680 559179593 /nfs/dbraw/zinc/17/95/93/559179593.db2.gz DLMKYYFTIRYLSX-UHFFFAOYSA-N 0 0 420.458 2.441 50 0 HEAARN Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)Nc2ccc3c(c2)OCCO3)n1 ZINC000004853430 559191857 /nfs/dbraw/zinc/19/18/57/559191857.db2.gz VOQAPAYXLVKBAL-UHFFFAOYSA-N 0 0 409.446 2.073 50 0 HEAARN Cc1ccc(C(=O)Nc2ccc3c[nH]nc3c2)cc1S(=O)(=O)N1CCOCC1 ZINC000004864212 559193541 /nfs/dbraw/zinc/19/35/41/559193541.db2.gz GFQGATFJICMDPC-UHFFFAOYSA-N 0 0 400.460 2.145 50 0 HEAARN CCOc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(C[C@H]3CCCO3)c2=O)cc1 ZINC000004907189 559200647 /nfs/dbraw/zinc/20/06/47/559200647.db2.gz NFSCDWFFXDMHNT-GOSISDBHSA-N 0 0 423.469 2.380 50 0 HEAARN O=C(Cn1c2ccccc2c(=O)n(CCc2ccccc2)c1=O)NCc1ccco1 ZINC000004906307 559201866 /nfs/dbraw/zinc/20/18/66/559201866.db2.gz DBRGWVVVSSIGRU-UHFFFAOYSA-N 0 0 403.438 2.315 50 0 HEAARN CC[C@@H](C)N(C(=O)COC(=O)Cc1coc2cc(O)ccc12)[C@H]1CCS(=O)(=O)C1 ZINC000004919763 559204825 /nfs/dbraw/zinc/20/48/25/559204825.db2.gz NMCDVYLAZUGKGF-HIFRSBDPSA-N 0 0 423.487 2.038 50 0 HEAARN CCOC(=O)N1CCN(C(=O)CSc2nnc(COc3ccccc3)o2)CC1 ZINC000004922043 559207048 /nfs/dbraw/zinc/20/70/48/559207048.db2.gz SXNDKSAUNNXFHV-UHFFFAOYSA-N 0 0 406.464 2.041 50 0 HEAARN CCOCCCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CSC2 ZINC000004941664 559213747 /nfs/dbraw/zinc/21/37/47/559213747.db2.gz GILPTOHEDCAIJS-UHFFFAOYSA-N 0 0 404.492 2.109 50 0 HEAARN Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C1CC1 ZINC000004946793 559214082 /nfs/dbraw/zinc/21/40/82/559214082.db2.gz NKJHZJJRROIDRV-UHFFFAOYSA-N 0 0 421.548 2.208 50 0 HEAARN COc1ccc(NC(=O)CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)c(OC)c1 ZINC000004984889 559224300 /nfs/dbraw/zinc/22/43/00/559224300.db2.gz HPLIELYZDSDFCP-SFHVURJKSA-N 0 0 409.442 2.294 50 0 biogenic HEAARN CCc1ccc(NC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000033660085 559226580 /nfs/dbraw/zinc/22/65/80/559226580.db2.gz SVGZEIZIXHQXHY-QFBILLFUSA-N 0 0 404.488 2.020 50 0 HEAARN CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)NC3CCCC3)C(C)C)ccc21 ZINC000005008539 559227039 /nfs/dbraw/zinc/22/70/39/559227039.db2.gz WTCHPFKMGDWDMU-HXUWFJFHSA-N 0 0 421.563 2.347 50 0 HEAARN O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Cl ZINC000005016585 559228535 /nfs/dbraw/zinc/22/85/35/559228535.db2.gz GGWWTHRHLSVPPX-UHFFFAOYSA-N 0 0 410.879 2.378 50 0 HEAARN COC(=O)C1=C(CSc2nnc(C)s2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000005018372 559228909 /nfs/dbraw/zinc/22/89/09/559228909.db2.gz GEEHKWQNEBSWMG-CQSZACIVSA-N 0 0 406.489 2.428 50 0 HEAARN COc1ccc(-c2nnc(SCC(=O)N3CCCC3=O)n2C[C@@H]2CCCO2)cc1 ZINC000005021260 559229289 /nfs/dbraw/zinc/22/92/89/559229289.db2.gz ZSSAXXPURFVSQI-INIZCTEOSA-N 0 0 416.503 2.374 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)c1cc(C)cc(C)c1 ZINC000005026312 559230381 /nfs/dbraw/zinc/23/03/81/559230381.db2.gz NXGOALVXDUQCEW-SFHVURJKSA-N 0 0 421.519 2.399 50 0 HEAARN Cc1ccc(Cn2nnc3c2ncn(CC(=O)Nc2ccc(F)cc2F)c3=O)cc1 ZINC000005031679 559231898 /nfs/dbraw/zinc/23/18/98/559231898.db2.gz JSZIGQSDEUMPIN-UHFFFAOYSA-N 0 0 410.384 2.262 50 0 HEAARN Cc1cc(C)cc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)c1 ZINC000005031986 559231971 /nfs/dbraw/zinc/23/19/71/559231971.db2.gz NMKCTDZDECAGCV-UHFFFAOYSA-N 0 0 406.421 2.431 50 0 HEAARN CC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3-c3cccc(C)c3)c2=O)cc1 ZINC000005056932 559237855 /nfs/dbraw/zinc/23/78/55/559237855.db2.gz OWCURDWCEREISM-UHFFFAOYSA-N 0 0 402.414 2.127 50 0 HEAARN Cc1oc(-c2ccccc2C)nc1CS(=O)(=O)CC(=O)NCCN1CCCC1 ZINC000005058500 559238761 /nfs/dbraw/zinc/23/87/61/559238761.db2.gz YOIAXVMLPFYQQI-UHFFFAOYSA-N 0 0 405.520 2.085 50 0 HEAARN C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)N1CCCc3ccccc31)C2=O ZINC000005067328 559240121 /nfs/dbraw/zinc/24/01/21/559240121.db2.gz KLMDBRGRKYSIFI-QRQCRPRQSA-N 0 0 413.474 2.010 50 0 HEAARN C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)N1CCCc3ccccc31)C2=O ZINC000005067345 559240133 /nfs/dbraw/zinc/24/01/33/559240133.db2.gz KLMDBRGRKYSIFI-OYHNWAKOSA-N 0 0 413.474 2.010 50 0 HEAARN CCOc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)N(C)CCC1CCOCC1 ZINC000011708836 559241438 /nfs/dbraw/zinc/24/14/38/559241438.db2.gz QPMXPAPFFUJPCI-HXUWFJFHSA-N 0 0 417.550 2.051 50 0 HEAARN CCOc1ccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1 ZINC000005077930 559241887 /nfs/dbraw/zinc/24/18/87/559241887.db2.gz CGJWUVOVQWWOAY-UHFFFAOYSA-N 0 0 407.492 2.483 50 0 HEAARN Nc1nc(SCC(=O)Nc2cccc(F)c2)[nH]c(=O)c1NC(=O)c1ccccc1 ZINC000005078254 559241969 /nfs/dbraw/zinc/24/19/69/559241969.db2.gz NMTRLSCRVNWLDE-UHFFFAOYSA-N 0 0 413.434 2.474 50 0 HEAARN COc1ccc(-n2c3nc(CCc4ccccc4)nc(C(N)=O)c3[nH]c2=O)cc1OC ZINC000005143615 559252146 /nfs/dbraw/zinc/25/21/46/559252146.db2.gz FTOIPCLQCBJKKO-UHFFFAOYSA-N 0 0 419.441 2.010 50 0 HEAARN Cc1ccccc1NC(=O)CSc1nnc2[nH]c(=O)c(Cc3ccccc3)nn21 ZINC000005144214 559252252 /nfs/dbraw/zinc/25/22/52/559252252.db2.gz YIIXLMKQMZWUDY-UHFFFAOYSA-N 0 0 406.471 2.443 50 0 HEAARN Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)NCc4ccc(F)cc4)C3)sc2n1 ZINC000005149087 559253187 /nfs/dbraw/zinc/25/31/87/559253187.db2.gz ZMXQHKDCGALENY-AWEZNQCLSA-N 0 0 401.467 2.131 50 0 HEAARN O=C1CCc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc3c2N1CC3 ZINC000005153501 559254243 /nfs/dbraw/zinc/25/42/43/559254243.db2.gz VYHYBCYLJVDXRG-UHFFFAOYSA-N 0 0 415.490 2.172 50 0 HEAARN CC(=O)N[C@H]1[C@@H](O)[C@H]2OC(C)(C)OC[C@H]2O[C@H]1Oc1ccc(Cl)cc1Cl ZINC000247921874 559254701 /nfs/dbraw/zinc/25/47/01/559254701.db2.gz HMPPVFBSLHSKFR-DGADGQDISA-N 0 0 406.262 2.114 50 0 HEAARN COc1ccc(C(=O)Nc2ccc(SCC(=O)N3CCCC3)nn2)c(OC)c1 ZINC000011792380 559259563 /nfs/dbraw/zinc/25/95/63/559259563.db2.gz XFDQBJSGUXARNI-UHFFFAOYSA-N 0 0 402.476 2.461 50 0 HEAARN COc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)NC3CCCCC3)CC2=O)c(OC)c1 ZINC000011833070 559260838 /nfs/dbraw/zinc/26/08/38/559260838.db2.gz KPKUWXPYNMICLD-CABCVRRESA-N 0 0 418.490 2.437 50 0 HEAARN Cc1ccccc1[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1 ZINC000248086490 559262045 /nfs/dbraw/zinc/26/20/45/559262045.db2.gz LAZWLOBYFSMPQK-LEWJYISDSA-N 0 0 414.527 2.258 50 0 HEAARN Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N(C)c1ccccc1 ZINC000011904769 559266321 /nfs/dbraw/zinc/26/63/21/559266321.db2.gz JFXLOZDQAHDXRL-UHFFFAOYSA-N 0 0 408.501 2.195 50 0 HEAARN Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C ZINC000011906073 559266624 /nfs/dbraw/zinc/26/66/24/559266624.db2.gz MAAGXLQCGFBKMD-CQSZACIVSA-N 0 0 420.512 2.201 50 0 HEAARN CC(C)c1cc(C(=O)NCc2nc3ccccc3[nH]2)nn1[C@H]1CCS(=O)(=O)C1 ZINC000011906198 559266626 /nfs/dbraw/zinc/26/66/26/559266626.db2.gz JGLLYOVXCKEEKV-ZDUSSCGKSA-N 0 0 401.492 2.172 50 0 HEAARN CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000248223358 559269069 /nfs/dbraw/zinc/26/90/69/559269069.db2.gz ILADSGPWFWVNAD-UECWXEIQSA-N 0 0 419.481 2.155 50 0 HEAARN COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)cc1 ZINC000012006037 559271029 /nfs/dbraw/zinc/27/10/29/559271029.db2.gz YJSSFEFBIHOSIW-UHFFFAOYSA-N 0 0 422.846 2.445 50 0 HEAARN NC(=O)[C@H]1CN(C(=O)c2ccccc2OCc2ccccc2Br)CCO1 ZINC000050853806 559277402 /nfs/dbraw/zinc/27/74/02/559277402.db2.gz XJXKFKMSTQOBRO-QGZVFWFLSA-N 0 0 419.275 2.354 50 0 HEAARN CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCCC[C@H]1C)c(=O)n2CC(C)C ZINC000005188346 559290974 /nfs/dbraw/zinc/29/09/74/559290974.db2.gz DAVKLJHPHVPIJU-SJORKVTESA-N 0 0 417.554 2.367 50 0 HEAARN NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2Cl)CC(=O)N3)CC1 ZINC000061718389 559293236 /nfs/dbraw/zinc/29/32/36/559293236.db2.gz HICMMELLNGFBRM-GFCCVEGCSA-N 0 0 401.854 2.249 50 0 HEAARN CCOC(=O)CNC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccc(OC)cc1 ZINC000033938788 560545057 /nfs/dbraw/zinc/54/50/57/560545057.db2.gz XQNNPVLFGFALRP-CPNJWEJPSA-N 0 0 412.442 2.154 50 0 HEAARN COc1ccc(N2C[C@@H](NS(=O)(=O)c3cc(F)ccc3F)CC2=O)cc1OC ZINC000005222329 560545248 /nfs/dbraw/zinc/54/52/48/560545248.db2.gz WWIVUFWNQCMJES-LBPRGKRZSA-N 0 0 412.414 2.066 50 0 HEAARN Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1C ZINC000005229350 560546479 /nfs/dbraw/zinc/54/64/79/560546479.db2.gz PQCFSLPKFSQNIU-ITQYTPKQSA-N 0 0 424.563 2.454 50 0 HEAARN COCCCn1c(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc2c1nc1c(C)cccn1c2=O ZINC000005243615 560549900 /nfs/dbraw/zinc/54/99/00/560549900.db2.gz RRBZGAKVAFBDQO-HOTGVXAUSA-N 0 0 412.490 2.244 50 0 HEAARN Cc1c(C(=O)O[C@H](C)C(=O)NCc2ccco2)sc2nc3n(c(=O)c12)CCC3 ZINC000005246777 560550641 /nfs/dbraw/zinc/55/06/41/560550641.db2.gz NUAYWGYHTVEZOI-LLVKDONJSA-N 0 0 401.444 2.167 50 0 HEAARN O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)c1cc(-c2cccnc2)[nH]n1 ZINC000206241844 560555321 /nfs/dbraw/zinc/55/53/21/560555321.db2.gz QLAGFMWCUOGIFC-GOSISDBHSA-N 0 0 402.414 2.281 50 0 HEAARN COC(=O)C1CCN(C(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)CC1 ZINC000005304217 560562931 /nfs/dbraw/zinc/56/29/31/560562931.db2.gz IFEGGPAEAQNSRJ-UHFFFAOYSA-N 0 0 405.454 2.470 50 0 HEAARN O=C(Cn1c(=O)oc2ccccc21)Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)o1 ZINC000062022974 560567488 /nfs/dbraw/zinc/56/74/88/560567488.db2.gz HYSOSGJPNPVYMK-CYBMUJFWSA-N 0 0 419.397 2.137 50 0 HEAARN COC(=O)CCn1c(SCC(=O)N2CCCCCC2)nc2ccccc2c1=O ZINC000005349418 560571226 /nfs/dbraw/zinc/57/12/26/560571226.db2.gz LXZVDRGITIICML-UHFFFAOYSA-N 0 0 403.504 2.454 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)n2)cc1OC ZINC000005388654 560580176 /nfs/dbraw/zinc/58/01/76/560580176.db2.gz UECRRYLFMNGHRB-UHFFFAOYSA-N 0 0 409.398 2.295 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)Cn2nc(-c3ccc4c(c3)OCO4)ccc2=O)cc1 ZINC000005398346 560581406 /nfs/dbraw/zinc/58/14/06/560581406.db2.gz GPJYMAFNTLTLAF-UHFFFAOYSA-N 0 0 406.398 2.236 50 0 HEAARN Cc1nccn1-c1ccc(N2CCC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2)nn1 ZINC000062165265 560583961 /nfs/dbraw/zinc/58/39/61/560583961.db2.gz JGFYFAWAXANVAV-KRWDZBQOSA-N 0 0 420.473 2.232 50 0 HEAARN COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@]12c1ccccc1N(Cc1ccccc1)C2=O ZINC000005454058 560589691 /nfs/dbraw/zinc/58/96/91/560589691.db2.gz XWMMOMUUPRHPMF-HSZRJFAPSA-N 0 0 416.437 2.287 50 0 HEAARN COC(=O)c1c2c(sc1NC(=O)Cn1nnc3ccccc3c1=O)C[C@H](C)CC2 ZINC000005462429 560591894 /nfs/dbraw/zinc/59/18/94/560591894.db2.gz XOROYNSFKJRECF-LLVKDONJSA-N 0 0 412.471 2.403 50 0 HEAARN NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 ZINC000003563470 560596582 /nfs/dbraw/zinc/59/65/82/560596582.db2.gz AZOJRGGEKHPSEP-UHFFFAOYSA-N 0 0 406.826 2.465 50 0 HEAARN CCCn1c(COC(=O)[C@@H]2C[C@@H]2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000004958611 560617486 /nfs/dbraw/zinc/61/74/86/560617486.db2.gz RIEFSQGPJVEUHK-GOEBONIOSA-N 0 0 421.519 2.166 50 0 HEAARN COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc(OC)c1OC ZINC000005562745 560618857 /nfs/dbraw/zinc/61/88/57/560618857.db2.gz YXLWFCCJXTTWPE-SFHVURJKSA-N 0 0 411.410 2.356 50 0 HEAARN Cc1cc(Br)ccc1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O ZINC000005628706 560634697 /nfs/dbraw/zinc/63/46/97/560634697.db2.gz MOQYNDNDJKBGCU-UHFFFAOYSA-N 0 0 408.252 2.429 50 0 HEAARN O=C(CNC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)Nc1ccncc1 ZINC000526052609 560640147 /nfs/dbraw/zinc/64/01/47/560640147.db2.gz UNQAKLGBNUGRJD-UHFFFAOYSA-N 0 0 408.289 2.281 50 0 HEAARN C[C@@H]1CN(C(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)C[C@H](C)O1 ZINC000017246255 560704713 /nfs/dbraw/zinc/70/47/13/560704713.db2.gz ICNMWUURMBTOEP-CALCHBBNSA-N 0 0 411.502 2.472 50 0 HEAARN CS(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 ZINC000017815792 560728806 /nfs/dbraw/zinc/72/88/06/560728806.db2.gz IXCQFIIBYJNZSC-UHFFFAOYSA-N 0 0 410.499 2.257 50 0 HEAARN CCCN1CCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CCC2)CC1 ZINC000085572204 560733878 /nfs/dbraw/zinc/73/38/78/560733878.db2.gz DMZPZHSLUTYOMN-MRXNPFEDSA-N 0 0 405.564 2.481 50 0 HEAARN CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nncs1 ZINC000009303322 560758438 /nfs/dbraw/zinc/75/84/38/560758438.db2.gz UWBAFYQOGFKDGF-UHFFFAOYSA-N 0 0 417.520 2.119 50 0 HEAARN O=C(O[C@@H]1CCCCC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000006404725 560759992 /nfs/dbraw/zinc/75/99/92/560759992.db2.gz SVSGNRRZCFCYLP-OAHLLOKOSA-N 0 0 401.868 2.029 50 0 HEAARN CCc1nc(-c2c(=O)n(Cc3ccc(OC)c(F)c3)c(=O)n3c2CCCC3)no1 ZINC000169763869 560765890 /nfs/dbraw/zinc/76/58/90/560765890.db2.gz PNGDANLBEWHCNN-UHFFFAOYSA-N 0 0 400.410 2.155 50 0 HEAARN COCCNC(=O)C[C@@H]1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21 ZINC000011613398 560772998 /nfs/dbraw/zinc/77/29/98/560772998.db2.gz DVIKPMHTLQDKFQ-CYBMUJFWSA-N 0 0 419.894 2.035 50 0 HEAARN Cc1cccc(COc2ccc(N3CCn4c3nc3c4c(=O)n(C)c(=O)n3C)cc2)c1 ZINC000011692408 560773455 /nfs/dbraw/zinc/77/34/55/560773455.db2.gz ZQJDCUZRLGLKAC-UHFFFAOYSA-N 0 0 417.469 2.473 50 0 HEAARN O=C(COC(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)N[C@@H]1CCCc2ccccc21 ZINC000018084742 560774958 /nfs/dbraw/zinc/77/49/58/560774958.db2.gz GFLXVJOKDMIQQQ-CEXWTWQISA-N 0 0 412.486 2.289 50 0 HEAARN CC(=O)c1ccc(N2CCN(C(=O)c3ncn(C[C@@H](O)c4ccccc4)n3)CC2)cc1 ZINC000583649148 560778413 /nfs/dbraw/zinc/77/84/13/560778413.db2.gz HSWVKONFZJKATK-OAQYLSRUSA-N 0 0 419.485 2.177 50 0 HEAARN O=C(c1c2c(sc1-n1cnnn1)CCC2)N1CCC[C@@H]1c1nnc2ccccn21 ZINC000583652536 560779317 /nfs/dbraw/zinc/77/93/17/560779317.db2.gz YJKDPSVDFJIUES-CYBMUJFWSA-N 0 0 406.475 2.233 50 0 HEAARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000018265094 560785763 /nfs/dbraw/zinc/78/57/63/560785763.db2.gz UHAUCIAEIFNMAE-UPJWGTAASA-N 0 0 410.902 2.091 50 0 HEAARN CCN1c2ccccc2[C@H](NC(=O)C(=O)NCCc2c[nH]c3ccc(OC)cc23)C1=O ZINC000101435724 560794974 /nfs/dbraw/zinc/79/49/74/560794974.db2.gz YOXDEMBGDJDLIQ-FQEVSTJZSA-N 0 0 420.469 2.059 50 0 HEAARN COc1ccc(N2C(=O)C[C@H](c3c(C)nn(-c4ccccn4)c3N)C2=O)cc1OC ZINC000101719477 560798616 /nfs/dbraw/zinc/79/86/16/560798616.db2.gz JTCOJYLIQFQGTH-CQSZACIVSA-N 0 0 407.430 2.222 50 0 HEAARN CC(C)(C)OC(=O)[C@@H](NC(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)c1ccccc1 ZINC000101716627 560798633 /nfs/dbraw/zinc/79/86/33/560798633.db2.gz YGQRMYYZAQHXCL-JZXOWHBKSA-N 0 0 400.475 2.361 50 0 HEAARN COc1ccccc1-c1[nH]c2[nH]c(=O)[nH]c(=O)c2c1[C@H]1c2ccccc2N(C)C1=O ZINC000101859311 560803947 /nfs/dbraw/zinc/80/39/47/560803947.db2.gz IZALOKOCLZVAMZ-OAHLLOKOSA-N 0 0 402.410 2.328 50 0 HEAARN COc1ccc(CN(C)C(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)c(OC)c1OC ZINC000102397146 560810469 /nfs/dbraw/zinc/81/04/69/560810469.db2.gz YQXYGVRZVHSDGM-IYBDPMFKSA-N 0 0 418.490 2.236 50 0 HEAARN CC(C)c1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2N)s1 ZINC000013956778 560831049 /nfs/dbraw/zinc/83/10/49/560831049.db2.gz YYXQLDWFBGHVHP-UHFFFAOYSA-N 0 0 405.509 2.277 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC[C@H]2C(=O)Nc3ccccc32)c1 ZINC000103593282 560843547 /nfs/dbraw/zinc/84/35/47/560843547.db2.gz QJZHMSCECWODTG-CQSZACIVSA-N 0 0 421.906 2.446 50 0 HEAARN Nc1c(Cl)cccc1C(=O)OCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 ZINC000024536452 560844483 /nfs/dbraw/zinc/84/44/83/560844483.db2.gz PJIBNLUUTVJHID-AWEZNQCLSA-N 0 0 420.874 2.423 50 0 HEAARN COc1ccc(CN(C)C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1F ZINC000024581942 560861469 /nfs/dbraw/zinc/86/14/69/560861469.db2.gz DQXWGVFHNBIEEC-JOCHJYFZSA-N 0 0 411.433 2.186 50 0 HEAARN COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3nnc4ccccn43)CC2)c1 ZINC000047090528 560880168 /nfs/dbraw/zinc/88/01/68/560880168.db2.gz NMZICRFXRSIMDJ-UHFFFAOYSA-N 0 0 409.446 2.237 50 0 HEAARN O=C(NC1CCCCCC1)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F ZINC000012031254 560887198 /nfs/dbraw/zinc/88/71/98/560887198.db2.gz VRCBIDQBHKFISH-HNNXBMFYSA-N 0 0 417.524 2.239 50 0 HEAARN COc1cccc(C(=O)NCCn2ncc3c2ncn(Cc2ccc(F)cc2)c3=O)c1 ZINC000012071684 560888418 /nfs/dbraw/zinc/88/84/18/560888418.db2.gz JOEQZJQQPBGJNZ-UHFFFAOYSA-N 0 0 421.432 2.219 50 0 HEAARN O=C(NCc1ccc(N2CCOCC2)nc1)c1cccc(I)c1 ZINC000012171671 560890704 /nfs/dbraw/zinc/89/07/04/560890704.db2.gz BOSKCAPRYYLTMX-UHFFFAOYSA-N 0 0 423.254 2.453 50 0 HEAARN CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O ZINC000106857482 560893901 /nfs/dbraw/zinc/89/39/01/560893901.db2.gz IFVZXWHEWXLZCS-XCGNWRKASA-N 0 0 415.490 2.176 50 0 HEAARN C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CCC[C@@H]([C@]2(C)NC(=O)NC2=O)C1 ZINC000107070205 560895297 /nfs/dbraw/zinc/89/52/97/560895297.db2.gz VOSGNMKOIJJYAF-IUUKEHGRSA-N 0 0 413.396 2.309 50 0 HEAARN Cc1ccc(-n2ncc3c2c(=O)n(CC(=O)N2CCOCC2)nc3C(C)C)cc1C ZINC000012229127 560895834 /nfs/dbraw/zinc/89/58/34/560895834.db2.gz MKECIHZBXCGBKX-UHFFFAOYSA-N 0 0 409.490 2.181 50 0 HEAARN C[C@H](O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C[C@@H]1C ZINC000108127585 560898017 /nfs/dbraw/zinc/89/80/17/560898017.db2.gz MZILWNVLNITXMG-QWRGUYRKSA-N 0 0 411.749 2.178 50 0 HEAARN CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000108830399 568419696 /nfs/dbraw/zinc/41/96/96/568419696.db2.gz IGWYROCOYDHIOF-BMGDNIKJSA-N 0 0 404.507 2.399 50 0 HEAARN COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccccc4)c3=O)n2)cc1 ZINC000045970923 568422975 /nfs/dbraw/zinc/42/29/75/568422975.db2.gz GLBHCNNITNEKHU-UHFFFAOYSA-N 0 0 415.413 2.143 50 0 HEAARN O=c1c2nnn(Cc3cc(F)cc(F)c3)c2ncn1Cc1nc(-c2ccccc2)no1 ZINC000045971178 568423060 /nfs/dbraw/zinc/42/30/60/568423060.db2.gz MPXSMWBMWYFVQJ-UHFFFAOYSA-N 0 0 421.367 2.413 50 0 HEAARN CSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc(Br)c1)CC(=O)N2 ZINC000046073742 568426611 /nfs/dbraw/zinc/42/66/11/568426611.db2.gz FPCODDXBSPYECS-SECBINFHSA-N 0 0 409.265 2.319 50 0 HEAARN COC(=O)c1cc(C)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2Cc1ccco1 ZINC000046077273 568427298 /nfs/dbraw/zinc/42/72/98/568427298.db2.gz RMEXYVRORPUWAC-UHFFFAOYSA-N 0 0 423.400 2.482 50 0 HEAARN COc1ccc(S(=O)(=O)NC2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1 ZINC000046145437 568430489 /nfs/dbraw/zinc/43/04/89/568430489.db2.gz WUVSHKRJXLTZPU-UHFFFAOYSA-N 0 0 422.478 2.183 50 0 HEAARN O=C(Nc1ccc(-n2cncn2)cc1C(F)(F)F)N1CCN(c2cnccn2)CC1 ZINC000047673949 568430734 /nfs/dbraw/zinc/43/07/34/568430734.db2.gz YMOAHBUUFIJIEN-UHFFFAOYSA-N 0 0 418.383 2.430 50 0 HEAARN O=C(Nc1ccc(-n2cncn2)cc1C(F)(F)F)N1CCN(c2ncccn2)CC1 ZINC000047673346 568430789 /nfs/dbraw/zinc/43/07/89/568430789.db2.gz AURWNSCVCOBNPF-UHFFFAOYSA-N 0 0 418.383 2.430 50 0 HEAARN O=S1(=O)CCN(C[C@@H]2CCCO2)c2c(OC[C@@H]3CCCO3)nc(F)c(Cl)c21 ZINC000024615114 568432097 /nfs/dbraw/zinc/43/20/97/568432097.db2.gz NEYNPQXLFCBXGL-RYUDHWBXSA-N 0 0 420.890 2.205 50 0 HEAARN C[C@H](C(=O)Nc1ccc2c(c1)OCCCO2)S(=O)(=O)Cc1noc(C(C)(C)C)n1 ZINC000048235426 568432834 /nfs/dbraw/zinc/43/28/34/568432834.db2.gz XTNPXRYBBMWGPN-GFCCVEGCSA-N 0 0 423.491 2.470 50 0 HEAARN C[C@@H](NC(=O)c1ccoc1)C(=O)Nc1ccc(NC(=O)NC[C@H]2CCCO2)cc1 ZINC000048235832 568432837 /nfs/dbraw/zinc/43/28/37/568432837.db2.gz MUKXWXBMGVCKAF-CXAGYDPISA-N 0 0 400.435 2.337 50 0 HEAARN C[C@@H](NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)c1nnc2n1CCC2 ZINC000048288413 568434791 /nfs/dbraw/zinc/43/47/91/568434791.db2.gz FJSFQYRJLGFBPW-CYBMUJFWSA-N 0 0 400.460 2.282 50 0 HEAARN Cn1cc(C(=O)NC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)cn1 ZINC000048300283 568437241 /nfs/dbraw/zinc/43/72/41/568437241.db2.gz ZETJOTYIYKRUMX-UHFFFAOYSA-N 0 0 410.396 2.282 50 0 HEAARN Cc1ccc([C@H](CN2CCOCC2)NC(=O)CCS(=O)(=O)C2CCCC2)cc1 ZINC000048324342 568438253 /nfs/dbraw/zinc/43/82/53/568438253.db2.gz MQZSNTFFBOOUPA-FQEVSTJZSA-N 0 0 408.564 2.232 50 0 HEAARN CCCCCc1ccc(NC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 ZINC000048325643 568438660 /nfs/dbraw/zinc/43/86/60/568438660.db2.gz WHLNRXDCPUEXDR-UHFFFAOYSA-N 0 0 424.567 2.146 50 0 HEAARN O=C(NCCCN1CCN(c2ncccn2)CC1)Nc1ccc(N2CCCCC2)nc1 ZINC000048333466 568439597 /nfs/dbraw/zinc/43/95/97/568439597.db2.gz MSTTYCOGVXWDGH-UHFFFAOYSA-N 0 0 424.553 2.196 50 0 HEAARN CCCCn1c2nc(COC(=O)CCc3cscn3)n(CCC)c2c(=O)[nH]c1=O ZINC000048355161 568441358 /nfs/dbraw/zinc/44/13/58/568441358.db2.gz NDQILJJBQLXQPS-UHFFFAOYSA-N 0 0 419.507 2.229 50 0 HEAARN CCN(CC)C(=O)c1cccc(NC(=O)C(=O)NCc2nncn2-c2ccccc2)c1 ZINC000048365235 568441735 /nfs/dbraw/zinc/44/17/35/568441735.db2.gz RATIQTIGEMZAEE-UHFFFAOYSA-N 0 0 420.473 2.004 50 0 HEAARN CC(C)c1noc([C@H](C)S(=O)(=O)Cc2ccc(S(=O)(=O)N3CCCC3)o2)n1 ZINC000048708078 568443400 /nfs/dbraw/zinc/44/34/00/568443400.db2.gz UFMBJAYLEMLTTR-LBPRGKRZSA-N 0 0 417.509 2.247 50 0 HEAARN C[C@@H]1C[C@H]1C(=O)NCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 ZINC000049274930 568446999 /nfs/dbraw/zinc/44/69/99/568446999.db2.gz IKNKGBXISYZZLR-TZMCWYRMSA-N 0 0 412.317 2.440 50 0 HEAARN O=C(NC1CCN(C(=O)c2cn(-c3ccc(Cl)cc3)nn2)CC1)c1ccncc1 ZINC000049406250 568447536 /nfs/dbraw/zinc/44/75/36/568447536.db2.gz ZOURSEPUXLIXOE-UHFFFAOYSA-N 0 0 410.865 2.350 50 0 HEAARN Cc1ccc(NC(=O)Cn2nc3c(N4C[C@@H](C)C[C@H](C)C4)nccn3c2=O)cc1F ZINC000049400270 568447539 /nfs/dbraw/zinc/44/75/39/568447539.db2.gz LDARXWXTNBTRMX-KBPBESRZSA-N 0 0 412.469 2.460 50 0 HEAARN Nc1nc(N2CCN(c3ccccc3)CC2)ncc1C(=O)NCc1ccccc1F ZINC000049401531 568447737 /nfs/dbraw/zinc/44/77/37/568447737.db2.gz YPVZKNYPOAMLIB-UHFFFAOYSA-N 0 0 406.465 2.455 50 0 HEAARN O=C(C1=NN(Cc2ccc(Cl)cc2)c2ccccc2S1(=O)=O)N1CCOCC1 ZINC000049402630 568448069 /nfs/dbraw/zinc/44/80/69/568448069.db2.gz WTLYZYFLBJXCKR-UHFFFAOYSA-N 0 0 419.890 2.306 50 0 HEAARN Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc32)n1 ZINC000012231358 568451058 /nfs/dbraw/zinc/45/10/58/568451058.db2.gz BPAOFCUGJBUAAT-UHFFFAOYSA-N 0 0 414.469 2.438 50 0 HEAARN O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CCCS2(=O)=O)cc1 ZINC000012252406 568456283 /nfs/dbraw/zinc/45/62/83/568456283.db2.gz CRIOLOOTZKFPIT-UHFFFAOYSA-N 0 0 412.471 2.034 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)CSc2nncn2-c2ccc(Cl)cc2)cc1 ZINC000012274150 568457349 /nfs/dbraw/zinc/45/73/49/568457349.db2.gz NHIDCJFEHYTYFA-UHFFFAOYSA-N 0 0 423.907 2.299 50 0 HEAARN COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(OC)cc(OC)c1)C(C)C ZINC000020762698 568458636 /nfs/dbraw/zinc/45/86/36/568458636.db2.gz QARYAASWXMKEDJ-PKOBYXMFSA-N 0 0 416.478 2.282 50 0 biogenic HEAARN CNC(=O)c1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)cc1 ZINC000024838144 568470109 /nfs/dbraw/zinc/47/01/09/568470109.db2.gz LQBHOFJBEFUWHR-UHFFFAOYSA-N 0 0 415.515 2.068 50 0 HEAARN CC(C)COc1cc(S(=O)(=O)N(C)C)ccc1N1CC(=O)N(CC(C)C)C1=O ZINC000012322717 568471211 /nfs/dbraw/zinc/47/12/11/568471211.db2.gz MIGNHFAJOHZPGS-UHFFFAOYSA-N 0 0 411.524 2.396 50 0 HEAARN Cc1cc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)on1 ZINC000022245890 568477347 /nfs/dbraw/zinc/47/73/47/568477347.db2.gz SBDZALODMIWPME-UHFFFAOYSA-N 0 0 400.298 2.252 50 0 HEAARN CS(=O)(=O)Nc1ccccc1NC(=O)COc1ccc(N2CCCC2=O)cc1 ZINC000024891802 568478754 /nfs/dbraw/zinc/47/87/54/568478754.db2.gz ORKBQJSHUMQNEC-UHFFFAOYSA-N 0 0 403.460 2.202 50 0 HEAARN COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000007560974 568482639 /nfs/dbraw/zinc/48/26/39/568482639.db2.gz QULHTCNFTJUFJA-UHFFFAOYSA-N 0 0 421.544 2.407 50 0 HEAARN CNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000007814037 568485256 /nfs/dbraw/zinc/48/52/56/568485256.db2.gz KNIVCBUMNOEOSE-UHFFFAOYSA-N 0 0 415.515 2.394 50 0 HEAARN C[C@H]1Cc2cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)ccc2N1S(C)(=O)=O ZINC000008016237 568488408 /nfs/dbraw/zinc/48/84/08/568488408.db2.gz LJPGDPJVKVPBGY-RYUDHWBXSA-N 0 0 415.471 2.369 50 0 HEAARN COc1c2c(c(CNC(=O)c3cc(F)c(F)c(F)c3)c3c1C(=O)N(C)CC3)OCO2 ZINC000604403854 568492162 /nfs/dbraw/zinc/49/21/62/568492162.db2.gz ANRRIOSXWWMLCY-UHFFFAOYSA-N 0 0 422.359 2.399 50 0 HEAARN COc1ccc(-c2nc(NC(=O)c3c4c(sc3-n3cnnn3)CCC4)n[nH]2)cc1 ZINC000604418827 568492976 /nfs/dbraw/zinc/49/29/76/568492976.db2.gz IIDAKVJLNVUOGU-UHFFFAOYSA-N 0 0 408.447 2.259 50 0 HEAARN COC(=O)c1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCc2ccc(OC)cc2)C3)cc1 ZINC000012346953 568494489 /nfs/dbraw/zinc/49/44/89/568494489.db2.gz NSDPUUMRYGIHAS-FQEVSTJZSA-N 0 0 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Cc1csc(=O)n1CCN1CCN([C@H]2CCCN(c3ccccc3)C2=O)CC1 ZINC000095999740 568680879 /nfs/dbraw/zinc/68/08/79/568680879.db2.gz JENYYUNPHUUSIW-IBGZPJMESA-N 0 0 400.548 2.031 50 0 HEAARN O=C(Nc1c[nH]nc1[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)C1)C1CCCC1 ZINC000096000399 568681149 /nfs/dbraw/zinc/68/11/49/568681149.db2.gz LLONGCGCHCXCNN-MRXNPFEDSA-N 0 0 409.556 2.449 50 0 HEAARN CCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4[nH]3)CC2)c1 ZINC000096003791 568682145 /nfs/dbraw/zinc/68/21/45/568682145.db2.gz CGCLHZHKCAHWCR-UHFFFAOYSA-N 0 0 414.487 2.251 50 0 HEAARN CCCCn1c2nc(COC(=O)C=Cc3ccncc3)n(CCC)c2c(=O)[nH]c1=O ZINC000096032807 568687091 /nfs/dbraw/zinc/68/70/91/568687091.db2.gz FAQADBNIBYGRNB-SREVYHEPSA-N 0 0 411.462 2.248 50 0 HEAARN CCOC(=O)C1=C(C)N(CC(=O)NCc2ccco2)c2ncnn2[C@H]1c1ccccc1 ZINC000021350396 568687809 /nfs/dbraw/zinc/68/78/09/568687809.db2.gz HIMVOQLWHRCFPO-FQEVSTJZSA-N 0 0 421.457 2.434 50 0 HEAARN Cn1nc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)c2ccccc21 ZINC000096105630 568693151 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403.435 2.108 50 0 HEAARN COC(=O)c1ccc(NC(=O)C(=O)NCC2(OC)C3CC4CC(C3)CC2C4)cc1 ZINC000096123924 568700598 /nfs/dbraw/zinc/70/05/98/568700598.db2.gz BGIJDVMNSSVZEA-UHFFFAOYSA-N 0 0 400.475 2.369 50 0 HEAARN CN1C(=O)CO[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 ZINC000096182874 568702836 /nfs/dbraw/zinc/70/28/36/568702836.db2.gz AVUXUTQRODOWGT-YADHBBJMSA-N 0 0 411.477 2.068 50 0 HEAARN Cc1nc(CNS(=O)(=O)c2ccc(OCC(=O)N(C)C)c(Cl)c2)cs1 ZINC000096193147 568703590 /nfs/dbraw/zinc/70/35/90/568703590.db2.gz BTPINNMDZHZORK-UHFFFAOYSA-N 0 0 403.913 2.050 50 0 HEAARN COc1ccc2[nH]cc(CCNC(=O)COc3ccc(-c4nnn(C)n4)cc3)c2c1 ZINC000096222754 568705805 /nfs/dbraw/zinc/70/58/05/568705805.db2.gz ZSFSKKCRUSCGGP-UHFFFAOYSA-N 0 0 406.446 2.105 50 0 biogenic HEAARN C[C@@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000018521389 568710394 /nfs/dbraw/zinc/71/03/94/568710394.db2.gz LGYIRDJARNKGIF-PSASIEDQSA-N 0 0 423.347 2.162 50 0 HEAARN CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000021532088 568711362 /nfs/dbraw/zinc/71/13/62/568711362.db2.gz CIIXEBAQZHWTTE-UHFFFAOYSA-N 0 0 405.451 2.360 50 0 HEAARN CCC(=O)N1CCC2(CC1)OC[C@@H](C(=O)N1CCCC1)N2C(=O)c1ccc(C)cc1 ZINC000096274923 568714309 /nfs/dbraw/zinc/71/43/09/568714309.db2.gz KEGGKGZOGPDOSE-IBGZPJMESA-N 0 0 413.518 2.187 50 0 HEAARN NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000229764784 568715162 /nfs/dbraw/zinc/71/51/62/568715162.db2.gz GMMQLGBVXJYDAP-CCKFTAQKSA-N 0 0 419.472 2.462 50 0 HEAARN C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc3c(c2)OCCCO3)[C@@H]2CNC(=O)[C@@H]21 ZINC000229838530 568715457 /nfs/dbraw/zinc/71/54/57/568715457.db2.gz OOYHGKKDXDHNCI-YXKFXFPPSA-N 0 0 414.483 2.275 50 0 HEAARN COc1ccc(C2=NN(C(=O)CN3CCCC[C@H]3C(N)=O)[C@@H](c3ccco3)C2)cc1 ZINC000014086073 568719562 /nfs/dbraw/zinc/71/95/62/568719562.db2.gz CRLSNSVIRVVLNU-RBUKOAKNSA-N 0 0 410.474 2.306 50 0 HEAARN COc1ccc(NC(=O)Cc2csc(NC(=O)c3ccc[nH]c3=O)n2)cc1OC ZINC000012422946 568721303 /nfs/dbraw/zinc/72/13/03/568721303.db2.gz UTGRHSPBTNLAAG-UHFFFAOYSA-N 0 0 414.443 2.282 50 0 HEAARN COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(C(=O)OC)c1 ZINC000007969211 568723553 /nfs/dbraw/zinc/72/35/53/568723553.db2.gz PBNHEZFTCOSABK-QGZVFWFLSA-N 0 0 410.426 2.247 50 0 HEAARN Cc1ccc(CNC(=O)CN2CCN(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000021634050 568725191 /nfs/dbraw/zinc/72/51/91/568725191.db2.gz SGUNWAFDCMEWOV-UHFFFAOYSA-N 0 0 407.923 2.327 50 0 HEAARN Cc1[nH]c(C(=O)NCc2ccccc2Cl)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000096320014 568728276 /nfs/dbraw/zinc/72/82/76/568728276.db2.gz QRYXPQWNGWSLHZ-UHFFFAOYSA-N 0 0 411.911 2.236 50 0 HEAARN CCc1nnc(-c2cc(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c[nH]2)o1 ZINC000096321597 568728886 /nfs/dbraw/zinc/72/88/86/568728886.db2.gz CJMIAXSNAKDROU-UHFFFAOYSA-N 0 0 417.491 2.147 50 0 HEAARN O=C(Cn1nc2c3cc(-c4ccc(Cl)cc4)nn3ccn2c1=O)NCc1ccco1 ZINC000096322526 568730566 /nfs/dbraw/zinc/73/05/66/568730566.db2.gz LGIHKHABZAABAN-UHFFFAOYSA-N 0 0 422.832 2.374 50 0 HEAARN CC1CCN(C(=O)CCCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1 ZINC000096322959 568731254 /nfs/dbraw/zinc/73/12/54/568731254.db2.gz WTISEENQTVLOKK-UHFFFAOYSA-N 0 0 419.551 2.255 50 0 HEAARN CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C)cc3C)CC2)c1C ZINC000096323324 568731659 /nfs/dbraw/zinc/73/16/59/568731659.db2.gz QKOFVIZPKPRBGK-UHFFFAOYSA-N 0 0 404.536 2.283 50 0 HEAARN CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c1C ZINC000096323326 568731673 /nfs/dbraw/zinc/73/16/73/568731673.db2.gz JMIVHNMVLIMMOT-UHFFFAOYSA-N 0 0 424.954 2.249 50 0 HEAARN Cn1ccnc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1CC(=O)NC(C1CC1)C1CC1 ZINC000242242321 568732253 /nfs/dbraw/zinc/73/22/53/568732253.db2.gz XTVOUZPTHPVHIP-QGZVFWFLSA-N 0 0 417.554 2.319 50 0 HEAARN CCc1ccccc1N1C[C@@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)CC1=O ZINC000005786463 568733322 /nfs/dbraw/zinc/73/33/22/568733322.db2.gz KDRSUWPXBBUUSI-INIZCTEOSA-N 0 0 406.438 2.441 50 0 HEAARN COc1cc(OC)cc(C(=O)N2CCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)c1 ZINC000096324210 568733364 /nfs/dbraw/zinc/73/33/64/568733364.db2.gz GKMHKMCONDJVKL-UHFFFAOYSA-N 0 0 420.469 2.212 50 0 HEAARN CCOc1ccc(CC(=O)N[C@H](C)C(=O)N=c2[nH]c3ccccc3[nH]2)cc1OCC ZINC000096332388 568736275 /nfs/dbraw/zinc/73/62/75/568736275.db2.gz JIGOVXXKAVLYNL-CQSZACIVSA-N 0 0 410.474 2.468 50 0 HEAARN O=C(NC1CCCC1)C1CCN(c2nn3c(nc4c(c3=O)CCCC4)s2)CC1 ZINC000021664104 568736632 /nfs/dbraw/zinc/73/66/32/568736632.db2.gz BPGXPBXIBACAGJ-UHFFFAOYSA-N 0 0 401.536 2.305 50 0 HEAARN COc1ccccc1OCCNC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cccc(F)c32)C1 ZINC000096344197 568737277 /nfs/dbraw/zinc/73/72/77/568737277.db2.gz FTFCEVWPCZFPOD-CYBMUJFWSA-N 0 0 412.421 2.259 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(=O)[nH]c4)no3)C2)cc1 ZINC000096379873 568741678 /nfs/dbraw/zinc/74/16/78/568741678.db2.gz APQCJCGEVDMTQV-HNNXBMFYSA-N 0 0 400.460 2.302 50 0 HEAARN O=C(CCc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)no1)N1CCCC1 ZINC000021702711 568741933 /nfs/dbraw/zinc/74/19/33/568741933.db2.gz YUSYLIOUYGEKLI-UHFFFAOYSA-N 0 0 404.492 2.076 50 0 HEAARN Cc1cccc(-n2c(CC(=O)NCCCN3CCOCC3)c3[nH]cccc-3c2=O)c1 ZINC000096387020 568743894 /nfs/dbraw/zinc/74/38/94/568743894.db2.gz IZUVLSLZXQCGCW-HXUWFJFHSA-N 0 0 408.502 2.320 50 0 HEAARN CCc1nc(-c2csc(S(=O)(=O)N3CCC(C(=O)NC(C)C)CC3)c2)no1 ZINC000021707868 568744525 /nfs/dbraw/zinc/74/45/25/568744525.db2.gz CPOCWRXMYGTWSV-UHFFFAOYSA-N 0 0 412.537 2.286 50 0 HEAARN Cc1oc(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C(=O)N1CCOCC1 ZINC000096397160 568745972 /nfs/dbraw/zinc/74/59/72/568745972.db2.gz VNTXJVMPNTVYPH-UHFFFAOYSA-N 0 0 419.503 2.024 50 0 HEAARN CCC(=O)NCc1nc2c(n1CC)CN(S(=O)(=O)c1ccc(F)c(C)c1)CC2 ZINC000096398537 568747427 /nfs/dbraw/zinc/74/74/27/568747427.db2.gz CHFKBVXLYOQADU-UHFFFAOYSA-N 0 0 408.499 2.124 50 0 HEAARN O=C(Nc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1nsc2ccccc21 ZINC000021714475 568748718 /nfs/dbraw/zinc/74/87/18/568748718.db2.gz IHOQRROHYAKYIQ-AWEZNQCLSA-N 0 0 415.496 2.466 50 0 HEAARN O=C(c1nnn2c1c(=O)[nH]c1cc(F)ccc12)N1CCN(c2ccc(F)cc2)CC1 ZINC000096400224 568749376 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Cc1ccc(NC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1S(N)(=O)=O ZINC000025263031 568761160 /nfs/dbraw/zinc/76/11/60/568761160.db2.gz VGAQOSXBUFCJBH-UHFFFAOYSA-N 0 0 416.286 2.318 50 0 HEAARN CCOC(=O)c1cccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccccc2)c1 ZINC000021940457 568763089 /nfs/dbraw/zinc/76/30/89/568763089.db2.gz SHKFELZFBZKFQQ-KRWDZBQOSA-N 0 0 416.455 2.182 50 0 HEAARN Cc1ccc(NC(=O)[C@@H](C)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1F ZINC000096936878 568765315 /nfs/dbraw/zinc/76/53/15/568765315.db2.gz DWEXMZZFMARTBK-GOSISDBHSA-N 0 0 412.509 2.395 50 0 HEAARN COCCCOc1cccc(CNC(=O)c2ccc(S(=O)(=O)N(C)OC)cc2)c1 ZINC000097020891 568766295 /nfs/dbraw/zinc/76/62/95/568766295.db2.gz QIJLXUBAPNOSDJ-UHFFFAOYSA-N 0 0 422.503 2.214 50 0 HEAARN CN1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2C(F)(F)F)CC(=O)N3)CC1 ZINC000670416078 568767097 /nfs/dbraw/zinc/76/70/97/568767097.db2.gz HWSJIRKWTWYZRN-GFCCVEGCSA-N 0 0 407.396 2.427 50 0 HEAARN CCOC(=O)c1ccc(CNC(=O)CSc2nnnn2-c2ccc(Cl)cc2)o1 ZINC000001074065 568768550 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Cc1noc(-c2cccn3c(CNC(=O)c4cc(-c5cccs5)n[nH]4)nnc23)n1 ZINC000225748945 568780752 /nfs/dbraw/zinc/78/07/52/568780752.db2.gz VPJOOXHEQNIJIB-UHFFFAOYSA-N 0 0 406.431 2.469 50 0 HEAARN CSCC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O ZINC000002621103 568787616 /nfs/dbraw/zinc/78/76/16/568787616.db2.gz XXPHGAGLVULXFE-INIZCTEOSA-N 0 0 412.467 2.449 50 0 HEAARN Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000002650799 568796245 /nfs/dbraw/zinc/79/62/45/568796245.db2.gz FPAUEWHTTBLVDJ-SFHVURJKSA-N 0 0 403.504 2.426 50 0 HEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cccc(N(C)C)c2)c1 ZINC000002653420 568797159 /nfs/dbraw/zinc/79/71/59/568797159.db2.gz XFDWSZOKLFMMLP-UHFFFAOYSA-N 0 0 414.414 2.121 50 0 HEAARN CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCCc2ccc(F)cc2)C1=O ZINC000002653676 568797423 /nfs/dbraw/zinc/79/74/23/568797423.db2.gz DBRJRIKYCBRRFY-NRFANRHFSA-N 0 0 401.413 2.481 50 0 HEAARN NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(F)ccc2F)ccc1Cl ZINC000002655831 568797774 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COc1ccccc1N1CCN(CCNS(=O)(=O)c2ccc(F)c(C)c2)CC1 ZINC000056997610 568822665 /nfs/dbraw/zinc/82/26/65/568822665.db2.gz VNWYLCPKJDDVNP-UHFFFAOYSA-N 0 0 407.511 2.243 50 0 HEAARN CCOC(=O)C1=C(CSc2nnc(Cc3ccccc3)n2C)NC(=O)N[C@H]1C ZINC000005938695 568830684 /nfs/dbraw/zinc/83/06/84/568830684.db2.gz AOQONGDRJTVHOC-LBPRGKRZSA-N 0 0 401.492 2.017 50 0 HEAARN COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc5c(c3)OCO5)[C@@H]4C2=O)cc1 ZINC000137167805 568831848 /nfs/dbraw/zinc/83/18/48/568831848.db2.gz OASCBZDYKZJRRF-ZDXOVATRSA-N 0 0 420.421 2.349 50 0 HEAARN O=C1CN(Cc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000063366581 568832201 /nfs/dbraw/zinc/83/22/01/568832201.db2.gz TWGUTCGVVPIZHT-ROUUACIJSA-N 0 0 408.882 2.494 50 0 HEAARN COc1ccc(N2C(=O)CN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000063389465 568832713 /nfs/dbraw/zinc/83/27/13/568832713.db2.gz NMNLXHXISSGKEQ-QZTJIDSGSA-N 0 0 420.918 2.363 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N3C[C@H](C)C[C@@H](C)C3)cc2C[C@H]1C 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CCN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000003521235 568912286 /nfs/dbraw/zinc/91/22/86/568912286.db2.gz SVHNXPOGZVQDMQ-LJQANCHMSA-N 0 0 415.511 2.470 50 0 HEAARN O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)NCC(F)(F)F ZINC000003550222 568914457 /nfs/dbraw/zinc/91/44/57/568914457.db2.gz VBNPEVQPXQZPTN-IBGZPJMESA-N 0 0 405.376 2.355 50 0 HEAARN O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000003549642 568914504 /nfs/dbraw/zinc/91/45/04/568914504.db2.gz IDQHUMSHVXVZAW-UHFFFAOYSA-N 0 0 423.516 2.344 50 0 HEAARN C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000003553333 568915142 /nfs/dbraw/zinc/91/51/42/568915142.db2.gz JIWIZRFFSLNFGL-GFCCVEGCSA-N 0 0 405.428 2.045 50 0 HEAARN CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2C1=O ZINC000012692124 568915456 /nfs/dbraw/zinc/91/54/56/568915456.db2.gz MIWCQUVPZAHHGJ-GASCZTMLSA-N 0 0 416.474 2.121 50 0 HEAARN CNC(=O)NC(=O)[C@@H](Sc1nnnn1-c1cc(C)ccc1OC)c1ccccc1 ZINC000003557935 568915548 /nfs/dbraw/zinc/91/55/48/568915548.db2.gz CLDYOTALVXLFIW-INIZCTEOSA-N 0 0 412.475 2.268 50 0 HEAARN COc1ccc(COC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1F ZINC000012693540 568915894 /nfs/dbraw/zinc/91/58/94/568915894.db2.gz SODOUPJNHOPOGQ-LBPRGKRZSA-N 0 0 424.450 2.203 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)CC2 ZINC000031239230 568920358 /nfs/dbraw/zinc/92/03/58/568920358.db2.gz CTUFWVLFGOUNGG-QSFXBCCZSA-N 0 0 419.547 2.314 50 0 biogenic HEAARN O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000031240641 568920529 /nfs/dbraw/zinc/92/05/29/568920529.db2.gz BYZXTKQAVPOOMP-HNNXBMFYSA-N 0 0 422.528 2.105 50 0 HEAARN Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCCC1 ZINC000003621969 568920779 /nfs/dbraw/zinc/92/07/79/568920779.db2.gz IBGVDUOHCHWUNW-UHFFFAOYSA-N 0 0 420.487 2.236 50 0 HEAARN Cc1nc(CN2CCN(C(=O)c3ccc(CN4C(=O)CCC4=O)cc3)CC2)cs1 ZINC000031259798 568920956 /nfs/dbraw/zinc/92/09/56/568920956.db2.gz HGEVPDBBSQBVMQ-UHFFFAOYSA-N 0 0 412.515 2.059 50 0 HEAARN Cc1ccc(NCCCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(C5CCCC5)C(=O)[C@@H]24)O3)nc1 ZINC000670450478 568924964 /nfs/dbraw/zinc/92/49/64/568924964.db2.gz LIAAKLOHAGLBIO-YPIYEQTHSA-N 0 0 410.518 2.033 50 0 HEAARN CC(C)C(=O)N1CCC(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000012737568 568925413 /nfs/dbraw/zinc/92/54/13/568925413.db2.gz VVQQBBRREFFEMR-UHFFFAOYSA-N 0 0 413.440 2.446 50 0 HEAARN COCCNS(=O)(=O)Cc1cccc(NC(=O)Cc2c[nH]c3ccccc23)c1 ZINC000223239452 568927230 /nfs/dbraw/zinc/92/72/30/568927230.db2.gz UDMXNKPQLHJAMJ-UHFFFAOYSA-N 0 0 401.488 2.415 50 0 HEAARN O=c1[nH]c2cc(S(=O)(=O)N[C@@H]3CCCN(Cc4cccc(O)c4)C3)ccc2o1 ZINC000670452385 568927433 /nfs/dbraw/zinc/92/74/33/568927433.db2.gz CCTFFOWJHVATBB-CQSZACIVSA-N 0 0 403.460 2.182 50 0 HEAARN CCCCOC(=O)c1ccc(NC(=O)COC(=O)CN(C)c2ncccn2)cc1 ZINC000031660297 568929076 /nfs/dbraw/zinc/92/90/76/568929076.db2.gz BDWFVOOFRSTBOS-UHFFFAOYSA-N 0 0 400.435 2.052 50 0 HEAARN CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(Cc2cc(=O)n3cccc(C)c3n2)C1=O ZINC000031749002 568930225 /nfs/dbraw/zinc/93/02/25/568930225.db2.gz AQEMOCCCDXSLMS-QFIPXVFZSA-N 0 0 406.442 2.369 50 0 HEAARN CCOC(=O)c1c(C)oc2ncn(CC(=O)Nc3ccnn3C3CCCC3)c(=O)c21 ZINC000031758317 568930495 /nfs/dbraw/zinc/93/04/95/568930495.db2.gz SNFDQTJNKBXBMR-UHFFFAOYSA-N 0 0 413.434 2.425 50 0 HEAARN CCOC(=O)c1ccn(-c2cccc(NC(=O)c3nc4nc(C)cc(C)n4n3)c2)n1 ZINC000031790997 568931501 /nfs/dbraw/zinc/93/15/01/568931501.db2.gz BETPQMGNILVYLW-UHFFFAOYSA-N 0 0 405.418 2.356 50 0 HEAARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H](C)N(C)Cc1ncnn1C ZINC000084037327 568933304 /nfs/dbraw/zinc/93/33/04/568933304.db2.gz VRJVAGYNXOJKCR-GFCCVEGCSA-N 0 0 415.416 2.318 50 0 HEAARN CCOC(=O)[C@H](NC(=O)CCC(=O)Nc1ccc(OC)cc1)[C@@H](O)c1ccccc1 ZINC000004025201 568933885 /nfs/dbraw/zinc/93/38/85/568933885.db2.gz OESYMCJDWRYTRL-RTWAWAEBSA-N 0 0 414.458 2.195 50 0 biogenic HEAARN CC(=O)N1CCc2cc(NC(=O)CN3CCC(C(=O)NCC(C)C)CC3)ccc21 ZINC000012748473 568934834 /nfs/dbraw/zinc/93/48/34/568934834.db2.gz XZMGPLZQMLTUIK-UHFFFAOYSA-N 0 0 400.523 2.018 50 0 HEAARN O=C(Nc1ccn([C@@H]2CO[C@@H](COC(=O)c3ccccc3)O2)c(=O)n1)c1ccccc1 ZINC000001421357 568938289 /nfs/dbraw/zinc/93/82/89/568938289.db2.gz CNXGJYLFZRXMGW-RBUKOAKNSA-N 0 0 421.409 2.224 50 0 HEAARN COc1ccccc1[C@H]1CN2C(=O)CN(CCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 ZINC000004084040 568939540 /nfs/dbraw/zinc/93/95/40/568939540.db2.gz PLHDQKGLESUQOB-OSPHWJPCSA-N 0 0 419.481 2.200 50 0 biogenic HEAARN CCCn1c2ccccc2n(CC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)c1=O ZINC000032250979 568941170 /nfs/dbraw/zinc/94/11/70/568941170.db2.gz GYOFRYWNZYXNNW-HXUWFJFHSA-N 0 0 422.529 2.230 50 0 HEAARN O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)OCc1ccccc1 ZINC000004100994 568942775 /nfs/dbraw/zinc/94/27/75/568942775.db2.gz OBIUHZQJIPUZAR-UHFFFAOYSA-N 0 0 409.833 2.433 50 0 HEAARN CCOc1ccc(NC(=O)CN(C)S(=O)(=O)N2CCC(C)CC2)cc1OCC ZINC000012757405 568943018 /nfs/dbraw/zinc/94/30/18/568943018.db2.gz NLCGHYSMOWJYGZ-UHFFFAOYSA-N 0 0 413.540 2.331 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)C1 ZINC000004101669 568942930 /nfs/dbraw/zinc/94/29/30/568942930.db2.gz NUYNGGZWOZSGHF-MRXNPFEDSA-N 0 0 400.475 2.499 50 0 HEAARN COc1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)CCCn2ccnc2C)cc1 ZINC000084290881 568945623 /nfs/dbraw/zinc/94/56/23/568945623.db2.gz QVEKLPQLWPRMIA-UHFFFAOYSA-N 0 0 422.551 2.150 50 0 HEAARN CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCc2ccccc21 ZINC000012762183 568946398 /nfs/dbraw/zinc/94/63/98/568946398.db2.gz FZPPPLBTHMDPRO-HXUWFJFHSA-N 0 0 400.500 2.467 50 0 HEAARN O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(N2CCOC2=O)c1 ZINC000084374337 568947940 /nfs/dbraw/zinc/94/79/40/568947940.db2.gz CUPKRHQXLWYYJS-UHFFFAOYSA-N 0 0 415.450 2.019 50 0 HEAARN COc1ccc(OC)c([C@H]2NC(=O)N(C)C3=C2C(=O)N(CCc2ccccn2)C3)c1 ZINC000004185766 568949960 /nfs/dbraw/zinc/94/99/60/568949960.db2.gz PRMHSFMCZCBSHM-HXUWFJFHSA-N 0 0 408.458 2.134 50 0 HEAARN CCOC(=O)[C@](NC(=O)NCCc1ccc(OC)c(OC)c1)(OCC)C(F)(F)F ZINC000004208054 568951759 /nfs/dbraw/zinc/95/17/59/568951759.db2.gz CMHKSETUWYKIKX-KRWDZBQOSA-N 0 0 422.400 2.404 50 0 HEAARN COc1ccc(-n2cccn2)cc1S(=O)(=O)NCc1[nH]nc2c1CCCCC2 ZINC000670461045 568951889 /nfs/dbraw/zinc/95/18/89/568951889.db2.gz WNPPSUDXCQBWLT-UHFFFAOYSA-N 0 0 401.492 2.351 50 0 HEAARN O=C(C1=C2C(O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2C=CC=NN12)c1ccccc1 ZINC000229619548 568952293 /nfs/dbraw/zinc/95/22/93/568952293.db2.gz BUWQZFHYJRCEMK-OBZTUIKSSA-N 0 0 415.405 2.012 50 0 HEAARN CCOCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Cl)cc2)n(C)c1=O ZINC000004249283 568954087 /nfs/dbraw/zinc/95/40/87/568954087.db2.gz RCDFDBFTKJDVGT-CYBMUJFWSA-N 0 0 417.897 2.374 50 0 HEAARN O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1Cc2ccccc2C(=O)O1 ZINC000012776422 568955016 /nfs/dbraw/zinc/95/50/16/568955016.db2.gz CHASSNQMTDSAAQ-SFHVURJKSA-N 0 0 400.456 2.191 50 0 HEAARN O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012779807 568956711 /nfs/dbraw/zinc/95/67/11/568956711.db2.gz ADWHGSRRZBJXJE-SFHVURJKSA-N 0 0 406.891 2.177 50 0 HEAARN CCc1cccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1 ZINC000012780440 568957492 /nfs/dbraw/zinc/95/74/92/568957492.db2.gz RXBPUKFVFDMSMX-UHFFFAOYSA-N 0 0 412.515 2.042 50 0 HEAARN CC[C@@H](C)N(C(=O)CSc1nc2cc(OC)ccc2[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000004273835 568957830 /nfs/dbraw/zinc/95/78/30/568957830.db2.gz VRMIWIQZSKOJOT-CHWSQXEVSA-N 0 0 411.549 2.478 50 0 HEAARN CC(=O)N1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(N)=O)C1 ZINC000004275152 568958027 /nfs/dbraw/zinc/95/80/27/568958027.db2.gz VBXJDKBLGGWUFZ-UHFFFAOYSA-N 0 0 407.879 2.423 50 0 HEAARN C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000012781400 568958088 /nfs/dbraw/zinc/95/80/88/568958088.db2.gz XYHAODANDNCRLV-INIZCTEOSA-N 0 0 405.495 2.300 50 0 HEAARN CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(C)c32)CC1 ZINC000004296077 568959947 /nfs/dbraw/zinc/95/99/47/568959947.db2.gz WDEFPDMYQXQTHY-UHFFFAOYSA-N 0 0 401.463 2.477 50 0 HEAARN COc1ccc(Cl)cc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)NCC(F)(F)F)CC1=O ZINC000012789076 568960746 /nfs/dbraw/zinc/96/07/46/568960746.db2.gz CQVVGNDJMYNQPO-UWVGGRQHSA-N 0 0 422.787 2.312 50 0 HEAARN CN(CC(=O)NCc1cccc(Br)c1)c1nnc(N2CCCC2=O)s1 ZINC000015672407 568962586 /nfs/dbraw/zinc/96/25/86/568962586.db2.gz UGAYRHSVRLFQJO-UHFFFAOYSA-N 0 0 424.324 2.180 50 0 HEAARN CC[C@H]1CCCCN1C(=O)C1=CC(c2ccc(OC)c(OC)c2)=NS(=O)(=O)N1C ZINC000015673460 568962787 /nfs/dbraw/zinc/96/27/87/568962787.db2.gz SDTYYHSLCWGPAQ-HNNXBMFYSA-N 0 0 421.519 2.358 50 0 HEAARN CC(=O)c1cc2c(cc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O)OCO2 ZINC000007986672 568964905 /nfs/dbraw/zinc/96/49/05/568964905.db2.gz ZULQTHVMVNEHPB-UHFFFAOYSA-N 0 0 404.444 2.331 50 0 HEAARN COc1cc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc(OC)c1OC ZINC000015677154 568965194 /nfs/dbraw/zinc/96/51/94/568965194.db2.gz SQKTULFJAKAJMY-UHFFFAOYSA-N 0 0 408.432 2.153 50 0 HEAARN O=C(NCCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1 ZINC000015677813 568966164 /nfs/dbraw/zinc/96/61/64/568966164.db2.gz FHQLNCQCHSQWKN-KRWDZBQOSA-N 0 0 413.971 2.441 50 0 HEAARN CS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 ZINC000007989476 568966551 /nfs/dbraw/zinc/96/65/51/568966551.db2.gz RPLNVBYDJXCAAU-UHFFFAOYSA-N 0 0 408.501 2.127 50 0 HEAARN COc1ccccc1COC[C@H](O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O ZINC000012791038 568967788 /nfs/dbraw/zinc/96/77/88/568967788.db2.gz LVVFDSQIWATYLF-GOSISDBHSA-N 0 0 424.432 2.308 50 0 HEAARN Cc1[nH]c2c(c1C(=O)N[C@H]1C3CN4CC1(c1ccccc1)CN(C3)CC4)C(=O)CCC2 ZINC000670465055 568968154 /nfs/dbraw/zinc/96/81/54/568968154.db2.gz MQOIPHSSEIQOCR-PIACDSSLSA-N 0 0 418.541 2.140 50 0 HEAARN Cc1[nH]c2c(c1C(=O)N[C@@H]1C3CN4CC1(c1ccccc1)CN(C3)CC4)C(=O)CCC2 ZINC000670465053 568968174 /nfs/dbraw/zinc/96/81/74/568968174.db2.gz MQOIPHSSEIQOCR-AWBGBBLSSA-N 0 0 418.541 2.140 50 0 HEAARN CCCN(CCC)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000005028726 568968976 /nfs/dbraw/zinc/96/89/76/568968976.db2.gz BMNRCXMPFUYBFD-HNNXBMFYSA-N 0 0 423.535 2.181 50 0 HEAARN COC(=O)CCCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008090211 568973448 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/nfs/dbraw/zinc/24/91/74/569249174.db2.gz DQVKFWYPBSMBFA-UHFFFAOYSA-N 0 0 417.849 2.487 50 0 HEAARN CCc1cc(=O)[nH]c(-c2ccc(N3Cc4c(OC)ccc(OC)c4[C@H](O)C3)nc2)n1 ZINC000170623491 569249796 /nfs/dbraw/zinc/24/97/96/569249796.db2.gz GFCOVBRHMVZTJA-MRXNPFEDSA-N 0 0 408.458 2.465 50 0 HEAARN COc1ccc(CNC(=O)C[C@@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000170625199 569250002 /nfs/dbraw/zinc/25/00/02/569250002.db2.gz OPFSEOSEWFNTOB-FQEVSTJZSA-N 0 0 420.469 2.346 50 0 biogenic HEAARN COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NC3CCCCC3)C2=O)cc1OC ZINC000170625226 569250009 /nfs/dbraw/zinc/25/00/09/569250009.db2.gz VQQWSAWKNSMYPE-INIZCTEOSA-N 0 0 403.479 2.006 50 0 HEAARN COc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000010059990 569253118 /nfs/dbraw/zinc/25/31/18/569253118.db2.gz KZPFWKISGQAAHM-LBPRGKRZSA-N 0 0 424.475 2.027 50 0 HEAARN CC(C)OCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000010079901 569253248 /nfs/dbraw/zinc/25/32/48/569253248.db2.gz YUGRATPJYDTMLO-UHFFFAOYSA-N 0 0 403.932 2.171 50 0 HEAARN COc1cccc(NC(=O)COc2coc(CSc3nncn3C)cc2=O)c1 ZINC000010220362 569253363 /nfs/dbraw/zinc/25/33/63/569253363.db2.gz PQGCNEHESLWBNW-UHFFFAOYSA-N 0 0 402.432 2.087 50 0 HEAARN CCCc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)N1CCCCCC1 ZINC000010216689 569253427 /nfs/dbraw/zinc/25/34/27/569253427.db2.gz OPMMMQNMDMLCKS-UHFFFAOYSA-N 0 0 404.536 2.079 50 0 HEAARN Cc1cc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)o2)n(C)n1 ZINC000013614834 569256679 /nfs/dbraw/zinc/25/66/79/569256679.db2.gz HBTLVPDQHHYMTQ-UHFFFAOYSA-N 0 0 409.855 2.234 50 0 HEAARN COc1ccc(S(=O)(=O)NCCCn2nc(-c3cccs3)ccc2=O)cc1F ZINC000013799927 569257800 /nfs/dbraw/zinc/25/78/00/569257800.db2.gz BZMLRBXYBOUVLS-UHFFFAOYSA-N 0 0 423.491 2.488 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(C5CC5)n4n3)CC2)c(C)c1 ZINC000013848507 569258087 /nfs/dbraw/zinc/25/80/87/569258087.db2.gz GVGZSAGCGFHZOJ-UHFFFAOYSA-N 0 0 412.519 2.129 50 0 HEAARN Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)C(=O)[C@H]2C)cc1 ZINC000014163913 569258680 /nfs/dbraw/zinc/25/86/80/569258680.db2.gz PIGMISXPDYIBCD-OAHLLOKOSA-N 0 0 408.458 2.493 50 0 HEAARN CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000014517940 569260264 /nfs/dbraw/zinc/26/02/64/569260264.db2.gz CTBXCBXYYNUDNN-LJQANCHMSA-N 0 0 403.446 2.044 50 0 HEAARN C[C@@H]1CCC[C@H](NC(=O)CNC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)[C@@H]1C ZINC000251754826 569260992 /nfs/dbraw/zinc/26/09/92/569260992.db2.gz JXDLLZKJJIQKJX-DZVNLGKHSA-N 0 0 416.591 2.083 50 0 HEAARN Cc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1 ZINC000089623680 569261361 /nfs/dbraw/zinc/26/13/61/569261361.db2.gz PRTVXUXLSNRWFK-UHFFFAOYSA-N 0 0 424.469 2.494 50 0 HEAARN Cc1nc(-c2ccncc2)cc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)n1 ZINC000089708994 569263016 /nfs/dbraw/zinc/26/30/16/569263016.db2.gz SDEQPIAEJLQDAA-UHFFFAOYSA-N 0 0 413.485 2.406 50 0 HEAARN Nc1nc(SCC(=O)NCc2ccccc2)ncc1S(=O)(=O)c1cccs1 ZINC000016842496 569264740 /nfs/dbraw/zinc/26/47/40/569264740.db2.gz BTWWYAJXSUWLQB-UHFFFAOYSA-N 0 0 420.541 2.362 50 0 HEAARN O=C(COc1ccc(F)cc1)NCCCS(=O)(=O)N1CCc2ccccc2C1 ZINC000016849334 569265653 /nfs/dbraw/zinc/26/56/53/569265653.db2.gz LNKXIVAHYODRLC-UHFFFAOYSA-N 0 0 406.479 2.099 50 0 HEAARN COc1ccc(OC)c(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)c1 ZINC000016849605 569265693 /nfs/dbraw/zinc/26/56/93/569265693.db2.gz IUAYOPPGOIZLNT-UHFFFAOYSA-N 0 0 411.462 2.469 50 0 HEAARN O=c1c2cnn([C@@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)c(Cl)c1 ZINC000016849818 569265811 /nfs/dbraw/zinc/26/58/11/569265811.db2.gz PPZWUQVIYVDZNY-LLVKDONJSA-N 0 0 413.286 2.308 50 0 HEAARN O=C(NCCN1CCn2cc(OCc3ccccc3)c(=O)cc2C1=O)c1cccs1 ZINC000016850517 569265895 /nfs/dbraw/zinc/26/58/95/569265895.db2.gz PXIPVOCMTDXDJT-UHFFFAOYSA-N 0 0 423.494 2.375 50 0 HEAARN COC(=O)c1c2c(nc3c1c(-c1ccco1)nn3[C@@H]1CCS(=O)(=O)C1)CCC2 ZINC000016850637 569265903 /nfs/dbraw/zinc/26/59/03/569265903.db2.gz HWIMCSCFGUJFEF-LLVKDONJSA-N 0 0 401.444 2.326 50 0 HEAARN COC(=O)Cn1c2c(cccc2F)s/c1=N\C(=O)[C@H]1COc2ccccc2O1 ZINC000016917132 569267309 /nfs/dbraw/zinc/26/73/09/569267309.db2.gz DLWSVAROSOXVOJ-DIGCTUSJSA-N 0 0 402.403 2.282 50 0 HEAARN CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1ncnc3sccc31)C2=O ZINC000089923018 569268707 /nfs/dbraw/zinc/26/87/07/569268707.db2.gz FQGHRKJJOSIJGZ-UHFFFAOYSA-N 0 0 405.505 2.315 50 0 HEAARN CCCCN(C(=O)CSc1nc2cnccc2n1CC)[C@H]1CCS(=O)(=O)C1 ZINC000089954693 569269845 /nfs/dbraw/zinc/26/98/45/569269845.db2.gz MJROOZYLKYVCFK-AWEZNQCLSA-N 0 0 410.565 2.359 50 0 HEAARN COc1ccc(CNC(=O)CCc2c(C)nn(-c3nc(C)c(C)c(=O)[nH]3)c2C)cc1 ZINC000016981055 569270253 /nfs/dbraw/zinc/27/02/53/569270253.db2.gz NGCILWJRTSCGTK-UHFFFAOYSA-N 0 0 409.490 2.447 50 0 HEAARN CCOc1ccc(C(=O)NCC(=O)N[C@@H](C(=O)Nc2cn[nH]c2)c2ccccc2)cc1 ZINC000089991079 569271115 /nfs/dbraw/zinc/27/11/15/569271115.db2.gz OIURWRJWQYUZIM-HXUWFJFHSA-N 0 0 421.457 2.034 50 0 HEAARN O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(Cc2ccccc2)CC1 ZINC000017179091 569276322 /nfs/dbraw/zinc/27/63/22/569276322.db2.gz GSQQHDGPNZIURK-QGZVFWFLSA-N 0 0 410.543 2.113 50 0 HEAARN O=C(Cc1ccccc1)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O ZINC000017178676 569276360 /nfs/dbraw/zinc/27/63/60/569276360.db2.gz AFUKECDPYKSQRT-UHFFFAOYSA-N 0 0 407.470 2.221 50 0 HEAARN COc1ccc(C(=O)Nn2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)cc1 ZINC000002874440 569278318 /nfs/dbraw/zinc/27/83/18/569278318.db2.gz YDIIJLPDXGZSMP-UHFFFAOYSA-N 0 0 404.426 2.098 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccco4)on3)CC2)cc1 ZINC000039538199 569281803 /nfs/dbraw/zinc/28/18/03/569281803.db2.gz LDOQJLJDAYCCSH-UHFFFAOYSA-N 0 0 401.444 2.390 50 0 HEAARN COC(=O)[C@]1(C)CCN(c2cc(C)nc([C@H](C)N3CC[C@](C)(C(=O)OC)C3)n2)C1 ZINC000252477214 569288373 /nfs/dbraw/zinc/28/83/73/569288373.db2.gz KCUYWGSOUPXUCI-ONGXBYRLSA-N 0 0 404.511 2.120 50 0 HEAARN CCOc1ccc(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000002149791 569289943 /nfs/dbraw/zinc/28/99/43/569289943.db2.gz XMZFVIHXDZKBHP-SJORKVTESA-N 0 0 424.501 2.405 50 0 biogenic HEAARN CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CC(Oc3nccs3)C2)cc1 ZINC000208031393 569289976 /nfs/dbraw/zinc/28/99/76/569289976.db2.gz JBOADEFSNCMBGS-UHFFFAOYSA-N 0 0 423.560 2.399 50 0 HEAARN CC(C)C[C@@H](NC(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O)c1nnc2ccccn21 ZINC000252536219 569292768 /nfs/dbraw/zinc/29/27/68/569292768.db2.gz HWWSZGIHGBBNGW-CVEARBPZSA-N 0 0 424.461 2.241 50 0 HEAARN O=C(CC[C@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCc1ccncc1 ZINC000252535982 569292778 /nfs/dbraw/zinc/29/27/78/569292778.db2.gz HJTLMQMUHYEDMC-QGZVFWFLSA-N 0 0 400.866 2.499 50 0 HEAARN CCn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1C1CC1 ZINC000007618615 569296079 /nfs/dbraw/zinc/29/60/79/569296079.db2.gz SVTVFSTYZOZDDZ-INIZCTEOSA-N 0 0 420.560 2.488 50 0 HEAARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2ncnn2C)cc1 ZINC000170674002 569297928 /nfs/dbraw/zinc/29/79/28/569297928.db2.gz OYGHCEOXJDEDER-UHFFFAOYSA-N 0 0 416.459 2.006 50 0 HEAARN COCCNC(=O)CCN(CCOC)C(=O)c1csc(Nc2ccc(F)cc2)n1 ZINC000037426048 569298517 /nfs/dbraw/zinc/29/85/17/569298517.db2.gz OXMXHSJEBUYILY-UHFFFAOYSA-N 0 0 424.498 2.267 50 0 HEAARN COc1cccc(C(=O)/N=c2\sc(C)c(C)n2CC(=O)NC[C@@H]2CCCO2)c1 ZINC000037428065 569298761 /nfs/dbraw/zinc/29/87/61/569298761.db2.gz DDPAKMSPFVOCIA-WXVFVKJXSA-N 0 0 403.504 2.211 50 0 HEAARN CC(C)CN(C(=O)COc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000007687812 569300822 /nfs/dbraw/zinc/30/08/22/569300822.db2.gz HPDZCABEKQMLRF-UHFFFAOYSA-N 0 0 422.485 2.235 50 0 HEAARN COc1cc(OC)c(OC)cc1CNS(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000007704875 569301508 /nfs/dbraw/zinc/30/15/08/569301508.db2.gz SKSSRYVASRSEFE-UHFFFAOYSA-N 0 0 409.460 2.352 50 0 HEAARN CCN1C[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)Oc2ccccc21 ZINC000007726414 569303289 /nfs/dbraw/zinc/30/32/89/569303289.db2.gz VHHNSHCVUWLSGS-HNNXBMFYSA-N 0 0 404.488 2.366 50 0 HEAARN CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(=O)n2cc(C)ccc2n1 ZINC000007734680 569304440 /nfs/dbraw/zinc/30/44/40/569304440.db2.gz HZUNWMCOWLFYIH-FQEVSTJZSA-N 0 0 418.453 2.275 50 0 HEAARN C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O ZINC000007738052 569305633 /nfs/dbraw/zinc/30/56/33/569305633.db2.gz IXBYVNDQCQGJCB-HSZRJFAPSA-N 0 0 421.453 2.396 50 0 HEAARN C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2 ZINC000007768636 569308064 /nfs/dbraw/zinc/30/80/64/569308064.db2.gz ZEEUOZDNIHTQQB-APWZRJJASA-N 0 0 423.560 2.254 50 0 HEAARN O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CC(=O)N(C2CCCC2)C1 ZINC000007777792 569308704 /nfs/dbraw/zinc/30/87/04/569308704.db2.gz CNOJKXOMPMFDCU-OAHLLOKOSA-N 0 0 405.520 2.201 50 0 HEAARN COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000007779502 569309368 /nfs/dbraw/zinc/30/93/68/569309368.db2.gz XCYHXTIMQIBDSM-ZDUSSCGKSA-N 0 0 406.460 2.023 50 0 HEAARN COC(=O)c1c2c(sc1NC(=O)CN1C(=O)N[C@@]3(CCCC[C@H]3C)C1=O)CCC2 ZINC000007780902 569310087 /nfs/dbraw/zinc/31/00/87/569310087.db2.gz ACPQIQFPIFNXEM-BIBXISHDSA-N 0 0 419.503 2.463 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccsc3)CC2)cc1C ZINC000007806191 569311926 /nfs/dbraw/zinc/31/19/26/569311926.db2.gz XKEZHXUCLNJHOA-UHFFFAOYSA-N 0 0 421.588 2.330 50 0 HEAARN Cc1csc2nc(COC(=O)c3ccc4c(c3)NC(=O)[C@@H]3CCCN43)cc(=O)n12 ZINC000007813745 569312349 /nfs/dbraw/zinc/31/23/49/569312349.db2.gz XVDVYVCNUBWWRG-INIZCTEOSA-N 0 0 410.455 2.342 50 0 HEAARN C[C@H](Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000007814305 569312440 /nfs/dbraw/zinc/31/24/40/569312440.db2.gz WKNTVODGZIMMLY-AWEZNQCLSA-N 0 0 410.442 2.265 50 0 HEAARN O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@H]1Cc2ccccc2C(=O)O1 ZINC000007814690 569312536 /nfs/dbraw/zinc/31/25/36/569312536.db2.gz PEZTZLBZUWPXDV-MRXNPFEDSA-N 0 0 410.451 2.460 50 0 HEAARN C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)N3CC[C@](C)(O)C3)ccc2Cl)C1 ZINC000252670193 569319242 /nfs/dbraw/zinc/31/92/42/569319242.db2.gz JVGHJGXAIBBDMO-ACJLOTCBSA-N 0 0 400.928 2.358 50 0 HEAARN CCO[C@H](C)c1noc(CN2CCCN(CC(=O)N[C@@H]3CCCC[C@H]3C)CC2)n1 ZINC000252677063 569319688 /nfs/dbraw/zinc/31/96/88/569319688.db2.gz XZWGLMSHAICDKH-KZNAEPCWSA-N 0 0 407.559 2.370 50 0 HEAARN CC[C@H](C)N(C(=O)CSc1nnc(C2CC2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000007904047 569320490 /nfs/dbraw/zinc/32/04/90/569320490.db2.gz SMCJTQDMDOZCSM-SWLSCSKDSA-N 0 0 412.581 2.397 50 0 HEAARN CC[C@@H](C)N(C(=O)CSc1nnc(C2CC2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000007904064 569320539 /nfs/dbraw/zinc/32/05/39/569320539.db2.gz SMCJTQDMDOZCSM-DOMZBBRYSA-N 0 0 412.581 2.397 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000013718736 569357057 /nfs/dbraw/zinc/35/70/57/569357057.db2.gz ALEXXDVDDISNDU-KSFWRXLCSA-N 0 0 404.503 2.352 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3C(=O)C[C@]21C ZINC000016890068 569357203 /nfs/dbraw/zinc/35/72/03/569357203.db2.gz MOVRKLZUVNCBIP-XOSMZQINSA-N 0 0 400.471 2.337 50 0 biogenic HEAARN COc1ccc2c(c1)[C@]1(CCN(S(=O)(=O)c3cc(F)ccc3C)C1)C(=O)N2C ZINC000065249452 569363941 /nfs/dbraw/zinc/36/39/41/569363941.db2.gz ZBMFHYJBZABYJH-HXUWFJFHSA-N 0 0 404.463 2.452 50 0 HEAARN O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)N1CCSCC1 ZINC000253404267 569365915 /nfs/dbraw/zinc/36/59/15/569365915.db2.gz QWMPHLBSPWAUBK-INIZCTEOSA-N 0 0 407.923 2.456 50 0 HEAARN O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCOC[C@H]1c1nc[nH]n1 ZINC000253416710 569367315 /nfs/dbraw/zinc/36/73/15/569367315.db2.gz IIMYXTXHGKDYDO-AWEZNQCLSA-N 0 0 403.240 2.171 50 0 HEAARN Cc1[nH]ccc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000253426447 569368290 /nfs/dbraw/zinc/36/82/90/569368290.db2.gz PZTLOPMEFQDYGJ-AEFFLSMTSA-N 0 0 404.511 2.347 50 0 HEAARN CCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000106213346 569373046 /nfs/dbraw/zinc/37/30/46/569373046.db2.gz IDABDNVWDBLHLO-KWBADKCTSA-N 0 0 411.174 2.233 50 0 HEAARN Cc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N(C)CCO)c3)nn12 ZINC000002331039 569375758 /nfs/dbraw/zinc/37/57/58/569375758.db2.gz JTRAASPUMUPEGS-UHFFFAOYSA-N 0 0 411.487 2.174 50 0 HEAARN COc1ccccc1CNC(=O)C(=O)NCc1ccc([C@@H](O)c2ccco2)s1 ZINC000253472565 569381648 /nfs/dbraw/zinc/38/16/48/569381648.db2.gz NPHDKDBBJUCLAL-SFHVURJKSA-N 0 0 400.456 2.364 50 0 HEAARN COc1ccccc1CNC(=O)C(=O)NCc1ccc([C@H](O)c2ccco2)s1 ZINC000253472564 569381661 /nfs/dbraw/zinc/38/16/61/569381661.db2.gz NPHDKDBBJUCLAL-GOSISDBHSA-N 0 0 400.456 2.364 50 0 HEAARN Cn1cc(CCC(=O)N2CCN(CCCc3nc(-c4cccs4)no3)CC2)cn1 ZINC000055070015 569385243 /nfs/dbraw/zinc/38/52/43/569385243.db2.gz CXPVIIXMYHRNHD-UHFFFAOYSA-N 0 0 414.535 2.241 50 0 HEAARN Cc1cccnc1NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C ZINC000027652167 569388227 /nfs/dbraw/zinc/38/82/27/569388227.db2.gz DVWHCMUJHLTPHZ-UHFFFAOYSA-N 0 0 401.492 2.098 50 0 HEAARN O=C([C@H]1[C@@H](c2ccc3c(c2)OCO3)NC(=O)N[C@]1(O)c1cccs1)C(F)(F)F ZINC000027754372 569393067 /nfs/dbraw/zinc/39/30/67/569393067.db2.gz KEGGPBFDMJKGQM-IOASZLSFSA-N 0 0 414.361 2.424 50 0 HEAARN Cc1c2cc3c(cc2oc(=O)c1CC(=O)N(C)CC(=O)N(C)C)OC(C)(C)CC3 ZINC000012892822 569404696 /nfs/dbraw/zinc/40/46/96/569404696.db2.gz YYQXVIGSZVOREH-UHFFFAOYSA-N 0 0 400.475 2.294 50 0 biogenic HEAARN COC(=O)[C@@H](CC(C)C)NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 ZINC000013001354 569406419 /nfs/dbraw/zinc/40/64/19/569406419.db2.gz NTHIRUBEVNDQRR-GOSISDBHSA-N 0 0 406.504 2.164 50 0 HEAARN CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2-n2cnnn2)cc1OCC ZINC000013017511 569407395 /nfs/dbraw/zinc/40/73/95/569407395.db2.gz HHLFRFPKGFRQFM-UHFFFAOYSA-N 0 0 424.461 2.170 50 0 HEAARN Cc1ccc(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000013097117 569408964 /nfs/dbraw/zinc/40/89/64/569408964.db2.gz QGIKFCZGDLMIQS-OAHLLOKOSA-N 0 0 404.488 2.140 50 0 HEAARN CCCNC(=O)NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 ZINC000013164412 569410181 /nfs/dbraw/zinc/41/01/81/569410181.db2.gz GPIUFRAJMXECSN-UHFFFAOYSA-N 0 0 410.452 2.090 50 0 HEAARN COC(=O)Cn1c2ccc(S(C)(=O)=O)cc2sc1=NC(=O)Cc1cccs1 ZINC000013310606 569410660 /nfs/dbraw/zinc/41/06/60/569410660.db2.gz BDOKZENLLOXAGQ-ISLYRVAYSA-N 0 0 424.525 2.011 50 0 HEAARN Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2C[C@H](C)C[C@H](C)C2)ccc1F ZINC000013371892 569412994 /nfs/dbraw/zinc/41/29/94/569412994.db2.gz IGVIVEDOZBIJHH-GGNLRSJOSA-N 0 0 403.541 2.051 50 0 HEAARN Cc1cc(=O)c(C(=O)OCC(=O)Nc2cccc(I)c2)c[nH]1 ZINC000078999531 569423408 /nfs/dbraw/zinc/42/34/08/569423408.db2.gz HZLVOYLGMRWWPL-UHFFFAOYSA-N 0 0 412.183 2.083 50 0 HEAARN O=C(NC1(C(F)(F)F)CCC2(CC1)OCCO2)C1CCN(c2ncccn2)CC1 ZINC000079015524 569423888 /nfs/dbraw/zinc/42/38/88/569423888.db2.gz DBXIRPVAOVQJMB-UHFFFAOYSA-N 0 0 414.428 2.427 50 0 HEAARN COc1ccccc1N(CCC(N)=O)C(=O)CNc1ccccc1N1CCCC1=O ZINC000079017387 569424002 /nfs/dbraw/zinc/42/40/02/569424002.db2.gz DOIFLQJIYCWPEI-UHFFFAOYSA-N 0 0 410.474 2.143 50 0 HEAARN CS(=O)(=O)c1ccc(OCCCC(=O)N2CC[C@@H](OCc3cccnc3)C2)cc1 ZINC000079021600 569424344 /nfs/dbraw/zinc/42/43/44/569424344.db2.gz BTSIQTDRXSSDAT-LJQANCHMSA-N 0 0 418.515 2.462 50 0 HEAARN CC[C@@H](C(=O)NCCC(=O)N1CCN(C(C)=O)CC1)c1cccc(C(F)(F)F)c1 ZINC000079053559 569425863 /nfs/dbraw/zinc/42/58/63/569425863.db2.gz LNNLUWBJPHUGJO-QGZVFWFLSA-N 0 0 413.440 2.396 50 0 HEAARN CCNC(=O)C1CN(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C1 ZINC000079059401 569426208 /nfs/dbraw/zinc/42/62/08/569426208.db2.gz PKFSXSYRRITZTF-UHFFFAOYSA-N 0 0 400.401 2.142 50 0 HEAARN C[C@H](C(=O)NC[C@@H](C)c1ccccc1)N1CCN([C@@H](C)C(=O)N2CCCCC2)CC1 ZINC000079065382 569426488 /nfs/dbraw/zinc/42/64/88/569426488.db2.gz ZSKWHBOVMFKLSU-NJYVYQBISA-N 0 0 414.594 2.313 50 0 HEAARN CCOc1ccc(-n2ncc(C(=O)N[C@H]3CCCCC[C@H]3C(=O)OC)c2C)nn1 ZINC000079072415 569426873 /nfs/dbraw/zinc/42/68/73/569426873.db2.gz GBUCVMIDSFVFEF-ZBFHGGJFSA-N 0 0 401.467 2.221 50 0 HEAARN C[C@@H](O)c1cn(CC(=O)OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)nn1 ZINC000079111787 569428218 /nfs/dbraw/zinc/42/82/18/569428218.db2.gz LTTPTUIHDFRSDO-CQSZACIVSA-N 0 0 408.414 2.010 50 0 HEAARN Cc1cccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N2CCOCC2)c1 ZINC000019819984 569430609 /nfs/dbraw/zinc/43/06/09/569430609.db2.gz SFPZLNCMQGCSMC-LJQANCHMSA-N 0 0 418.515 2.118 50 0 HEAARN O=C(CC1(Cn2cnnn2)CCCCC1)Nc1ccc(N2CCCS2(=O)=O)cc1 ZINC000079495153 569432716 /nfs/dbraw/zinc/43/27/16/569432716.db2.gz IIQAGEXIAWOTGD-UHFFFAOYSA-N 0 0 418.523 2.192 50 0 HEAARN CCOc1ccc(-n2ccn(CC(=O)N[C@H](C)c3ccc(OC)cc3)c(=O)c2=O)cc1 ZINC000067256206 571056213 /nfs/dbraw/zinc/05/62/13/571056213.db2.gz XAMXTJLUBONAJU-MRXNPFEDSA-N 0 0 423.469 2.284 50 0 HEAARN COCc1cc(=O)n(CC(=O)NCCc2ccc(Cl)cc2)c(N2CCCC2)n1 ZINC000067256960 571056388 /nfs/dbraw/zinc/05/63/88/571056388.db2.gz UYTVUECOKGLXGD-UHFFFAOYSA-N 0 0 404.898 2.002 50 0 HEAARN NC(=O)C1CCN(c2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc32)CC1 ZINC000067288035 571065491 /nfs/dbraw/zinc/06/54/91/571065491.db2.gz XTLKSBINUIUDQQ-UHFFFAOYSA-N 0 0 402.882 2.062 50 0 HEAARN CCCNC(=O)c1nsc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1N ZINC000067334889 571079545 /nfs/dbraw/zinc/07/95/45/571079545.db2.gz OKFURDUWGRKQMA-UHFFFAOYSA-N 0 0 407.927 2.481 50 0 HEAARN COc1ccc(CC(=O)N2CCN(c3ccc(C4=NNC(=O)C[C@H]4C)cc3)CC2)cc1 ZINC000008578312 571082284 /nfs/dbraw/zinc/08/22/84/571082284.db2.gz KIGLPDJVEPXAAN-QGZVFWFLSA-N 0 0 420.513 2.447 50 0 HEAARN Cc1nn(S(=O)(=O)c2ccc(C)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000008583871 571082709 /nfs/dbraw/zinc/08/27/09/571082709.db2.gz UBRBKHVAJDPGPX-UHFFFAOYSA-N 0 0 411.549 2.466 50 0 HEAARN Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 ZINC000008598850 571088865 /nfs/dbraw/zinc/08/88/65/571088865.db2.gz RCFFBFRDTBKNFF-UHFFFAOYSA-N 0 0 415.515 2.255 50 0 HEAARN Cc1cn2c(nc3c2c(=O)n(Cc2ccc(C)cc2)c(=O)n3C)n1Cc1ccco1 ZINC000008656862 571099173 /nfs/dbraw/zinc/09/91/73/571099173.db2.gz XGZCGNLXZZGROY-UHFFFAOYSA-N 0 0 403.442 2.456 50 0 HEAARN COc1cc2[nH]c(=O)n(CCC(=O)N[C@H]3CCCc4ccccc43)c(=O)c2cc1OC ZINC000008661287 571099747 /nfs/dbraw/zinc/09/97/47/571099747.db2.gz LYAKCBSHRGVCKE-KRWDZBQOSA-N 0 0 423.469 2.291 50 0 HEAARN COc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1OC ZINC000008673199 571100758 /nfs/dbraw/zinc/10/07/58/571100758.db2.gz BJUSITWIGMEYLI-UHFFFAOYSA-N 0 0 404.488 2.436 50 0 HEAARN COc1ccc(-c2nc(SCC(=O)NCC(=O)Nc3ccc(F)cc3)n[nH]2)cc1 ZINC000008704065 571102930 /nfs/dbraw/zinc/10/29/30/571102930.db2.gz GBETVCFOGPPZEQ-UHFFFAOYSA-N 0 0 415.450 2.466 50 0 HEAARN O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nc(-c2ccccc2Cl)no1 ZINC000008705088 571103179 /nfs/dbraw/zinc/10/31/79/571103179.db2.gz WPAUUXVFWKOQML-UHFFFAOYSA-N 0 0 420.878 2.385 50 0 HEAARN COCCNC(=O)NC(=O)CNc1ccccc1C(=O)Nc1ccc(Cl)cc1 ZINC000008708583 571104393 /nfs/dbraw/zinc/10/43/93/571104393.db2.gz QJBWLVBQQAWLJM-UHFFFAOYSA-N 0 0 404.854 2.476 50 0 HEAARN Cc1cc(C)n(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)n1 ZINC000008709618 571104747 /nfs/dbraw/zinc/10/47/47/571104747.db2.gz PWZBICOXPGMWRU-UHFFFAOYSA-N 0 0 410.927 2.414 50 0 HEAARN C[C@@H](OC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000008721382 571107188 /nfs/dbraw/zinc/10/71/88/571107188.db2.gz DVLNRVXDDHLPKA-CQSZACIVSA-N 0 0 413.455 2.309 50 0 HEAARN COc1ccccc1CCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000008724009 571107406 /nfs/dbraw/zinc/10/74/06/571107406.db2.gz IHBNMEQBMQHZRT-UHFFFAOYSA-N 0 0 422.478 2.427 50 0 HEAARN CCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C ZINC000008725144 571108000 /nfs/dbraw/zinc/10/80/00/571108000.db2.gz FHGQQMYGTCGNHP-UHFFFAOYSA-N 0 0 400.870 2.204 50 0 HEAARN COc1ccc2c(c1)CCC[C@]21NC(=O)N([C@@H](C)C(=O)NCc2ccccc2)C1=O ZINC000008727678 571108722 /nfs/dbraw/zinc/10/87/22/571108722.db2.gz ZWLWCUJVTNTBPS-WNSKOXEYSA-N 0 0 407.470 2.484 50 0 HEAARN O=C(CNC(=O)C(=O)NCc1ccco1)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000008734326 571109343 /nfs/dbraw/zinc/10/93/43/571109343.db2.gz BRVIMCUOXSMKHM-GOSISDBHSA-N 0 0 415.446 2.118 50 0 HEAARN COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](CO)Cc3ccccc3)c(=O)oc2c1 ZINC000008764271 571114660 /nfs/dbraw/zinc/11/46/60/571114660.db2.gz NUKBPGRFOCFMHP-MRXNPFEDSA-N 0 0 411.454 2.381 50 0 biogenic HEAARN O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc21)N1CCN(C(=O)C2CC2)CC1 ZINC000008769714 571116568 /nfs/dbraw/zinc/11/65/68/571116568.db2.gz XXMRSJVOFYSPDX-UHFFFAOYSA-N 0 0 416.481 2.139 50 0 HEAARN COC(=O)c1ccc([C@@H]2c3c(-c4ccc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1 ZINC000008845677 571125355 /nfs/dbraw/zinc/12/53/55/571125355.db2.gz XZURMQURUYJYJW-HXUWFJFHSA-N 0 0 407.426 2.415 50 0 HEAARN Cc1ccc(N2CCn3c2nn(CC(=O)Nc2cc(C)ccc2C)c(=O)c3=O)cc1 ZINC000008849642 571126535 /nfs/dbraw/zinc/12/65/35/571126535.db2.gz KNQQWXJOZBJXCG-UHFFFAOYSA-N 0 0 405.458 2.121 50 0 HEAARN CCc1ccc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccc(C)cc2)cc1 ZINC000008849652 571126601 /nfs/dbraw/zinc/12/66/01/571126601.db2.gz IIAJSRMOVSOMJV-UHFFFAOYSA-N 0 0 405.458 2.066 50 0 HEAARN CC(C)OC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2o1 ZINC000008856309 571128094 /nfs/dbraw/zinc/12/80/94/571128094.db2.gz FUMOFJNRKIYBNN-UHFFFAOYSA-N 0 0 401.408 2.231 50 0 HEAARN CN(C)CCNC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c2ccccc21 ZINC000008865800 571129263 /nfs/dbraw/zinc/12/92/63/571129263.db2.gz UKQAQZTYLORWJU-UHFFFAOYSA-N 0 0 403.479 2.291 50 0 HEAARN COC(=O)C1C(C)=Nc2sc(C(N)=O)c(N)c2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000039327069 571131311 /nfs/dbraw/zinc/13/13/11/571131311.db2.gz BCVOQIRTHOWAJB-CYBMUJFWSA-N 0 0 403.460 2.451 50 0 HEAARN COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccccc3OC)[C@@H]4C2=O)c1 ZINC000008880053 571131398 /nfs/dbraw/zinc/13/13/98/571131398.db2.gz ANIUOEFJHVZHBF-GECPAALWSA-N 0 0 420.465 2.307 50 0 biogenic HEAARN CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1 ZINC000039538405 571132793 /nfs/dbraw/zinc/13/27/93/571132793.db2.gz SMVGYDNSODFROD-GOSISDBHSA-N 0 0 415.515 2.257 50 0 HEAARN Cc1c(C(=O)OCC(=O)NCC(F)(F)F)sc2nc3n(c(=O)c12)CCCCC3 ZINC000039608807 571133670 /nfs/dbraw/zinc/13/36/70/571133670.db2.gz LAZBCLGMDDXJOH-UHFFFAOYSA-N 0 0 417.409 2.328 50 0 HEAARN CCN(CC(=O)NCc1cccs1)C(=O)Cn1cc(C(F)(F)F)ccc1=O ZINC000039983718 571136313 /nfs/dbraw/zinc/13/63/13/571136313.db2.gz VXGXEMBGOQLDCL-UHFFFAOYSA-N 0 0 401.410 2.094 50 0 HEAARN CN(C)C(=O)[C@@H]1CN(C(=O)[C@H]2CCCN2C(=O)c2cccs2)c2ccccc2O1 ZINC000040005310 571137687 /nfs/dbraw/zinc/13/76/87/571137687.db2.gz GXUCMIXGHXICDZ-WBVHZDCISA-N 0 0 413.499 2.235 50 0 HEAARN CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)NCc1nnc2n1CCC2 ZINC000040037528 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COC(=O)c1cnc(Cl)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 ZINC000040118784 571175096 /nfs/dbraw/zinc/17/50/96/571175096.db2.gz WCHRDIKMVBFFSC-UHFFFAOYSA-N 0 0 409.895 2.028 50 0 HEAARN COc1ccc(OC)c2c1CN(C[C@H](O)COc1cccc(C(C)=O)c1)C[C@H]2O ZINC000040120259 571176306 /nfs/dbraw/zinc/17/63/06/571176306.db2.gz VKHDSJUQOZRMLQ-QFBILLFUSA-N 0 0 401.459 2.195 50 0 HEAARN COC(=O)N(C)CC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000040121101 571176926 /nfs/dbraw/zinc/17/69/26/571176926.db2.gz ULDJLCQLOWVCFD-UHFFFAOYSA-N 0 0 408.808 2.491 50 0 HEAARN C[C@@H]1CN(Cc2ccccc2CNC(=O)c2cccnc2-n2cncn2)C[C@H](C)O1 ZINC000040121458 571177513 /nfs/dbraw/zinc/17/75/13/571177513.db2.gz KNTCIARHNNBTRX-CALCHBBNSA-N 0 0 406.490 2.202 50 0 HEAARN O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N[C@H]1CCCCNC1=O ZINC000040127380 571179197 /nfs/dbraw/zinc/17/91/97/571179197.db2.gz NLHLCWYEVQVZEY-JTQLQIEISA-N 0 0 421.832 2.279 50 0 HEAARN CCCCN(C(=O)Cc1ccc(-n2cccn2)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000040129484 571180602 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Cc1ccccc1OCCN(C)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O ZINC000040153174 571200908 /nfs/dbraw/zinc/20/09/08/571200908.db2.gz FLXVAFPEVICAMJ-UHFFFAOYSA-N 0 0 414.483 2.453 50 0 HEAARN O=C(CCNc1ncccn1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 ZINC000040154047 571201278 /nfs/dbraw/zinc/20/12/78/571201278.db2.gz AMVRISGNGBQZSK-UHFFFAOYSA-N 0 0 407.396 2.282 50 0 HEAARN CCS(=O)(=O)Nc1ccc(NC(=O)NC[C@H](O)c2ccccc2OC)cc1OC ZINC000040158657 571205250 /nfs/dbraw/zinc/20/52/50/571205250.db2.gz UNZRFIMLVLOACT-INIZCTEOSA-N 0 0 423.491 2.321 50 0 HEAARN CCc1ccc(C(=O)Cn2c3cccnc3c(=O)n(Cc3cccnc3)c2=O)cc1 ZINC000009001232 571209327 /nfs/dbraw/zinc/20/93/27/571209327.db2.gz KTZSNWIOGOQHMR-UHFFFAOYSA-N 0 0 400.438 2.447 50 0 HEAARN CCc1cccc(NC(=O)Cn2c3cccnc3c(=O)n(Cc3ccncc3)c2=O)c1 ZINC000009001544 571209617 /nfs/dbraw/zinc/20/96/17/571209617.db2.gz RWMZZAYTJNDUBH-UHFFFAOYSA-N 0 0 415.453 2.203 50 0 HEAARN Cc1c(OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc2c3c(c(=O)oc12)CCCC3 ZINC000040266755 571212956 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407.898 2.080 50 0 HEAARN COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)CN1CCCC1=O ZINC000069351743 571222158 /nfs/dbraw/zinc/22/21/58/571222158.db2.gz PEXINZJHNWEANJ-XJKSGUPXSA-N 0 0 407.898 2.080 50 0 HEAARN O=S1(=O)CCN(C[C@H]2CCCO2)c2c(OC[C@H]3CCCO3)nc(F)c(Cl)c21 ZINC000245296653 571223355 /nfs/dbraw/zinc/22/33/55/571223355.db2.gz NEYNPQXLFCBXGL-VXGBXAGGSA-N 0 0 420.890 2.205 50 0 HEAARN COc1cc2nc(CSc3nnnn3-c3cccc(F)c3)[nH]c(=O)c2cc1OC ZINC000009126559 571226703 /nfs/dbraw/zinc/22/67/03/571226703.db2.gz UUHLWVLFEUEXHW-UHFFFAOYSA-N 0 0 414.422 2.347 50 0 HEAARN C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1 ZINC000069440129 571228036 /nfs/dbraw/zinc/22/80/36/571228036.db2.gz WJKBJDICAORBEC-KUHUBIRLSA-N 0 0 423.469 2.362 50 0 HEAARN CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C(C)=O)N4N=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000009168113 571233116 /nfs/dbraw/zinc/23/31/16/571233116.db2.gz QDCIHBJRANKPES-IVAOSVALSA-N 0 0 417.421 2.080 50 0 HEAARN CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000009198497 571236086 /nfs/dbraw/zinc/23/60/86/571236086.db2.gz OSHBPDIIEZTSJQ-XWIAVFTESA-N 0 0 412.442 2.101 50 0 HEAARN Cc1cc2ccccc2n1CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000009221393 571238446 /nfs/dbraw/zinc/23/84/46/571238446.db2.gz MFFHLXHDNRKZJS-JOCHJYFZSA-N 0 0 419.481 2.461 50 0 HEAARN CCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)OC1)[C@@H]2c1ccc(Br)cc1 ZINC000009222801 571238463 /nfs/dbraw/zinc/23/84/63/571238463.db2.gz JWBXVOPRPYNQAT-LBPRGKRZSA-N 0 0 418.247 2.077 50 0 HEAARN CCc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cc(OC)ccc2OC)c1N ZINC000009226932 571239019 /nfs/dbraw/zinc/23/90/19/571239019.db2.gz OCSXEISJVGZEBE-UHFFFAOYSA-N 0 0 424.461 2.331 50 0 HEAARN CN(Cc1ccco1)S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1 ZINC000009274251 571244464 /nfs/dbraw/zinc/24/44/64/571244464.db2.gz JXROKBYCHRHOTR-UHFFFAOYSA-N 0 0 417.468 2.353 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nccs3)C2)cc1 ZINC000009306195 571246626 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CC(=O)c1ccc(N2CCN(C(=O)C[C@H](NC(N)=O)c3ccccc3)CC2)c(F)c1 ZINC000009979390 132244316 /nfs/dbraw/zinc/24/43/16/132244316.db2.gz TUBIZFWJTUTTNG-IBGZPJMESA-N 0 0 412.465 2.477 50 0 HEAARN Cc1cc(C)nc(N2CCN(C(=O)CCC(=O)N3CCc4ccccc4C3)CC2)n1 ZINC000001741539 132247652 /nfs/dbraw/zinc/24/76/52/132247652.db2.gz IDUAUZOLPXVDGC-UHFFFAOYSA-N 0 0 407.518 2.107 50 0 HEAARN COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCCc4ccccc43)C2=O)cc1OC ZINC000002629254 132255946 /nfs/dbraw/zinc/25/59/46/132255946.db2.gz NZJLCEPLQLXCAF-QHCPKHFHSA-N 0 0 423.469 2.450 50 0 HEAARN Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N3CC(=O)Nc4ccccc43)ccc12 ZINC000002641274 132256337 /nfs/dbraw/zinc/25/63/37/132256337.db2.gz NEZIFCKMWCLLPC-UHFFFAOYSA-N 0 0 422.393 2.009 50 0 HEAARN CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)Cc1ccccc1 ZINC000002836676 132258357 /nfs/dbraw/zinc/25/83/57/132258357.db2.gz VDIJIPCOMBMKAZ-UHFFFAOYSA-N 0 0 421.950 2.450 50 0 HEAARN CC(=O)Oc1ccc(N2C(=O)C[C@H](Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000004135589 132272160 /nfs/dbraw/zinc/27/21/60/132272160.db2.gz QRMODADALNBRMY-FQEVSTJZSA-N 0 0 409.442 2.193 50 0 HEAARN O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc3c2N1CCC3 ZINC000004304019 132274468 /nfs/dbraw/zinc/27/44/68/132274468.db2.gz BXFRBWJHHJSHJI-UHFFFAOYSA-N 0 0 415.490 2.172 50 0 HEAARN Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc3sccc3n21 ZINC000006749389 132314724 /nfs/dbraw/zinc/31/47/24/132314724.db2.gz CFLNAIMMWWYTIW-UHFFFAOYSA-N 0 0 407.499 2.368 50 0 HEAARN Cn1c2ccccc2c2cnn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c21 ZINC000006802992 132317641 /nfs/dbraw/zinc/31/76/41/132317641.db2.gz YMRQQTIOGALNHC-UHFFFAOYSA-N 0 0 401.470 2.237 50 0 HEAARN O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC[C@@H]1CCCO1 ZINC000006977423 132321795 /nfs/dbraw/zinc/32/17/95/132321795.db2.gz ZSZQGRMLVSLMOV-ZDUSSCGKSA-N 0 0 406.836 2.171 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000007499601 132324877 /nfs/dbraw/zinc/32/48/77/132324877.db2.gz FQHIOLQYLJMMEF-OAQYLSRUSA-N 0 0 413.543 2.497 50 0 HEAARN Cc1cc(C)nc(SCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)n1 ZINC000007785245 132325841 /nfs/dbraw/zinc/32/58/41/132325841.db2.gz XHHOELILSHGQJY-UHFFFAOYSA-N 0 0 400.504 2.078 50 0 HEAARN Cc1cc(C)n2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc2n1 ZINC000007977186 132326431 /nfs/dbraw/zinc/32/64/31/132326431.db2.gz HLNZITZUIGYYSN-UHFFFAOYSA-N 0 0 400.483 2.321 50 0 HEAARN C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N(C)Cc1ccccc1N1CCOCC1 ZINC000008159845 132328047 /nfs/dbraw/zinc/32/80/47/132328047.db2.gz LKGDHHXTSLSYGI-HNNXBMFYSA-N 0 0 409.490 2.152 50 0 HEAARN CN(CC(=O)N1CCN(c2ccc(O)cc2)CC1)Cc1ccccc1N1CCOCC1 ZINC000008189750 132328494 /nfs/dbraw/zinc/32/84/94/132328494.db2.gz HYQYMLXKOOFMNJ-UHFFFAOYSA-N 0 0 424.545 2.009 50 0 HEAARN CC(=O)c1c(C)[nH]c(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c1C ZINC000008327982 132329571 /nfs/dbraw/zinc/32/95/71/132329571.db2.gz JWGYWJBVRCKEPK-SFHVURJKSA-N 0 0 411.458 2.101 50 0 HEAARN Nc1nc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)nc(Nc2ccccc2)n1 ZINC000008393984 132329901 /nfs/dbraw/zinc/32/99/01/132329901.db2.gz WQUUAPCRDDTVGD-UHFFFAOYSA-N 0 0 417.429 2.424 50 0 HEAARN Cc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cccn21 ZINC000008587874 132330611 /nfs/dbraw/zinc/33/06/11/132330611.db2.gz WWGZBDTYHURSAZ-UHFFFAOYSA-N 0 0 419.407 2.172 50 0 HEAARN O=C(Cc1csc(NC(=O)c2cccs2)n1)N1CCN(c2ncccn2)CC1 ZINC000008707946 132332436 /nfs/dbraw/zinc/33/24/36/132332436.db2.gz OWHBGYMNEOSCKJ-UHFFFAOYSA-N 0 0 414.516 2.138 50 0 HEAARN COc1ccc2[nH]cc(CCNC(=O)[C@H]3CCCN(c4ncnc5nc[nH]c54)C3)c2c1 ZINC000008791972 132333493 /nfs/dbraw/zinc/33/34/93/132333493.db2.gz QBNWVXYLXLVUKC-HNNXBMFYSA-N 0 0 419.489 2.418 50 0 biogenic HEAARN C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O ZINC000008861167 132333812 /nfs/dbraw/zinc/33/38/12/132333812.db2.gz BXHOVGJKUDGWSB-LJQANCHMSA-N 0 0 424.423 2.075 50 0 HEAARN O=C(CN1CCN(c2nc(-c3ccccc3)nc3ccccc32)CC1)N1CCOCC1 ZINC000008941821 132334189 /nfs/dbraw/zinc/33/41/89/132334189.db2.gz YMATUROJNIFEJF-UHFFFAOYSA-N 0 0 417.513 2.278 50 0 HEAARN O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000009060784 132335428 /nfs/dbraw/zinc/33/54/28/132335428.db2.gz ZTNMJMIOTJQROA-UHFFFAOYSA-N 0 0 412.877 2.082 50 0 HEAARN O=C(/C=C/c1nc2ccccc2o1)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000009534042 132340889 /nfs/dbraw/zinc/34/08/89/132340889.db2.gz ZNEMPYIQPNRWKQ-SQUSKLHYSA-N 0 0 419.437 2.494 50 0 HEAARN O=C(CSc1nnc(-c2c[nH]c3ccccc32)o1)N1CCN(c2ncccn2)CC1 ZINC000009579496 132341297 /nfs/dbraw/zinc/34/12/97/132341297.db2.gz DBHQJDOLKWZODO-UHFFFAOYSA-N 0 0 421.486 2.449 50 0 HEAARN Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)NC(N)=O)[C@@H]2c2cccs2)cc1 ZINC000009603180 132341578 /nfs/dbraw/zinc/34/15/78/132341578.db2.gz YHMXNVAQOJRWIT-KBXCAEBGSA-N 0 0 415.471 2.279 50 0 HEAARN CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3n[nH]c4ccccc43)CC2)c(F)c1 ZINC000010950898 132346825 /nfs/dbraw/zinc/34/68/25/132346825.db2.gz PMCJFBYBXNIGSV-UHFFFAOYSA-N 0 0 424.432 2.410 50 0 HEAARN O=C(COC(=O)c1cc(=O)c2ccccc2o1)N1CCN(c2ccc(F)cc2)CC1 ZINC000011482539 132348242 /nfs/dbraw/zinc/34/82/42/132348242.db2.gz WONNTFKNBNSSJH-UHFFFAOYSA-N 0 0 410.401 2.438 50 0 HEAARN Cc1cccc(N2CCN(C(=O)CSc3n[nH]c(=O)n3Cc3ccccc3)CC2)c1 ZINC000011724579 132350193 /nfs/dbraw/zinc/35/01/93/132350193.db2.gz GMYJFRNEMMGCFS-UHFFFAOYSA-N 0 0 423.542 2.369 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ccco4)nn3)CC2)cc1F ZINC000012443524 132360348 /nfs/dbraw/zinc/36/03/48/132360348.db2.gz BPIFOCKSXZPQSL-UHFFFAOYSA-N 0 0 418.450 2.395 50 0 HEAARN C[C@H]1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)N5CCCC5)CC4)c23)C1 ZINC000012813691 132367634 /nfs/dbraw/zinc/36/76/34/132367634.db2.gz CCCSPNOBQACIER-AWEZNQCLSA-N 0 0 421.592 2.279 50 0 HEAARN NC(=O)[C@H]1CN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2O1 ZINC000014181071 132459972 /nfs/dbraw/zinc/45/99/72/132459972.db2.gz UAEWZFNITRUBPZ-OAQYLSRUSA-N 0 0 413.437 2.373 50 0 HEAARN O=C(c1ccc(-n2cnnn2)cc1)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 ZINC000014181047 132459973 /nfs/dbraw/zinc/45/99/73/132459973.db2.gz MVDCFGMOSZAYLR-HXUWFJFHSA-N 0 0 418.457 2.083 50 0 HEAARN Cc1cccc(N2CCN(C(=O)CN3c4ccccc4C(=O)N(C)CC3=O)C[C@H]2C)c1 ZINC000021717711 132472973 /nfs/dbraw/zinc/47/29/73/132472973.db2.gz IXXWQOPRMHIZHJ-GOSISDBHSA-N 0 0 420.513 2.151 50 0 HEAARN COc1ccc(CNC(=O)C2CCN(c3nc4ccccc4n(C)c3=O)CC2)cc1 ZINC000022582998 132474950 /nfs/dbraw/zinc/47/49/50/132474950.db2.gz CEMRWQVHBIGDAB-UHFFFAOYSA-N 0 0 406.486 2.475 50 0 HEAARN O=C(CCN1C(=O)COc2ccccc21)OCc1cc(=O)n2cc(Cl)ccc2n1 ZINC000028141130 132492633 /nfs/dbraw/zinc/49/26/33/132492633.db2.gz CVIIXAKQSHKDFV-UHFFFAOYSA-N 0 0 413.817 2.207 50 0 HEAARN CCn1c(=O)n(C)c(=O)cc1N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 ZINC000033124424 132777174 /nfs/dbraw/zinc/77/71/74/132777174.db2.gz UDQROZQXKYQPNN-UHFFFAOYSA-N 0 0 408.861 2.215 50 0 HEAARN CCn1c(=O)c(N2CCC[C@@H](C(=O)NCc3ccccc3OC)C2)nc2cccnc21 ZINC000033259402 132781271 /nfs/dbraw/zinc/78/12/71/132781271.db2.gz ZHKVBBNHGWLHJW-QGZVFWFLSA-N 0 0 421.501 2.353 50 0 HEAARN COC(=O)c1ccc2c(c1)nc(N1CCOCC1)n(Cc1ccc(OC)cc1)c2=O ZINC000033300642 132785267 /nfs/dbraw/zinc/78/52/67/132785267.db2.gz SIVPXBARCJODLR-UHFFFAOYSA-N 0 0 409.442 2.077 50 0 HEAARN COC(=O)c1ccc2c(c1)nc(N1CCOCC1)n(Cc1cccc(OC)c1)c2=O ZINC000033300640 132785274 /nfs/dbraw/zinc/78/52/74/132785274.db2.gz XIDLYPIBGAMLBZ-UHFFFAOYSA-N 0 0 409.442 2.077 50 0 HEAARN CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1 ZINC000032102664 518445300 /nfs/dbraw/zinc/44/53/00/518445300.db2.gz CXGOEKPETRWKSN-SFHVURJKSA-N 0 0 415.471 2.450 50 0 HEAARN CC(=O)NCCC1CCN(c2nc3nonc3nc2N(C)Cc2ccccc2)CC1 ZINC000011996644 534360888 /nfs/dbraw/zinc/36/08/88/534360888.db2.gz QFQDFMUOMHBBMD-UHFFFAOYSA-N 0 0 409.494 2.392 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCc3cccs3)cc2C[C@H]1C ZINC000020529538 519639335 /nfs/dbraw/zinc/63/93/35/519639335.db2.gz AIBJBPHFKZRQKI-CYBMUJFWSA-N 0 0 421.544 2.030 50 0 HEAARN CC(C)OC(=O)CCCn1c(-c2ccccc2)cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000001430536 519745002 /nfs/dbraw/zinc/74/50/02/519745002.db2.gz OKXYJLFLUQXEMM-UHFFFAOYSA-N 0 0 423.473 2.085 50 0 HEAARN CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000032103107 519819306 /nfs/dbraw/zinc/81/93/06/519819306.db2.gz FYWCGOGWSQPEAB-RISCZKNCSA-N 0 0 422.334 2.443 50 0 HEAARN CCCNC(=O)CSc1nc2ccc(Br)cc2c(=O)n1C[C@H](C)O ZINC000032947240 519881556 /nfs/dbraw/zinc/88/15/56/519881556.db2.gz BSWFRNYSBMUFAC-JTQLQIEISA-N 0 0 414.325 2.158 50 0 HEAARN CCN(C(=O)[C@@H](C)Nc1c(C)nn(-c2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1 ZINC000032900819 520015237 /nfs/dbraw/zinc/01/52/37/520015237.db2.gz ZWOOANNUXGAYDJ-QAPCUYQASA-N 0 0 404.536 2.325 50 0 HEAARN CCCCCNC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1 ZINC000032892081 520222696 /nfs/dbraw/zinc/22/26/96/520222696.db2.gz FJHKGUBQTBLBLC-UHFFFAOYSA-N 0 0 411.568 2.474 50 0 HEAARN CCOC(=O)C1C(CN2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020560264 520510421 /nfs/dbraw/zinc/51/04/21/520510421.db2.gz PWNYMBNXZUOWBN-IBGZPJMESA-N 0 0 415.490 2.005 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cc(C)on3)CC2=O)cc1 ZINC000032781018 520800241 /nfs/dbraw/zinc/80/02/41/520800241.db2.gz JNWBOCAWBJFZBA-AWEZNQCLSA-N 0 0 420.491 2.005 50 0 HEAARN CCOC(=O)N1CCN(S(=O)(=O)c2cc(OCC)c(C)cc2OCC)CC1 ZINC000041096578 520956839 /nfs/dbraw/zinc/95/68/39/520956839.db2.gz QHZJIUFCURRJPV-UHFFFAOYSA-N 0 0 400.497 2.255 50 0 HEAARN CCOc1ccc([C@H]2CCCN2C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cc1 ZINC000032454223 521271926 /nfs/dbraw/zinc/27/19/26/521271926.db2.gz IMEQKXQCJOKEDI-GOSISDBHSA-N 0 0 408.458 2.008 50 0 HEAARN CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)c1C ZINC000032878936 521362551 /nfs/dbraw/zinc/36/25/51/521362551.db2.gz WVAVIBKRXPCDHD-UHFFFAOYSA-N 0 0 407.444 2.251 50 0 HEAARN CCCCn1c(N)c(N(C)C(=O)c2csc(-c3ccsc3)n2)c(=O)[nH]c1=O ZINC000032768195 521364831 /nfs/dbraw/zinc/36/48/31/521364831.db2.gz BFKXWCOMAFZERB-UHFFFAOYSA-N 0 0 405.505 2.381 50 0 HEAARN CCCCn1cc(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cn1 ZINC000020595009 521391493 /nfs/dbraw/zinc/39/14/93/521391493.db2.gz ICEWSXYCLSFEAH-UHFFFAOYSA-N 0 0 401.492 2.494 50 0 HEAARN CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCCc2cccc3ccccc32)C1 ZINC000072436952 521961587 /nfs/dbraw/zinc/96/15/87/521961587.db2.gz NMSYVHUDBBFJGK-IBGZPJMESA-N 0 0 403.548 2.407 50 0 HEAARN COC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)c1 ZINC000032936914 521991472 /nfs/dbraw/zinc/99/14/72/521991472.db2.gz WXKKJLJSVUNAOX-UHFFFAOYSA-N 0 0 412.508 2.459 50 0 HEAARN COc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2c(C)cc(F)cc12 ZINC000072329531 522110449 /nfs/dbraw/zinc/11/04/49/522110449.db2.gz RHEWRWAFOCWHPF-UHFFFAOYSA-N 0 0 417.462 2.311 50 0 HEAARN CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)CC1 ZINC000032958858 522142128 /nfs/dbraw/zinc/14/21/28/522142128.db2.gz LHVXFTUQSWJLTI-KGLIPLIRSA-N 0 0 423.535 2.030 50 0 HEAARN CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C)O3)CC1 ZINC000032958860 522143434 /nfs/dbraw/zinc/14/34/34/522143434.db2.gz LHVXFTUQSWJLTI-ZIAGYGMSSA-N 0 0 423.535 2.030 50 0 HEAARN CC[C@@H](C)NC(=O)CN1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1 ZINC000032809362 522163665 /nfs/dbraw/zinc/16/36/65/522163665.db2.gz ILMOOMVYZOISSZ-CYBMUJFWSA-N 0 0 402.322 2.431 50 0 HEAARN COc1cc(C(C)=O)ccc1OC[C@@H](O)CN(C)C[C@@H]1COc2ccccc2O1 ZINC000032843135 522178086 /nfs/dbraw/zinc/17/80/86/522178086.db2.gz WRNATTFOYCJVFZ-ZWKOTPCHSA-N 0 0 401.459 2.409 50 0 HEAARN COc1cc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3)cc(OC)c1OC ZINC000040313374 522711051 /nfs/dbraw/zinc/71/10/51/522711051.db2.gz RUGOHHASOARUFC-OAQYLSRUSA-N 0 0 411.414 2.492 50 0 biogenic HEAARN CCc1nn2c(nnc3c2ccn(NC(=O)c2cccnc2)c3=O)c1-c1ccccc1 ZINC000040390832 522716333 /nfs/dbraw/zinc/71/63/33/522716333.db2.gz HDXGAUSPQQEOFY-UHFFFAOYSA-N 0 0 411.425 2.448 50 0 HEAARN COc1cc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2N)cc(OC)c1 ZINC000020575004 522734814 /nfs/dbraw/zinc/73/48/14/522734814.db2.gz PWUIMDNKKBTHHT-UHFFFAOYSA-N 0 0 424.461 2.385 50 0 HEAARN CN(CCOc1ccc(F)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O ZINC000025458516 522907202 /nfs/dbraw/zinc/90/72/02/522907202.db2.gz QEOKHQWRUBNAIU-NRFANRHFSA-N 0 0 417.412 2.269 50 0 HEAARN CCn1c(CN2CCOCC2)nnc1SCC(=O)c1cc(C)n(CCOC)c1C ZINC000019851896 523194172 /nfs/dbraw/zinc/19/41/72/523194172.db2.gz CZWXRKRAEMMUFI-UHFFFAOYSA-N 0 0 421.567 2.170 50 0 HEAARN CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)c1 ZINC000032096840 523340066 /nfs/dbraw/zinc/34/00/66/523340066.db2.gz OOHXPHPIZJALIP-SFHVURJKSA-N 0 0 401.488 2.267 50 0 HEAARN CCn1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c(=O)c2ccc(C)nc21 ZINC000032910031 523351297 /nfs/dbraw/zinc/35/12/97/523351297.db2.gz ZPNQUETZBSQZIB-ZDUSSCGKSA-N 0 0 422.441 2.008 50 0 HEAARN CCc1c(C(=O)NCc2cccc(N3CCCC3=O)c2)cnn1-c1ccc(OC)nn1 ZINC000032312550 523696782 /nfs/dbraw/zinc/69/67/82/523696782.db2.gz HWIZOYYNAKZPQU-UHFFFAOYSA-N 0 0 420.473 2.290 50 0 HEAARN CC[C@@]1(C)C(=O)N(CC(=O)NC2CCCCC2)C(=O)N1CC(=O)NC1CCCCC1 ZINC000032815370 523704591 /nfs/dbraw/zinc/70/45/91/523704591.db2.gz XLRSBYVVFIFGCU-QFIPXVFZSA-N 0 0 420.554 2.317 50 0 HEAARN CN(C(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)[C@H]1CCCC[C@@H]1O ZINC000072437763 523791611 /nfs/dbraw/zinc/79/16/11/523791611.db2.gz XBTNSBCPFZFUAZ-OALUTQOASA-N 0 0 412.527 2.129 50 0 HEAARN COc1ccc(C)cc1NC(=O)CNC(=O)CS[C@@H](C)C(=O)Nc1cc(C)on1 ZINC000040056906 523824300 /nfs/dbraw/zinc/82/43/00/523824300.db2.gz AYYSAWBVIIULDK-ZDUSSCGKSA-N 0 0 420.491 2.115 50 0 HEAARN COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C(C)C)CC1 ZINC000020543334 523854295 /nfs/dbraw/zinc/85/42/95/523854295.db2.gz FUSZCGGGOONHCZ-UHFFFAOYSA-N 0 0 424.505 2.450 50 0 HEAARN COC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(OC)cc1 ZINC000041157422 523900387 /nfs/dbraw/zinc/90/03/87/523900387.db2.gz QNAKSWKKKBLIRS-DLBZAZTESA-N 0 0 410.536 2.251 50 0 HEAARN COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCc3ccccc32)cc1F ZINC000041468655 523921696 /nfs/dbraw/zinc/92/16/96/523921696.db2.gz HQYULSAIKJKJGW-UHFFFAOYSA-N 0 0 406.479 2.276 50 0 HEAARN COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1 ZINC000032815206 523937691 /nfs/dbraw/zinc/93/76/91/523937691.db2.gz OYIDBUHVUUHJOZ-MOPGFXCFSA-N 0 0 401.894 2.398 50 0 HEAARN COc1ccc(CCNC(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 ZINC000032776002 523967439 /nfs/dbraw/zinc/96/74/39/523967439.db2.gz KTLRJWAPEVXISC-HNNXBMFYSA-N 0 0 424.453 2.253 50 0 HEAARN CN(C)C(=O)c1ccc(NC(=O)[C@@H]2CS[C@H](Cc3ccc(F)cc3)C(=O)N2)cc1 ZINC000032754613 524024374 /nfs/dbraw/zinc/02/43/74/524024374.db2.gz KJXGOQRGIJZFKJ-ZWKOTPCHSA-N 0 0 415.490 2.309 50 0 HEAARN COc1ccc(CN2CCN(c3ccc(S(=O)(=O)NC(C)C)cn3)CC2)cc1 ZINC000032869650 524033832 /nfs/dbraw/zinc/03/38/32/524033832.db2.gz UWHCJKYYCBWMEJ-UHFFFAOYSA-N 0 0 404.536 2.099 50 0 HEAARN Cc1ccc(C)c(Oc2ccc(CNC(=O)CCc3c(C)[nH]c(=O)[nH]c3=O)cn2)c1 ZINC000032930774 524184243 /nfs/dbraw/zinc/18/42/43/524184243.db2.gz ARVBNKQEHQYLOP-UHFFFAOYSA-N 0 0 408.458 2.425 50 0 HEAARN Cc1cccc(C)c1NC(=O)Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O ZINC000040478200 524284193 /nfs/dbraw/zinc/28/41/93/524284193.db2.gz ZHCQTFAXKMKDAW-UHFFFAOYSA-N 0 0 406.421 2.431 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)Nc3n[nH]c(-c4ccccc4OC)n3)CC2=O)cc1 ZINC000032913568 524447291 /nfs/dbraw/zinc/44/72/91/524447291.db2.gz UHVWPYQWGSEEBY-CYBMUJFWSA-N 0 0 407.430 2.481 50 0 HEAARN Cc1cc(C)n(-c2nnc(SCC(=O)N[C@H](C)c3ccc(F)cc3F)n2N)n1 ZINC000032776496 524500778 /nfs/dbraw/zinc/50/07/78/524500778.db2.gz GWRIMVONBZEIKK-LLVKDONJSA-N 0 0 407.450 2.042 50 0 HEAARN Cc1cc(C)n(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n3[C@H]2CC[C@H](O)CC2)n1 ZINC000244690989 524522395 /nfs/dbraw/zinc/52/23/95/524522395.db2.gz JAOWIYZQTQXUQV-IYARVYRRSA-N 0 0 411.506 2.439 50 0 HEAARN COc1ccccc1N1CCN(C(=O)Cn2nc(-c3ccccc3F)ccc2=O)CC1 ZINC000040286894 524546977 /nfs/dbraw/zinc/54/69/77/524546977.db2.gz IYBPFBDIIVLTDB-UHFFFAOYSA-N 0 0 422.460 2.407 50 0 HEAARN Cc1ccc(F)cc1NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C ZINC000032946573 524858919 /nfs/dbraw/zinc/85/89/19/524858919.db2.gz YKWFJUCRLGHZNB-UHFFFAOYSA-N 0 0 408.480 2.399 50 0 HEAARN Cc1ccc(NC(=O)Cn2cnc3nc(N4CCSCC4)sc3c2=O)cc1F ZINC000045970667 525106259 /nfs/dbraw/zinc/10/62/59/525106259.db2.gz MAWBGTFSDXTHKG-UHFFFAOYSA-N 0 0 419.507 2.492 50 0 HEAARN Cc1cc(NC(=O)C2CCN(C(=O)[C@H]3CCCN(C(=O)N4CCCC4)C3)CC2)no1 ZINC000042473737 525118608 /nfs/dbraw/zinc/11/86/08/525118608.db2.gz HKKMLRJPAXBUSG-KRWDZBQOSA-N 0 0 417.510 2.088 50 0 HEAARN C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)Nc1ccc2oc(=O)ccc2c1 ZINC000032103583 525167819 /nfs/dbraw/zinc/16/78/19/525167819.db2.gz UYNDMXTUPRAYKD-HOCLYGCPSA-N 0 0 419.437 2.289 50 0 HEAARN CS(=O)(=O)Nc1cccc(C(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)c1 ZINC000032332666 525224599 /nfs/dbraw/zinc/22/45/99/525224599.db2.gz XLFGKZUUVYXPSP-MRXNPFEDSA-N 0 0 403.508 2.353 50 0 HEAARN CC(=O)c1ccc(N2CCN(C(=O)CCc3c(C)nc(C)[nH]c3=O)CC2)c(F)c1 ZINC000012592879 534847911 /nfs/dbraw/zinc/84/79/11/534847911.db2.gz PTVQBLBNURDSBQ-UHFFFAOYSA-N 0 0 400.454 2.010 50 0 HEAARN C[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3coc(Br)c3)CC2)C1 ZINC000032779922 525374743 /nfs/dbraw/zinc/37/47/43/525374743.db2.gz ZHHCDOTZSIZGHM-OKILXGFUSA-N 0 0 412.328 2.304 50 0 HEAARN Cc1cc(S(=O)(=O)N(C)C)cc(NCC(=O)NC(=O)Nc2ccccc2)c1C ZINC000032764799 525391891 /nfs/dbraw/zinc/39/18/91/525391891.db2.gz YPUUGGQXXKPMSK-UHFFFAOYSA-N 0 0 404.492 2.314 50 0 HEAARN Cc1cc(S(=O)(=O)N2CCN(CCO)CC2)c(C(C)C)cc1Br ZINC000041097196 525397382 /nfs/dbraw/zinc/39/73/82/525397382.db2.gz GWZOWVDNUNOUNT-UHFFFAOYSA-N 0 0 405.358 2.180 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)CC(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1C ZINC000043483101 525497550 /nfs/dbraw/zinc/49/75/50/525497550.db2.gz DQWNLLGYTNASAT-UHFFFAOYSA-N 0 0 402.472 2.414 50 0 HEAARN Cc1ccn(-c2cc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)ncn2)n1 ZINC000077137433 525555350 /nfs/dbraw/zinc/55/53/50/525555350.db2.gz NGKFNURWHGYVEF-UHFFFAOYSA-N 0 0 416.441 2.040 50 0 HEAARN Cc1ccc([C@@H](CN2CCOCC2)NC(=O)C2CCN(C(=O)NC3CC3)CC2)cc1 ZINC000032913669 525756447 /nfs/dbraw/zinc/75/64/47/525756447.db2.gz VOLFTDZZFGATCN-OAQYLSRUSA-N 0 0 414.550 2.069 50 0 HEAARN Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cccc1C(N)=O ZINC000072442231 525831396 /nfs/dbraw/zinc/83/13/96/525831396.db2.gz CKVVAYMQQNKVFN-UHFFFAOYSA-N 0 0 415.515 2.274 50 0 HEAARN COc1cccc(CNC(=O)CCn2nc(-c3ccc4c(c3)OCO4)ccc2=O)c1 ZINC000041253838 525967269 /nfs/dbraw/zinc/96/72/69/525967269.db2.gz WQDRWKYOAGEHHL-UHFFFAOYSA-N 0 0 407.426 2.354 50 0 HEAARN Cc1cc(Br)ccc1SCC(=O)NC1CCN(S(C)(=O)=O)CC1 ZINC000032770980 526175291 /nfs/dbraw/zinc/17/52/91/526175291.db2.gz ZBLYPJXXHVSLMV-UHFFFAOYSA-N 0 0 421.382 2.390 50 0 HEAARN C[C@H]1CCCC[C@@H]1NC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 ZINC000032862561 526257432 /nfs/dbraw/zinc/25/74/32/526257432.db2.gz VBUXSLRXILEDNX-LPHOPBHVSA-N 0 0 409.552 2.227 50 0 HEAARN O=C(C1=NN(c2ccccc2)C(=O)CC1)N1CCN(CCOc2ccccc2)CC1 ZINC000032497380 526279729 /nfs/dbraw/zinc/27/97/29/526279729.db2.gz LHSZOJCCLAQIIC-UHFFFAOYSA-N 0 0 406.486 2.393 50 0 HEAARN Cc1nnc(SCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c(C(N)=O)c1C ZINC000032831833 526379415 /nfs/dbraw/zinc/37/94/15/526379415.db2.gz CTEBCQQPTAUBKB-UHFFFAOYSA-N 0 0 417.535 2.079 50 0 HEAARN O=C(CCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCc2ccccc2C1 ZINC000032093572 526502893 /nfs/dbraw/zinc/50/28/93/526502893.db2.gz LKRLBMIQCUIJNF-SFHVURJKSA-N 0 0 409.461 2.270 50 0 HEAARN O=C(CCNC(=O)c1ccco1)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000032676172 526506960 /nfs/dbraw/zinc/50/69/60/526506960.db2.gz NYIDYTYJHDARPP-UHFFFAOYSA-N 0 0 405.882 2.276 50 0 HEAARN O=C(CCc1ccc2c(c1)OCCO2)NCc1ccc(C(=O)N2CCOCC2)cc1 ZINC000032901199 526598779 /nfs/dbraw/zinc/59/87/79/526598779.db2.gz QJSRYDGUGFEKHN-UHFFFAOYSA-N 0 0 410.470 2.179 50 0 HEAARN O=C(c1cc(Br)ccc1-n1cnnn1)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000072405152 526599760 /nfs/dbraw/zinc/59/97/60/526599760.db2.gz QHKLLTWFLFIIHP-SJCJKPOMSA-N 0 0 406.284 2.192 50 0 HEAARN Cc1oc2ncnc(N3CCC[C@@H](C(=O)N4CCC5(CC4)OCCO5)C3)c2c1C ZINC000032960005 526794245 /nfs/dbraw/zinc/79/42/45/526794245.db2.gz UQCRJWVNPSRZOV-MRXNPFEDSA-N 0 0 400.479 2.422 50 0 HEAARN O=C(c1cscn1)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020351141 526910511 /nfs/dbraw/zinc/91/05/11/526910511.db2.gz BKSJGYRNGJCXFF-KRWDZBQOSA-N 0 0 414.531 2.294 50 0 HEAARN O=C(COc1coc(CN2CCC(=O)CC2)cc1=O)Nc1cc(F)c(F)c(F)c1 ZINC000044920229 527002946 /nfs/dbraw/zinc/00/29/46/527002946.db2.gz RGTRZCXWYWCHEZ-UHFFFAOYSA-N 0 0 410.348 2.240 50 0 HEAARN O=C(CSc1ccccn1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O ZINC000042142266 527044519 /nfs/dbraw/zinc/04/45/19/527044519.db2.gz NCIBVWOVCKVYOC-GXDHUFHOSA-N 0 0 400.485 2.421 50 0 HEAARN Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000019799588 527055647 /nfs/dbraw/zinc/05/56/47/527055647.db2.gz VMWFGUWNGANPLQ-UHFFFAOYSA-N 0 0 415.441 2.397 50 0 HEAARN Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCc1cc2c(c(Cl)c1)OCO2 ZINC000032850459 527066879 /nfs/dbraw/zinc/06/68/79/527066879.db2.gz CBKDRWAOEOELRU-SNVBAGLBSA-N 0 0 415.924 2.467 50 0 HEAARN Cn1c2ccc(/C=C3\SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc2n(C)c1=O ZINC000020289933 527097204 /nfs/dbraw/zinc/09/72/04/527097204.db2.gz GZSAXLISTCQOLL-ZROIWOOFSA-N 0 0 403.460 2.255 50 0 HEAARN Cn1cc(C(=O)NCCNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)c2ccccc21 ZINC000032087661 527164192 /nfs/dbraw/zinc/16/41/92/527164192.db2.gz BMZIFGSHFQOHBU-INIZCTEOSA-N 0 0 404.470 2.077 50 0 HEAARN O=S(=O)(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)c1cccnc1 ZINC000042381711 527219115 /nfs/dbraw/zinc/21/91/15/527219115.db2.gz HYMXNQGUTFRKIC-CQSZACIVSA-N 0 0 415.562 2.055 50 0 HEAARN O=S(=O)(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(F)cc1F ZINC000023977806 527222464 /nfs/dbraw/zinc/22/24/64/527222464.db2.gz UEEUODMOPSTXMT-KRWDZBQOSA-N 0 0 400.422 2.456 50 0 HEAARN O=S(=O)(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1cc(F)ccc1F ZINC000023977797 527227018 /nfs/dbraw/zinc/22/70/18/527227018.db2.gz WNFFWAJSQYNZFB-QGZVFWFLSA-N 0 0 400.422 2.456 50 0 HEAARN O=S(=O)(c1cccc(F)c1)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 ZINC000023817434 527284582 /nfs/dbraw/zinc/28/45/82/527284582.db2.gz KSKYKAPMHHCHRB-UHFFFAOYSA-N 0 0 402.451 2.382 50 0 HEAARN O=C(Nc1cccc(C(=O)NCc2ccc(F)cc2)c1)N[C@H]1CCS(=O)(=O)C1 ZINC000032090446 527328335 /nfs/dbraw/zinc/32/83/35/527328335.db2.gz GOHNBHTZCGRBPM-KRWDZBQOSA-N 0 0 405.451 2.064 50 0 HEAARN O=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)Nc1cc(F)ccc1F ZINC000040478216 527400214 /nfs/dbraw/zinc/40/02/14/527400214.db2.gz GCZZSPXVFFQXBA-UHFFFAOYSA-N 0 0 414.347 2.092 50 0 HEAARN O=C(NC1CC1)c1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)c1 ZINC000032421969 527495597 /nfs/dbraw/zinc/49/55/97/527495597.db2.gz QFMPNOPWBGPEMI-IBGZPJMESA-N 0 0 413.499 2.371 50 0 HEAARN O=C(Nn1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O)c1cccnc1 ZINC000040391567 527543252 /nfs/dbraw/zinc/54/32/52/527543252.db2.gz FPCKBOQHJUNXHT-UHFFFAOYSA-N 0 0 401.361 2.024 50 0 HEAARN OCC[C@H]1CN(Cc2cnc(N3CCOCC3)s2)CCN1Cc1ccsc1 ZINC000020536882 527573528 /nfs/dbraw/zinc/57/35/28/527573528.db2.gz HUEGXYNPQDDMDI-KRWDZBQOSA-N 0 0 408.593 2.110 50 0 HEAARN CCCn1c2ccccc2n(CCC(=O)NCc2ccc(N3CCOCC3)nc2)c1=O ZINC000010719850 535594303 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HEAARN O=C1C[C@@H](N2CCN(c3ccccn3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000095483548 559081386 /nfs/dbraw/zinc/08/13/86/559081386.db2.gz ZJQNOUHYLDOJDQ-MRXNPFEDSA-N 0 0 415.291 2.298 50 0 HEAARN CCc1nc(CNC(=O)Cc2c(C)n(C[C@@H]3CCCO3)c3c2C(=O)CCC3)no1 ZINC000095502832 559082595 /nfs/dbraw/zinc/08/25/95/559082595.db2.gz MOBPAHDJXFTHJT-AWEZNQCLSA-N 0 0 400.479 2.299 50 0 HEAARN O=S(=O)(CCSc1ccc(S(=O)(=O)N2CCCC2)cn1)c1ccccc1 ZINC000011540775 559088238 /nfs/dbraw/zinc/08/82/38/559088238.db2.gz HLPBKPJXGVKZHM-UHFFFAOYSA-N 0 0 412.558 2.432 50 0 HEAARN COc1ccc(-c2nnc(Cn3nnn(-c4ccccc4Cl)c3=O)o2)cc1OC ZINC000096136949 559095582 /nfs/dbraw/zinc/09/55/82/559095582.db2.gz JLXDZVAYBVHZFT-UHFFFAOYSA-N 0 0 414.809 2.198 50 0 HEAARN CNC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1 ZINC000011556879 559101996 /nfs/dbraw/zinc/10/19/96/559101996.db2.gz SPWLGEDQLBJWHU-UHFFFAOYSA-N 0 0 406.368 2.301 50 0 HEAARN CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCCc1ccccc1)c(=O)n2C ZINC000011613315 559113918 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408.433 2.438 50 0 HEAARN O=C1C[C@H](N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000100314004 559134030 /nfs/dbraw/zinc/13/40/30/559134030.db2.gz RQVUQCKIAQCXJE-HNNXBMFYSA-N 0 0 406.273 2.238 50 0 HEAARN COc1ccc(NC(=O)Cn2ncn3nc(-c4ccccc4)cc3c2=O)cc1OC ZINC000011666369 559148730 /nfs/dbraw/zinc/14/87/30/559148730.db2.gz WVCYDJYSZHOHIW-UHFFFAOYSA-N 0 0 405.414 2.214 50 0 HEAARN COc1ccc(CNC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1 ZINC000011666388 559149021 /nfs/dbraw/zinc/14/90/21/559149021.db2.gz NAJZAZAXNZGYJR-UHFFFAOYSA-N 0 0 407.405 2.022 50 0 HEAARN CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)CC1 ZINC000100164592 559167713 /nfs/dbraw/zinc/16/77/13/559167713.db2.gz MZDCJAPBIUAZNA-ROUUACIJSA-N 0 0 413.474 2.281 50 0 HEAARN CC[C@@H](C)C(=O)N1CCN(c2nc3nccc(-c4ccc5c(c4)OCO5)n3n2)CC1 ZINC000023331699 559170464 /nfs/dbraw/zinc/17/04/64/559170464.db2.gz QJTWABAGXSIHID-CQSZACIVSA-N 0 0 408.462 2.215 50 0 HEAARN NC(=O)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccco1 ZINC000023347931 559173003 /nfs/dbraw/zinc/17/30/03/559173003.db2.gz AFCROWUMCHTVMP-UHFFFAOYSA-N 0 0 405.867 2.085 50 0 HEAARN Cc1ccc(OS(=O)(=O)c2cccc(S(N)(=O)=O)c2)c(Br)c1 ZINC000023397381 559173765 /nfs/dbraw/zinc/17/37/65/559173765.db2.gz GMNYUEMIGWQMSN-UHFFFAOYSA-N 0 0 406.279 2.173 50 0 HEAARN Cc1ccccc1OCCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2oc1=O ZINC000011689677 559177764 /nfs/dbraw/zinc/17/77/64/559177764.db2.gz DTYCWKFCAIDPBG-UHFFFAOYSA-N 0 0 418.471 2.003 50 0 HEAARN CCn1c2nnc(-c3ccc(COc4ccccc4)cc3)n2c2c1c(=O)[nH]c(=O)n2C ZINC000023834252 559181244 /nfs/dbraw/zinc/18/12/44/559181244.db2.gz GDEICXFTHNHCPM-UHFFFAOYSA-N 0 0 416.441 2.337 50 0 HEAARN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1nc2ccsc2c(=O)[nH]1 ZINC000024114630 559190487 /nfs/dbraw/zinc/19/04/87/559190487.db2.gz PECCRDPORLXBMA-LBPRGKRZSA-N 0 0 411.487 2.180 50 0 HEAARN COc1ccc(NC(=O)Cn2c(=O)c(C)c(C)nc2-n2nc(C)cc2C)cc1OC ZINC000004853428 559191833 /nfs/dbraw/zinc/19/18/33/559191833.db2.gz BQFRVICCWFRPGB-UHFFFAOYSA-N 0 0 411.462 2.319 50 0 HEAARN C[C@H]1c2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc3c2N(CCC3)C1=O ZINC000004850665 559191884 /nfs/dbraw/zinc/19/18/84/559191884.db2.gz LTOLSODFOVQGRR-LBPRGKRZSA-N 0 0 400.456 2.290 50 0 HEAARN CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccccc1 ZINC000004853510 559191891 /nfs/dbraw/zinc/19/18/91/559191891.db2.gz DQVPSVYWWXMZBM-UHFFFAOYSA-N 0 0 414.439 2.485 50 0 HEAARN CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1 ZINC000004854839 559192398 /nfs/dbraw/zinc/19/23/98/559192398.db2.gz BFXVQFXOSLYXFD-UHFFFAOYSA-N 0 0 411.487 2.072 50 0 HEAARN CN(C(=O)COC(=O)c1sc2ccccc2c1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000004870883 559194304 /nfs/dbraw/zinc/19/43/04/559194304.db2.gz JFNSQAWESPLXLH-JTQLQIEISA-N 0 0 401.893 2.357 50 0 HEAARN Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3cc(Cl)ccc32)n[nH]1 ZINC000004873228 559194796 /nfs/dbraw/zinc/19/47/96/559194796.db2.gz XEDAIQSPNVQJMW-UHFFFAOYSA-N 0 0 413.821 2.128 50 0 HEAARN CC(=O)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2cccc(Cl)c2C)n(C)c1=O ZINC000004912188 559203779 /nfs/dbraw/zinc/20/37/79/559203779.db2.gz UWUSXYXBEUGSDZ-UHFFFAOYSA-N 0 0 413.865 2.306 50 0 HEAARN CCn1c(C)c(C)n2c1nc1c2c(=O)n(CC(=O)c2ccc(Cl)cc2)c(=O)n1C ZINC000004912578 559203973 /nfs/dbraw/zinc/20/39/73/559203973.db2.gz SSQGZSDWGKYQOC-UHFFFAOYSA-N 0 0 413.865 2.322 50 0 HEAARN CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCCCCC1 ZINC000004936317 559210874 /nfs/dbraw/zinc/21/08/74/559210874.db2.gz OCYPHPADQHLZTF-SFHVURJKSA-N 0 0 423.535 2.273 50 0 HEAARN CS(=O)(=O)N(CC(=O)NCCCn1ccnc1)Cc1ccc(Cl)c(Cl)c1 ZINC000004937804 559211190 /nfs/dbraw/zinc/21/11/90/559211190.db2.gz QTLAFUIEYHIPSK-UHFFFAOYSA-N 0 0 419.334 2.158 50 0 HEAARN CC(C)(NC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](O)C2)c1)c1ccccc1 ZINC000408525341 559215540 /nfs/dbraw/zinc/21/55/40/559215540.db2.gz XJMUCVTXKSKHJA-SFHVURJKSA-N 0 0 402.516 2.497 50 0 HEAARN CCOC(=O)N1CCC(NC(=O)Cn2ncc3c2c2cc(C)ccc2oc3=O)CC1 ZINC000004961799 559217914 /nfs/dbraw/zinc/21/79/14/559217914.db2.gz PODULSPTMUTGLZ-UHFFFAOYSA-N 0 0 412.446 2.188 50 0 HEAARN CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3ccccc3n2)c1 ZINC000004965627 559218753 /nfs/dbraw/zinc/21/87/53/559218753.db2.gz CEMZXUQEACIMAP-UHFFFAOYSA-N 0 0 413.455 2.281 50 0 HEAARN CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1 ZINC000004971488 559220497 /nfs/dbraw/zinc/22/04/97/559220497.db2.gz GRUVNNBFTLGBFB-UHFFFAOYSA-N 0 0 420.531 2.340 50 0 HEAARN CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000004979784 559222810 /nfs/dbraw/zinc/22/28/10/559222810.db2.gz OGUDYYBJTCZBKW-FQEVSTJZSA-N 0 0 410.426 2.198 50 0 HEAARN Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1 ZINC000005001277 559226633 /nfs/dbraw/zinc/22/66/33/559226633.db2.gz IPJYBWTZDPSORY-UHFFFAOYSA-N 0 0 404.536 2.040 50 0 HEAARN CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc32)c1 ZINC000005012932 559228186 /nfs/dbraw/zinc/22/81/86/559228186.db2.gz URKCNFOROHPDRQ-UHFFFAOYSA-N 0 0 404.473 2.153 50 0 HEAARN CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1cc(C)on1 ZINC000005018129 559228711 /nfs/dbraw/zinc/22/87/11/559228711.db2.gz OFWZGTSOYOKROT-HNNXBMFYSA-N 0 0 405.476 2.325 50 0 HEAARN COC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000005018289 559228843 /nfs/dbraw/zinc/22/88/43/559228843.db2.gz ANMSRIKARCVMKF-LLVKDONJSA-N 0 0 411.896 2.347 50 0 HEAARN COc1ccc(CNC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3C)c2N)cc1 ZINC000005043086 559236201 /nfs/dbraw/zinc/23/62/01/559236201.db2.gz GDXVYAVBUXKCER-UHFFFAOYSA-N 0 0 408.462 2.054 50 0 HEAARN Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1C ZINC000005068467 559240468 /nfs/dbraw/zinc/24/04/68/559240468.db2.gz VGGVUAVXVLSPCJ-UHFFFAOYSA-N 0 0 401.488 2.447 50 0 HEAARN Cc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 ZINC000005087204 559243088 /nfs/dbraw/zinc/24/30/88/559243088.db2.gz GGLMPQZKQSYONS-UHFFFAOYSA-N 0 0 419.481 2.308 50 0 HEAARN O=C(N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccccc2)CC1 ZINC000005087929 559243111 /nfs/dbraw/zinc/24/31/11/559243111.db2.gz ZEQHGPXJZBGDPQ-QGZVFWFLSA-N 0 0 422.485 2.095 50 0 HEAARN CCc1nn(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc3sccc3n21 ZINC000005108845 559246528 /nfs/dbraw/zinc/24/65/28/559246528.db2.gz IVQIYDKNSDJHRG-UHFFFAOYSA-N 0 0 410.455 2.318 50 0 HEAARN Cn1c2nc(NC[C@H]3CCCO3)n(Cc3cccc4ccccc43)c2c(=O)n(C)c1=O ZINC000005126041 559248369 /nfs/dbraw/zinc/24/83/69/559248369.db2.gz NFUCGXADAYSGFV-QGZVFWFLSA-N 0 0 419.485 2.226 50 0 biogenic HEAARN Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)NCCCc4ccccc4)C3)sc2n1 ZINC000005149048 559253201 /nfs/dbraw/zinc/25/32/01/559253201.db2.gz KCUNEYLNVNMUQL-KRWDZBQOSA-N 0 0 411.531 2.425 50 0 HEAARN COc1ccc(CNC(=O)[C@H]2CCCN(c3nn4c(nc(C)cc4=O)s3)C2)cc1 ZINC000005149040 559253218 /nfs/dbraw/zinc/25/32/18/559253218.db2.gz MCASDKQSEHFTDY-HNNXBMFYSA-N 0 0 413.503 2.001 50 0 HEAARN O=C(NCCCn1nc(-c2cccnc2)ccc1=O)c1cc2ccccc2oc1=O ZINC000011745626 559256768 /nfs/dbraw/zinc/25/67/68/559256768.db2.gz PNPKGQHWGQGUSM-UHFFFAOYSA-N 0 0 402.410 2.232 50 0 HEAARN O=C(NCc1ccccc1)[C@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H]1C1(O)CCCC1 ZINC000100710406 559259305 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COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2c(C)nn(C(C)C)c2C)CC1 ZINC000096323397 560848974 /nfs/dbraw/zinc/84/89/74/560848974.db2.gz JHLTXTWESSPAJR-UHFFFAOYSA-N 0 0 420.535 2.236 50 0 HEAARN COc1cc(NC(=O)Cn2ncn3nc(-c4cccs4)cc3c2=O)cc(OC)c1 ZINC000051316853 560856943 /nfs/dbraw/zinc/85/69/43/560856943.db2.gz TVTLAJGGZDIDJC-UHFFFAOYSA-N 0 0 411.443 2.275 50 0 HEAARN CCOC(=O)NC(=S)Nc1cc2nc[nH]c2cc1NC(=S)NC(=O)OCC ZINC000019912354 560872516 /nfs/dbraw/zinc/87/25/16/560872516.db2.gz RGGVOUPAZXEYMM-UHFFFAOYSA-N 0 0 410.481 2.449 50 0 HEAARN CN1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 ZINC000019589706 560874405 /nfs/dbraw/zinc/87/44/05/560874405.db2.gz UZLXZAJPZSQMKB-UHFFFAOYSA-N 0 0 420.362 2.168 50 0 HEAARN COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 ZINC000105661796 560876921 /nfs/dbraw/zinc/87/69/21/560876921.db2.gz DZOOMBZZZOKXKM-COXVUDFISA-N 0 0 410.492 2.148 50 0 HEAARN O=C(Nc1ccc(F)cc1F)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000012029934 560887572 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COc1ccc(NC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)c(OC)c1 ZINC000012229717 560896121 /nfs/dbraw/zinc/89/61/21/560896121.db2.gz ZNAQBKYOARSGBX-CYBMUJFWSA-N 0 0 405.476 2.390 50 0 HEAARN C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)N(C)Cc1ccccc1 ZINC000108879531 568419806 /nfs/dbraw/zinc/41/98/06/568419806.db2.gz SLXSVKLIWPQNCL-LAQRGFTBSA-N 0 0 400.475 2.140 50 0 HEAARN O=C(CSc1nc2c(nc[nH]c2=O)n1C[C@@H]1CCCO1)Nc1cc(F)ccc1F ZINC000046031483 568424484 /nfs/dbraw/zinc/42/44/84/568424484.db2.gz RXTPHUKVYZHOPP-NSHDSACASA-N 0 0 421.429 2.308 50 0 HEAARN CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1C ZINC000046045835 568425268 /nfs/dbraw/zinc/42/52/68/568425268.db2.gz DOCOLFXPIBWSOX-UHFFFAOYSA-N 0 0 401.463 2.318 50 0 HEAARN COc1ccc(C(=O)N(CCS(=O)(=O)N2CCNCC2)C2CCCCCC2)cc1 ZINC000046140787 568430161 /nfs/dbraw/zinc/43/01/61/568430161.db2.gz UAFYIWKQKJPVTA-UHFFFAOYSA-N 0 0 423.579 2.095 50 0 HEAARN Cc1ccc(S(=O)(=O)NC2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1 ZINC000046145136 568430361 /nfs/dbraw/zinc/43/03/61/568430361.db2.gz LDOIDPAJJHKBCK-UHFFFAOYSA-N 0 0 406.479 2.482 50 0 HEAARN CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(Cn2cccnc2=O)c1 ZINC000047732634 568431083 /nfs/dbraw/zinc/43/10/83/568431083.db2.gz PEGKVTSYHFBQIP-UHFFFAOYSA-N 0 0 416.441 2.192 50 0 HEAARN COc1cc(I)c(Cl)cc1C(=O)N[C@@H](C)C(=O)N(C)C ZINC000048220774 568432456 /nfs/dbraw/zinc/43/24/56/568432456.db2.gz HKTQNDCLNODHKA-ZETCQYMHSA-N 0 0 410.639 2.160 50 0 HEAARN C[C@H](NC(=O)c1ccoc1)C(=O)NCc1ccnc(OCc2ccc3c(c2)OCO3)c1 ZINC000048235021 568432674 /nfs/dbraw/zinc/43/26/74/568432674.db2.gz SNKSEIKPASSNSH-AWEZNQCLSA-N 0 0 423.425 2.417 50 0 HEAARN COc1cc(C(=O)N(C)CC(=O)N2CCC(O)CC2)ccc1OCc1ccccc1 ZINC000048262239 568433702 /nfs/dbraw/zinc/43/37/02/568433702.db2.gz VCJCZJWTCIBTRB-UHFFFAOYSA-N 0 0 412.486 2.330 50 0 HEAARN O=C(NCCCS(=O)(=O)Cc1ccccc1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 ZINC000048262738 568433703 /nfs/dbraw/zinc/43/37/03/568433703.db2.gz DRLZCPAROZGEMM-LJQANCHMSA-N 0 0 421.563 2.036 50 0 HEAARN COC(=O)[C@H](c1ccccc1Cl)N1CCN(c2cncc(-n3cccn3)n2)CC1 ZINC000048251723 568434329 /nfs/dbraw/zinc/43/43/29/568434329.db2.gz PTBJUMIBWOSQKI-IBGZPJMESA-N 0 0 412.881 2.352 50 0 HEAARN CS(=O)(=O)NC[C@@H]1CCCN(C(=O)Cc2csc(Cc3ccccc3)n2)C1 ZINC000048276886 568435564 /nfs/dbraw/zinc/43/55/64/568435564.db2.gz WQTUWSYVDQJKAD-INIZCTEOSA-N 0 0 407.561 2.064 50 0 HEAARN Cn1ccnc1COc1ccc(C(=O)NCc2ccnc(N3CCOCC3)c2)cc1 ZINC000048279699 568435916 /nfs/dbraw/zinc/43/59/16/568435916.db2.gz YLAVSOPLDKLVPY-UHFFFAOYSA-N 0 0 407.474 2.161 50 0 HEAARN CCOC(=O)c1ccn(-c2cccc(NC(=O)N3CCN(C(=O)OCC)CC3)c2)n1 ZINC000048317689 568438119 /nfs/dbraw/zinc/43/81/19/568438119.db2.gz UUWJSIPRBZTBPC-UHFFFAOYSA-N 0 0 415.450 2.355 50 0 HEAARN O=C(Cc1csc(NC(=O)c2ccccc2F)n1)NCCc1nnc2ccccn21 ZINC000048325191 568438540 /nfs/dbraw/zinc/43/85/40/568438540.db2.gz GPXDWFBDIWJVIA-UHFFFAOYSA-N 0 0 424.461 2.479 50 0 HEAARN COc1ccc(C(=O)NCCNC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1 ZINC000048332653 568439309 /nfs/dbraw/zinc/43/93/09/568439309.db2.gz WEEIPJSETLHQBJ-UHFFFAOYSA-N 0 0 421.461 2.235 50 0 HEAARN C[C@@H](Sc1nc2cc(Cl)ccc2n1C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000048354948 568441364 /nfs/dbraw/zinc/44/13/64/568441364.db2.gz DCXQCWSIJIUUFL-PWSUYJOCSA-N 0 0 401.941 2.353 50 0 HEAARN COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)NCc2cccc(Cn3cncn3)c2)cc1 ZINC000048367569 568441978 /nfs/dbraw/zinc/44/19/78/568441978.db2.gz VMZLWZAUJCPKAF-VGMNTSGFSA-N 0 0 419.485 2.169 50 0 HEAARN CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)c4ccccn4)CC3)nc21 ZINC000049026031 568445548 /nfs/dbraw/zinc/44/55/48/568445548.db2.gz CTBGZEBSENOPSH-UHFFFAOYSA-N 0 0 402.501 2.057 50 0 HEAARN COc1ccc(NC(=O)Cn2c3csnc3c(=O)n(C3CC3)c2=O)cc1Cl ZINC000049403962 568448487 /nfs/dbraw/zinc/44/84/87/568448487.db2.gz QUQTZCQIWUBDBJ-UHFFFAOYSA-N 0 0 406.851 2.255 50 0 HEAARN Cc1ccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)cc1 ZINC000049407969 568449259 /nfs/dbraw/zinc/44/92/59/568449259.db2.gz PFZRIPJOLJFSHH-UHFFFAOYSA-N 0 0 400.504 2.273 50 0 HEAARN CC(C)(C)n1nc(C2CC2)cc1C(=O)NCCNS(=O)(=O)Cc1ccccc1 ZINC000049734465 568453303 /nfs/dbraw/zinc/45/33/03/568453303.db2.gz MFBSLHZLJLMBRT-UHFFFAOYSA-N 0 0 404.536 2.365 50 0 HEAARN CCOc1ccc(N2CCn3c2nnc(C(=O)NCc2ccc(F)cc2)c3=O)cc1 ZINC000012234113 568454697 /nfs/dbraw/zinc/45/46/97/568454697.db2.gz QIKAFZYDFUFUMI-UHFFFAOYSA-N 0 0 409.421 2.258 50 0 HEAARN CCOc1ccc(N2CCn3c2nnc(C(=O)NCc2ccccc2OC)c3=O)cc1 ZINC000012234120 568454723 /nfs/dbraw/zinc/45/47/23/568454723.db2.gz YAVUBRQUAHFPRW-UHFFFAOYSA-N 0 0 421.457 2.127 50 0 HEAARN Cc1cc(C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)c(C)n1Cc1ccco1 ZINC000006882398 568463218 /nfs/dbraw/zinc/46/32/18/568463218.db2.gz ZEZQOGZFZKRBJQ-UHFFFAOYSA-N 0 0 417.487 2.041 50 0 HEAARN COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccncc3)cc2)cc1 ZINC000012323151 568471232 /nfs/dbraw/zinc/47/12/32/568471232.db2.gz KFCCVDHZGAOQKJ-UHFFFAOYSA-N 0 0 411.483 2.499 50 0 HEAARN O=C(C[C@H]1C(=O)NCCN1Cc1ccoc1)N1CCOc2ccc(Cl)cc2C1 ZINC000014953358 568471595 /nfs/dbraw/zinc/47/15/95/568471595.db2.gz SRGXBWOMSCUAAB-KRWDZBQOSA-N 0 0 403.866 2.045 50 0 HEAARN COc1cc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)ccc1C ZINC000007437609 568479684 /nfs/dbraw/zinc/47/96/84/568479684.db2.gz KPHXUXQCFBZCND-KRWDZBQOSA-N 0 0 405.520 2.449 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)C1 ZINC000022358732 568484989 /nfs/dbraw/zinc/48/49/89/568484989.db2.gz PZXFJQYLNDMXEU-OAHLLOKOSA-N 0 0 422.551 2.082 50 0 HEAARN O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCn1nnc2ccccc2c1=O ZINC000008137144 568491545 /nfs/dbraw/zinc/49/15/45/568491545.db2.gz VGRCOQJDWDPJRB-UHFFFAOYSA-N 0 0 407.213 2.029 50 0 HEAARN CC(C)Oc1ccc(C(=O)NCc2c3c(c(O)c4c2CCN(C)C4=O)OCO3)cc1 ZINC000604404892 568492471 /nfs/dbraw/zinc/49/24/71/568492471.db2.gz INDHKJPGDSFGER-UHFFFAOYSA-N 0 0 412.442 2.466 50 0 HEAARN O=S(=O)(c1ccc(Br)cc1)N1CC[C@@H](Oc2ncc(F)cn2)C1 ZINC000390829388 568493578 /nfs/dbraw/zinc/49/35/78/568493578.db2.gz YHBOWWUJEGIENS-GFCCVEGCSA-N 0 0 402.245 2.220 50 0 HEAARN CCOc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000000812715 568493688 /nfs/dbraw/zinc/49/36/88/568493688.db2.gz XNHKZIXWDCFTPA-UHFFFAOYSA-N 0 0 421.862 2.168 50 0 HEAARN CCN(C(=O)C1CCN(c2cc(=O)n(C)c(=O)n2C)CC1)c1cccc(Cl)c1 ZINC000033124297 568511222 /nfs/dbraw/zinc/51/12/22/568511222.db2.gz PTBHVKPOHBDERH-UHFFFAOYSA-N 0 0 404.898 2.007 50 0 HEAARN Cc1c(N2CCC(C(=O)N3CCCCCC3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1 ZINC000033258739 568512848 /nfs/dbraw/zinc/51/28/48/568512848.db2.gz TTYBSEFOGMQUBD-UHFFFAOYSA-N 0 0 424.545 2.464 50 0 HEAARN COc1ccc2cnn(CC(=O)N[C@H](C)c3nc4ccccc4n3C)c(=O)c2c1OC ZINC000223226098 568541547 /nfs/dbraw/zinc/54/15/47/568541547.db2.gz HTKCJXUIXZWQOL-CYBMUJFWSA-N 0 0 421.457 2.178 50 0 HEAARN COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)N2CCN(C)CC2)cc1OC ZINC000019927785 568585692 /nfs/dbraw/zinc/58/56/92/568585692.db2.gz CXHYJSPLWIYVLL-SSZFMOIBSA-N 0 0 415.515 2.310 50 0 HEAARN CCn1c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2oc1=O ZINC000019936822 568585939 /nfs/dbraw/zinc/58/59/39/568585939.db2.gz IWRRIRMMTQXGDL-UHFFFAOYSA-N 0 0 401.488 2.121 50 0 HEAARN Cc1cc2ccccc2c(=O)n1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020105502 568588272 /nfs/dbraw/zinc/58/82/72/568588272.db2.gz GGICVUGSLWQRLN-UHFFFAOYSA-N 0 0 419.481 2.383 50 0 HEAARN C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NCc1nnc2n1C[C@H](C(F)(F)F)CC2 ZINC000390831723 568592440 /nfs/dbraw/zinc/59/24/40/568592440.db2.gz UJMIJPCZBRHHIE-WDEREUQCSA-N 0 0 412.368 2.215 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2C[C@@H]1C ZINC000020209044 568594157 /nfs/dbraw/zinc/59/41/57/568594157.db2.gz HLZVVGDGLUHKRI-KRWDZBQOSA-N 0 0 413.543 2.491 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2C[C@H]1C ZINC000020209040 568594173 /nfs/dbraw/zinc/59/41/73/568594173.db2.gz HLZVVGDGLUHKRI-QGZVFWFLSA-N 0 0 413.543 2.491 50 0 HEAARN CC(C)[C@H](C(=O)N1CCN(CCc2ccccn2)CC1)N1Cc2ccccc2C1=O ZINC000080331307 568601706 /nfs/dbraw/zinc/60/17/06/568601706.db2.gz BWCFWHAFEPLHCZ-JOCHJYFZSA-N 0 0 406.530 2.449 50 0 HEAARN C[C@@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1nc2c(s1)CCC2 ZINC000080331848 568601711 /nfs/dbraw/zinc/60/17/11/568601711.db2.gz YGMFHGCLHCSBLS-OAHLLOKOSA-N 0 0 413.547 2.486 50 0 HEAARN O=C([C@@H](c1ccccc1)n1cnnn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000080330736 568601823 /nfs/dbraw/zinc/60/18/23/568601823.db2.gz RREBMPOLDFUYNW-QGZVFWFLSA-N 0 0 417.395 2.025 50 0 HEAARN CC(COC(=O)Cc1cn2ccccc2n1)COC(=O)Cc1cn2ccccc2n1 ZINC000095406410 568606358 /nfs/dbraw/zinc/60/63/58/568606358.db2.gz POSYLIIKLZOOAO-UHFFFAOYSA-N 0 0 406.442 2.490 50 0 HEAARN CCc1nn(C)c(CC)c1S(=O)(=O)N[C@@H](c1c(C)nn(C)c1C)C(F)(F)F ZINC000095435973 568609689 /nfs/dbraw/zinc/60/96/89/568609689.db2.gz YZSOGLREDWNUND-HNNXBMFYSA-N 0 0 407.462 2.477 50 0 HEAARN CC[C@@H](C)NC(=O)c1ccc(NC(=O)N2CC(=O)NC(=O)C23CCCCC3)cc1 ZINC000095446523 568612070 /nfs/dbraw/zinc/61/20/70/568612070.db2.gz ZNKQRLVBNIQQPB-CQSZACIVSA-N 0 0 400.479 2.408 50 0 HEAARN CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCN(CC(F)(F)F)[C@H](C)C2)cc1 ZINC000095447621 568612410 /nfs/dbraw/zinc/61/24/10/568612410.db2.gz UWSLTBHDDPIBBZ-CQSZACIVSA-N 0 0 421.485 2.424 50 0 HEAARN COc1cc(CNS(=O)(=O)c2ccccc2Cl)ccc1OCC(=O)N(C)C ZINC000040105677 568617472 /nfs/dbraw/zinc/61/74/72/568617472.db2.gz YDYKZZXJOMPUHQ-UHFFFAOYSA-N 0 0 412.895 2.294 50 0 HEAARN CC(C)[C@@H](NC(=O)c1ccco1)C(=O)Nc1cccc(C(=O)N2CCC[C@H](O)C2)c1 ZINC000095465539 568623782 /nfs/dbraw/zinc/62/37/82/568623782.db2.gz PCNOLODBLWEXME-PKOBYXMFSA-N 0 0 413.474 2.270 50 0 HEAARN CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1 ZINC000020530406 568626844 /nfs/dbraw/zinc/62/68/44/568626844.db2.gz ONMKXPUYHVZHDF-UHFFFAOYSA-N 0 0 415.471 2.234 50 0 HEAARN O=C(C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)N1CCO[C@@H](c2ccccc2)C1 ZINC000095472676 568628142 /nfs/dbraw/zinc/62/81/42/568628142.db2.gz KQEIZPGCOOZGOY-VQTJNVASSA-N 0 0 407.470 2.344 50 0 HEAARN COCCn1cc(C(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)c2ccccc21 ZINC000095473916 568629138 /nfs/dbraw/zinc/62/91/38/568629138.db2.gz WKGSNTKFFHDVQT-HNNXBMFYSA-N 0 0 416.503 2.405 50 0 HEAARN COc1ccc(N2CCC[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)C2)nn1 ZINC000095474492 568629242 /nfs/dbraw/zinc/62/92/42/568629242.db2.gz MECMOEUECSPMTR-CYBMUJFWSA-N 0 0 402.451 2.366 50 0 HEAARN O=C(NCCn1c2ccccc2nc1C(F)(F)F)[C@@H](c1ccccc1)n1cnnn1 ZINC000095474654 568629401 /nfs/dbraw/zinc/62/94/01/568629401.db2.gz LFTGECRFZMVZLH-MRXNPFEDSA-N 0 0 415.379 2.447 50 0 HEAARN O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)N1CCC(c2nnc3ccccn32)CC1 ZINC000095475272 568629687 /nfs/dbraw/zinc/62/96/87/568629687.db2.gz VQWLZHHHGFATIW-QGZVFWFLSA-N 0 0 418.457 2.226 50 0 HEAARN COc1ccc(Cc2nc(NC(=O)[C@@H]3CC(=O)N(c4ccc(OC)cc4)C3)n[nH]2)cc1 ZINC000095477398 568630872 /nfs/dbraw/zinc/63/08/72/568630872.db2.gz SAMSRDWFJKCJLQ-OAHLLOKOSA-N 0 0 421.457 2.404 50 0 HEAARN COCCn1ccc2ccc(C(=O)Nc3cc(C)nn3[C@H]3CCS(=O)(=O)C3)cc21 ZINC000095477724 568631276 /nfs/dbraw/zinc/63/12/76/568631276.db2.gz JTPWXHYEDRCPNA-KRWDZBQOSA-N 0 0 416.503 2.405 50 0 HEAARN COCc1nnc(-c2ccc(NC(=O)Cn3cnc4ccc(F)cc4c3=O)cc2)[nH]1 ZINC000095479808 568632770 /nfs/dbraw/zinc/63/27/70/568632770.db2.gz BBVWVQFEDHWJCK-UHFFFAOYSA-N 0 0 408.393 2.106 50 0 HEAARN COc1ccc2cc(C(=O)NCc3ccc(S(=O)(=O)CCO)cc3)c(C)nc2c1 ZINC000225393125 568633653 /nfs/dbraw/zinc/63/36/53/568633653.db2.gz JHWTUXLEDMGBLA-UHFFFAOYSA-N 0 0 414.483 2.248 50 0 HEAARN CC(C)(C)C(=O)N1CCC[C@@H](C(=O)N2CCN(c3cc(C4(C)CC4)[nH]n3)CC2)C1 ZINC000225399161 568634058 /nfs/dbraw/zinc/63/40/58/568634058.db2.gz OWDCUXNRBQDJGB-MRXNPFEDSA-N 0 0 401.555 2.395 50 0 HEAARN COC(=O)C[C@](C)(NCC(=O)N[C@H](C)c1cc(OC)ccc1OC)c1ccccn1 ZINC000225423072 568636621 /nfs/dbraw/zinc/63/66/21/568636621.db2.gz XLUMFHAVYYDZLC-QRQCRPRQSA-N 0 0 415.490 2.344 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c([O-])[nH]c(=O)n(-c2cccc(C)c2)c1=O ZINC000020610813 568637133 /nfs/dbraw/zinc/63/71/33/568637133.db2.gz WAKULIFBFQLCSG-FQEVSTJZSA-N 0 0 418.453 2.265 50 0 biogenic HEAARN Cc1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1 ZINC000020744308 568641514 /nfs/dbraw/zinc/64/15/14/568641514.db2.gz SRABVLGZDROXAH-UHFFFAOYSA-N 0 0 421.906 2.443 50 0 HEAARN O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)Nc1ccc(F)c(Cl)c1 ZINC000020847661 568644490 /nfs/dbraw/zinc/64/44/90/568644490.db2.gz XAVZGTBFTAFFSD-UHFFFAOYSA-N 0 0 402.813 2.334 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)n2nc(CC)n3c4ccoc4cc3c2=O)C1 ZINC000020866223 568646728 /nfs/dbraw/zinc/64/67/28/568646728.db2.gz CKMXCQSSCDXAQR-UONOGXRCSA-N 0 0 414.462 2.167 50 0 HEAARN CN(CCS(C)(=O)=O)C(=O)c1ccc(Cl)cc1I ZINC000225538674 568648698 /nfs/dbraw/zinc/64/86/98/568648698.db2.gz MKQVPJNIDDKNSW-UHFFFAOYSA-N 0 0 401.653 2.061 50 0 HEAARN Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)cc1 ZINC000020994354 568656282 /nfs/dbraw/zinc/65/62/82/568656282.db2.gz RMVZOEJIJOVZCM-AWEZNQCLSA-N 0 0 415.471 2.469 50 0 HEAARN Cc1cccc(CN2CCCN(CC(=O)NCCCc3ccccc3)S2(=O)=O)c1 ZINC000020996650 568657177 /nfs/dbraw/zinc/65/71/77/568657177.db2.gz RHGXTQMQIRUNEG-UHFFFAOYSA-N 0 0 415.559 2.497 50 0 HEAARN Cc1nn(CCC(=O)N[C@H](C)Cc2ccco2)c(C)c1S(=O)(=O)N1CCCC1 ZINC000021029262 568659036 /nfs/dbraw/zinc/65/90/36/568659036.db2.gz LPDIDMSDOAWVJY-CQSZACIVSA-N 0 0 408.524 2.015 50 0 HEAARN CN(C(=O)Cn1ccn2c(Br)c(Br)cc2c1=O)C1CC1 ZINC000095943730 568662822 /nfs/dbraw/zinc/66/28/22/568662822.db2.gz BRBVXRYCVZFUEX-UHFFFAOYSA-N 0 0 403.074 2.247 50 0 HEAARN O=C(NC[C@@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)N[C@H]1CCS(=O)(=O)C1 ZINC000095945375 568663273 /nfs/dbraw/zinc/66/32/73/568663273.db2.gz GFXBMHZBPLKKRO-OALUTQOASA-N 0 0 413.499 2.333 50 0 HEAARN COc1cc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccccc2)cc(OC)c1 ZINC000021089862 568663862 /nfs/dbraw/zinc/66/38/62/568663862.db2.gz VNWAFPOKLFXKRV-QGZVFWFLSA-N 0 0 404.444 2.022 50 0 HEAARN O=C(CN1CCSc2ccc(S(=O)(=O)N3CCCC3)cc21)NC1CCCC1 ZINC000021094269 568664539 /nfs/dbraw/zinc/66/45/39/568664539.db2.gz JINQKMMFOVEDQI-UHFFFAOYSA-N 0 0 409.577 2.442 50 0 HEAARN CC(C)C[C@H](C(=O)NC1CCN(C(=O)C(C)C)CC1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000095948675 568665623 /nfs/dbraw/zinc/66/56/23/568665623.db2.gz NALRNYAHFGKLHY-CEXWTWQISA-N 0 0 417.550 2.116 50 0 HEAARN O=C(NC[C@H]1CCCC(F)(F)C1)c1cccc(CN2CCS(=O)(=O)CC2)c1 ZINC000225707541 568666356 /nfs/dbraw/zinc/66/63/56/568666356.db2.gz XVNDPXCSGRWARD-INIZCTEOSA-N 0 0 400.491 2.472 50 0 HEAARN COC(=O)[C@@H](NCC(=O)Nc1cccc(N2CCCC2=O)c1)c1ccc(OC)cc1 ZINC000095953671 568668492 /nfs/dbraw/zinc/66/84/92/568668492.db2.gz UNNQZIIAXLHEGA-NRFANRHFSA-N 0 0 411.458 2.264 50 0 HEAARN CC(C)NC(=O)C[C@H](C)NC(=O)CCc1ncc(-c2ccc(S(C)(=O)=O)cc2)o1 ZINC000095961483 568670231 /nfs/dbraw/zinc/67/02/31/568670231.db2.gz DJWAJVPXGZCCBD-AWEZNQCLSA-N 0 0 421.519 2.097 50 0 HEAARN CC(=O)NCCCNC(=O)[C@@H]1CCCN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000096301242 568673082 /nfs/dbraw/zinc/67/30/82/568673082.db2.gz FNSHDXGALMWJES-NRFANRHFSA-N 0 0 407.514 2.452 50 0 HEAARN O=C(Nc1ccc(F)cc1)N1CCN([C@@H]2CCCN(C3CCOCC3)C2=O)CC1 ZINC000095998829 568680398 /nfs/dbraw/zinc/68/03/98/568680398.db2.gz CIWXJCCLYQAPGO-LJQANCHMSA-N 0 0 404.486 2.145 50 0 HEAARN Cc1ccc2ncnc(N3CCN([C@@H]4CCCN(C5CCOCC5)C4=O)CC3)c2c1 ZINC000095999457 568680505 /nfs/dbraw/zinc/68/05/05/568680505.db2.gz ORRGPTLSIGXNNV-OAQYLSRUSA-N 0 0 409.534 2.230 50 0 HEAARN O=C(CN1CCCS1(=O)=O)N1CCCCC[C@@H]1c1noc(-c2ccccc2)n1 ZINC000096001350 568681427 /nfs/dbraw/zinc/68/14/27/568681427.db2.gz HHSZKISEZGCMTN-MRXNPFEDSA-N 0 0 404.492 2.216 50 0 HEAARN COc1ccccc1S(=O)(=O)N[C@H]1CCc2nnc(-c3ccc(F)cc3)n2C1 ZINC000096002603 568681629 /nfs/dbraw/zinc/68/16/29/568681629.db2.gz JIYSNUGFXPPSNI-HNNXBMFYSA-N 0 0 402.451 2.386 50 0 HEAARN COc1ccc(S(N)(=O)=O)cc1-c1nc(-c2ccc(N3CCCCC3)nc2)no1 ZINC000096006884 568683273 /nfs/dbraw/zinc/68/32/73/568683273.db2.gz CYWXFOTWYSBGSO-UHFFFAOYSA-N 0 0 415.475 2.445 50 0 HEAARN O=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)c1cnn(-c2ccccc2)n1 ZINC000096096607 568689075 /nfs/dbraw/zinc/68/90/75/568689075.db2.gz NYUOAQVOSJBLGH-UHFFFAOYSA-N 0 0 421.486 2.119 50 0 HEAARN Cc1nc(-c2ccccc2Cl)sc1CNC(=O)CCn1ccc(=O)[nH]c1=O ZINC000096096731 568689380 /nfs/dbraw/zinc/68/93/80/568689380.db2.gz FUQVVHOCMIQQAL-UHFFFAOYSA-N 0 0 404.879 2.328 50 0 HEAARN COc1cccc(N2C[C@H](C(=O)NCCn3ccc(-c4ccncc4)n3)CC2=O)c1 ZINC000096098807 568689800 /nfs/dbraw/zinc/68/98/00/568689800.db2.gz JFGXVNGPCZLGOL-QGZVFWFLSA-N 0 0 405.458 2.123 50 0 HEAARN COc1cc(=O)n(CC(=O)NCc2c(C)nn(C)c2C)nc1-c1ccc(Cl)cc1 ZINC000096100851 568690924 /nfs/dbraw/zinc/69/09/24/568690924.db2.gz HWYPWVPBMGTPBM-UHFFFAOYSA-N 0 0 415.881 2.239 50 0 HEAARN Cc1ccc(N2C[C@@H](C(=O)NCCn3ccnc3-c3ncccn3)CC2=O)cc1C ZINC000096103903 568692226 /nfs/dbraw/zinc/69/22/26/568692226.db2.gz DJNDZBOJWABFRJ-KRWDZBQOSA-N 0 0 404.474 2.126 50 0 HEAARN O=C(COc1ccc2occ(C(=O)c3ccsc3)c2c1)N[C@H]1CCS(=O)(=O)C1 ZINC000226848718 568698379 /nfs/dbraw/zinc/69/83/79/568698379.db2.gz NBAHMOXKIKCFIL-ZDUSSCGKSA-N 0 0 419.480 2.407 50 0 HEAARN COc1ccc2cnn(CC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)c(=O)c2c1OC ZINC000096118559 568698425 /nfs/dbraw/zinc/69/84/25/568698425.db2.gz ABKYROLVUPQXPB-LBPRGKRZSA-N 0 0 407.430 2.167 50 0 HEAARN COCCCNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000096211383 568704654 /nfs/dbraw/zinc/70/46/54/568704654.db2.gz SOKPUVVEZWFYMA-IAGOWNOFSA-N 0 0 422.522 2.063 50 0 HEAARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(C)cc(=O)oc4c32)ccc1OCC(N)=O ZINC000096221774 568705203 /nfs/dbraw/zinc/70/52/03/568705203.db2.gz ZFXXQIWRXPZTGO-AWEZNQCLSA-N 0 0 409.394 2.415 50 0 biogenic HEAARN Cc1nn(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C\c2ccccc2)c(C)c1C ZINC000096236117 568708473 /nfs/dbraw/zinc/70/84/73/568708473.db2.gz VNVSGGUJTUKMJZ-XFXZXTDPSA-N 0 0 404.474 2.258 50 0 HEAARN COC(=O)C1=C(C)N(C(C)C)C(=O)[C@@]1(NC(=O)c1ccccc1OC)C(F)(F)F ZINC000012402651 568709998 /nfs/dbraw/zinc/70/99/98/568709998.db2.gz AZVZCHHOUNOVIQ-GOSISDBHSA-N 0 0 414.380 2.424 50 0 HEAARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)nc3n2)cc1 ZINC000000844946 568710097 /nfs/dbraw/zinc/71/00/97/568710097.db2.gz XGPYITFXUSFDLU-UHFFFAOYSA-N 0 0 407.352 2.291 50 0 HEAARN CC1CCC(NC(=O)c2ccc(CN3CC(=O)N4CSC[C@H]4C3=O)cc2)CC1 ZINC000021530082 568710299 /nfs/dbraw/zinc/71/02/99/568710299.db2.gz MYTMJIHTJPTCGG-UYJHFMRCSA-N 0 0 401.532 2.239 50 0 HEAARN C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(CN3CC(=O)N4CSC[C@@H]4C3=O)cc2)C1 ZINC000021530150 568710525 /nfs/dbraw/zinc/71/05/25/568710525.db2.gz QNTHBAGWHLLQRM-IIDMSEBBSA-N 0 0 401.532 2.048 50 0 HEAARN COc1ccc(NC(=O)CN2CCCN(Cc3ccc(C)cc3)S2(=O)=O)cc1 ZINC000021531402 568711067 /nfs/dbraw/zinc/71/10/67/568711067.db2.gz KLMZLRXJDXLYEX-UHFFFAOYSA-N 0 0 403.504 2.395 50 0 HEAARN O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021532226 568711280 /nfs/dbraw/zinc/71/12/80/568711280.db2.gz XHXNPPAVZHRECO-UHFFFAOYSA-N 0 0 419.547 2.421 50 0 HEAARN COc1ccccc1CNC(=O)c1cnc2sc(N3CCC[C@H](C)C3)nn2c1=O ZINC000021537635 568712642 /nfs/dbraw/zinc/71/26/42/568712642.db2.gz BMPFLSHGZSTTLB-ZDUSSCGKSA-N 0 0 413.503 2.326 50 0 HEAARN COc1ccccc1CNC(=O)c1cnc2sc(N3CCC[C@@H](C)C3)nn2c1=O ZINC000021537634 568712745 /nfs/dbraw/zinc/71/27/45/568712745.db2.gz BMPFLSHGZSTTLB-CYBMUJFWSA-N 0 0 413.503 2.326 50 0 HEAARN C[C@@H]1CCCN(c2nn3c(ncc(C(=O)NCc4ccccc4F)c3=O)s2)C1 ZINC000021537693 568712786 /nfs/dbraw/zinc/71/27/86/568712786.db2.gz JVZATZGLWUGJBA-GFCCVEGCSA-N 0 0 401.467 2.456 50 0 HEAARN C[C@H]1CCCN(c2nn3c(ncc(C(=O)NCc4ccccc4F)c3=O)s2)C1 ZINC000021537695 568712791 /nfs/dbraw/zinc/71/27/91/568712791.db2.gz JVZATZGLWUGJBA-LBPRGKRZSA-N 0 0 401.467 2.456 50 0 HEAARN COc1ccccc1CNC(=O)CCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12 ZINC000021540386 568713564 /nfs/dbraw/zinc/71/35/64/568713564.db2.gz LMYUHNCOGBVJBH-UHFFFAOYSA-N 0 0 421.432 2.277 50 0 HEAARN C[C@@H]1CN(C(C)(C)CNC(=O)[C@H](c2ccccc2F)N2CCOCC2)C[C@@H](C)O1 ZINC000229926160 568715975 /nfs/dbraw/zinc/71/59/75/568715975.db2.gz SQZFARPLNGKJDY-HLIPFELVSA-N 0 0 407.530 2.203 50 0 HEAARN COCCNC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1nc(C)cs1 ZINC000012424204 568721728 /nfs/dbraw/zinc/72/17/28/568721728.db2.gz UYAVRQHWTKRIDK-UHFFFAOYSA-N 0 0 423.516 2.102 50 0 HEAARN Cc1cccc(S(=O)(=O)c2ccc(=O)n(CC(=O)Nc3ccc(F)cc3)n2)c1 ZINC000096307755 568723655 /nfs/dbraw/zinc/72/36/55/568723655.db2.gz VDFBKEOUAZGZRC-UHFFFAOYSA-N 0 0 401.419 2.162 50 0 HEAARN COC(=O)C1CCN(S(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)CC1 ZINC000012440568 568723662 /nfs/dbraw/zinc/72/36/62/568723662.db2.gz WYHVBVUCLYIMBN-UHFFFAOYSA-N 0 0 411.520 2.384 50 0 HEAARN O=C(NCc1ccccn1)[C@H]1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2 ZINC000096309543 568723898 /nfs/dbraw/zinc/72/38/98/568723898.db2.gz DAGSNVRLWKMXBO-LJQANCHMSA-N 0 0 414.531 2.364 50 0 biogenic HEAARN Cc1ccc(N2C[C@H](c3nc(-c4ccc5c(c4)[nH]c(=O)c(=O)n5C)no3)CC2=O)cc1 ZINC000096320590 568728530 /nfs/dbraw/zinc/72/85/30/568728530.db2.gz XRJNOZINVKUOGB-CQSZACIVSA-N 0 0 417.425 2.106 50 0 HEAARN Cc1nc(Cn2c3ccc(S(=O)(=O)NCc4ccccc4C)cc3oc2=O)no1 ZINC000096322086 568729751 /nfs/dbraw/zinc/72/97/51/568729751.db2.gz YUCYKXXFOFUVIL-UHFFFAOYSA-N 0 0 414.443 2.121 50 0 HEAARN COC(=O)c1cnn(-c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)c1N ZINC000021652225 568730114 /nfs/dbraw/zinc/73/01/14/568730114.db2.gz RXGYXZBIEIYCHG-UHFFFAOYSA-N 0 0 423.448 2.343 50 0 HEAARN CC(C)NS(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(CN2CCc3ccccc32)cc1 ZINC000241720771 568731716 /nfs/dbraw/zinc/73/17/16/568731716.db2.gz QSBWFKMSOPMPBF-INIZCTEOSA-N 0 0 416.547 2.409 50 0 HEAARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000096323389 568731892 /nfs/dbraw/zinc/73/18/92/568731892.db2.gz ZCMDCYOQCIFROZ-UHFFFAOYSA-N 0 0 408.499 2.367 50 0 HEAARN CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000005786040 568733391 /nfs/dbraw/zinc/73/33/91/568733391.db2.gz RIOMYFYSQXVYPC-DEYYWGMASA-N 0 0 410.898 2.273 50 0 HEAARN Cc1ccc(S(N)(=O)=O)cc1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1 ZINC000005795440 568734240 /nfs/dbraw/zinc/73/42/40/568734240.db2.gz LZGLEHGJFQRAKC-UHFFFAOYSA-N 0 0 402.398 2.374 50 0 HEAARN CCOc1ccc(CC(=O)N[C@@H](C)C(=O)N=c2[nH]c3ccccc3[nH]2)cc1OCC ZINC000096332387 568736245 /nfs/dbraw/zinc/73/62/45/568736245.db2.gz JIGOVXXKAVLYNL-AWEZNQCLSA-N 0 0 410.474 2.468 50 0 HEAARN Nc1ccc(S(=O)(=O)N(c2nccs2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000096345789 568737634 /nfs/dbraw/zinc/73/76/34/568737634.db2.gz SCHNUETZMFUDED-UHFFFAOYSA-N 0 0 413.477 2.449 50 0 HEAARN CCc1ccc(N2C(=O)CN(Cc3ccccc3OC)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000096355821 568738565 /nfs/dbraw/zinc/73/85/65/568738565.db2.gz AKLLEPHEWOSGQN-VQTJNVASSA-N 0 0 414.527 2.272 50 0 HEAARN O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccccc1Cc1nc(-c2cccs2)no1 ZINC000096358109 568738615 /nfs/dbraw/zinc/73/86/15/568738615.db2.gz KVUAGEGNQGZEME-UHFFFAOYSA-N 0 0 423.454 2.268 50 0 HEAARN COc1ccc(S(=O)(=O)C2CN(C(=O)c3ccc(Cn4ccnc4)cc3)C2)cc1 ZINC000096378093 568740955 /nfs/dbraw/zinc/74/09/55/568740955.db2.gz SUUIQYZSNBZFTA-UHFFFAOYSA-N 0 0 411.483 2.238 50 0 HEAARN COc1ccc(N[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C ZINC000018942433 568743804 /nfs/dbraw/zinc/74/38/04/568743804.db2.gz ZKGKVVWVRLKUGM-LBPRGKRZSA-N 0 0 421.475 2.113 50 0 HEAARN COc1ccc(N2CC[C@H](NS(=O)(=O)c3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000096396210 568744766 /nfs/dbraw/zinc/74/47/66/568744766.db2.gz XTKQMWHLKVDMGG-INIZCTEOSA-N 0 0 410.879 2.441 50 0 HEAARN CCn1c(=O)[nH]c2c(nsc2C(=O)N2CCN(c3cc(C)ccc3C)CC2)c1=O ZINC000096396659 568745247 /nfs/dbraw/zinc/74/52/47/568745247.db2.gz MXRFLJQAKYNQQO-UHFFFAOYSA-N 0 0 413.503 2.158 50 0 HEAARN O=C(c1nnn2c1c(=O)[nH]c1cc(F)ccc12)N1CCN(c2ccccc2F)CC1 ZINC000096397768 568746262 /nfs/dbraw/zinc/74/62/62/568746262.db2.gz OENVDPMZOWCMII-UHFFFAOYSA-N 0 0 410.384 2.224 50 0 HEAARN O=C(c1ccc2ncnc(N3CCOCC3)c2c1)N1CCN(c2ccccc2)CC1 ZINC000096399998 568749271 /nfs/dbraw/zinc/74/92/71/568749271.db2.gz CFMYKXFBADAMRJ-UHFFFAOYSA-N 0 0 403.486 2.429 50 0 HEAARN CCc1nc2c(s1)c(C)nn(CC(=O)N1CCN(c3ccccc3F)CC1)c2=O ZINC000096400091 568749462 /nfs/dbraw/zinc/74/94/62/568749462.db2.gz NJNLRDSDPXXFFG-UHFFFAOYSA-N 0 0 415.494 2.212 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(/C=C\C(=O)N2CCCC[C@@H]2C2OCCO2)cc1 ZINC000096402716 568750278 /nfs/dbraw/zinc/75/02/78/568750278.db2.gz OYVSLJQZGDLBDR-QTJNJRLBSA-N 0 0 422.547 2.484 50 0 HEAARN Cc1cc(NC(=O)Cn2ncn3nc4c(c3c2=O)CCCC4)ccc1Br ZINC000021718362 568750467 /nfs/dbraw/zinc/75/04/67/568750467.db2.gz VMSPRGDYKXHDJQ-UHFFFAOYSA-N 0 0 416.279 2.479 50 0 HEAARN Cc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000019077403 568751288 /nfs/dbraw/zinc/75/12/88/568751288.db2.gz ICXMBTNSERRDHM-UHFFFAOYSA-N 0 0 402.501 2.146 50 0 HEAARN CCOC(=O)N1[C@H]2C=C(C)[C@@H]([C@H]3[C@@H](C)C(=O)N31)N(C(=O)OCc1ccccc1)O2 ZINC000252496547 568752116 /nfs/dbraw/zinc/75/21/16/568752116.db2.gz PLAFHXHNOWNZAF-MXASKKJJSA-N 0 0 401.419 2.445 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 ZINC000000941667 568753569 /nfs/dbraw/zinc/75/35/69/568753569.db2.gz DCTRYVCRVISHLW-ZDUSSCGKSA-N 0 0 424.409 2.030 50 0 HEAARN CCOC(=O)N1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 ZINC000021841801 568754753 /nfs/dbraw/zinc/75/47/53/568754753.db2.gz ZBAQNUXGTYJZCN-UHFFFAOYSA-N 0 0 422.485 2.214 50 0 HEAARN CN1C(=O)c2cc(C(=O)NC3CCCC3)nn2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021875275 568756681 /nfs/dbraw/zinc/75/66/81/568756681.db2.gz LFNARAVIIUNKHE-QFIPXVFZSA-N 0 0 415.538 2.239 50 0 HEAARN Cc1cccc(CNC(=O)c2ccc(Cn3c(=O)c(=O)[nH]c4cccnc43)cc2)c1 ZINC000021881798 568757323 /nfs/dbraw/zinc/75/73/23/568757323.db2.gz DGMQZBRRIYJXOK-UHFFFAOYSA-N 0 0 400.438 2.372 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)NCCC(=O)Nc2ccc(C(C)C)cc2)cn1C ZINC000021882223 568757619 /nfs/dbraw/zinc/75/76/19/568757619.db2.gz IJCSWVULJAUODA-UHFFFAOYSA-N 0 0 407.492 2.242 50 0 HEAARN CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccc(C)c(C)c1 ZINC000021887704 568758785 /nfs/dbraw/zinc/75/87/85/568758785.db2.gz XQTDHZNLJDYMJI-UHFFFAOYSA-N 0 0 406.504 2.300 50 0 biogenic HEAARN O=C(Cn1cnc2c(F)cc(Br)cc2c1=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000079072935 568758852 /nfs/dbraw/zinc/75/88/52/568758852.db2.gz BXGHUABYEXTOGP-HUUCEWRRSA-N 0 0 424.270 2.468 50 0 HEAARN COc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2ccccc2)cc1 ZINC000000970353 568759149 /nfs/dbraw/zinc/75/91/49/568759149.db2.gz UMYVTZMNKIWCBV-UHFFFAOYSA-N 0 0 401.426 2.351 50 0 HEAARN O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cnc2ccccc2n1 ZINC000021897630 568760079 /nfs/dbraw/zinc/76/00/79/568760079.db2.gz AZSAWKXUUHSSNT-UHFFFAOYSA-N 0 0 413.455 2.008 50 0 HEAARN Cc1ccc(C(=O)OCC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000096562333 568760258 /nfs/dbraw/zinc/76/02/58/568760258.db2.gz GLAMHGIVMNFFBC-UHFFFAOYSA-N 0 0 403.456 2.056 50 0 HEAARN CCN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCC(=O)NCc1cccs1 ZINC000021919861 568760618 /nfs/dbraw/zinc/76/06/18/568760618.db2.gz GKZAMDBRJBYWFU-QFIPXVFZSA-N 0 0 424.526 2.370 50 0 HEAARN CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC)cc1 ZINC000025258850 568761000 /nfs/dbraw/zinc/76/10/00/568761000.db2.gz PCAGRVLXXBUTBA-KBXCAEBGSA-N 0 0 403.504 2.378 50 0 HEAARN CN1c2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2N2CCCC[C@H]2C1=O ZINC000021938441 568762871 /nfs/dbraw/zinc/76/28/71/568762871.db2.gz LKILJVHYQKXVKM-IBGZPJMESA-N 0 0 405.502 2.379 50 0 HEAARN CCOC(=O)c1cccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccccc2)c1 ZINC000021940460 568763097 /nfs/dbraw/zinc/76/30/97/568763097.db2.gz SHKFELZFBZKFQQ-QGZVFWFLSA-N 0 0 416.455 2.182 50 0 HEAARN CCN(CC)C(=O)CN1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1 ZINC000096992805 568766189 /nfs/dbraw/zinc/76/61/89/568766189.db2.gz DRGUIEGPAWYWFC-UHFFFAOYSA-N 0 0 401.338 2.418 50 0 HEAARN COc1ccccc1-n1c(-c2ccccc2)cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000001074393 568767023 /nfs/dbraw/zinc/76/70/23/568767023.db2.gz KJWAKGQFAZIJFX-UHFFFAOYSA-N 0 0 401.426 2.351 50 0 HEAARN COC(=O)CN1C(=O)S/C(=C/c2cc(Br)cc(OC)c2O)C1=O ZINC000001106391 568770116 /nfs/dbraw/zinc/77/01/16/568770116.db2.gz YCWOOQFYTYNFAC-ONNFQVAWSA-N 0 0 402.222 2.373 50 0 HEAARN Cc1c2cc(S(=O)(=O)N3CCOCC3)ccc2oc1C(=O)NCc1ccco1 ZINC000002459907 568771974 /nfs/dbraw/zinc/77/19/74/568771974.db2.gz MSSIQAZZKABLKR-UHFFFAOYSA-N 0 0 404.444 2.285 50 0 HEAARN Cc1noc(C)c1CC(=O)N1CCC(c2cc(C(=O)NCC(F)(F)F)[nH]n2)CC1 ZINC000225564302 568773989 /nfs/dbraw/zinc/77/39/89/568773989.db2.gz MWHSRMBAUAIXJN-UHFFFAOYSA-N 0 0 413.400 2.255 50 0 HEAARN O=C(c1cc2n(n1)CCCC2)N1CCN(C(=O)c2ccc(Cn3ccnc3)cc2)CC1 ZINC000225600782 568775867 /nfs/dbraw/zinc/77/58/67/568775867.db2.gz VIMLOMBLNAEPRY-UHFFFAOYSA-N 0 0 418.501 2.062 50 0 HEAARN Cc1csc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nonc43)C2)n1 ZINC000002498940 568776553 /nfs/dbraw/zinc/77/65/53/568776553.db2.gz PSDAVZGUIRYFCK-NSHDSACASA-N 0 0 407.477 2.027 50 0 HEAARN COc1ccc(S(=O)(=O)N[C@@H]2C[C@H]3C(=O)Nc4ccccc4N3C2)cc1Cl ZINC000225629153 568777151 /nfs/dbraw/zinc/77/71/51/568777151.db2.gz APWCXABHOGFOKW-BZNIZROVSA-N 0 0 407.879 2.227 50 0 HEAARN O=C(NCc1ccnc(N2CCOCC2)c1)c1ccc(O[C@@H]2CCSC2)nc1 ZINC000225716607 568779712 /nfs/dbraw/zinc/77/97/12/568779712.db2.gz UBLDBOOQBOOZQN-QGZVFWFLSA-N 0 0 400.504 2.128 50 0 HEAARN O=c1[nH]c2ccccc2c(=O)n1C1CCN(S(=O)(=O)C=Cc2ccccc2)CC1 ZINC000225761018 568781167 /nfs/dbraw/zinc/78/11/67/568781167.db2.gz PAZFATHSZFKTOU-NTCAYCPXSA-N 0 0 411.483 2.327 50 0 HEAARN COc1ccc(S(=O)(=O)NCc2cccnc2-c2cccs2)cc1C(N)=O ZINC000225763520 568781308 /nfs/dbraw/zinc/78/13/08/568781308.db2.gz MVKUMQYPWOCCLP-UHFFFAOYSA-N 0 0 403.485 2.396 50 0 HEAARN COc1ccc(C)cc1S(=O)(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1 ZINC000225781667 568781806 /nfs/dbraw/zinc/78/18/06/568781806.db2.gz MYENZWKKXRKAEW-UHFFFAOYSA-N 0 0 419.890 2.412 50 0 HEAARN CSCC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O ZINC000002621104 568787578 /nfs/dbraw/zinc/78/75/78/568787578.db2.gz XXPHGAGLVULXFE-MRXNPFEDSA-N 0 0 412.467 2.449 50 0 HEAARN Cc1nn(C)c2c1nc(N1CCN(C(=O)C3CCCCC3)CC1)n(C(C)C)c2=O ZINC000028556975 568790561 /nfs/dbraw/zinc/79/05/61/568790561.db2.gz ISLLJSDKAHNZGE-UHFFFAOYSA-N 0 0 400.527 2.248 50 0 HEAARN CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 ZINC000002651706 568796464 /nfs/dbraw/zinc/79/64/64/568796464.db2.gz FPYCANZRYOYAGA-SFHVURJKSA-N 0 0 423.425 2.126 50 0 HEAARN CC[C@H](c1nnc(SCC(=O)N2CCOCC2)n1Cc1ccccc1)N(C)C ZINC000002654000 568797429 /nfs/dbraw/zinc/79/74/29/568797429.db2.gz UIVUUKZNTSLGFG-QGZVFWFLSA-N 0 0 403.552 2.290 50 0 HEAARN O=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@H]1COc2ccccc2O1 ZINC000002658353 568798308 /nfs/dbraw/zinc/79/83/08/568798308.db2.gz YCIAZMYXKCPONB-OAHLLOKOSA-N 0 0 417.215 2.340 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)cc1 ZINC000002781396 568808582 /nfs/dbraw/zinc/80/85/82/568808582.db2.gz GXFHHCIRWGKPET-UHFFFAOYSA-N 0 0 407.402 2.444 50 0 HEAARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000257348166 568817580 /nfs/dbraw/zinc/81/75/80/568817580.db2.gz BWCPGWRDUCWIIR-ONHVVELOSA-N 0 0 406.519 2.432 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C ZINC000257357237 568818074 /nfs/dbraw/zinc/81/80/74/568818074.db2.gz MULICLCRGFYQJF-RJCYTRFXSA-N 0 0 406.519 2.432 50 0 HEAARN CCCNC(=O)Cn1cnc2sc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(C)c2c1=O ZINC000002937471 568818671 /nfs/dbraw/zinc/81/86/71/568818671.db2.gz MRFOIRKAZRGGAZ-STQMWFEESA-N 0 0 404.536 2.411 50 0 HEAARN COCCCNC(=O)C[C@@H](NS(=O)(=O)c1ccc(F)cc1)c1ccc(OC)cc1 ZINC000002938740 568818776 /nfs/dbraw/zinc/81/87/76/568818776.db2.gz IAAWDZFXMDQJGB-LJQANCHMSA-N 0 0 424.494 2.397 50 0 HEAARN Cc1csc(=O)n1CCN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000025562629 568821468 /nfs/dbraw/zinc/82/14/68/568821468.db2.gz KQWVDQUFVKHRNG-UHFFFAOYSA-N 0 0 421.588 2.104 50 0 HEAARN O=C(NCCC1=CCCCC1)C(=O)NCCN1CCN(c2ccc(F)cc2)CC1 ZINC000056997843 568822981 /nfs/dbraw/zinc/82/29/81/568822981.db2.gz YGGYNFVKUJFDGT-UHFFFAOYSA-N 0 0 402.514 2.071 50 0 HEAARN O=C(OCC1CC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 ZINC000052745334 568823733 /nfs/dbraw/zinc/82/37/33/568823733.db2.gz POJLWFYMAZHFLL-UHFFFAOYSA-N 0 0 404.282 2.037 50 0 HEAARN O=C(CN1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CC1)Nc1ccc(F)cc1 ZINC000057338513 568827371 /nfs/dbraw/zinc/82/73/71/568827371.db2.gz MCBGOFDNEGJFQE-UHFFFAOYSA-N 0 0 424.476 2.349 50 0 HEAARN COc1ccc(-c2noc(-c3nnn(CC(=O)Nc4ccc(F)cc4)c3N)n2)cc1 ZINC000057354827 568827519 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O=C(CNC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCCC1=CCCCC1 ZINC000003042364 568847930 /nfs/dbraw/zinc/84/79/30/568847930.db2.gz KMGARLDZPCEAQV-MSOLQXFVSA-N 0 0 414.575 2.149 50 0 HEAARN COc1cc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)[nH]2)cc(OC)c1OC ZINC000057521096 568850041 /nfs/dbraw/zinc/85/00/41/568850041.db2.gz FGAVSTSRKRDUIT-UHFFFAOYSA-N 0 0 404.448 2.316 50 0 HEAARN Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)CC(=O)NC3CC3)c2)c1 ZINC000012548519 568851705 /nfs/dbraw/zinc/85/17/05/568851705.db2.gz JYAHJGORLMRNBA-UHFFFAOYSA-N 0 0 401.488 2.146 50 0 HEAARN O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000012549843 568852376 /nfs/dbraw/zinc/85/23/76/568852376.db2.gz VHIXZSGVPJQPBM-UHFFFAOYSA-N 0 0 414.462 2.158 50 0 HEAARN COc1ccc(-n2cnnc2SCCN2C(=O)c3ccccc3S2(=O)=O)cc1 ZINC000012557527 568856395 /nfs/dbraw/zinc/85/63/95/568856395.db2.gz ULMCFAMRDQINGK-UHFFFAOYSA-N 0 0 416.484 2.213 50 0 HEAARN CN1CCN(C(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)CC1 ZINC000057638251 568856766 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Cc1cc(NC(=O)CSCC(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)no1 ZINC000003424029 568900343 /nfs/dbraw/zinc/90/03/43/568900343.db2.gz MYUNJTNOWGNEGW-MRXNPFEDSA-N 0 0 417.487 2.392 50 0 HEAARN CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCNC(C)=O ZINC000003429796 568901137 /nfs/dbraw/zinc/90/11/37/568901137.db2.gz WMWAEJXIFAAMMY-CQSZACIVSA-N 0 0 406.335 2.097 50 0 HEAARN COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1 ZINC000003430598 568901633 /nfs/dbraw/zinc/90/16/33/568901633.db2.gz FTECUMHMMXGRQY-UHFFFAOYSA-N 0 0 400.431 2.232 50 0 HEAARN C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc(Cl)s1 ZINC000003431475 568901796 /nfs/dbraw/zinc/90/17/96/568901796.db2.gz LSQFMTWLMRXIRO-SECBINFHSA-N 0 0 412.876 2.255 50 0 HEAARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)C1 ZINC000003432379 568902148 /nfs/dbraw/zinc/90/21/48/568902148.db2.gz WGGOVHOLYQXTNQ-IAGOWNOFSA-N 0 0 404.536 2.370 50 0 HEAARN O=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccs1 ZINC000003437593 568903022 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O=C([C@H]1CCCO1)N1CCN(Cc2nc(-c3ccccc3OC(F)F)no2)CC1 ZINC000016047119 569028313 /nfs/dbraw/zinc/02/83/13/569028313.db2.gz CLFDOVNEJXGADB-OAHLLOKOSA-N 0 0 408.405 2.161 50 0 HEAARN CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1F ZINC000012950837 569029593 /nfs/dbraw/zinc/02/95/93/569029593.db2.gz RVHOIHCJZLYLLO-GOSISDBHSA-N 0 0 403.479 2.248 50 0 HEAARN O=C(NCc1cc2c(c(Br)c1)OCO2)[C@H]1CCCN(C(=O)C2CC2)C1 ZINC000063835155 569030455 /nfs/dbraw/zinc/03/04/55/569030455.db2.gz HEQTULQOXONLSN-ZDUSSCGKSA-N 0 0 409.280 2.443 50 0 HEAARN CCC1=NNC(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)S1 ZINC000367714282 569030517 /nfs/dbraw/zinc/03/05/17/569030517.db2.gz LLFVWWQIJKXDJN-UHFFFAOYSA-N 0 0 408.485 2.469 50 0 HEAARN C[C@@H]1CN(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)C[C@@H](C)O1 ZINC000021742654 569031528 /nfs/dbraw/zinc/03/15/28/569031528.db2.gz FYWRIPKOIHVSAY-GGUMNFRJSA-N 0 0 421.497 2.312 50 0 HEAARN O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(Cc2noc(C3CC3)n2)CC1 ZINC000053602704 569031701 /nfs/dbraw/zinc/03/17/01/569031701.db2.gz NFPVNIBOROCCKQ-UHFFFAOYSA-N 0 0 416.425 2.472 50 0 HEAARN CN1c2cc(F)c(NC(=O)c3cccc(-n4cccn4)c3)cc2N(C)S1(=O)=O ZINC000575610783 569032456 /nfs/dbraw/zinc/03/24/56/569032456.db2.gz AIGKYQQLRGXSIT-UHFFFAOYSA-N 0 0 401.423 2.395 50 0 HEAARN CCc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cc(C(=O)OC)n(C)c2)cc1 ZINC000035375937 569034071 /nfs/dbraw/zinc/03/40/71/569034071.db2.gz YIWZFPGQHYBXGT-QGZVFWFLSA-N 0 0 419.503 2.166 50 0 HEAARN COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000006237147 569034123 /nfs/dbraw/zinc/03/41/23/569034123.db2.gz LSAPOVRKJIGMET-UHFFFAOYSA-N 0 0 418.515 2.170 50 0 HEAARN CCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(C)c2)cn1C ZINC000035376301 569034145 /nfs/dbraw/zinc/03/41/45/569034145.db2.gz QXZJNQSXDHYJOB-KRWDZBQOSA-N 0 0 419.503 2.302 50 0 HEAARN CC[C@H](C)NC(=O)CN1c2ccc(S(=O)(=O)N3CCCCC3)cc2C(C)(C)C1=O ZINC000035398744 569035210 /nfs/dbraw/zinc/03/52/10/569035210.db2.gz ROPFZQWZYPDEOD-HNNXBMFYSA-N 0 0 421.563 2.400 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Cc1cc2c(cc1S(=O)(=O)CCC(=O)N(C)Cc1ccccc1)OCC(=O)N2 ZINC000006893210 569048721 /nfs/dbraw/zinc/04/87/21/569048721.db2.gz BWKHBWIDJIKIRA-UHFFFAOYSA-N 0 0 402.472 2.148 50 0 HEAARN CN(Cc1ccc(Br)cc1)C(=O)COc1ccc(-n2cnnn2)cc1 ZINC000012999551 569049145 /nfs/dbraw/zinc/04/91/45/569049145.db2.gz SPXOYZWPOJPTNV-UHFFFAOYSA-N 0 0 402.252 2.462 50 0 HEAARN CCS(=O)(=O)N1CCC(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1 ZINC000013005507 569049596 /nfs/dbraw/zinc/04/95/96/569049596.db2.gz WTUKYAKZJAKARI-UHFFFAOYSA-N 0 0 402.582 2.321 50 0 HEAARN Cc1cc(NC(=O)COc2ccc(F)cc2Cl)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000013007085 569049729 /nfs/dbraw/zinc/04/97/29/569049729.db2.gz FTDYCROOVPIVMJ-LBPRGKRZSA-N 0 0 401.847 2.361 50 0 HEAARN COc1ccc([C@@H](O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(CO)c1OC ZINC000019909170 569052093 /nfs/dbraw/zinc/05/20/93/569052093.db2.gz BHLLOBXLOWXZDQ-RTBURBONSA-N 0 0 417.458 2.196 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000036372368 569052254 /nfs/dbraw/zinc/05/22/54/569052254.db2.gz ALEXXDVDDISNDU-YUSFRPNYSA-N 0 0 404.503 2.352 50 0 HEAARN CC(C)C[C@H](C(=O)Nc1ccc2c(c1)C(=O)NCC2)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000240551678 569054664 /nfs/dbraw/zinc/05/46/64/569054664.db2.gz GVIFTDLHOREZMI-ZHALLVOQSA-N 0 0 409.486 2.277 50 0 HEAARN C[C@H](C(=O)N[C@@H](C)c1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000242305047 569055058 /nfs/dbraw/zinc/05/50/58/569055058.db2.gz YUICGCWJODBCPG-NJNPRVFISA-N 0 0 423.513 2.237 50 0 HEAARN CCS(=O)(=O)c1ncc(CN2CCN(c3ccccc3)C[C@H]2C)n1CCOC ZINC000244673902 569055104 /nfs/dbraw/zinc/05/51/04/569055104.db2.gz HXSKAUHVQBGOTO-QGZVFWFLSA-N 0 0 406.552 2.034 50 0 HEAARN COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1 ZINC000245225959 569055177 /nfs/dbraw/zinc/05/51/77/569055177.db2.gz BOESPHYEONFFIN-RTXPOLOASA-N 0 0 421.428 2.266 50 0 HEAARN O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Br)cc1 ZINC000001840579 569056509 /nfs/dbraw/zinc/05/65/09/569056509.db2.gz JGQXRPFWIPSSKE-UHFFFAOYSA-N 0 0 412.261 2.154 50 0 HEAARN NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000247754187 569057526 /nfs/dbraw/zinc/05/75/26/569057526.db2.gz VMBKIMCBAZTGFJ-TVFCKZIOSA-N 0 0 411.820 2.480 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)c3ccc(F)cc3)CC2)cc1 ZINC000016517606 569058473 /nfs/dbraw/zinc/05/84/73/569058473.db2.gz QBBFYEDFEOWZBN-KRWDZBQOSA-N 0 0 419.522 2.318 50 0 HEAARN COc1ccccc1C(=O)NCCC(=O)N[C@@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1 ZINC000089374717 569058940 /nfs/dbraw/zinc/05/89/40/569058940.db2.gz OYDIDWSIVYWFPB-UTKZUKDTSA-N 0 0 413.449 2.042 50 0 HEAARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccncc3)nc(N3CCOCC3)n2)cc1 ZINC000252635773 569061090 /nfs/dbraw/zinc/06/10/90/569061090.db2.gz XAWSAIXMSZOBJL-UHFFFAOYSA-N 0 0 421.421 2.201 50 0 HEAARN CNC(=O)c1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 ZINC000054212518 569061194 /nfs/dbraw/zinc/06/11/94/569061194.db2.gz AQBPWFVRAXARIL-NSHDSACASA-N 0 0 415.833 2.420 50 0 HEAARN CN(C)C(=O)c1cccc2cc(OCC3(O)CCN(C(=O)C4(C)CC4)CC3)ncc21 ZINC000521398778 569061494 /nfs/dbraw/zinc/06/14/94/569061494.db2.gz HMFOYMLENCDTOH-UHFFFAOYSA-N 0 0 411.502 2.469 50 0 HEAARN O=C(CNC(=O)N1CCc2c3ccccc3[nH]c2C1)NCc1ccc2c(c1)OCO2 ZINC000012296817 569061508 /nfs/dbraw/zinc/06/15/08/569061508.db2.gz BJHHPXIEQHZGOI-UHFFFAOYSA-N 0 0 406.442 2.281 50 0 biogenic HEAARN Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc32)no1 ZINC000064450620 569062588 /nfs/dbraw/zinc/06/25/88/569062588.db2.gz HINYIYGEOUAIHY-UHFFFAOYSA-N 0 0 400.416 2.104 50 0 HEAARN Cc1nn(CCC(=O)N2NC(C(F)F)=C[C@@]2(O)C(F)F)cc1Br ZINC000006527443 569063210 /nfs/dbraw/zinc/06/32/10/569063210.db2.gz ZTGDQYFVLGKHIN-GFCCVEGCSA-N 0 0 401.158 2.151 50 0 HEAARN C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(c3)OCO4)c2)C[C@H](C)O1 ZINC000006558083 569065605 /nfs/dbraw/zinc/06/56/05/569065605.db2.gz AURHVOHJKIWTFL-KBPBESRZSA-N 0 0 419.455 2.432 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(C)cc2)c1C ZINC000006560492 569065764 /nfs/dbraw/zinc/06/57/64/569065764.db2.gz YOTOTHWGGODSPE-UHFFFAOYSA-N 0 0 400.431 2.273 50 0 HEAARN CCOc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)c(=O)n2C ZINC000064526151 569065773 /nfs/dbraw/zinc/06/57/73/569065773.db2.gz WDCUNDTXAYQKRW-UHFFFAOYSA-N 0 0 422.485 2.488 50 0 HEAARN C[C@H]1CCc2c(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)csc2C1 ZINC000006566711 569066169 /nfs/dbraw/zinc/06/61/69/569066169.db2.gz LPMPPUNDOJNONW-NSHDSACASA-N 0 0 408.501 2.316 50 0 HEAARN COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 ZINC000035945889 569067190 /nfs/dbraw/zinc/06/71/90/569067190.db2.gz LQPJWSPRNMGCAP-UHFFFAOYSA-N 0 0 424.457 2.252 50 0 HEAARN Nc1nc(CCC(=O)OCC(=O)Nc2ccc(F)cc2)nc(Nc2ccccc2)n1 ZINC000006590207 569068248 /nfs/dbraw/zinc/06/82/48/569068248.db2.gz CPAQTOGGKOUZHK-UHFFFAOYSA-N 0 0 410.409 2.451 50 0 HEAARN CCCn1nnc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)n1 ZINC000006593879 569068792 /nfs/dbraw/zinc/06/87/92/569068792.db2.gz MQGFWRPYNZNGPT-UHFFFAOYSA-N 0 0 413.301 2.371 50 0 HEAARN CCNC(=O)NCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000035961880 569068807 /nfs/dbraw/zinc/06/88/07/569068807.db2.gz FCSJADPQQHJORG-CQSZACIVSA-N 0 0 400.460 2.474 50 0 HEAARN Cc1ccc(NC(=O)COc2ncnc3sccc32)cc1S(=O)(=O)N(C)C ZINC000006596472 569069179 /nfs/dbraw/zinc/06/91/79/569069179.db2.gz FVGCHNHHXRLARS-UHFFFAOYSA-N 0 0 406.489 2.268 50 0 HEAARN Cc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N([C@H](C)C(=O)NCc2ccco2)C3)cc1 ZINC000035965760 569069207 /nfs/dbraw/zinc/06/92/07/569069207.db2.gz ZKIDRHVRRCTVCE-AUUYWEPGSA-N 0 0 408.458 2.085 50 0 HEAARN Cc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N([C@@H](C)C(=O)NCc2ccco2)C3)cc1 ZINC000035965755 569069216 /nfs/dbraw/zinc/06/92/16/569069216.db2.gz ZKIDRHVRRCTVCE-IFXJQAMLSA-N 0 0 408.458 2.085 50 0 HEAARN CCN1C2=C(C(=O)N(CC(=O)NC3CC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035967511 569069221 /nfs/dbraw/zinc/06/92/21/569069221.db2.gz LWGBKYGJSGXPRZ-QGZVFWFLSA-N 0 0 422.407 2.167 50 0 HEAARN COCc1nc2sc(C(=O)N(C)C[C@@H]3CCN(C(C)=O)C3)c(C)c2c(OC)n1 ZINC000089567497 569070327 /nfs/dbraw/zinc/07/03/27/569070327.db2.gz FTJVKLOXRXZBJE-ZDUSSCGKSA-N 0 0 406.508 2.095 50 0 HEAARN COc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4ccnn4C)C3)C2=O)c1OC ZINC000426574936 569073491 /nfs/dbraw/zinc/07/34/91/569073491.db2.gz AXVJXSDDDLFVQG-QFIPXVFZSA-N 0 0 412.490 2.092 50 0 HEAARN COc1cccc(CN2CCC[C@@]3(CCN(C(=O)COC(C)C)C3)C2=O)c1OC ZINC000426621727 569073546 /nfs/dbraw/zinc/07/35/46/569073546.db2.gz NBVGPSKQBBHMEA-QFIPXVFZSA-N 0 0 404.507 2.470 50 0 HEAARN CCN1C[C@@H](NC(=O)c2csc3c2CCN(Cc2c(C)noc2C)C3)CC1=O ZINC000426612710 569073565 /nfs/dbraw/zinc/07/35/65/569073565.db2.gz XBLQDCDZLLXJDE-AWEZNQCLSA-N 0 0 402.520 2.262 50 0 HEAARN Cc1noc(C)c1CN1CCc2c(C(=O)N(C)[C@@H](C)C(=O)N(C)C)csc2C1 ZINC000426615379 569073622 /nfs/dbraw/zinc/07/36/22/569073622.db2.gz GEEMCWCSEWXGAH-ZDUSSCGKSA-N 0 0 404.536 2.460 50 0 HEAARN O=C(c1cnc[nH]c1=O)N1CC[C@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2=O ZINC000426627696 569073668 /nfs/dbraw/zinc/07/36/68/569073668.db2.gz MCSJKAMXEJBVQP-FQEVSTJZSA-N 0 0 402.401 2.115 50 0 HEAARN O=C([O-])[C@]12CN(CC(=O)NCc3ccccc3F)C[C@H]1C[N@@H+](C1CCCCC1)C2 ZINC000426658146 569073725 /nfs/dbraw/zinc/07/37/25/569073725.db2.gz AGMMVZXWVURPRN-JTSKRJEESA-N 0 0 403.498 2.093 50 0 HEAARN CCNC(=O)N1CCN(c2nc(COC)nc3c2c(C)nn3-c2ccc(C)cc2)CC1 ZINC000035990398 569074540 /nfs/dbraw/zinc/07/45/40/569074540.db2.gz OZKFHXDRQMXHEY-UHFFFAOYSA-N 0 0 423.521 2.430 50 0 HEAARN CCOc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)NCC(F)(F)F)C(C)C ZINC000006618082 569074772 /nfs/dbraw/zinc/07/47/72/569074772.db2.gz VBOGGOIBKYFKHM-OAHLLOKOSA-N 0 0 404.385 2.061 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N[C@H]1CCCc2ccccc21 ZINC000006638282 569077260 /nfs/dbraw/zinc/07/72/60/569077260.db2.gz UPEZUPAULHFGDJ-SFHVURJKSA-N 0 0 416.499 2.320 50 0 HEAARN COCCn1c(CN(C(=O)C2CC2)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036030313 569080665 /nfs/dbraw/zinc/08/06/65/569080665.db2.gz KSQJWLXXFQCGEI-UHFFFAOYSA-N 0 0 417.531 2.404 50 0 HEAARN COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3CCO)C2=O)cc1 ZINC000006660397 569083092 /nfs/dbraw/zinc/08/30/92/569083092.db2.gz NQXFNSVAQKXIRE-ZKMNFCBKSA-N 0 0 404.488 2.495 50 0 HEAARN COCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1c1cccc(OC)c1OC ZINC000036054240 569083950 /nfs/dbraw/zinc/08/39/50/569083950.db2.gz ZPFVILRMOPMGCO-RBUKOAKNSA-N 0 0 412.486 2.322 50 0 HEAARN COCCNC(=O)[C@H]1CN(C(=O)c2cccc(OC)c2)C[C@H]1c1cccc(F)c1 ZINC000036054651 569084261 /nfs/dbraw/zinc/08/42/61/569084261.db2.gz ACSFOOMWASWTRD-PMACEKPBSA-N 0 0 400.450 2.453 50 0 HEAARN COCCNC(=O)[C@@H]1CN(C(=O)c2cccs2)C[C@@H]1c1ccc(OC)cc1OC ZINC000036059745 569084986 /nfs/dbraw/zinc/08/49/86/569084986.db2.gz LWTSJLGVGQNODK-IAGOWNOFSA-N 0 0 418.515 2.384 50 0 HEAARN Cc1ccc(-n2nc(C(=O)NCC3CC3)c(=O)n(Cc3ccc(F)cc3)c2=O)cc1 ZINC000036086544 569088141 /nfs/dbraw/zinc/08/81/41/569088141.db2.gz DNEAMSQLXTTYOC-UHFFFAOYSA-N 0 0 408.433 2.030 50 0 HEAARN CC[C@@H](C)NC(=O)c1nn(-c2ccc(C)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O ZINC000036086530 569088164 /nfs/dbraw/zinc/08/81/64/569088164.db2.gz QNTZRRAAZAVMPT-OAHLLOKOSA-N 0 0 410.449 2.418 50 0 HEAARN CC[C@@H](C)NC(=O)c1nn(-c2cccc(F)c2)c(=O)n(Cc2cccc(C)c2)c1=O ZINC000036088462 569088607 /nfs/dbraw/zinc/08/86/07/569088607.db2.gz HZQIPLGIRLJXGM-OAHLLOKOSA-N 0 0 410.449 2.418 50 0 HEAARN CCN1CCN(C(=O)CCNc2c(-c3ccccc3OC)nc3cnccn32)CC1 ZINC000064759216 569090539 /nfs/dbraw/zinc/09/05/39/569090539.db2.gz HTHADEBFWLAIAX-UHFFFAOYSA-N 0 0 408.506 2.371 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)Cn1c(-c2ccccc2)ncc(C(N)=O)c1=O ZINC000064759361 569090713 /nfs/dbraw/zinc/09/07/13/569090713.db2.gz QAKRNZIYHKLCQC-UHFFFAOYSA-N 0 0 412.833 2.310 50 0 HEAARN NC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(F)cc2F)c1=O ZINC000064759430 569090819 /nfs/dbraw/zinc/09/08/19/569090819.db2.gz HCDJBWXYMBBVKQ-UHFFFAOYSA-N 0 0 402.332 2.065 50 0 HEAARN CNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(F)ccc2C)c1=O ZINC000064759456 569090926 /nfs/dbraw/zinc/09/09/26/569090926.db2.gz BPXUQDGPWHVACC-UHFFFAOYSA-N 0 0 412.396 2.495 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCc3nc(NC(=O)c4cnccn4)sc3C2)cc1 ZINC000064769048 569092527 /nfs/dbraw/zinc/09/25/27/569092527.db2.gz HZOMULNNOTUKGW-UHFFFAOYSA-N 0 0 415.500 2.241 50 0 HEAARN CCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2Cc1cc(C=O)ccc1OC ZINC000064817697 569101062 /nfs/dbraw/zinc/10/10/62/569101062.db2.gz CIYITTITUWBOAV-UHFFFAOYSA-N 0 0 422.441 2.199 50 0 HEAARN COCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COCC(C)C ZINC000036156580 569101586 /nfs/dbraw/zinc/10/15/86/569101586.db2.gz ANUXCCCDXHJUNY-OAHLLOKOSA-N 0 0 423.579 2.345 50 0 HEAARN COc1cccc(CNC(=O)c2cc(=O)nc3sc(N4CCC(C)CC4)nn32)c1 ZINC000064836357 569104742 /nfs/dbraw/zinc/10/47/42/569104742.db2.gz ZEASDHAMTXRBSG-UHFFFAOYSA-N 0 0 413.503 2.326 50 0 HEAARN CCNC(=S)N1CCC([C@H](NC(=O)c2ccccc2C)C(=O)N2CCCC2)CC1 ZINC000036214489 569112741 /nfs/dbraw/zinc/11/27/41/569112741.db2.gz BFFGGUKJGGHPSX-IBGZPJMESA-N 0 0 416.591 2.322 50 0 HEAARN COc1ccc(CNC(=O)Cn2c3ccccc3n3c(nnc3C(C)C)c2=O)cc1 ZINC000064871692 569113471 /nfs/dbraw/zinc/11/34/71/569113471.db2.gz UYOWXQIXUIPLQI-UHFFFAOYSA-N 0 0 405.458 2.493 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccc(Cl)cc3)CC2)cc1 ZINC000036226843 569113894 /nfs/dbraw/zinc/11/38/94/569113894.db2.gz YHFZXZOCYXIWMV-UHFFFAOYSA-N 0 0 421.950 2.271 50 0 HEAARN CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCC1 ZINC000006762920 569114428 /nfs/dbraw/zinc/11/44/28/569114428.db2.gz FMKQEODPDRTFOG-QGZVFWFLSA-N 0 0 416.927 2.245 50 0 HEAARN O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2nccnc21)Nc1ccccc1 ZINC000064887564 569115056 /nfs/dbraw/zinc/11/50/56/569115056.db2.gz QOVRGAJJCOKMQF-UHFFFAOYSA-N 0 0 421.844 2.294 50 0 HEAARN CCc1ccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N(C)C)ccc32)cc1 ZINC000064889306 569115689 /nfs/dbraw/zinc/11/56/89/569115689.db2.gz URKFKYSEGMJCEN-UHFFFAOYSA-N 0 0 401.492 2.273 50 0 HEAARN CCc1ccccc1NC(=O)CCn1nnc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000064889305 569115701 /nfs/dbraw/zinc/11/57/01/569115701.db2.gz YTCIQSHPMAPIAX-UHFFFAOYSA-N 0 0 401.492 2.273 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)ncn2CCC(=O)NCc1cccnc1 ZINC000064889020 569115732 /nfs/dbraw/zinc/11/57/32/569115732.db2.gz WAWJBOCDYVMAJN-UHFFFAOYSA-N 0 0 415.519 2.168 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1 ZINC000036254080 569120066 /nfs/dbraw/zinc/12/00/66/569120066.db2.gz VGVALMNMRXJQFZ-UHFFFAOYSA-N 0 0 417.531 2.339 50 0 HEAARN Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000006789735 569124012 /nfs/dbraw/zinc/12/40/12/569124012.db2.gz AHZHPPFZSXAGQJ-UHFFFAOYSA-N 0 0 410.442 2.185 50 0 HEAARN Cc1ccc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)s1 ZINC000006790709 569124564 /nfs/dbraw/zinc/12/45/64/569124564.db2.gz NCBBNOQSGSSOAH-UHFFFAOYSA-N 0 0 412.475 2.349 50 0 HEAARN COCCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CCN(c3ccc(F)cc3)C[C@@H]12 ZINC000169679406 569126780 /nfs/dbraw/zinc/12/67/80/569126780.db2.gz XGHJOWSZRCFWNH-IRLDBZIGSA-N 0 0 413.493 2.464 50 0 HEAARN O=C(Cn1nc(S(=O)(=O)c2ccccc2)ccc1=O)NCc1ccccc1Cl ZINC000064943090 569127635 /nfs/dbraw/zinc/12/76/35/569127635.db2.gz IFSOYQNZOQARQD-UHFFFAOYSA-N 0 0 417.874 2.046 50 0 HEAARN 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Cc1nn(C(=O)c2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCCCCC1 ZINC000016976245 569269956 /nfs/dbraw/zinc/26/99/56/569269956.db2.gz AHMQLPKTWZFHNJ-UHFFFAOYSA-N 0 0 405.476 2.482 50 0 HEAARN COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)NCc3ccc(C)cc3)n2)cc1 ZINC000017041394 569272244 /nfs/dbraw/zinc/27/22/44/569272244.db2.gz XLKKEUQFMDZGNZ-UHFFFAOYSA-N 0 0 406.442 2.129 50 0 HEAARN COc1ccc(CNC(=O)c2cn(C)c3c2[nH]c(=O)n(-c2ccc(C)cc2)c3=O)cc1 ZINC000017052045 569272627 /nfs/dbraw/zinc/27/26/27/569272627.db2.gz VVKSTUOCOPYMPL-UHFFFAOYSA-N 0 0 418.453 2.265 50 0 HEAARN O=C(NCCS(=O)(=O)N1CCSCC1)[C@H]1C[C@H]1c1c(F)cccc1Cl ZINC000170635826 569277447 /nfs/dbraw/zinc/27/74/47/569277447.db2.gz XPETYOVQNZYCPW-NEPJUHHUSA-N 0 0 406.932 2.077 50 0 HEAARN COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N32)cc1 ZINC000002094138 569280808 /nfs/dbraw/zinc/28/08/08/569280808.db2.gz MYZKESBEHPSPFW-RXVVDRJESA-N 0 0 403.438 2.269 50 0 biogenic HEAARN O=C1CN(CCO)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(Cl)cc3)N12 ZINC000002098266 569281133 /nfs/dbraw/zinc/28/11/33/569281133.db2.gz IYZOBDABGSEJFT-RXVVDRJESA-N 0 0 409.873 2.499 50 0 biogenic HEAARN O=C(CCSCCN1C(=O)c2ccccc2C1=O)NC(=O)NCc1ccccc1 ZINC000027183669 569286229 /nfs/dbraw/zinc/28/62/29/569286229.db2.gz VVZXRTWYVJIEKW-UHFFFAOYSA-N 0 0 411.483 2.432 50 0 HEAARN CCOC(=O)C1=C(N)Oc2c3ccccc3oc(=O)c2[C@@]12c1ccccc1NC2=O ZINC000002139146 569287577 /nfs/dbraw/zinc/28/75/77/569287577.db2.gz SEHYZBRPWQNYQW-QFIPXVFZSA-N 0 0 404.378 2.157 50 0 HEAARN CC[C@H](C)[C@@H](CO)NC(=O)CCC(=O)N1CCN(c2nsc3ccccc32)CC1 ZINC000252478891 569288823 /nfs/dbraw/zinc/28/88/23/569288823.db2.gz AWUSCBOWBYWKPM-DOTOQJQBSA-N 0 0 418.563 2.248 50 0 HEAARN Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)CSCc2ccccc2)CC1 ZINC000252478937 569288872 /nfs/dbraw/zinc/28/88/72/569288872.db2.gz AXRKKMJQYIMGHW-UHFFFAOYSA-N 0 0 422.576 2.183 50 0 HEAARN CC(C)C[C@@H](NC(=O)C[C@H]1NC(=O)N(Cc2ccco2)C1=O)c1nnc2ccccn21 ZINC000252536220 569292788 /nfs/dbraw/zinc/29/27/88/569292788.db2.gz HWWSZGIHGBBNGW-HZPDHXFCSA-N 0 0 424.461 2.241 50 0 HEAARN O=C(CC[C@H]1NC(=O)N(Cc2ccccc2)C1=O)NCCc1nc2ccccc2[nH]1 ZINC000252550150 569294202 /nfs/dbraw/zinc/29/42/02/569294202.db2.gz SAXMPLLLDWIMSC-GOSISDBHSA-N 0 0 405.458 2.327 50 0 HEAARN COc1ccc(CN(C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1F ZINC000007607240 569295236 /nfs/dbraw/zinc/29/52/36/569295236.db2.gz CVFJVQJVTCYGJT-UHFFFAOYSA-N 0 0 405.495 2.312 50 0 HEAARN Cc1nnc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1C1CC1 ZINC000007617879 569296141 /nfs/dbraw/zinc/29/61/41/569296141.db2.gz ZFXRADWAIVESES-MRXNPFEDSA-N 0 0 406.533 2.234 50 0 HEAARN CCNC(=O)[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1 ZINC000007644114 569298347 /nfs/dbraw/zinc/29/83/47/569298347.db2.gz RKZBCAMZSLTSCL-OAHLLOKOSA-N 0 0 403.504 2.075 50 0 HEAARN COCCNC(=O)CCN(CCOC)C(=O)c1csc(Nc2cccc(C)c2)n1 ZINC000037426427 569298549 /nfs/dbraw/zinc/29/85/49/569298549.db2.gz OOGPBDRNBMSRJJ-UHFFFAOYSA-N 0 0 420.535 2.436 50 0 HEAARN COc1cccc(C(=O)/N=c2\sc(C)c(C)n2CC(=O)NC[C@H]2CCCO2)c1 ZINC000037428066 569298747 /nfs/dbraw/zinc/29/87/47/569298747.db2.gz DDPAKMSPFVOCIA-SLNYWTKHSA-N 0 0 403.504 2.211 50 0 HEAARN O=C(CSc1ccc2c(c1)OCCCO2)NN1C(=O)NC2(CCCCC2)C1=O ZINC000007699115 569301137 /nfs/dbraw/zinc/30/11/37/569301137.db2.gz XCIQFPXPPCDOAT-UHFFFAOYSA-N 0 0 405.476 2.226 50 0 HEAARN Cc1cc(Br)ccc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000007709305 569301762 /nfs/dbraw/zinc/30/17/62/569301762.db2.gz MLCBASBQLZUZMA-UHFFFAOYSA-N 0 0 405.295 2.206 50 0 HEAARN COc1ccc(Cl)cc1N1CCN(c2ncc(C(=O)NC3CC3)c(OC)n2)CC1 ZINC000037523963 569303764 /nfs/dbraw/zinc/30/37/64/569303764.db2.gz HXUCQYDIRMQOQR-UHFFFAOYSA-N 0 0 417.897 2.366 50 0 HEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)c1 ZINC000007735711 569304761 /nfs/dbraw/zinc/30/47/61/569304761.db2.gz CBKANYRQESFOHO-UHFFFAOYSA-N 0 0 417.414 2.467 50 0 HEAARN C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O ZINC000007738051 569305613 /nfs/dbraw/zinc/30/56/13/569305613.db2.gz IXBYVNDQCQGJCB-QHCPKHFHSA-N 0 0 421.453 2.396 50 0 HEAARN CCn1c(=O)c2c(ncn2Cc2ccc(C(=O)OC)cc2)n(-c2ccc(F)cc2)c1=O ZINC000037559153 569306684 /nfs/dbraw/zinc/30/66/84/569306684.db2.gz PFSACXNPAOLCQL-UHFFFAOYSA-N 0 0 422.416 2.343 50 0 HEAARN Cc1ccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)n2)cc1 ZINC000007759996 569307331 /nfs/dbraw/zinc/30/73/31/569307331.db2.gz BNWFFZUUBGWMQG-UHFFFAOYSA-N 0 0 414.487 2.290 50 0 HEAARN C[C@@H](Sc1nnc(C2CC2)n1C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000007778544 569308934 /nfs/dbraw/zinc/30/89/34/569308934.db2.gz QZYSXQAULVWVBB-MRVPVSSYSA-N 0 0 413.425 2.345 50 0 HEAARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cn2ccccc2=O)cc1 ZINC000007780226 569309573 /nfs/dbraw/zinc/30/95/73/569309573.db2.gz OEYWNZOADJVBHH-UHFFFAOYSA-N 0 0 411.483 2.308 50 0 HEAARN O=C(CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(F)cc1 ZINC000007785198 569310382 /nfs/dbraw/zinc/31/03/82/569310382.db2.gz DIVAJDGFTHDHTP-UHFFFAOYSA-N 0 0 418.490 2.463 50 0 HEAARN CCNC(=O)[C@@H](C)NC(=O)COc1ccc(Br)cc1Br ZINC000007890249 569315384 /nfs/dbraw/zinc/31/53/84/569315384.db2.gz NOGSAUMRNMODBF-MRVPVSSYSA-N 0 0 408.090 2.231 50 0 HEAARN CCOC(=O)COc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1OC ZINC000252669999 569319240 /nfs/dbraw/zinc/31/92/40/569319240.db2.gz JGUDTDWJFDHOCZ-UHFFFAOYSA-N 0 0 410.451 2.407 50 0 HEAARN CCCCn1c(CCC(=O)N[C@H](C)COC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000027470049 569323968 /nfs/dbraw/zinc/32/39/68/569323968.db2.gz IZRBROZZCREWFC-OAHLLOKOSA-N 0 0 424.567 2.170 50 0 HEAARN COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(SC)cc4)sc3nc2=O)cc1 ZINC000002257575 569324829 /nfs/dbraw/zinc/32/48/29/569324829.db2.gz XMDZRIWZRFEWHC-PDGQHHTCSA-N 0 0 423.519 2.380 50 0 HEAARN CC[C@@H]1CN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CC(C)C)CCO1 ZINC000253397696 569365406 /nfs/dbraw/zinc/36/54/06/569365406.db2.gz RDBCSBPMNLGGKJ-QGZVFWFLSA-N 0 0 421.567 2.467 50 0 HEAARN CC(C)C[C@@H](NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn21 ZINC000253403838 569365788 /nfs/dbraw/zinc/36/57/88/569365788.db2.gz HMQQGLUQQQWNDO-SJORKVTESA-N 0 0 420.473 2.074 50 0 biogenic HEAARN COC(=O)[C@]1(c2ccccc2)CCN(C(=O)c2cc(N3CCNC3=O)ccc2F)C1 ZINC000253419157 569367685 /nfs/dbraw/zinc/36/76/85/569367685.db2.gz ASSMPHRQWSHZOA-JOCHJYFZSA-N 0 0 411.433 2.312 50 0 HEAARN CNS(=O)(=O)N1CCN(C(=O)Nc2ccc(SC(C)(C)C)cc2C)CC1 ZINC000253424384 569367941 /nfs/dbraw/zinc/36/79/41/569367941.db2.gz FGGGFPQRNYEPPQ-UHFFFAOYSA-N 0 0 400.570 2.499 50 0 HEAARN COC(=O)[C@]1(C(F)(F)F)N=C(c2ccc(Cl)cc2)OC(N2CCOCC2)=N1 ZINC000002301046 569372226 /nfs/dbraw/zinc/37/22/26/569372226.db2.gz AKOIHZGGBPWEKS-HNNXBMFYSA-N 0 0 405.760 2.237 50 0 HEAARN COc1cc(C(=O)OCc2nc3ccccc3[n+]([O-])c2C(C)=O)cc(OC)c1OC ZINC000002344381 569376599 /nfs/dbraw/zinc/37/65/99/569376599.db2.gz BPARUCFACMZFGZ-UHFFFAOYSA-N 0 0 412.398 2.454 50 0 HEAARN CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1cc(OC)c2c(c1OC)OCO2 ZINC000253496590 569381990 /nfs/dbraw/zinc/38/19/90/569381990.db2.gz TWCCZOMLXZJDTH-SECBINFHSA-N 0 0 417.370 2.151 50 0 HEAARN COC(=O)c1c(C(=O)NCc2ccccc2)ncn1C[C@@H](O)COc1ccccc1 ZINC000002447401 569401910 /nfs/dbraw/zinc/40/19/10/569401910.db2.gz MSBAVOSCDPTMNN-QGZVFWFLSA-N 0 0 409.442 2.040 50 0 HEAARN COCCNc1nc(SC)nc2c1cnn2CCNC(=O)Cc1cccs1 ZINC000013010409 569407246 /nfs/dbraw/zinc/40/72/46/569407246.db2.gz XEQBKWCNSLJLPL-UHFFFAOYSA-N 0 0 406.537 2.027 50 0 HEAARN COc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1Br ZINC000013029183 569407492 /nfs/dbraw/zinc/40/74/92/569407492.db2.gz BBIFKWZVSUINDF-UHFFFAOYSA-N 0 0 420.219 2.423 50 0 HEAARN CCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)s1 ZINC000013096177 569408870 /nfs/dbraw/zinc/40/88/70/569408870.db2.gz NSYBNAZSSJHQPZ-UHFFFAOYSA-N 0 0 422.532 2.343 50 0 HEAARN COC(=O)c1c(C)c(C)sc1NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1 ZINC000013108627 569409144 /nfs/dbraw/zinc/40/91/44/569409144.db2.gz SGDFXKOIACZONG-UHFFFAOYSA-N 0 0 417.447 2.002 50 0 HEAARN O=S(=O)(c1ccc(F)cc1)[C@H]1CS(=O)(=O)C[C@@H]1NCCC1=CCCCC1 ZINC000013371430 569412913 /nfs/dbraw/zinc/41/29/13/569412913.db2.gz IYUGOWPLQMYHBF-ROUUACIJSA-N 0 0 401.525 2.245 50 0 HEAARN Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(F)cc2)ccc1F ZINC000013371826 569413012 /nfs/dbraw/zinc/41/30/12/569413012.db2.gz UULGPGVMSKXDEV-ROUUACIJSA-N 0 0 415.483 2.002 50 0 HEAARN COC(=O)c1ccccc1NC(=O)CNc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000007956777 569414185 /nfs/dbraw/zinc/41/41/85/569414185.db2.gz YSUGVSCSTKKREJ-UHFFFAOYSA-N 0 0 417.487 2.308 50 0 HEAARN CNC(=O)c1cc(O[C@@H]2CCCN(C(=O)[C@H](C)Cc3c(C)noc3C)C2)ccn1 ZINC000328591818 569415133 /nfs/dbraw/zinc/41/51/33/569415133.db2.gz PCDSILHNUOOWKY-CXAGYDPISA-N 0 0 400.479 2.295 50 0 HEAARN COCC(=O)N1NC(c2ccccc2)=C[C@@H]1c1ccc(NS(C)(=O)=O)c(C)c1 ZINC000328600592 569416374 /nfs/dbraw/zinc/41/63/74/569416374.db2.gz YWXMLDXZYZLFNR-LJQANCHMSA-N 0 0 401.488 2.442 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)cc1 ZINC000007960116 569419917 /nfs/dbraw/zinc/41/99/17/569419917.db2.gz HNIOMCJNBJCGFJ-UHFFFAOYSA-N 0 0 412.471 2.192 50 0 HEAARN CN(C)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1 ZINC000019361346 569420447 /nfs/dbraw/zinc/42/04/47/569420447.db2.gz DRCUEMVVBPWNBZ-UHFFFAOYSA-N 0 0 413.497 2.087 50 0 HEAARN CCCCS(=O)(=O)N1CCC(C(=O)N2C[C@H](C)C(=O)Nc3ccccc32)CC1 ZINC000078869215 569420945 /nfs/dbraw/zinc/42/09/45/569420945.db2.gz OEBPMNRQBKEZRS-HNNXBMFYSA-N 0 0 407.536 2.450 50 0 HEAARN CN(C)[C@](C)(C(=O)NCCS(=O)(=O)N1CCc2ccccc21)c1ccc(F)cc1 ZINC000078903247 569421505 /nfs/dbraw/zinc/42/15/05/569421505.db2.gz HADVVHHDKYUCJZ-NRFANRHFSA-N 0 0 419.522 2.111 50 0 HEAARN COc1ccc(N2C[C@@H](C(=O)NCCc3nnc(-c4ccccc4)o3)CC2=O)cc1 ZINC000078976143 569422754 /nfs/dbraw/zinc/42/27/54/569422754.db2.gz NBDLTANYDYDQDO-INIZCTEOSA-N 0 0 406.442 2.457 50 0 HEAARN Cc1nccn1-c1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1 ZINC000079048596 569425287 /nfs/dbraw/zinc/42/52/87/569425287.db2.gz QQAUNSSWJJIMDP-ZDUSSCGKSA-N 0 0 424.482 2.446 50 0 HEAARN COC(=O)C1(NCc2cc(=O)oc3cc(C)c(C(C)C)cc23)CCS(=O)(=O)CC1 ZINC000079099707 569427373 /nfs/dbraw/zinc/42/73/73/569427373.db2.gz JYNNIMSJIUXBOK-UHFFFAOYSA-N 0 0 421.515 2.435 50 0 HEAARN CCc1n[nH]c(=O)c(CNS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)c1CC ZINC000079110970 569428130 /nfs/dbraw/zinc/42/81/30/569428130.db2.gz CSSWEOFIUCWCQE-UHFFFAOYSA-N 0 0 405.307 2.262 50 0 HEAARN Cc1cc(C)nc(N2CCC(C(=O)N3CCN(CCc4ccccn4)CC3)CC2)n1 ZINC000079476914 569431498 /nfs/dbraw/zinc/43/14/98/569431498.db2.gz ZTOZXZSEEOICPT-UHFFFAOYSA-N 0 0 408.550 2.092 50 0 HEAARN O=c1nc2nc(NCc3ccc4c(c3)OCO4)[nH]cc-2c(=O)n1-c1cccc(F)c1 ZINC000067263745 571062187 /nfs/dbraw/zinc/06/21/87/571062187.db2.gz NSGGPLXHLVCRPL-UHFFFAOYSA-N 0 0 407.361 2.361 50 0 HEAARN NC(=O)c1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NC[C@H]2CCCO2)cc1 ZINC000067298552 571072661 /nfs/dbraw/zinc/07/26/61/571072661.db2.gz RSKOVGZJRJJVNY-JUZPYSENSA-N 0 0 407.426 2.379 50 0 HEAARN O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@H]2C[C@@H]2c2cccs2)CC1 ZINC000038730557 571075137 /nfs/dbraw/zinc/07/51/37/571075137.db2.gz WFWTXIJDADDMDX-IRXDYDNUSA-N 0 0 407.499 2.417 50 0 HEAARN O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cccs2)CC1 ZINC000038730556 571075175 /nfs/dbraw/zinc/07/51/75/571075175.db2.gz WFWTXIJDADDMDX-DLBZAZTESA-N 0 0 407.499 2.417 50 0 HEAARN O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)NCc1ccccc1F ZINC000067317110 571076102 /nfs/dbraw/zinc/07/61/02/571076102.db2.gz UGSUTIIQXDDJDM-UHFFFAOYSA-N 0 0 401.467 2.299 50 0 HEAARN O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)NCCc1cccs1 ZINC000067317093 571076229 /nfs/dbraw/zinc/07/62/29/571076229.db2.gz XPXSYJLPUYCLMT-UHFFFAOYSA-N 0 0 403.533 2.264 50 0 HEAARN COc1ccc(-c2cc3nn(CC(=O)NCc4ccccc4F)c(=O)n3c(C)n2)cc1 ZINC000067319435 571076631 /nfs/dbraw/zinc/07/66/31/571076631.db2.gz DNHHNPPPDPDVND-UHFFFAOYSA-N 0 0 421.432 2.331 50 0 HEAARN C[C@]1(c2ccco2)NC(=O)N(CC(=O)N2CCS[C@@H]2c2ccccc2F)C1=O ZINC000008546676 571077648 /nfs/dbraw/zinc/07/76/48/571077648.db2.gz WVFBWSFROVIVQS-VQIMIIECSA-N 0 0 403.435 2.460 50 0 HEAARN COc1cccc(CNC(=O)CCn2c(=O)c3cccn3c3cccnc32)c1OC ZINC000008588949 571084878 /nfs/dbraw/zinc/08/48/78/571084878.db2.gz YRZGPMCGZVMDBT-UHFFFAOYSA-N 0 0 406.442 2.373 50 0 HEAARN CC(C)Oc1ccc(CNC(=O)c2cnc3sc(N4CCCC4)nn3c2=O)cc1 ZINC000008603366 571090900 /nfs/dbraw/zinc/09/09/00/571090900.db2.gz SARHLGZZESELAS-UHFFFAOYSA-N 0 0 413.503 2.468 50 0 HEAARN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)NCC(=O)Nc1cccc(CC)c1 ZINC000008607598 571092646 /nfs/dbraw/zinc/09/26/46/571092646.db2.gz CRJKTXQCCODLBU-UHFFFAOYSA-N 0 0 421.519 2.298 50 0 HEAARN O=C(O[C@@H]1OC(=O)C(Cl)=C1N1CCOCC1)c1ccccc1Br ZINC000008683191 571101274 /nfs/dbraw/zinc/10/12/74/571101274.db2.gz IGIHKGJGLULWMQ-OAHLLOKOSA-N 0 0 402.628 2.271 50 0 HEAARN CN(Cc1nc2ccccc2s1)C(=O)CSc1nnnn1C[C@H]1CCCO1 ZINC000008724404 571107782 /nfs/dbraw/zinc/10/77/82/571107782.db2.gz XYEXYIRWWFTTHQ-GFCCVEGCSA-N 0 0 404.521 2.213 50 0 HEAARN COc1ccc2c(c1)CCC[C@]21NC(=O)N([C@H](C)C(=O)NCc2ccccc2)C1=O ZINC000008727679 571108833 /nfs/dbraw/zinc/10/88/33/571108833.db2.gz ZWLWCUJVTNTBPS-CMJOXMDJSA-N 0 0 407.470 2.484 50 0 HEAARN C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cc(-c3ccccc3)on2)C1=O ZINC000008735159 571109722 /nfs/dbraw/zinc/10/97/22/571109722.db2.gz MAPCGTLRISJHCF-NRFANRHFSA-N 0 0 415.413 2.285 50 0 HEAARN CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1OC ZINC000008748921 571111455 /nfs/dbraw/zinc/11/14/55/571111455.db2.gz WDOUJCIDBZZAQC-UHFFFAOYSA-N 0 0 410.467 2.170 50 0 HEAARN COC(=O)C[C@@H](NC(=O)CNC(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1 ZINC000008753052 571112409 /nfs/dbraw/zinc/11/24/09/571112409.db2.gz YPEAOTQEFFMQDO-QGZVFWFLSA-N 0 0 414.458 2.163 50 0 HEAARN CCN(CC)S(=O)(=O)c1c(C)nn(S(=O)(=O)c2ccc(Cl)cc2)c1C ZINC000008755078 571113292 /nfs/dbraw/zinc/11/32/92/571113292.db2.gz ZFRHBAURFNZJGN-UHFFFAOYSA-N 0 0 405.929 2.421 50 0 HEAARN COc1ccc(CN(CCO)C(=O)COc2ccc3ccc(=O)oc3c2)cc1OC ZINC000008764304 571114742 /nfs/dbraw/zinc/11/47/42/571114742.db2.gz ARFGUMOQWHZCJU-UHFFFAOYSA-N 0 0 413.426 2.210 50 0 biogenic HEAARN Cc1oc2cc3oc(=O)c(CC(=O)N[C@H]4C=CS(=O)(=O)C4)c(C)c3cc2c1C ZINC000008764402 571114744 /nfs/dbraw/zinc/11/47/44/571114744.db2.gz ZXFUMABVPVBWPL-ZDUSSCGKSA-N 0 0 401.440 2.434 50 0 biogenic HEAARN CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000008774859 571117854 /nfs/dbraw/zinc/11/78/54/571117854.db2.gz BDVITKWBWQTLQO-KRWDZBQOSA-N 0 0 401.444 2.484 50 0 HEAARN COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccccc3OC)[C@H]4C2=O)c1 ZINC000008880058 571131439 /nfs/dbraw/zinc/13/14/39/571131439.db2.gz ANIUOEFJHVZHBF-IUBSTNSRSA-N 0 0 420.465 2.307 50 0 biogenic HEAARN CCN1CCN(c2ncc3c(ccn(CCc4ccc(OC)c(OC)c4)c3=O)n2)CC1 ZINC000039404019 571132146 /nfs/dbraw/zinc/13/21/46/571132146.db2.gz WSIRHNCOOBQWIY-UHFFFAOYSA-N 0 0 423.517 2.193 50 0 HEAARN O=C(CN1C(=S)N=NC1c1cccs1)Nc1nc(CN2CCOCC2)cs1 ZINC000040043210 571142947 /nfs/dbraw/zinc/14/29/47/571142947.db2.gz SZOVBDGNWRWEOK-UHFFFAOYSA-N 0 0 422.561 2.223 50 0 HEAARN Cc1c(C(=O)N(C)CC(=O)N2CCOCC2)sc2nc(-c3ccco3)nc(C)c12 ZINC000040051500 571145177 /nfs/dbraw/zinc/14/51/77/571145177.db2.gz AWTSPBQCONSSNO-UHFFFAOYSA-N 0 0 414.487 2.499 50 0 HEAARN Cc1cc(NC(=O)CCc2cnn(-c3ccccc3)c2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000040062750 571147595 /nfs/dbraw/zinc/14/75/95/571147595.db2.gz PZLUREKMGDKQSN-SFHVURJKSA-N 0 0 413.503 2.308 50 0 HEAARN CC(C)C(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)CC1 ZINC000040068683 571148929 /nfs/dbraw/zinc/14/89/29/571148929.db2.gz VKMXDTPWODBGCX-AWEZNQCLSA-N 0 0 422.323 2.129 50 0 HEAARN CN(C(=O)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000040074025 571154058 /nfs/dbraw/zinc/15/40/58/571154058.db2.gz PNFAWBSNTNRCIO-SWLSCSKDSA-N 0 0 419.330 2.244 50 0 HEAARN CCn1cnn(CN2CCNC(=O)[C@@H]2c2c(C)nn(-c3ccccc3)c2C)c1=S ZINC000040082988 571156547 /nfs/dbraw/zinc/15/65/47/571156547.db2.gz YMAUOVHYZOXSCS-SFHVURJKSA-N 0 0 411.535 2.367 50 0 HEAARN COC(=O)C1(NC(=O)C2CCN(C(=O)COc3ccccc3)CC2)CCCCC1 ZINC000040086849 571157368 /nfs/dbraw/zinc/15/73/68/571157368.db2.gz JOLDFJDRCZUVCQ-UHFFFAOYSA-N 0 0 402.491 2.296 50 0 HEAARN CCCS(=O)(=O)Nc1cccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)c1 ZINC000040087822 571158409 /nfs/dbraw/zinc/15/84/09/571158409.db2.gz SUSLWNWQGWZENJ-UHFFFAOYSA-N 0 0 406.508 2.093 50 0 HEAARN CCOC(=O)c1ccn(-c2cccc(NC(=O)CNC(=O)Cc3ccccc3)c2)n1 ZINC000040105282 571165907 /nfs/dbraw/zinc/16/59/07/571165907.db2.gz LYFHLPBMDYJYGN-UHFFFAOYSA-N 0 0 406.442 2.346 50 0 HEAARN COc1cn(-c2ccccc2)nc1C(=O)Nc1cccc([C@@]2(C)NC(=O)NC2=O)c1 ZINC000040111103 571169211 /nfs/dbraw/zinc/16/92/11/571169211.db2.gz ZJCGTUZIPDLAFK-OAQYLSRUSA-N 0 0 405.414 2.188 50 0 HEAARN COc1cc(CC(=O)NCc2ccc(N3CCO[C@H](C)C3)nc2)cc(OC)c1OC ZINC000040112398 571170465 /nfs/dbraw/zinc/17/04/65/571170465.db2.gz RECFBABVPSEHMK-OAHLLOKOSA-N 0 0 415.490 2.191 50 0 HEAARN CCOc1ccc(NC(=O)CN2CCCCCCC2=O)cc1S(=O)(=O)N(C)C ZINC000040119566 571175513 /nfs/dbraw/zinc/17/55/13/571175513.db2.gz HHPVSJXFAPUUNB-UHFFFAOYSA-N 0 0 411.524 2.067 50 0 HEAARN CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2nc(C)c(C(=O)OCC)s2)C1 ZINC000040129527 571180626 /nfs/dbraw/zinc/18/06/26/571180626.db2.gz ZUQOECHUHVFVBF-LBPRGKRZSA-N 0 0 403.526 2.019 50 0 HEAARN Cc1c2cc(Cl)ccc2oc1C(=O)N1CCN(C(=O)C(=O)N2CCCC2)CC1 ZINC000040145546 571195844 /nfs/dbraw/zinc/19/58/44/571195844.db2.gz WFINNXDNTVJGOU-UHFFFAOYSA-N 0 0 403.866 2.301 50 0 HEAARN C[C@@H]1CN(c2ccc(NC(=O)NCCNC(=O)c3cccs3)cn2)C[C@H](C)O1 ZINC000040145970 571195898 /nfs/dbraw/zinc/19/58/98/571195898.db2.gz HUPHEAIDIVMSCG-OKILXGFUSA-N 0 0 403.508 2.308 50 0 HEAARN CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)N(C)Cc1ccc(C(=O)NC2CC2)cc1 ZINC000040150846 571199097 /nfs/dbraw/zinc/19/90/97/571199097.db2.gz QZHAIOPNKQCMSV-LJQANCHMSA-N 0 0 421.563 2.132 50 0 HEAARN CN(CCOc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 ZINC000008988269 571206145 /nfs/dbraw/zinc/20/61/45/571206145.db2.gz NAWRAKSRHAXFIW-UHFFFAOYSA-N 0 0 424.954 2.186 50 0 HEAARN Cc1cccc(C)c1OCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000008990923 571206951 /nfs/dbraw/zinc/20/69/51/571206951.db2.gz JJTQCPCMAHWBAJ-FQEVSTJZSA-N 0 0 410.470 2.193 50 0 HEAARN CCc1ccc(NC(=O)Cn2c3cccnc3c(=O)n(Cc3ccccn3)c2=O)cc1 ZINC000009001033 571209426 /nfs/dbraw/zinc/20/94/26/571209426.db2.gz QZGDLOXHOXCVNN-UHFFFAOYSA-N 0 0 415.453 2.203 50 0 HEAARN O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1 ZINC000009001328 571209654 /nfs/dbraw/zinc/20/96/54/571209654.db2.gz LDLQHOCUXDPMRO-UHFFFAOYSA-N 0 0 421.844 2.294 50 0 HEAARN O=C(c1cc(N2CCOCC2)ncn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000245053554 571212647 /nfs/dbraw/zinc/21/26/47/571212647.db2.gz OZVWNKXZIMVSEI-UHFFFAOYSA-N 0 0 421.423 2.294 50 0 HEAARN COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)NCCc1ccccc1 ZINC000009034052 571213002 /nfs/dbraw/zinc/21/30/02/571213002.db2.gz QNMMIFOXYUEYML-KSFYIVLOSA-N 0 0 424.453 2.223 50 0 biogenic HEAARN COc1ccc(CCNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3ccccc32)cc1OC ZINC000009034129 571213034 /nfs/dbraw/zinc/21/30/34/571213034.db2.gz ZZMNXGUTEAPNEO-HTAPYJJXSA-N 0 0 424.453 2.223 50 0 biogenic HEAARN COc1ccc(NC(=O)CN2CCC(C(=O)NCc3cccnc3)CC2)c(OC)c1 ZINC000009070795 571218562 /nfs/dbraw/zinc/21/85/62/571218562.db2.gz MQUAHHOPXUUERJ-UHFFFAOYSA-N 0 0 412.490 2.066 50 0 HEAARN COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N[C@H](C)CN1CCCC1=O ZINC000069351742 571222175 /nfs/dbraw/zinc/22/21/75/571222175.db2.gz PEXINZJHNWEANJ-CJNGLKHVSA-N 0 0 407.898 2.080 50 0 HEAARN Nn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1n[nH]c2c1CCC2 ZINC000009110337 571222796 /nfs/dbraw/zinc/22/27/96/571222796.db2.gz QWHVEIIRVINPIV-UHFFFAOYSA-N 0 0 407.862 2.394 50 0 HEAARN COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c1 ZINC000009124130 571225981 /nfs/dbraw/zinc/22/59/81/571225981.db2.gz HWHMAONTTXTLTD-UHFFFAOYSA-N 0 0 421.432 2.244 50 0 HEAARN C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2cc(F)ccc2F)C1=O ZINC000009125253 571226269 /nfs/dbraw/zinc/22/62/69/571226269.db2.gz ZEUYNTWOJYHKCG-HXUWFJFHSA-N 0 0 417.368 2.142 50 0 HEAARN O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1 ZINC000069514084 571228662 /nfs/dbraw/zinc/22/86/62/571228662.db2.gz FKQLJBLFPLWTKI-UHFFFAOYSA-N 0 0 416.441 2.381 50 0 HEAARN CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC(F)F)cc1 ZINC000009138387 571229846 /nfs/dbraw/zinc/22/98/46/571229846.db2.gz SXHBHTJOYRTOHA-AWEZNQCLSA-N 0 0 421.400 2.080 50 0 HEAARN CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC(F)F)cc1 ZINC000009138384 571229859 /nfs/dbraw/zinc/22/98/59/571229859.db2.gz SXHBHTJOYRTOHA-CQSZACIVSA-N 0 0 421.400 2.080 50 0 HEAARN O=C(NC[C@H](O)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000009184380 571234752 /nfs/dbraw/zinc/23/47/52/571234752.db2.gz NBXCRQOYDBKEON-APWZRJJASA-N 0 0 406.479 2.076 50 0 HEAARN CCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc1 ZINC000009226860 571238982 /nfs/dbraw/zinc/23/89/82/571238982.db2.gz WKFCZHHROIHTAT-UHFFFAOYSA-N 0 0 424.461 2.331 50 0 HEAARN COC(=O)c1nn(C[C@@H](O)COc2c(C)cccc2C)c(=O)c2noc(C3CC3)c21 ZINC000069740569 571242238 /nfs/dbraw/zinc/24/22/38/571242238.db2.gz CFNCTXCYQXWDQY-CQSZACIVSA-N 0 0 413.430 2.105 50 0 HEAARN CCc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccnc4)nc(C)n3n2)cc1 ZINC000009251959 571242600 /nfs/dbraw/zinc/24/26/00/571242600.db2.gz HDXFIBYDMUCKCW-UHFFFAOYSA-N 0 0 402.458 2.140 50 0 HEAARN CCn1c2ccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2[nH]c(=O)c1=O ZINC000009255788 571243524 /nfs/dbraw/zinc/24/35/24/571243524.db2.gz IXAYYZFLPRCKGK-QGZVFWFLSA-N 0 0 421.453 2.458 50 0 HEAARN CCc1nnc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2C)s1 ZINC000009289978 571245438 /nfs/dbraw/zinc/24/54/38/571245438.db2.gz SMJBISPNCPLFRP-UHFFFAOYSA-N 0 0 404.477 2.356 50 0 HEAARN Cc1noc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3cccc(C)c3C)c2=O)n1 ZINC000009319884 571247941 /nfs/dbraw/zinc/24/79/41/571247941.db2.gz RIZZOTXPIMDKKR-UHFFFAOYSA-N 0 0 419.441 2.158 50 0 HEAARN Cc1cc(Br)ccc1NC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O ZINC000009337111 571249397 /nfs/dbraw/zinc/24/93/97/571249397.db2.gz BYMQXNZJIUQQQK-UHFFFAOYSA-N 0 0 415.247 2.205 50 0 HEAARN CCNC(=O)CNC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 ZINC000009338680 571249626 /nfs/dbraw/zinc/24/96/26/571249626.db2.gz ZDHSFTGWNIZAFE-UHFFFAOYSA-N 0 0 424.379 2.253 50 0 HEAARN 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CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(-c4ccco4)nn3)C2)CC1 ZINC000023143022 132478498 /nfs/dbraw/zinc/47/84/98/132478498.db2.gz SAGPFPZNNAYJDJ-MRXNPFEDSA-N 0 0 413.478 2.254 50 0 HEAARN C[C@H](OC(=O)CCn1nnc2ccccc2c1=O)C(=O)N1CCCc2ccccc21 ZINC000026417293 132489463 /nfs/dbraw/zinc/48/94/63/132489463.db2.gz ZRIOCDHBVNCLPR-HNNXBMFYSA-N 0 0 406.442 2.093 50 0 HEAARN O=C(CN1C(=O)COc2cc(Br)ccc21)NCc1ccc2c(c1)OCO2 ZINC000031729422 132498808 /nfs/dbraw/zinc/49/88/08/132498808.db2.gz GOQWASZAAKUTGP-UHFFFAOYSA-N 0 0 419.231 2.220 50 0 HEAARN Cc1ccc(C(=O)N2CCN(c3c(C)n(-c4ccccc4)c(=O)n(C)c3=O)CC2)cc1 ZINC000032999390 132499590 /nfs/dbraw/zinc/49/95/90/132499590.db2.gz VIFAYNSKUOSORK-UHFFFAOYSA-N 0 0 418.497 2.115 50 0 HEAARN Cc1cccc(N2CCN(C(=O)CN3c4ccccc4C(=O)N(C)CC3=O)CC2)c1C ZINC000033086275 132503374 /nfs/dbraw/zinc/50/33/74/132503374.db2.gz ZYESHQQDANGSNC-UHFFFAOYSA-N 0 0 420.513 2.071 50 0 HEAARN C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2CC(=O)N1CCCC1 ZINC000035428901 132801911 /nfs/dbraw/zinc/80/19/11/132801911.db2.gz DUQNRJDQKWHIOX-INIZCTEOSA-N 0 0 419.547 2.151 50 0 HEAARN CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1 ZINC000015360418 518351290 /nfs/dbraw/zinc/35/12/90/518351290.db2.gz VFLHUFUJMOGFAR-UHFFFAOYSA-N 0 0 420.462 2.310 50 0 HEAARN CC(=O)N1C[C@H](C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc21 ZINC000032808971 519635829 /nfs/dbraw/zinc/63/58/29/519635829.db2.gz RYLZGNHFNNASQB-BFUOFWGJSA-N 0 0 402.472 2.081 50 0 HEAARN CC(=O)N[C@@H]1[C@H](OCc2ccc3ccccc3c2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O ZINC000247971457 519691290 /nfs/dbraw/zinc/69/12/90/519691290.db2.gz YNCSHLXKHJPHEP-NXNFSMPISA-N 0 0 401.459 2.098 50 0 biogenic HEAARN CC(=O)Nc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1 ZINC000041098132 519724240 /nfs/dbraw/zinc/72/42/40/519724240.db2.gz IQNUERZJZIBGNV-GDBMZVCRSA-N 0 0 408.458 2.141 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c1 ZINC000032071051 519742373 /nfs/dbraw/zinc/74/23/73/519742373.db2.gz YDQBEBBNNWOZDV-INIZCTEOSA-N 0 0 424.413 2.027 50 0 HEAARN CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000032102363 519819429 /nfs/dbraw/zinc/81/94/29/519819429.db2.gz SRAZLNQODYEZBF-JSGCOSHPSA-N 0 0 422.334 2.443 50 0 HEAARN CC(C)c1ccccc1NC(=O)CCSc1nc2c(n1C)n(C)c(=O)n(C)c2=O ZINC000033299845 519844526 /nfs/dbraw/zinc/84/45/26/519844526.db2.gz VDTUJTWRIVEHLY-UHFFFAOYSA-N 0 0 415.519 2.215 50 0 HEAARN CC(C)n1ncc2cc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)cnc21 ZINC000032845048 520085569 /nfs/dbraw/zinc/08/55/69/520085569.db2.gz OKXSEMFXKKERDB-OAQYLSRUSA-N 0 0 406.446 2.418 50 0 HEAARN CCCOc1ccccc1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 ZINC000072446660 520475320 /nfs/dbraw/zinc/47/53/20/520475320.db2.gz JDXQLIYHJYLGFP-GOSISDBHSA-N 0 0 411.568 2.043 50 0 HEAARN CCCCNC(=O)CN1CCN(C[C@H](O)COc2ccc(Cl)cc2Cl)CC1 ZINC000032771809 520618464 /nfs/dbraw/zinc/61/84/64/520618464.db2.gz XNNZJUFNULVUEF-INIZCTEOSA-N 0 0 418.365 2.267 50 0 HEAARN CCOc1ccc(-c2nc(C)c(C(=O)N3CCC4(CC3)NC(=O)NC4=O)s2)cc1 ZINC000032318868 520814868 /nfs/dbraw/zinc/81/48/68/520814868.db2.gz DSUHCNYCDVTULJ-UHFFFAOYSA-N 0 0 414.487 2.331 50 0 HEAARN CCOC(=O)N1CCN([C@@H]2CCCN(C(=O)CCc3ccc4c(c3)OCO4)C2)CC1 ZINC000020598582 520960488 /nfs/dbraw/zinc/96/04/88/520960488.db2.gz ALHKNVGRIOYNBY-GOSISDBHSA-N 0 0 417.506 2.113 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)CCOc2ccccc2Cl)C1 ZINC000032825675 521116690 /nfs/dbraw/zinc/11/66/90/521116690.db2.gz TWWYOTNQKCXXLD-CQSZACIVSA-N 0 0 404.916 2.171 50 0 HEAARN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 ZINC000020578029 521397345 /nfs/dbraw/zinc/39/73/45/521397345.db2.gz FNXKRPSDMIIZGG-UHFFFAOYSA-N 0 0 419.547 2.325 50 0 HEAARN CCN(Cc1nc(-c2cccs2)no1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000032879605 521445525 /nfs/dbraw/zinc/44/55/25/521445525.db2.gz CEUDSWMQSFBYIV-UHFFFAOYSA-N 0 0 424.486 2.305 50 0 HEAARN CCOc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O ZINC000000887022 521510893 /nfs/dbraw/zinc/51/08/93/521510893.db2.gz DQKAZBWZCRMPKO-UHFFFAOYSA-N 0 0 417.531 2.200 50 0 HEAARN CCOC(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5cc(C)on5)C(=O)[C@@H]24)O3)c1 ZINC000042711823 521543653 /nfs/dbraw/zinc/54/36/53/521543653.db2.gz BHVPIWQSEUYNDZ-FCQWJQKHSA-N 0 0 423.425 2.085 50 0 HEAARN CCOC(=O)c1cccc(OC[C@H](O)CN2CCN(C(=O)c3cccs3)CC2)c1 ZINC000032843153 521547390 /nfs/dbraw/zinc/54/73/90/521547390.db2.gz ZUGPITPQBWBEAV-QGZVFWFLSA-N 0 0 418.515 2.123 50 0 HEAARN CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCC[C@@H]3c3cccc(OC)c3)cnc21 ZINC000032908437 521615058 /nfs/dbraw/zinc/61/50/58/521615058.db2.gz QEYQEYOXCGRJTC-GOSISDBHSA-N 0 0 408.458 2.481 50 0 HEAARN COC(=O)c1ccc(OC)cc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000000984242 522141474 /nfs/dbraw/zinc/14/14/74/522141474.db2.gz VOEZFUXDFFXSPM-UHFFFAOYSA-N 0 0 402.422 2.349 50 0 HEAARN COC(=O)c1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c32)cc1 ZINC000031812297 522174256 /nfs/dbraw/zinc/17/42/56/522174256.db2.gz ORDOSZASDPHHBH-CYBMUJFWSA-N 0 0 403.402 2.108 50 0 HEAARN CNS(=O)(=O)c1cc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)n(C)c1 ZINC000032843462 522264332 /nfs/dbraw/zinc/26/43/32/522264332.db2.gz OMPKLARFEDUHLU-UHFFFAOYSA-N 0 0 418.544 2.338 50 0 HEAARN CNS(=O)(=O)c1cccc(NC(=O)C(=O)N[C@H]2CC(C)(C)Cc3oc(C)cc32)c1 ZINC000041896626 522305752 /nfs/dbraw/zinc/30/57/52/522305752.db2.gz FMLXWPYSJACMDW-INIZCTEOSA-N 0 0 419.503 2.265 50 0 HEAARN CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)cc1 ZINC000032860082 522428805 /nfs/dbraw/zinc/42/88/05/522428805.db2.gz NTMXUUNIUSHEFH-OAHLLOKOSA-N 0 0 402.520 2.205 50 0 HEAARN COC(=O)c1sccc1S(=O)(=O)N1CCC(C(=O)Nc2nccs2)CC1 ZINC000044226990 522448674 /nfs/dbraw/zinc/44/86/74/522448674.db2.gz ALCSACLVKRSTHO-UHFFFAOYSA-N 0 0 415.518 2.031 50 0 HEAARN CN(CC(=O)Nc1nc(CN2CCCC2)cs1)S(=O)(=O)c1cccs1 ZINC000032719538 522523074 /nfs/dbraw/zinc/52/30/74/522523074.db2.gz GNJJUXRXHXTKRI-UHFFFAOYSA-N 0 0 400.551 2.060 50 0 HEAARN CCc1nn2c(nnc3c2ccn(NC(=O)COC)c3=O)c1-c1ccc(Cl)cc1 ZINC000040395947 522716219 /nfs/dbraw/zinc/71/62/19/522716219.db2.gz JHFKHLQLSJXXHF-UHFFFAOYSA-N 0 0 412.837 2.039 50 0 HEAARN COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2ccc3ncccc3c2)o1 ZINC000096232430 522907546 /nfs/dbraw/zinc/90/75/46/522907546.db2.gz GUHBVDSBKGAYBH-SFHVURJKSA-N 0 0 424.453 2.421 50 0 HEAARN COC(=O)CCCNC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)ccc1OC ZINC000032124511 523023357 /nfs/dbraw/zinc/02/33/57/523023357.db2.gz VNENVYDQPMUVLC-IBGZPJMESA-N 0 0 402.451 2.037 50 0 biogenic HEAARN COc1cc2ncn(CCC(=O)Nc3ccc4c(c3)OCCO4)c(=O)c2cc1OC ZINC000032104938 523071234 /nfs/dbraw/zinc/07/12/34/523071234.db2.gz HBZPFQPOOVUQHR-UHFFFAOYSA-N 0 0 411.414 2.214 50 0 HEAARN CCn1c2ccccc2nc1NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000032826788 523287634 /nfs/dbraw/zinc/28/76/34/523287634.db2.gz MMVHIWXUPBCVRL-UHFFFAOYSA-N 0 0 413.503 2.491 50 0 HEAARN COCCCN1C(=O)c2ccc(C(=O)Nc3nnc([C@H]4CCCO4)s3)cc2C1=O ZINC000031812910 523294782 /nfs/dbraw/zinc/29/47/82/523294782.db2.gz JFTQESBTHWSJFW-CQSZACIVSA-N 0 0 416.459 2.274 50 0 HEAARN COC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OC)cc1 ZINC000041157424 523575771 /nfs/dbraw/zinc/57/57/71/523575771.db2.gz QNAKSWKKKBLIRS-SJORKVTESA-N 0 0 410.536 2.251 50 0 HEAARN COCCNC(=O)CCNC(=O)c1nc(SCc2ccccc2)ncc1Cl ZINC000041155303 523889724 /nfs/dbraw/zinc/88/97/24/523889724.db2.gz SPNFXKHUNQLTFG-UHFFFAOYSA-N 0 0 408.911 2.305 50 0 HEAARN CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc(OCCOC)nc1 ZINC000072304702 524105322 /nfs/dbraw/zinc/10/53/22/524105322.db2.gz NVYROJLRQJRIBO-SFHVURJKSA-N 0 0 411.462 2.067 50 0 HEAARN Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)c1 ZINC000020177643 524128294 /nfs/dbraw/zinc/12/82/94/524128294.db2.gz HXTSLJKHEAELER-UHFFFAOYSA-N 0 0 414.531 2.005 50 0 HEAARN C[C@@H]1CCCC[C@H]1NC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 ZINC000032862564 524169658 /nfs/dbraw/zinc/16/96/58/524169658.db2.gz VBUXSLRXILEDNX-VQIMIIECSA-N 0 0 409.552 2.227 50 0 HEAARN COc1cccc([C@]2(C)NC(=O)N(NC(=O)CN3CCCc4cc(C)ccc43)C2=O)c1 ZINC000032836163 524192017 /nfs/dbraw/zinc/19/20/17/524192017.db2.gz BVJLOUBOPYUEAT-QHCPKHFHSA-N 0 0 422.485 2.255 50 0 HEAARN Cc1cccc(C(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)c1 ZINC000032776085 524209126 /nfs/dbraw/zinc/20/91/26/524209126.db2.gz TWLYVVSXHMOLEJ-RTBURBONSA-N 0 0 423.513 2.394 50 0 HEAARN Cc1cccc(C(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)c1 ZINC000032776084 524209414 /nfs/dbraw/zinc/20/94/14/524209414.db2.gz TWLYVVSXHMOLEJ-MOPGFXCFSA-N 0 0 423.513 2.394 50 0 HEAARN Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)c1 ZINC000000893894 524404430 /nfs/dbraw/zinc/40/44/30/524404430.db2.gz BMIRVEQGWMTKGU-UHFFFAOYSA-N 0 0 401.532 2.418 50 0 HEAARN COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2N)c1 ZINC000020575014 524867396 /nfs/dbraw/zinc/86/73/96/524867396.db2.gz QJGXUNZXMMIGOT-UHFFFAOYSA-N 0 0 424.461 2.385 50 0 HEAARN COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2N)c1 ZINC000020575012 524868732 /nfs/dbraw/zinc/86/87/32/524868732.db2.gz OVCWGANJCGPALE-UHFFFAOYSA-N 0 0 424.461 2.385 50 0 HEAARN C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1ccncc1 ZINC000072404288 525030545 /nfs/dbraw/zinc/03/05/45/525030545.db2.gz ZYVBTAGVDUWXOA-HNNXBMFYSA-N 0 0 401.898 2.272 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)N2CCN(Cc3csc4ccccc34)CC2)C[C@@H](C)O1 ZINC000032895770 525043607 /nfs/dbraw/zinc/04/36/07/525043607.db2.gz FLYJKUJMOBYBLF-HZPDHXFCSA-N 0 0 409.577 2.373 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C[C@@H](C)O1 ZINC000032895390 525044101 /nfs/dbraw/zinc/04/41/01/525044101.db2.gz LLNNEDOONQKNFL-ZIAGYGMSSA-N 0 0 407.458 2.181 50 0 HEAARN COc1ccc(S(=O)(=O)NCCNC(=O)N(C)Cc2cccc(Cl)c2)cc1 ZINC000032803118 525057563 /nfs/dbraw/zinc/05/75/63/525057563.db2.gz XOTDRUCNRRGZTM-UHFFFAOYSA-N 0 0 411.911 2.469 50 0 HEAARN Cc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)nc(C(C)C)n1 ZINC000032811102 525080660 /nfs/dbraw/zinc/08/06/60/525080660.db2.gz JQEGAFVSOVKIHH-UHFFFAOYSA-N 0 0 402.520 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C[C@]12CCC(=O)N1[C@H](C(=O)OCCCCN1C(=O)c3ccccc3C1=O)CS2 ZINC000032945008 525343960 /nfs/dbraw/zinc/34/39/60/525343960.db2.gz OINCHQQPTYHPSQ-YWZLYKJASA-N 0 0 402.472 2.060 50 0 HEAARN C[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCCS(=O)(=O)Cc1ccccc1 ZINC000041657588 525351997 /nfs/dbraw/zinc/35/19/97/525351997.db2.gz ITPMRGGDGZCRIU-CQSZACIVSA-N 0 0 408.907 2.190 50 0 HEAARN COc1ccc([C@H](CNC(=O)c2ccc3c(c2)CCO3)N2CCOCC2)cc1OC ZINC000031898314 525359117 /nfs/dbraw/zinc/35/91/17/525359117.db2.gz GDKMMJGSBLIQLT-IBGZPJMESA-N 0 0 412.486 2.442 50 0 HEAARN Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2cn(Cc3ccccc3)nn2)c1C ZINC000032900451 525390259 /nfs/dbraw/zinc/39/02/59/525390259.db2.gz RSIOQQVBGZBYAS-UHFFFAOYSA-N 0 0 413.503 2.446 50 0 HEAARN COc1ccc([C@H]2CCCN2C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1OC ZINC000032895133 525409978 /nfs/dbraw/zinc/40/99/78/525409978.db2.gz CKLNUUMHEXNOFR-QGZVFWFLSA-N 0 0 409.442 2.483 50 0 HEAARN COc1cccc(C(=O)NCCNC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c1 ZINC000032803056 525815551 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/nfs/dbraw/zinc/32/84/47/557328447.db2.gz LYZWXARLFZPZLN-UHFFFAOYSA-N 0 0 407.463 2.474 50 0 HEAARN CCOC(=O)CSc1nc2ccc(I)cc2c(=O)n1C ZINC000002236434 557329921 /nfs/dbraw/zinc/32/99/21/557329921.db2.gz VDQBBXKUVLSPJF-UHFFFAOYSA-N 0 0 404.229 2.193 50 0 HEAARN COC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000002251283 557331378 /nfs/dbraw/zinc/33/13/78/557331378.db2.gz QJYKSDGDVKZCRK-HWPZZCPQSA-N 0 0 404.444 2.442 50 0 HEAARN CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)o2)n1 ZINC000002349813 557339303 /nfs/dbraw/zinc/33/93/03/557339303.db2.gz YEVDZZSSVACMAI-UHFFFAOYSA-N 0 0 405.461 2.425 50 0 HEAARN C[C@@H](CN1CCN(c2ccccc2)C(=O)C1=O)C(=O)NCc1ccc(F)cc1F ZINC000046158792 557345241 /nfs/dbraw/zinc/34/52/41/557345241.db2.gz SFRNGMJYWRPJJQ-AWEZNQCLSA-N 0 0 401.413 2.093 50 0 HEAARN NS(=O)(=O)c1ccc(CCN2C(=O)c3ccccc3[C@]2(O)Cc2ccccc2)cc1 ZINC000002484169 557351700 /nfs/dbraw/zinc/35/17/00/557351700.db2.gz NYZPSHAVRFGBCJ-HSZRJFAPSA-N 0 0 422.506 2.420 50 0 HEAARN COC(=O)c1nn(-c2ccc(OC)cc2)c(I)c1C(=O)OC ZINC000002529428 557354681 /nfs/dbraw/zinc/35/46/81/557354681.db2.gz WMSDZJUOGFTCIA-UHFFFAOYSA-N 0 0 416.171 2.059 50 0 HEAARN CCNC(=O)N1CCc2nc(N3CCN(c4ccc(C)cc4)CC3)nc(N(C)C)c2C1 ZINC000034676807 557364204 /nfs/dbraw/zinc/36/42/04/557364204.db2.gz FGYXGFSPMRLUHM-UHFFFAOYSA-N 0 0 423.565 2.265 50 0 HEAARN CCCNC(=O)c1coc(CN2CCN(Cc3cc(OC)ccc3OC)CC2)n1 ZINC000034678149 557365975 /nfs/dbraw/zinc/36/59/75/557365975.db2.gz ALHBRYNOBNRJAJ-UHFFFAOYSA-N 0 0 402.495 2.149 50 0 HEAARN COCCn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2ccc(F)cc2)c1=O ZINC000034693630 557376287 /nfs/dbraw/zinc/37/62/87/557376287.db2.gz ODIPMMZTBIKGAZ-UHFFFAOYSA-N 0 0 412.396 2.322 50 0 HEAARN Cc1ccccc1-n1c2ncn(CC(=O)C(C)(C)C)c2c(=O)n(C[C@H]2CCCO2)c1=O ZINC000034694327 557378068 /nfs/dbraw/zinc/37/80/68/557378068.db2.gz NTJIBVHYAGOYIS-MRXNPFEDSA-N 0 0 424.501 2.452 50 0 HEAARN C[C@@H](CNC(=O)c1cc2ccccc2oc1=O)NC(=O)c1cc2ccccc2oc1=O ZINC000002772856 557383983 /nfs/dbraw/zinc/38/39/83/557383983.db2.gz RMDRXTQWGHTJPQ-ZDUSSCGKSA-N 0 0 418.405 2.448 50 0 HEAARN CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)nc1C ZINC000002783628 557387195 /nfs/dbraw/zinc/38/71/95/557387195.db2.gz GUAPUFQMPXGYKR-UHFFFAOYSA-N 0 0 404.477 2.335 50 0 HEAARN COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000002841358 557401076 /nfs/dbraw/zinc/40/10/76/557401076.db2.gz RPZJPARVPQCOMW-UHFFFAOYSA-N 0 0 408.476 2.280 50 0 HEAARN COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(C)(=O)=O)cc1OC ZINC000002851140 557404635 /nfs/dbraw/zinc/40/46/35/557404635.db2.gz AJMRVTVTKSAEGR-UHFFFAOYSA-N 0 0 400.403 2.387 50 0 HEAARN CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000002857061 557407686 /nfs/dbraw/zinc/40/76/86/557407686.db2.gz GBHJBWQHDYDWEB-UHFFFAOYSA-N 0 0 408.476 2.410 50 0 HEAARN CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1 ZINC000002870374 557414708 /nfs/dbraw/zinc/41/47/08/557414708.db2.gz DFXUZIRCIZCTBD-UHFFFAOYSA-N 0 0 407.561 2.349 50 0 HEAARN COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000002884880 557421562 /nfs/dbraw/zinc/42/15/62/557421562.db2.gz CBJZLEGZUUNTMD-UHFFFAOYSA-N 0 0 406.460 2.049 50 0 HEAARN COCCCNC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000003004555 557440448 /nfs/dbraw/zinc/44/04/48/557440448.db2.gz KSQBYFSQBQXVNK-UHFFFAOYSA-N 0 0 408.495 2.478 50 0 HEAARN COc1ccc([C@H]2[C@H](S(=O)(=O)NCc3ccccc3F)CON2C)cc1OC ZINC000034738851 557449461 /nfs/dbraw/zinc/44/94/61/557449461.db2.gz VBPTURRYYJMEOP-MOPGFXCFSA-N 0 0 410.467 2.249 50 0 HEAARN O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1Cl ZINC000034857742 557477918 /nfs/dbraw/zinc/47/79/18/557477918.db2.gz NWMCBRMMSYMAEW-LJQANCHMSA-N 0 0 415.877 2.263 50 0 HEAARN COc1cc(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)ccc1OCC(=O)N1CCOCC1 ZINC000034867715 557478585 /nfs/dbraw/zinc/47/85/85/557478585.db2.gz WUSPYDMGPHPJMD-LZLYRXPVSA-N 0 0 404.507 2.487 50 0 HEAARN COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1S(=O)(=O)N1CCOCC1 ZINC000003608388 557494314 /nfs/dbraw/zinc/49/43/14/557494314.db2.gz JYFBOENFMCYCKY-UHFFFAOYSA-N 0 0 412.414 2.247 50 0 HEAARN NC(=O)C1CCN([C@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1 ZINC000003671536 557497729 /nfs/dbraw/zinc/49/77/29/557497729.db2.gz WWOQJYBDFRQEGK-ZDUSSCGKSA-N 0 0 403.788 2.188 50 0 HEAARN CCOC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CC ZINC000004301399 557537635 /nfs/dbraw/zinc/53/76/35/557537635.db2.gz BDGZLQXSNRMVIX-UHFFFAOYSA-N 0 0 412.899 2.302 50 0 HEAARN CCC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1 ZINC000004520341 557563170 /nfs/dbraw/zinc/56/31/70/557563170.db2.gz GSWJTGVIGVHIIS-UHFFFAOYSA-N 0 0 401.488 2.182 50 0 HEAARN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)c1ccccc1 ZINC000004555530 557567435 /nfs/dbraw/zinc/56/74/35/557567435.db2.gz ZIKPDYMIDSSLLQ-HNNXBMFYSA-N 0 0 400.818 2.259 50 0 HEAARN O=C(N/C(=C\c1cccnc1)C(=O)N1CCOCC1)c1cccc(Br)c1 ZINC000004567342 557568528 /nfs/dbraw/zinc/56/85/28/557568528.db2.gz ZRNLNPDLUKNXTM-BOPFTXTBSA-N 0 0 416.275 2.474 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3C(=O)C[C@@]21C ZINC000004655340 557576309 /nfs/dbraw/zinc/57/63/09/557576309.db2.gz MOVRKLZUVNCBIP-GSPQZTPGSA-N 0 0 400.471 2.337 50 0 biogenic HEAARN O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 ZINC000004694953 557582103 /nfs/dbraw/zinc/58/21/03/557582103.db2.gz FZGFHIBLQPORBP-LJQANCHMSA-N 0 0 402.516 2.215 50 0 HEAARN CCn1c(SCC(=O)N2CCC(C(N)=O)CC2)nnc1-c1ccc(Cl)cc1 ZINC000004736739 557589124 /nfs/dbraw/zinc/58/91/24/557589124.db2.gz VBPINQBRTHQQAA-UHFFFAOYSA-N 0 0 407.927 2.434 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccnc3)C2)cc1C ZINC000004759852 557595490 /nfs/dbraw/zinc/59/54/90/557595490.db2.gz KCXUYLIGLSCJJF-KRWDZBQOSA-N 0 0 403.504 2.116 50 0 HEAARN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1 ZINC000004809107 557599506 /nfs/dbraw/zinc/59/95/06/557599506.db2.gz AKJCQONWGLMWEJ-GOSISDBHSA-N 0 0 404.488 2.470 50 0 HEAARN Cc1ccc2[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)C3)nc2c1 ZINC000004912731 557613075 /nfs/dbraw/zinc/61/30/75/557613075.db2.gz ZTWDZAJIEWYTRU-UHFFFAOYSA-N 0 0 416.528 2.454 50 0 HEAARN CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(C)cc3)c2N)cc1 ZINC000004971861 557618662 /nfs/dbraw/zinc/61/86/62/557618662.db2.gz KVEYZMOLYRFNHL-UHFFFAOYSA-N 0 0 408.462 2.136 50 0 HEAARN CC1=C(NC(=S)NC(=O)CC[C@@H]2C[C@@H](C)OC2=O)C(=O)N(c2ccccc2)[C@H]1C ZINC000005013820 557625486 /nfs/dbraw/zinc/62/54/86/557625486.db2.gz XUIZJDIWFMFJTC-VHDGCEQUSA-N 0 0 415.515 2.418 50 0 HEAARN Cc1ccsc1C(=O)N1CCN(c2ncccc2C(=O)NC[C@H]2CCCO2)CC1 ZINC000022651656 557637022 /nfs/dbraw/zinc/63/70/22/557637022.db2.gz GBODYEMBWOTDKL-MRXNPFEDSA-N 0 0 414.531 2.323 50 0 HEAARN COc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1 ZINC000006741247 557718436 /nfs/dbraw/zinc/71/84/36/557718436.db2.gz KFOQHVFYUUWNLB-UHFFFAOYSA-N 0 0 405.476 2.242 50 0 HEAARN CCn1nc(C)c(CN(C)C(=O)c2nn(C)cc2I)c1C ZINC000002770999 557760441 /nfs/dbraw/zinc/76/04/41/557760441.db2.gz QEKCCANNMVJLLY-UHFFFAOYSA-N 0 0 401.252 2.130 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(CC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002802104 557763040 /nfs/dbraw/zinc/76/30/40/557763040.db2.gz BCLUMDNSRCXGGK-GTENMVSRSA-N 0 0 422.510 2.015 50 0 HEAARN O=C(OCCNC1=NS(=O)(=O)c2ccccc21)c1ccccc1Br ZINC000002842649 557768219 /nfs/dbraw/zinc/76/82/19/557768219.db2.gz RPHCJEWCMBZXRW-UHFFFAOYSA-N 0 0 409.261 2.345 50 0 HEAARN O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CC(=O)N(C2CCCC2)C1 ZINC000008234648 557777227 /nfs/dbraw/zinc/77/72/27/557777227.db2.gz MHZVVTMLXXLMFW-OAHLLOKOSA-N 0 0 405.520 2.201 50 0 HEAARN CCCC1C(=O)N=C(Sc2cc(O)n(-c3cc(OC)ccc3OC)c2O)NC1=O ZINC000008578986 557795654 /nfs/dbraw/zinc/79/56/54/557795654.db2.gz IHOBPUJYFPFKOX-CQSZACIVSA-N 0 0 419.459 2.282 50 0 HEAARN CC[C@H](C(=O)N1CCN(C(=O)C2CC2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 ZINC000008745447 557804745 /nfs/dbraw/zinc/80/47/45/557804745.db2.gz AXQWVBIMQJCPIL-MRXNPFEDSA-N 0 0 402.886 2.025 50 0 HEAARN O=C(Nc1nccs1)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O ZINC000008895591 557813407 /nfs/dbraw/zinc/81/34/07/557813407.db2.gz QTRMVQSBOYQDKR-UHFFFAOYSA-N 0 0 418.390 2.203 50 0 HEAARN CCOC(=O)CN(Cc1ccccc1)C(=O)CSc1nnnn1-c1ccccc1 ZINC000009026479 557819938 /nfs/dbraw/zinc/81/99/38/557819938.db2.gz KUAKBZYSNASPSP-UHFFFAOYSA-N 0 0 411.487 2.346 50 0 HEAARN CCc1nc2sc([C@H](c3cccc(F)c3)[NH+]3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853750 557840511 /nfs/dbraw/zinc/84/05/11/557840511.db2.gz DMEJHGVRTYNBKN-HNNXBMFYSA-N 0 0 403.483 2.485 50 0 HEAARN Cc1cccc(NC(=O)[C@@H]2C=C([O-])NC(N3CCN(c4ccccc4F)CC3)=[NH+]2)c1 ZINC000009426349 557842712 /nfs/dbraw/zinc/84/27/12/557842712.db2.gz WSGKQDIMMBHNMB-SFHVURJKSA-N 0 0 409.465 2.139 50 0 HEAARN Cc1cccc(OCC(=O)N2CCNC(=O)[C@@H]2CC(=O)OCc2ccccc2)c1C ZINC000009814405 557850027 /nfs/dbraw/zinc/85/00/27/557850027.db2.gz XEWNSTMDHLZJKC-IBGZPJMESA-N 0 0 410.470 2.143 50 0 HEAARN O=C(Cc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1 ZINC000004323182 557851501 /nfs/dbraw/zinc/85/15/01/557851501.db2.gz RCZSXOSKZWESOH-UHFFFAOYSA-N 0 0 421.950 2.151 50 0 HEAARN CN1CCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CC3CCCCC3)C2=O)CC1 ZINC000019742917 558263265 /nfs/dbraw/zinc/26/32/65/558263265.db2.gz SFBLOUIBCLXCAT-DEOSSOPVSA-N 0 0 411.546 2.428 50 0 HEAARN CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)Cn1nnnc1CN1CCCCCC1 ZINC000011664152 558267545 /nfs/dbraw/zinc/26/75/45/558267545.db2.gz VVRQVITUCVFCQP-UHFFFAOYSA-N 0 0 408.510 2.098 50 0 HEAARN O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCC[C@@H](O)C1 ZINC000011788805 558276892 /nfs/dbraw/zinc/27/68/92/558276892.db2.gz XZNFEYOLVJAHMB-UZLBHIALSA-N 0 0 424.419 2.238 50 0 HEAARN CC1CCN(Cc2nnnn2CC(=O)N2CCC3(C=Cc4ccccc43)CC2)CC1 ZINC000011816510 558279892 /nfs/dbraw/zinc/27/98/92/558279892.db2.gz SBRPSZXJIYNYTJ-UHFFFAOYSA-N 0 0 406.534 2.492 50 0 HEAARN Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCCN2CCOCC2)cc1 ZINC000019781766 558281075 /nfs/dbraw/zinc/28/10/75/558281075.db2.gz MKJAUSDWIYNKED-PGMHBOJBSA-N 0 0 411.477 2.353 50 0 HEAARN COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2cccnc2)c(C)c1C ZINC000011821308 558284458 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2.254 50 0 HEAARN COc1ccc(CN2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)cc1F ZINC000023737574 559179513 /nfs/dbraw/zinc/17/95/13/559179513.db2.gz OVBDCSBRNBGFOS-UHFFFAOYSA-N 0 0 406.479 2.196 50 0 HEAARN O=C(CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O)NCc1ccc(F)cc1 ZINC000035527486 559187083 /nfs/dbraw/zinc/18/70/83/559187083.db2.gz UFDHSWALYXJDJE-UHFFFAOYSA-N 0 0 418.856 2.472 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)Cn2c(=O)c(C)c(C)nc2-n2nc(C)cc2C)cc1 ZINC000004853437 559191789 /nfs/dbraw/zinc/19/17/89/559191789.db2.gz LYNYOEUCLVEMAE-UHFFFAOYSA-N 0 0 423.473 2.478 50 0 HEAARN COc1ccc(/C=C(/NC(=O)c2cccc(Br)c2)C(=O)NCCO)cc1 ZINC000033446440 559193253 /nfs/dbraw/zinc/19/32/53/559193253.db2.gz RCZIMVXLKAWASU-GZTJUZNOSA-N 0 0 419.275 2.337 50 0 HEAARN C[C@@H](CNC(=O)/C=C/c1ccc2c(c1)OCO2)NC(=O)/C=C\c1ccc2c(c1)OCO2 ZINC000033456481 559194114 /nfs/dbraw/zinc/19/41/14/559194114.db2.gz DLAHVXNNXYACGF-AVFGSMBHSA-N 0 0 422.437 2.492 50 0 HEAARN COc1ccc(NC(=O)CNS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000004880266 559196308 /nfs/dbraw/zinc/19/63/08/559196308.db2.gz IHVLRMKWBHGHOT-UHFFFAOYSA-N 0 0 405.295 2.436 50 0 HEAARN Cn1c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2n(C)c(=O)c1=O ZINC000004885246 559196846 /nfs/dbraw/zinc/19/68/46/559196846.db2.gz ALLUHPFQMRETHK-UHFFFAOYSA-N 0 0 413.377 2.057 50 0 HEAARN COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nonc43)C2)cc1 ZINC000004909373 559201324 /nfs/dbraw/zinc/20/13/24/559201324.db2.gz AOCMHLPWBXUNFF-ZDUSSCGKSA-N 0 0 416.459 2.271 50 0 HEAARN COc1ccc(NC(=O)[C@H]2CC(=O)NC(N3CCN(c4cccc(C)c4)CC3)=N2)cc1 ZINC000004915008 559203345 /nfs/dbraw/zinc/20/33/45/559203345.db2.gz SIVLAAYZGUCVFS-HXUWFJFHSA-N 0 0 421.501 2.009 50 0 HEAARN Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccc(C)cc2)c(=O)n3C)n1C[C@H]1CCCO1 ZINC000004912386 559203931 /nfs/dbraw/zinc/20/39/31/559203931.db2.gz YHKCDNMDBCYZSK-GOSISDBHSA-N 0 0 421.501 2.302 50 0 HEAARN CCOC(=O)N1CCN2c3cc(Cl)ccc3CC3(C(=O)OC(C)(C)OC3=O)[C@H]2C1 ZINC000004915590 559204075 /nfs/dbraw/zinc/20/40/75/559204075.db2.gz ZWDBCYLMIYPISW-OAHLLOKOSA-N 0 0 422.865 2.366 50 0 HEAARN COCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O ZINC000004917618 559204472 /nfs/dbraw/zinc/20/44/72/559204472.db2.gz LMMAXOTZIFGEOH-UHFFFAOYSA-N 0 0 408.433 2.301 50 0 HEAARN Cc1cccnc1NC(=O)[C@H](NS(=O)(=O)c1cccc2nsnc21)C(C)C ZINC000004925442 559207708 /nfs/dbraw/zinc/20/77/08/559207708.db2.gz YZYQLRZOODORPA-CQSZACIVSA-N 0 0 405.505 2.336 50 0 HEAARN CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 ZINC000004930036 559209013 /nfs/dbraw/zinc/20/90/13/559209013.db2.gz XRXFXEZFHQBEQR-KRWDZBQOSA-N 0 0 413.497 2.386 50 0 HEAARN Cc1ccc(C)c(Cn2c(CN3CCCC[C@H]3C)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000004930177 559209199 /nfs/dbraw/zinc/20/91/99/559209199.db2.gz DMUBVARTAGXHLY-QGZVFWFLSA-N 0 0 409.534 2.473 50 0 HEAARN CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1 ZINC000004930583 559209578 /nfs/dbraw/zinc/20/95/78/559209578.db2.gz HULFHPZFAUAYTI-SFHVURJKSA-N 0 0 409.534 2.441 50 0 HEAARN COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000004933679 559211015 /nfs/dbraw/zinc/21/10/15/559211015.db2.gz LJJVBCIIEGXBJJ-UHFFFAOYSA-N 0 0 417.487 2.148 50 0 HEAARN COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C ZINC000004944011 559214593 /nfs/dbraw/zinc/21/45/93/559214593.db2.gz NMBQBYRZDYAYGS-UHFFFAOYSA-N 0 0 420.487 2.042 50 0 HEAARN CC(C)n1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)Cc3cc[nH]n3)c2)n1 ZINC000408521419 559215241 /nfs/dbraw/zinc/21/52/41/559215241.db2.gz SXNWLPLTTJHEPS-UHFFFAOYSA-N 0 0 402.480 2.260 50 0 HEAARN NS(=O)(=O)c1cccc(NC(=O)C2CCC(NC(=O)c3cccc(F)c3)CC2)c1 ZINC000408525390 559215519 /nfs/dbraw/zinc/21/55/19/559215519.db2.gz IVKSGPFSOJUVSC-UHFFFAOYSA-N 0 0 419.478 2.400 50 0 HEAARN COC(=O)c1nnn(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c1C(=O)OC ZINC000004969596 559219463 /nfs/dbraw/zinc/21/94/63/559219463.db2.gz CNKDBZBBGZCLOM-UHFFFAOYSA-N 0 0 410.386 2.282 50 0 HEAARN COc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O ZINC000004971654 559220835 /nfs/dbraw/zinc/22/08/35/559220835.db2.gz MNLXJWSDYOCDLP-UHFFFAOYSA-N 0 0 402.472 2.407 50 0 HEAARN C[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)C1 ZINC000004971714 559220882 /nfs/dbraw/zinc/22/08/82/559220882.db2.gz IFZMKQHNXRADMT-ZDUSSCGKSA-N 0 0 408.549 2.351 50 0 HEAARN CCOc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CCCOC)c2=O)cc1 ZINC000004999974 559226301 /nfs/dbraw/zinc/22/63/01/559226301.db2.gz FPWKUGUMHXDNPO-UHFFFAOYSA-N 0 0 411.458 2.237 50 0 HEAARN COCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc(Cl)cc2)c1=O ZINC000004999984 559226333 /nfs/dbraw/zinc/22/63/33/559226333.db2.gz GBUIOWOQAPSBOA-UHFFFAOYSA-N 0 0 415.877 2.170 50 0 HEAARN COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)cc2)c1=O ZINC000004999968 559226372 /nfs/dbraw/zinc/22/63/72/559226372.db2.gz RGAWZSPYGZLKBA-UHFFFAOYSA-N 0 0 401.850 2.492 50 0 HEAARN CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCCCCC3)ccc21 ZINC000005008548 559227040 /nfs/dbraw/zinc/22/70/40/559227040.db2.gz JEUFROVRCUBFOH-UHFFFAOYSA-N 0 0 421.563 2.493 50 0 HEAARN C[C@@H]1CCCCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000005005514 559227108 /nfs/dbraw/zinc/22/71/08/559227108.db2.gz ZFTRDYCQXUXEPH-KGLIPLIRSA-N 0 0 408.549 2.493 50 0 HEAARN CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000005012795 559228190 /nfs/dbraw/zinc/22/81/90/559228190.db2.gz WYJIMCIXXQFQEO-UHFFFAOYSA-N 0 0 406.489 2.349 50 0 HEAARN CCOC(=O)C1=NN(C(C)=O)[C@]2(CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)C1 ZINC000005023015 559230586 /nfs/dbraw/zinc/23/05/86/559230586.db2.gz ROQGJGJJPFPFKZ-KRWDZBQOSA-N 0 0 412.229 2.167 50 0 HEAARN O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)Nc1cccc(Cl)c1 ZINC000005032251 559231279 /nfs/dbraw/zinc/23/12/79/559231279.db2.gz CMBDAOBWLSJUAI-UHFFFAOYSA-N 0 0 412.812 2.468 50 0 HEAARN O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)Nc1cccc(Cl)c1 ZINC000005032016 559231282 /nfs/dbraw/zinc/23/12/82/559231282.db2.gz UDILYDNNPBFSKM-UHFFFAOYSA-N 0 0 412.812 2.468 50 0 HEAARN Cc1ccc(C)c(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)c1 ZINC000005032221 559231306 /nfs/dbraw/zinc/23/13/06/559231306.db2.gz QDIXQFJESJYTGY-UHFFFAOYSA-N 0 0 406.421 2.431 50 0 HEAARN O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NC1CCCCC1 ZINC000005032464 559231423 /nfs/dbraw/zinc/23/14/23/559231423.db2.gz XRWSXIRXUSPTTM-UHFFFAOYSA-N 0 0 400.870 2.139 50 0 HEAARN CC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(C)cc3)c2=O)cc1 ZINC000005031732 559231883 /nfs/dbraw/zinc/23/18/83/559231883.db2.gz NIWXYMCQLKCIPR-UHFFFAOYSA-N 0 0 416.441 2.186 50 0 HEAARN C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1nccnc1N)c1ccccc1 ZINC000005040471 559233916 /nfs/dbraw/zinc/23/39/16/559233916.db2.gz NDFLLIACIPRHRY-CQSZACIVSA-N 0 0 419.441 2.345 50 0 HEAARN O=C(/C=C\c1ccc2c(c1)OCO2)NCCCNC(=O)/C=C\c1ccc2c(c1)OCO2 ZINC000033715247 559235269 /nfs/dbraw/zinc/23/52/69/559235269.db2.gz IHTAIPWNCZLFKY-XEQVNJCQSA-N 0 0 422.437 2.493 50 0 HEAARN CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000005059417 559238975 /nfs/dbraw/zinc/23/89/75/559238975.db2.gz UBAOEXMQOAPCNH-UHFFFAOYSA-N 0 0 420.487 2.124 50 0 HEAARN CC[C@@H](C)N(C(=O)COC(=O)c1nc(Cl)ccc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000011710751 559245498 /nfs/dbraw/zinc/24/54/98/559245498.db2.gz ZVFWWTAOIUUKFZ-MNOVXSKESA-N 0 0 423.318 2.359 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1 ZINC000005120088 559247615 /nfs/dbraw/zinc/24/76/15/559247615.db2.gz JWLOBFKSGINQFH-UHFFFAOYSA-N 0 0 408.545 2.307 50 0 HEAARN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC1CCCC1 ZINC000005152026 559254116 /nfs/dbraw/zinc/25/41/16/559254116.db2.gz AGMQCRNYHGKKES-UHFFFAOYSA-N 0 0 421.519 2.218 50 0 HEAARN CN(C(=O)Cn1c2ccc(S(=O)(=O)N3CCCC3)cc2oc1=O)C1CCCCC1 ZINC000005152032 559254131 /nfs/dbraw/zinc/25/41/31/559254131.db2.gz WSPOMTBESNRLRH-UHFFFAOYSA-N 0 0 421.519 2.170 50 0 HEAARN O=C(Cn1cnc2sccc2c1=O)Nc1nc2cc3c(cc2s1)OCCO3 ZINC000011751528 559257344 /nfs/dbraw/zinc/25/73/44/559257344.db2.gz GQFSAGAMJJPZEB-UHFFFAOYSA-N 0 0 400.441 2.478 50 0 HEAARN Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1nccs1 ZINC000011758348 559257758 /nfs/dbraw/zinc/25/77/58/559257758.db2.gz LYNAYCIMSUCQQP-UHFFFAOYSA-N 0 0 418.529 2.427 50 0 HEAARN COc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)NC3CCCCC3)CC2=O)c(OC)c1 ZINC000011833069 559260891 /nfs/dbraw/zinc/26/08/91/559260891.db2.gz KPKUWXPYNMICLD-GJZGRUSLSA-N 0 0 418.490 2.437 50 0 HEAARN CC(=O)c1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1 ZINC000011858301 559263148 /nfs/dbraw/zinc/26/31/48/559263148.db2.gz OKDHRUKEDVOTTC-UHFFFAOYSA-N 0 0 422.484 2.065 50 0 HEAARN O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 ZINC000011904489 559266065 /nfs/dbraw/zinc/26/60/65/559266065.db2.gz PIEKNIPKKOJVBH-UHFFFAOYSA-N 0 0 400.865 2.207 50 0 HEAARN NC(=O)c1c2c(sc1NC(=O)CSc1nc3c(c(=O)[nH]1)CCCC3)CCCC2 ZINC000011905516 559266383 /nfs/dbraw/zinc/26/63/83/559266383.db2.gz RXSVBENRVOKYOZ-UHFFFAOYSA-N 0 0 418.544 2.419 50 0 HEAARN COc1cccc(CC(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)c1 ZINC000064526085 559276781 /nfs/dbraw/zinc/27/67/81/559276781.db2.gz OQOSMUVJCPWVAW-UHFFFAOYSA-N 0 0 422.485 2.027 50 0 HEAARN Cc1nn(C)c2c1[C@@H](c1c(C)nn([C@@]3(C)CCS(=O)(=O)C3)c1C)SCC(=O)N2 ZINC000061719276 559293622 /nfs/dbraw/zinc/29/36/22/559293622.db2.gz QMEKPHRXFODZAL-AEFFLSMTSA-N 0 0 423.564 2.500 50 0 HEAARN COc1ccc2cnn(CC(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)c2c1OC ZINC000061720731 560536753 /nfs/dbraw/zinc/53/67/53/560536753.db2.gz VCCBKBGDZPASRU-SFHVURJKSA-N 0 0 409.442 2.014 50 0 HEAARN Cc1noc(C)c1CN1CC[NH+](C[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)[O-])CC1 ZINC000061721758 560537971 /nfs/dbraw/zinc/53/79/71/560537971.db2.gz OTCCTZPKIMYMOB-MRXNPFEDSA-N 0 0 418.469 2.278 50 0 HEAARN C[C@@H](OC(=O)[C@H](C)NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000005230044 560546571 /nfs/dbraw/zinc/54/65/71/560546571.db2.gz ZWJGPYAWRZVHSO-NWDGAFQWSA-N 0 0 417.849 2.128 50 0 HEAARN Cc1cccc(C)c1NC(=O)CNC(=O)COC(=O)COc1ccc2c(c1)CCC2 ZINC000005241976 560549504 /nfs/dbraw/zinc/54/95/04/560549504.db2.gz KUCHJTVYXNHXMG-UHFFFAOYSA-N 0 0 410.470 2.469 50 0 HEAARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@H](C)c1nc2ccccc2[nH]1 ZINC000206253824 560555479 /nfs/dbraw/zinc/55/54/79/560555479.db2.gz MUSGGDXDSQCGME-TZMCWYRMSA-N 0 0 401.492 2.227 50 0 HEAARN O=C(NCc1ccccc1Cl)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 ZINC000005339713 560567128 /nfs/dbraw/zinc/56/71/28/560567128.db2.gz LHQWKBILABYCFJ-UHFFFAOYSA-N 0 0 407.879 2.135 50 0 HEAARN O=C(COc1ccc2c(c1)occ(-c1ccccc1)c2=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000005346511 560570373 /nfs/dbraw/zinc/57/03/73/560570373.db2.gz YOZMCJNHICAXIJ-OAHLLOKOSA-N 0 0 413.451 2.142 50 0 biogenic HEAARN O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000005347776 560570786 /nfs/dbraw/zinc/57/07/86/560570786.db2.gz JSQZOXIEVZJZGM-CMCWBKRRSA-N 0 0 419.456 2.295 50 0 HEAARN COc1ccc(CCNC(=O)Cn2nc(-c3ccc(OC)c(OC)c3)ccc2=O)cc1 ZINC000005388755 560580270 /nfs/dbraw/zinc/58/02/70/560580270.db2.gz FRYCXODIENLGGD-UHFFFAOYSA-N 0 0 423.469 2.295 50 0 HEAARN CCOC(=O)N1CCN(C(=O)Cn2nc(-c3cccc4ccccc43)ccc2=O)CC1 ZINC000005399811 560583358 /nfs/dbraw/zinc/58/33/58/560583358.db2.gz CZKSGLTWMYUGRY-UHFFFAOYSA-N 0 0 420.469 2.364 50 0 HEAARN COc1cc(-c2ccc(=O)n(CC(=O)NCc3ccccc3)n2)cc(OC)c1OC ZINC000005409364 560583759 /nfs/dbraw/zinc/58/37/59/560583759.db2.gz IHLWGDWPVBIALS-UHFFFAOYSA-N 0 0 409.442 2.253 50 0 HEAARN COC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(C)C ZINC000002066721 560584163 /nfs/dbraw/zinc/58/41/63/560584163.db2.gz JIXJXXDPKZYNSE-OALUTQOASA-N 0 0 408.454 2.208 50 0 HEAARN Cn1c2nc3n(c2c(=O)n(Cc2ccccc2F)c1=O)CCCN3Cc1ccccc1 ZINC000005454109 560589672 /nfs/dbraw/zinc/58/96/72/560589672.db2.gz NEGVDVQTYNQQHZ-UHFFFAOYSA-N 0 0 419.460 2.494 50 0 HEAARN C[C@H](OC(=O)c1ccccc1OC(F)F)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003534990 560596219 /nfs/dbraw/zinc/59/62/19/560596219.db2.gz QLKMILGTJDHILV-JTQLQIEISA-N 0 0 414.386 2.119 50 0 HEAARN C[C@@H](OC(=O)c1ccccc1OC(F)F)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003534991 560596235 /nfs/dbraw/zinc/59/62/35/560596235.db2.gz QLKMILGTJDHILV-SNVBAGLBSA-N 0 0 414.386 2.119 50 0 HEAARN NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)c1 ZINC000005531008 560607071 /nfs/dbraw/zinc/60/70/71/560607071.db2.gz YTDHWVKAJGLCSP-UHFFFAOYSA-N 0 0 403.243 2.436 50 0 HEAARN CCCN(C(=O)Cc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000005578819 560624372 /nfs/dbraw/zinc/62/43/72/560624372.db2.gz ROBFHZLJSTURAH-UHFFFAOYSA-N 0 0 422.485 2.161 50 0 HEAARN Cc1ccc(C)c(OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000005633818 560635131 /nfs/dbraw/zinc/63/51/31/560635131.db2.gz QGMMIIHAVGZXFE-UHFFFAOYSA-N 0 0 404.488 2.342 50 0 HEAARN CCC1(CC)NC(=O)N(CC(=O)N(C)Cc2ccc(OC(F)F)c(OC)c2)C1=O ZINC000008503609 560637398 /nfs/dbraw/zinc/63/73/98/560637398.db2.gz ZYCHSAZNONLLCC-UHFFFAOYSA-N 0 0 413.421 2.366 50 0 HEAARN C[C@@H](OC(=O)CCCN1C(=O)CNC1=O)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000008719309 560637813 /nfs/dbraw/zinc/63/78/13/560637813.db2.gz AOJAKCBMLIPFCG-SECBINFHSA-N 0 0 402.234 2.196 50 0 HEAARN COc1ccc(NC(=O)COc2cccc(C(C)=O)c2)cc1S(=O)(=O)N(C)C ZINC000008724052 560637920 /nfs/dbraw/zinc/63/79/20/560637920.db2.gz RBLNIJHGNKLJQZ-UHFFFAOYSA-N 0 0 406.460 2.166 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccs1 ZINC000008749557 560638236 /nfs/dbraw/zinc/63/82/36/560638236.db2.gz QMCORVZMUUMWHM-UHFFFAOYSA-N 0 0 410.517 2.349 50 0 HEAARN COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000008735846 560638544 /nfs/dbraw/zinc/63/85/44/560638544.db2.gz QHCDWPBFVBGYRU-HZPDHXFCSA-N 0 0 418.515 2.423 50 0 HEAARN COc1ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(C)cc2)cn1 ZINC000017297098 560706240 /nfs/dbraw/zinc/70/62/40/560706240.db2.gz FAEWDDFGDBJWBY-INIZCTEOSA-N 0 0 409.533 2.437 50 0 HEAARN CC(C)(C)OC(=O)NC1CCN(C(=O)C[C@H]2NC(=O)N(c3ccccc3)C2=O)CC1 ZINC000409415047 560723441 /nfs/dbraw/zinc/72/34/41/560723441.db2.gz RYADYUNJUUNTNQ-MRXNPFEDSA-N 0 0 416.478 2.017 50 0 HEAARN CCOc1ccc(NC(=O)COC(=O)c2ccccc2OCC(=O)N(C)C)cc1 ZINC000017835208 560729064 /nfs/dbraw/zinc/72/90/64/560729064.db2.gz CHOMGTLYHJJJEE-UHFFFAOYSA-N 0 0 400.431 2.348 50 0 HEAARN O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000017846937 560729482 /nfs/dbraw/zinc/72/94/82/560729482.db2.gz PIJHWHGLIIJMMN-IBGZPJMESA-N 0 0 420.918 2.318 50 0 HEAARN CCCNc1nnc(SCC(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)s1 ZINC000017886988 560730012 /nfs/dbraw/zinc/73/00/12/560730012.db2.gz JLRFSZLLHXIBAO-UHFFFAOYSA-N 0 0 401.539 2.047 50 0 HEAARN COC(=O)Nc1ccc(S(=O)(=O)NC[C@@](C)(O)Cc2ccc(OC)cc2)cc1 ZINC000206707176 560733113 /nfs/dbraw/zinc/73/31/13/560733113.db2.gz FZRBMVCULSCSKM-IBGZPJMESA-N 0 0 408.476 2.146 50 0 HEAARN CC1=C[C@@](O)(C(F)(F)F)N(C(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)N1 ZINC000006394256 560737115 /nfs/dbraw/zinc/73/71/15/560737115.db2.gz AYVHHKWMBUNXIE-MRXNPFEDSA-N 0 0 414.409 2.196 50 0 HEAARN Cc1ccc(N2C[C@H](C(=O)N3CCC(N4C(=O)CSC4=O)CC3)CC2=O)cc1C ZINC000206980449 560752348 /nfs/dbraw/zinc/75/23/48/560752348.db2.gz YPBRYWXHDCQLOV-OAHLLOKOSA-N 0 0 415.515 2.343 50 0 HEAARN Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nccs1 ZINC000009306288 560758472 /nfs/dbraw/zinc/75/84/72/560758472.db2.gz LDHFXEHTVIIWLH-UHFFFAOYSA-N 0 0 420.495 2.114 50 0 HEAARN COc1cc(OC)cc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)c1 ZINC000100859724 560760280 /nfs/dbraw/zinc/76/02/80/560760280.db2.gz FOTVGKHAIBBOFS-HNENSFHCSA-N 0 0 406.485 2.402 50 0 HEAARN COC(=O)Cn1c2ccc(OC)cc2s/c1=N\C(=O)[C@H]1COc2ccccc2O1 ZINC000100877106 560761226 /nfs/dbraw/zinc/76/12/26/560761226.db2.gz FJSFTKGHYJRFKZ-MODMUFLJSA-N 0 0 414.439 2.152 50 0 HEAARN CCc1nc(-c2c(=O)n(CC(=O)c3ccc(Cl)cc3)c(=O)n3c2CCCC3)no1 ZINC000169764819 560766033 /nfs/dbraw/zinc/76/60/33/560766033.db2.gz TUSKJRJIUSVKKW-UHFFFAOYSA-N 0 0 414.849 2.495 50 0 HEAARN CC(C)NS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc32)c1 ZINC000005672477 560773267 /nfs/dbraw/zinc/77/32/67/560773267.db2.gz IZCZJWXJMLZXKP-UHFFFAOYSA-N 0 0 402.472 2.119 50 0 HEAARN Cc1ccc(COc2ccc(N3CCn4c3nc3c4c(=O)n(C)c(=O)n3C)cc2)cc1 ZINC000011692409 560773452 /nfs/dbraw/zinc/77/34/52/560773452.db2.gz VKXFQTVQTYMVKN-UHFFFAOYSA-N 0 0 417.469 2.473 50 0 HEAARN Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc2c1CCCC2 ZINC000018183712 560781955 /nfs/dbraw/zinc/78/19/55/560781955.db2.gz VKEIGGQUHJCABB-UHFFFAOYSA-N 0 0 403.504 2.177 50 0 HEAARN C[C@H](OC(=O)c1ccccn1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000005693039 560785952 /nfs/dbraw/zinc/78/59/52/560785952.db2.gz SHZZRDPCVUOIFV-AWEZNQCLSA-N 0 0 403.460 2.050 50 0 HEAARN COC(=O)[C@@H]1c2sc(=O)[nH]c2Sc2c(O)n(-c3ccc(Cl)cc3)c(O)c21 ZINC000101174769 560787995 /nfs/dbraw/zinc/78/79/95/560787995.db2.gz NENBHCDKYAJCPI-WCABBAIRSA-N 0 0 410.860 2.010 50 0 HEAARN Cc1ccc(Cl)c2s/c(=N/C(=O)C3CCN(S(C)(=O)=O)CC3)n(C)c21 ZINC000101344944 560793137 /nfs/dbraw/zinc/79/31/37/560793137.db2.gz CDAHHCLAELMJTE-FBMGVBCBSA-N 0 0 401.941 2.301 50 0 HEAARN CCOc1cc(/C=C2\NC(=O)N(CC)C2=O)cc(I)c1O ZINC000101546916 560797122 /nfs/dbraw/zinc/79/71/22/560797122.db2.gz TVOODOLXUUWCCS-POHAHGRESA-N 0 0 402.188 2.308 50 0 HEAARN COc1ccc(-c2[nH]c3c(c2[C@H]2C(=O)Nc4ccccc42)c(=O)n(C)c(=O)n3C)cc1 ZINC000101859199 560803937 /nfs/dbraw/zinc/80/39/37/560803937.db2.gz QQKAXSQGJBZJTO-INIZCTEOSA-N 0 0 416.437 2.325 50 0 HEAARN C[C@@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000102141823 560808129 /nfs/dbraw/zinc/80/81/29/560808129.db2.gz KHPONAHKIUXRND-RWMBFGLXSA-N 0 0 422.384 2.109 50 0 HEAARN C[C@@H](OC(=O)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccc(F)cc1Cl ZINC000102768492 560825204 /nfs/dbraw/zinc/82/52/04/560825204.db2.gz JLHKZZPYKXCGSJ-RTXFEEFZSA-N 0 0 408.813 2.301 50 0 HEAARN O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1 ZINC000102785259 560827546 /nfs/dbraw/zinc/82/75/46/560827546.db2.gz CHQOFRUSHZHYDV-GJZGRUSLSA-N 0 0 414.849 2.348 50 0 HEAARN Cc1cccc(CNc2nc3nc(=O)n(-c4ccc5c(c4)OCO5)c(=O)c-3c[nH]2)c1 ZINC000102911741 560835204 /nfs/dbraw/zinc/83/52/04/560835204.db2.gz FDLPYNFHAFCLIQ-UHFFFAOYSA-N 0 0 403.398 2.118 50 0 HEAARN CCc1ccc(CNc2nc3nc(=O)n(-c4ccc5c(c4)OCO5)c(=O)c-3c[nH]2)cc1 ZINC000102911986 560835343 /nfs/dbraw/zinc/83/53/43/560835343.db2.gz NYIMXBGLUBSRTB-UHFFFAOYSA-N 0 0 417.425 2.372 50 0 HEAARN C[C@H](C(=O)Nc1nc2cc3c(cc2s1)OCCO3)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000102914642 560835361 /nfs/dbraw/zinc/83/53/61/560835361.db2.gz AVWKXSIGJXATLH-WOPDTQHZSA-N 0 0 413.455 2.346 50 0 HEAARN COc1ccccc1NC(=O)[C@@H](C)OC(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000103126035 560838103 /nfs/dbraw/zinc/83/81/03/560838103.db2.gz KKCDOBXJZLSPPF-KFWWJZLASA-N 0 0 402.447 2.131 50 0 HEAARN CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccccc1N1CC[N@H+](CCO)C[C@H]12 ZINC000103899808 560844802 /nfs/dbraw/zinc/84/48/02/560844802.db2.gz BKTKCSYTIZBPQN-LADGPHEKSA-N 0 0 404.514 2.443 50 0 HEAARN C[C@@H]1CCC[C@H](NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)[C@H]1C ZINC000103967858 560845596 /nfs/dbraw/zinc/84/55/96/560845596.db2.gz QEBTYJDMOUGCPN-UWVAXJGDSA-N 0 0 404.530 2.323 50 0 HEAARN COc1cccc(CC(=O)N2CCC[C@]3(C2)NC(=O)N(Cc2ccccc2)C3=O)c1 ZINC000097943897 560850004 /nfs/dbraw/zinc/85/00/04/560850004.db2.gz CETJAYXHALGPCG-HSZRJFAPSA-N 0 0 407.470 2.351 50 0 HEAARN CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2OC)CC1 ZINC000016091743 560858189 /nfs/dbraw/zinc/85/81/89/560858189.db2.gz AAWPYOUKYVYTOC-UHFFFAOYSA-N 0 0 406.298 2.422 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(CC2=NC(=O)N[C@@H](c3ccc(C)cc3)C2C(=O)OC)C1 ZINC000051318322 560858693 /nfs/dbraw/zinc/85/86/93/560858693.db2.gz UILJAMLNYWBFCL-APWZRJJASA-N 0 0 415.490 2.051 50 0 HEAARN CCOC(=O)C1=C(COC(=O)c2ccc(OCc3cscn3)cc2)NC(=O)NC1 ZINC000018346193 560870588 /nfs/dbraw/zinc/87/05/88/560870588.db2.gz BVKCZNCKAZVUFX-UHFFFAOYSA-N 0 0 417.443 2.009 50 0 HEAARN COC(=O)C1=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@]2(c2ccc(Cl)cc2)NN1 ZINC000005750418 560871149 /nfs/dbraw/zinc/87/11/49/560871149.db2.gz YMULZKJFPXVFTC-HRAATJIYSA-N 0 0 411.845 2.474 50 0 HEAARN CS(=O)(=O)NCCNC(=O)c1cc(C2CC2)nc2onc(-c3ccccc3)c21 ZINC000047077637 560880034 /nfs/dbraw/zinc/88/00/34/560880034.db2.gz UERFKNCWGHAJSV-UHFFFAOYSA-N 0 0 400.460 2.046 50 0 HEAARN CC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2ccc(S(=O)(=O)N(C)C)o2)C1=O ZINC000047313490 560886155 /nfs/dbraw/zinc/88/61/55/560886155.db2.gz SDGWVSABDOVNRG-GOSISDBHSA-N 0 0 409.439 2.026 50 0 HEAARN COc1cccc(C(=O)NCCn2ncc3c2ncn(Cc2ccccc2F)c3=O)c1 ZINC000012071536 560888445 /nfs/dbraw/zinc/88/84/45/560888445.db2.gz NQUDHNSPYOJLRX-UHFFFAOYSA-N 0 0 421.432 2.219 50 0 HEAARN COc1ccc(CC(=O)Nc2cc(C3CC3)nn2-c2nc(C)cc(=O)[nH]2)cc1OC ZINC000012123491 560889432 /nfs/dbraw/zinc/88/94/32/560889432.db2.gz GFLUEDQUCMNXMW-UHFFFAOYSA-N 0 0 409.446 2.340 50 0 HEAARN COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)n2C ZINC000012139807 560890062 /nfs/dbraw/zinc/89/00/62/560890062.db2.gz XVJJHBULTGNXPH-VHEBQXMUSA-N 0 0 405.501 2.240 50 0 HEAARN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 ZINC000012200260 560891630 /nfs/dbraw/zinc/89/16/30/560891630.db2.gz YGNDMYUFYCUXLH-UHFFFAOYSA-N 0 0 402.428 2.318 50 0 HEAARN Cc1cccnc1NC(=O)[C@H]1CCCN([C@H](C)C(=O)Nc2sccc2C(N)=O)C1 ZINC000106922165 560894469 /nfs/dbraw/zinc/89/44/69/560894469.db2.gz WTOKRPZHAJEDNN-KGLIPLIRSA-N 0 0 415.519 2.228 50 0 HEAARN COc1cccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5ccccc5[C@@H]4[C@H]3C2=O)c1 ZINC000107168296 560895610 /nfs/dbraw/zinc/89/56/10/560895610.db2.gz FPKXSXQTDHZZSO-BFYDXBDKSA-N 0 0 408.435 2.173 50 0 HEAARN Cc1ccccc1-n1ncc2c1c(=O)n(CC(=O)NC[C@H]1CCCO1)nc2C(C)C ZINC000012229089 560895810 /nfs/dbraw/zinc/89/58/10/560895810.db2.gz DIKMQKNCFAIVRJ-MRXNPFEDSA-N 0 0 409.490 2.309 50 0 HEAARN C[C@@H](CN1CCC[C@@H](C)C1)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000108481288 568418998 /nfs/dbraw/zinc/41/89/98/568418998.db2.gz VGRXGSNZUWUERF-OLZOCXBDSA-N 0 0 408.973 2.142 50 0 HEAARN CC(C)C(=O)N1CCC(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)CC1 ZINC000045434019 568419427 /nfs/dbraw/zinc/41/94/27/568419427.db2.gz XCFXZKPAMJEJCF-UHFFFAOYSA-N 0 0 407.820 2.284 50 0 HEAARN O=c1c2nnn(Cc3cccc(F)c3)c2ncn1Cc1nc(-c2ccc(F)cc2)no1 ZINC000045970985 568423111 /nfs/dbraw/zinc/42/31/11/568423111.db2.gz NNLZANIOMQRONW-UHFFFAOYSA-N 0 0 421.367 2.413 50 0 HEAARN Cc1nn(CCC(=O)NCc2ccco2)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000046004417 568423516 /nfs/dbraw/zinc/42/35/16/568423516.db2.gz ZGHIVXLVPSPLTD-UHFFFAOYSA-N 0 0 408.524 2.220 50 0 HEAARN CCS(=O)(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1 ZINC000046124913 568428406 /nfs/dbraw/zinc/42/84/06/568428406.db2.gz MFLYTOFBPRUARN-NSHDSACASA-N 0 0 424.504 2.048 50 0 HEAARN O=C(c1ccccc1F)N(CCS(=O)(=O)N1CCNCC1)C1CCCCCC1 ZINC000046140780 568430241 /nfs/dbraw/zinc/43/02/41/568430241.db2.gz NPZDGMQNPXRVBZ-UHFFFAOYSA-N 0 0 411.543 2.226 50 0 HEAARN CC(C)c1noc(CCCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 ZINC000048248726 568433345 /nfs/dbraw/zinc/43/33/45/568433345.db2.gz QMSDGHUDJASGMX-UHFFFAOYSA-N 0 0 422.507 2.175 50 0 HEAARN O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1ccc(OCc2cccnc2)cc1 ZINC000048265440 568433984 /nfs/dbraw/zinc/43/39/84/568433984.db2.gz NQEPAPFZRVVXRV-UNMCSNQZSA-N 0 0 411.502 2.128 50 0 HEAARN Cc1cc(C)n(-c2cccc(NC(=O)NCCCn3nc4n(c3=O)CCCC4)c2)n1 ZINC000048290082 568435138 /nfs/dbraw/zinc/43/51/38/568435138.db2.gz MRRDMFXDYFVEDP-UHFFFAOYSA-N 0 0 409.494 2.395 50 0 HEAARN Cc1nn(C)c2ncc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)c(C)o3)cc12 ZINC000048278179 568435791 /nfs/dbraw/zinc/43/57/91/568435791.db2.gz VBSHNIVQNYXUIQ-UHFFFAOYSA-N 0 0 403.464 2.215 50 0 HEAARN C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)C(=O)NC1CCCC1 ZINC000048302216 568437677 /nfs/dbraw/zinc/43/76/77/568437677.db2.gz DXWWVGWABOKWAW-CHWSQXEVSA-N 0 0 422.323 2.366 50 0 HEAARN CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1 ZINC000048325454 568438711 /nfs/dbraw/zinc/43/87/11/568438711.db2.gz VDSPYNONCIPGBR-IBGZPJMESA-N 0 0 408.545 2.206 50 0 HEAARN O=c1n(CCCNS(=O)(=O)c2cc(Cl)ccc2Cl)nc2ccccn21 ZINC000048314069 568439127 /nfs/dbraw/zinc/43/91/27/568439127.db2.gz AXTSCWRADZYTCT-UHFFFAOYSA-N 0 0 401.275 2.171 50 0 HEAARN O=C(Cn1cc(OCc2cccc(Cl)c2)c(=O)cc1CO)NCc1ccco1 ZINC000012230882 568443145 /nfs/dbraw/zinc/44/31/45/568443145.db2.gz XIYXOKWRRLWQDM-UHFFFAOYSA-N 0 0 402.834 2.482 50 0 HEAARN COC(=O)c1ccc(NC(=O)Cn2nc(N3CCCC3)c3ccccc3c2=O)cc1 ZINC000049007205 568445043 /nfs/dbraw/zinc/44/50/43/568445043.db2.gz QPYWMMBNMBFKQA-UHFFFAOYSA-N 0 0 406.442 2.422 50 0 HEAARN Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc32)n1 ZINC000012231327 568447266 /nfs/dbraw/zinc/44/72/66/568447266.db2.gz SNSYHWVMDIKRNR-UHFFFAOYSA-N 0 0 400.442 2.427 50 0 HEAARN CSc1cccc(NC(=O)Cn2nc3c(N4CCC[C@@H](C)C4)nccn3c2=O)c1 ZINC000049399849 568447380 /nfs/dbraw/zinc/44/73/80/568447380.db2.gz JPPKOTVZBXCARU-CQSZACIVSA-N 0 0 412.519 2.488 50 0 HEAARN O=C(CSc1cnn(CC(=O)Nc2cccc(F)c2)c(=O)c1Cl)NC1CC1 ZINC000049401137 568447633 /nfs/dbraw/zinc/44/76/33/568447633.db2.gz MSZYGFUUUPBXGO-UHFFFAOYSA-N 0 0 410.858 2.045 50 0 HEAARN COC(=O)c1cn(Cc2ccccc2Cl)nc1S(=O)(=O)N1CCSCC1 ZINC000049402227 568447962 /nfs/dbraw/zinc/44/79/62/568447962.db2.gz LWQLEEBWCOWZFP-UHFFFAOYSA-N 0 0 415.924 2.109 50 0 HEAARN O=C(Cc1cccs1)NC1CCN(C(=O)c2cn(-c3ccc(F)cc3)nn2)CC1 ZINC000049406094 568448901 /nfs/dbraw/zinc/44/89/01/568448901.db2.gz LZLAYWMVSOAWKC-UHFFFAOYSA-N 0 0 413.478 2.431 50 0 HEAARN COc1ccccc1C(=O)NC1CCN(C(=O)c2cn(-c3ccc(F)cc3)nn2)CC1 ZINC000049406120 568448907 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CN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)COc2ccc(Cl)cc21 ZINC000024663177 568456217 /nfs/dbraw/zinc/45/62/17/568456217.db2.gz PWVNQPKYHVBBBJ-AWEZNQCLSA-N 0 0 402.834 2.364 50 0 HEAARN C[C@H](Sc1nc(C(C)(C)C)n[nH]1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000012257905 568456417 /nfs/dbraw/zinc/45/64/17/568456417.db2.gz BFMWWMIJGCJCEE-NSHDSACASA-N 0 0 411.553 2.472 50 0 HEAARN O=C(COC(=O)c1c(Cl)nc2sccn21)NCCc1ccc2c(c1)OCCO2 ZINC000012258262 568456457 /nfs/dbraw/zinc/45/64/57/568456457.db2.gz PFEYEYSXMJRMAX-UHFFFAOYSA-N 0 0 421.862 2.336 50 0 HEAARN COC(=O)C1=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@]2(c2ccc(Cl)cc2)NN1 ZINC000000636243 568456531 /nfs/dbraw/zinc/45/65/31/568456531.db2.gz YMULZKJFPXVFTC-IIBYNOLFSA-N 0 0 411.845 2.474 50 0 HEAARN COc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)c(OC)c1 ZINC000000652660 568459340 /nfs/dbraw/zinc/45/93/40/568459340.db2.gz PDJMLNGMHPCTHX-UHFFFAOYSA-N 0 0 408.476 2.426 50 0 HEAARN CCCNC(=O)c1cccc(S(=O)(=O)N[C@@H](CC)c2cn3cccnc3n2)c1 ZINC000215740375 568461645 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COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000000800559 568483852 /nfs/dbraw/zinc/48/38/52/568483852.db2.gz XZHPPAWONFYQLP-UHFFFAOYSA-N 0 0 404.488 2.175 50 0 HEAARN Cc1nn(C)c(Cl)c1C(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1 ZINC000022324284 568483869 /nfs/dbraw/zinc/48/38/69/568483869.db2.gz UFQAKLLDBDXNKO-UHFFFAOYSA-N 0 0 403.914 2.395 50 0 HEAARN COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 ZINC000007736130 568483934 /nfs/dbraw/zinc/48/39/34/568483934.db2.gz MERCMSGHQFGMDH-BRADTZPFSA-N 0 0 408.410 2.010 50 0 HEAARN O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NC1CC1 ZINC000000802781 568485154 /nfs/dbraw/zinc/48/51/54/568485154.db2.gz VEHFWIGAPNTMRI-UHFFFAOYSA-N 0 0 406.435 2.071 50 0 HEAARN CCCn1nnnc1COC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 ZINC000007824925 568485391 /nfs/dbraw/zinc/48/53/91/568485391.db2.gz GEBWUFTYZOBNMH-UHFFFAOYSA-N 0 0 421.523 2.393 50 0 HEAARN Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(C)c1 ZINC000000804454 568486576 /nfs/dbraw/zinc/48/65/76/568486576.db2.gz XIEKSQZXNHRIGY-CYBMUJFWSA-N 0 0 415.519 2.015 50 0 biogenic HEAARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCCC3)[C@@H]21 ZINC000604419459 568493175 /nfs/dbraw/zinc/49/31/75/568493175.db2.gz XDPZNFGZOIMCNS-OAQYLSRUSA-N 0 0 421.453 2.441 50 0 HEAARN O=S(=O)(c1cccc2nsnc21)N1CC[C@H](c2ccccc2)S(=O)(=O)CC1 ZINC000390830579 568495102 /nfs/dbraw/zinc/49/51/02/568495102.db2.gz LYDCKEFGEKLREK-OAHLLOKOSA-N 0 0 423.541 2.242 50 0 HEAARN CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)NCc2ccco2)ccc1C ZINC000008273290 568495771 /nfs/dbraw/zinc/49/57/71/568495771.db2.gz YIVDSHGKQMCMMW-HNNXBMFYSA-N 0 0 422.503 2.480 50 0 HEAARN CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 ZINC000000828799 568500237 /nfs/dbraw/zinc/50/02/37/568500237.db2.gz WZORQUPVHHPYPC-CQSZACIVSA-N 0 0 418.519 2.001 50 0 HEAARN Cc1ccc(S(C)(=O)=O)cc1NCC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000022906260 568500360 /nfs/dbraw/zinc/50/03/60/568500360.db2.gz SOPJHQSRMIXWSQ-UHFFFAOYSA-N 0 0 403.504 2.286 50 0 HEAARN COc1ccc(C(=O)NC[C@H]2CCCO2)cc1S(=O)(=O)NCc1ccccc1 ZINC000008476213 568501314 /nfs/dbraw/zinc/50/13/14/568501314.db2.gz PWQNELALFYIZTL-QGZVFWFLSA-N 0 0 404.488 2.083 50 0 HEAARN COc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c32)ccc1O ZINC000031809737 568505452 /nfs/dbraw/zinc/50/54/52/568505452.db2.gz KPBXEYPRONFEFK-MRXNPFEDSA-N 0 0 423.458 2.336 50 0 HEAARN O=C(Cn1nc(C(=O)N2CCCC2)c2ccccc21)NCc1ccc2c(c1)OCO2 ZINC000033275195 568512431 /nfs/dbraw/zinc/51/24/31/568512431.db2.gz KJULFHPQFXNHJT-UHFFFAOYSA-N 0 0 406.442 2.317 50 0 HEAARN CC(C)C[C@@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)c1nnc2ccccn21 ZINC000223232350 568541827 /nfs/dbraw/zinc/54/18/27/568541827.db2.gz VEWJZFWLYGUTBS-GOSISDBHSA-N 0 0 408.506 2.459 50 0 HEAARN Cn1nc(-c2cnccn2)cc1CNS(=O)(=O)c1ccccc1Br ZINC000390826717 568591207 /nfs/dbraw/zinc/59/12/07/568591207.db2.gz OXRDJLSAYVLCCX-UHFFFAOYSA-N 0 0 408.281 2.118 50 0 HEAARN Cc1cc(C)n(CCC(=O)NCCn2cc(-c3nc(-c4cccs4)no3)nn2)n1 ZINC000390827146 568591451 /nfs/dbraw/zinc/59/14/51/568591451.db2.gz FDOHCFDAPVNXFC-UHFFFAOYSA-N 0 0 412.479 2.076 50 0 HEAARN O=C(c1cc(=O)c2ccccc2o1)N1CCC(n2nnc3ccsc3c2=O)CC1 ZINC000390830521 568592170 /nfs/dbraw/zinc/59/21/70/568592170.db2.gz LOMYRJGEKYFDER-UHFFFAOYSA-N 0 0 408.439 2.437 50 0 HEAARN COc1ccc(S(=O)(=O)n2nc(-c3cc(OC)c(OC)c(OC)c3)cc2N)cc1 ZINC000020330748 568599468 /nfs/dbraw/zinc/59/94/68/568599468.db2.gz QTISIRVIDLOVTK-UHFFFAOYSA-N 0 0 419.459 2.404 50 0 HEAARN CC(=O)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020347363 568599543 /nfs/dbraw/zinc/59/95/43/568599543.db2.gz VLAKLCBGDJUTIK-FQEVSTJZSA-N 0 0 412.486 2.175 50 0 aggregator HEAARN CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1 ZINC000020357813 568600138 /nfs/dbraw/zinc/60/01/38/568600138.db2.gz CJSYHIMTXINEOI-UHFFFAOYSA-N 0 0 405.499 2.303 50 0 HEAARN C[C@@H](C(=O)N(C)Cc1ccccc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000095357451 568601419 /nfs/dbraw/zinc/60/14/19/568601419.db2.gz YISYRFKVBWKIIY-SFHVURJKSA-N 0 0 412.509 2.429 50 0 HEAARN Cc1nnc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1 ZINC000080350240 568603747 /nfs/dbraw/zinc/60/37/47/568603747.db2.gz LDDPRBOPPJAELI-LLVKDONJSA-N 0 0 408.915 2.359 50 0 HEAARN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c(F)c1 ZINC000095392694 568604145 /nfs/dbraw/zinc/60/41/45/568604145.db2.gz NPHVEKFPHGUBHL-UHFFFAOYSA-N 0 0 407.467 2.023 50 0 HEAARN CCC(CC)[C@@H](C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)N1CCOCC1 ZINC000095401782 568605203 /nfs/dbraw/zinc/60/52/03/568605203.db2.gz NZJVVQOPLQUMGT-VXKWHMMOSA-N 0 0 421.557 2.452 50 0 HEAARN O=C(NCCCN1CCOCC1)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2 ZINC000020419015 568606684 /nfs/dbraw/zinc/60/66/84/568606684.db2.gz KEGRWBWTUPOFHA-UHFFFAOYSA-N 0 0 406.529 2.155 50 0 HEAARN Cc1sc2ncnc(N3CCC(C(=O)NC4(CC(N)=O)CCC4)CC3)c2c1C ZINC000095409726 568606726 /nfs/dbraw/zinc/60/67/26/568606726.db2.gz VVGTURJWJOVHME-UHFFFAOYSA-N 0 0 401.536 2.439 50 0 HEAARN C[C@@H]1CN(c2nc(OCC(F)(F)F)nc(N3C[C@H](C)O[C@@H](C)C3)n2)C[C@H](C)O1 ZINC000095431442 568609179 /nfs/dbraw/zinc/60/91/79/568609179.db2.gz VAXRFBFXPYRIRX-ZDEQEGDKSA-N 0 0 405.421 2.040 50 0 HEAARN O=C(COc1cccc(N2CCCC2=O)c1)N1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000095435080 568609542 /nfs/dbraw/zinc/60/95/42/568609542.db2.gz VXPOWVMMVGJGLZ-JXFKEZNVSA-N 0 0 411.502 2.194 50 0 HEAARN CN(C)C(=O)c1ccc(N2CCC(OCc3ccccc3)CC2)c(S(N)(=O)=O)c1 ZINC000095443275 568611140 /nfs/dbraw/zinc/61/11/40/568611140.db2.gz IRHUYCDJLJGJMW-UHFFFAOYSA-N 0 0 417.531 2.221 50 0 HEAARN CCOC(=O)C(C(=O)OCC)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000095444047 568611256 /nfs/dbraw/zinc/61/12/56/568611256.db2.gz XUYMTUPKOPEXQM-UHFFFAOYSA-N 0 0 423.819 2.371 50 0 HEAARN COC(=O)CC[C@H](Cc1ccccc1)NC(=O)c1ccc(F)c(NS(C)(=O)=O)c1 ZINC000095450707 568614267 /nfs/dbraw/zinc/61/42/67/568614267.db2.gz BYKGROLEBCQCPE-MRXNPFEDSA-N 0 0 422.478 2.492 50 0 HEAARN Cc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(Cl)c3)CC1)OCC(=O)N2 ZINC000020491642 568614613 /nfs/dbraw/zinc/61/46/13/568614613.db2.gz LCOGOUQDDYFARA-UHFFFAOYSA-N 0 0 421.906 2.490 50 0 HEAARN CC(C)[C@H](O)C1(CNS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)CC1 ZINC000095463062 568621658 /nfs/dbraw/zinc/62/16/58/568621658.db2.gz SMBIISXQLRXLKY-AWEZNQCLSA-N 0 0 408.442 2.054 50 0 HEAARN CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CC(C)(C)CC(C)(C)C2)c1 ZINC000095464372 568622372 /nfs/dbraw/zinc/62/23/72/568622372.db2.gz ATSPDNPZAFGTNA-UHFFFAOYSA-N 0 0 423.579 2.388 50 0 HEAARN CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(C(=O)N2CCC[C@H](O)C2)c1 ZINC000095465538 568623742 /nfs/dbraw/zinc/62/37/42/568623742.db2.gz PCNOLODBLWEXME-HKUYNNGSSA-N 0 0 413.474 2.270 50 0 HEAARN COCCN1C(=O)c2ccccc2[C@@H](C(=O)N[C@@H](C)C(=O)OC)C12CCCCC2 ZINC000095471351 568626671 /nfs/dbraw/zinc/62/66/71/568626671.db2.gz OCDWOEGJEMRUPL-YJBOKZPZSA-N 0 0 402.491 2.253 50 0 HEAARN COc1ccc(CN2CCN(C(=O)CCc3c(C)n[nH]c3C)CC2)c(OC)c1OC ZINC000095477440 568630975 /nfs/dbraw/zinc/63/09/75/568630975.db2.gz OKBWIGAXBNKNTG-UHFFFAOYSA-N 0 0 416.522 2.329 50 0 HEAARN CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2c[nH]cn2)[C@H]1c1ccc2c(c1)OCO2 ZINC000095479311 568632392 /nfs/dbraw/zinc/63/23/92/568632392.db2.gz XGZDHMMIQOFUER-NHCUHLMSSA-N 0 0 418.453 2.408 50 0 HEAARN CCOC(=O)[C@H](NC(=O)CCOCCOC)c1c(C)nn(Cc2ccccc2)c1C ZINC000225467083 568640435 /nfs/dbraw/zinc/64/04/35/568640435.db2.gz SXHHVNTYYQENDN-OAQYLSRUSA-N 0 0 417.506 2.322 50 0 HEAARN COc1ccccc1NC(=S)N(CCN1CCOCC1)C1CCN(C(C)=O)CC1 ZINC000020730307 568640907 /nfs/dbraw/zinc/64/09/07/568640907.db2.gz LFLVHWDXKKMXCO-UHFFFAOYSA-N 0 0 420.579 2.037 50 0 HEAARN Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1 ZINC000020762060 568642489 /nfs/dbraw/zinc/64/24/89/568642489.db2.gz HTARIEXDKCVLFR-UHFFFAOYSA-N 0 0 423.878 2.239 50 0 HEAARN O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2F)CC1)Nc1ccc(F)cc1 ZINC000020767127 568643167 /nfs/dbraw/zinc/64/31/67/568643167.db2.gz KRMKULVJEGQOPK-UHFFFAOYSA-N 0 0 406.408 2.299 50 0 HEAARN COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2F)CC1 ZINC000020767213 568643186 /nfs/dbraw/zinc/64/31/86/568643186.db2.gz UGVSCAHDMVVNEJ-UHFFFAOYSA-N 0 0 418.444 2.168 50 0 HEAARN O=C(NCc1cccc(F)c1)[C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000020901447 568650153 /nfs/dbraw/zinc/65/01/53/568650153.db2.gz HZUXTHRTISSICH-CQSZACIVSA-N 0 0 403.483 2.337 50 0 HEAARN Cc1ccccc1[C@H]1C(=O)NCCN1C(=O)CN1C(=S)N=NC1c1cccs1 ZINC000095940360 568661732 /nfs/dbraw/zinc/66/17/32/568661732.db2.gz CGTVEPRLNRQBOX-INIZCTEOSA-N 0 0 413.528 2.303 50 0 HEAARN C[C@@H](C(=O)Nc1ccccc1OC(F)F)N1CCN(C(=O)Cc2ccccn2)CC1 ZINC000095941276 568661932 /nfs/dbraw/zinc/66/19/32/568661932.db2.gz QMRSCVLZUCMWOT-HNNXBMFYSA-N 0 0 418.444 2.397 50 0 HEAARN CC(C)C[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N1CCC(C)CC1 ZINC000021090098 568664065 /nfs/dbraw/zinc/66/40/65/568664065.db2.gz XHNKRGWWSULUOJ-IBGZPJMESA-N 0 0 419.547 2.480 50 0 HEAARN CC(=O)Nc1nc2ccc(CC(=O)N3CCN(C(=O)c4ccco4)CC3)cc2s1 ZINC000021152192 568672654 /nfs/dbraw/zinc/67/26/54/568672654.db2.gz ICGUPJIOFJISLN-UHFFFAOYSA-N 0 0 412.471 2.375 50 0 HEAARN COc1ccc2cc(C(=O)Nc3cccn(CCS(C)(=O)=O)c3=O)c(C)nc2c1 ZINC000095977083 568673674 /nfs/dbraw/zinc/67/36/74/568673674.db2.gz MKDZTYDIZXLZBQ-UHFFFAOYSA-N 0 0 415.471 2.010 50 0 HEAARN CC(C)(C)n1ncn(CC(=O)Nc2ccc(I)cc2)c1=O ZINC000095992768 568677893 /nfs/dbraw/zinc/67/78/93/568677893.db2.gz HFYFCEUWYMRXSY-UHFFFAOYSA-N 0 0 400.220 2.043 50 0 HEAARN CCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCCN(c2nc(C)ns2)CC1 ZINC000095997132 568679145 /nfs/dbraw/zinc/67/91/45/568679145.db2.gz FQONQXVKFLBGED-UHFFFAOYSA-N 0 0 415.523 2.330 50 0 HEAARN O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCOc2ncc(Br)cc21 ZINC000096014106 568685374 /nfs/dbraw/zinc/68/53/74/568685374.db2.gz GIMZXEOLULVERT-UHFFFAOYSA-N 0 0 419.210 2.119 50 0 HEAARN CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(-n3cnnn3)cc2)cc1OCC ZINC000021308643 568687312 /nfs/dbraw/zinc/68/73/12/568687312.db2.gz JBOAPYSEJSLFAH-UHFFFAOYSA-N 0 0 424.461 2.170 50 0 HEAARN COC(=O)[C@H]1CCCCN1CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000021329317 568687513 /nfs/dbraw/zinc/68/75/13/568687513.db2.gz PBFUAIWKEXANQO-HUUCEWRRSA-N 0 0 413.396 2.320 50 0 HEAARN Cn1cc([C@H](O)CNC(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)c2ccccc21 ZINC000096096552 568689127 /nfs/dbraw/zinc/68/91/27/568689127.db2.gz VZYSSVSMYROIGB-HXUWFJFHSA-N 0 0 420.469 2.093 50 0 HEAARN COc1cc(NC(=O)COc2cc(C)nc(N3CCCC3)n2)cc(OC)c1OC ZINC000021360529 568690164 /nfs/dbraw/zinc/69/01/64/568690164.db2.gz QTBQKGXTORPIQX-UHFFFAOYSA-N 0 0 402.451 2.429 50 0 HEAARN CC(=O)N1CCCc2cc(S(=O)(=O)N[C@@H](C(=O)NC3CCCC3)C(C)C)ccc21 ZINC000021367841 568690844 /nfs/dbraw/zinc/69/08/44/568690844.db2.gz FHZGKIPYYWAXDP-HXUWFJFHSA-N 0 0 421.563 2.347 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(c3cc(-n4cncn4)ncn3)C2)cc1 ZINC000096105258 568692638 /nfs/dbraw/zinc/69/26/38/568692638.db2.gz UXWLZVKKAIULOF-INIZCTEOSA-N 0 0 421.461 2.089 50 0 HEAARN O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1cc(-c2cccnc2)[nH]n1 ZINC000096115126 568694616 /nfs/dbraw/zinc/69/46/16/568694616.db2.gz QLAGFMWCUOGIFC-SFHVURJKSA-N 0 0 402.414 2.281 50 0 biogenic HEAARN O=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000012390324 568694726 /nfs/dbraw/zinc/69/47/26/568694726.db2.gz IUPODJGBNYXWSW-UHFFFAOYSA-N 0 0 422.919 2.491 50 0 HEAARN CC(C)n1cnc2ccc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)cc2c1=O ZINC000096115402 568695009 /nfs/dbraw/zinc/69/50/09/568695009.db2.gz ZEZAYUPABFSRKP-SFHVURJKSA-N 0 0 419.441 2.057 50 0 biogenic HEAARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCCc1nc2ccccc2[nH]1 ZINC000096116440 568695919 /nfs/dbraw/zinc/69/59/19/568695919.db2.gz YIIRNPHZKGWOJQ-SFHVURJKSA-N 0 0 405.458 2.143 50 0 biogenic HEAARN O=C(NCCNS(=O)(=O)c1ccc(Cl)c2nonc21)c1ccc2cc[nH]c2c1 ZINC000012391533 568695965 /nfs/dbraw/zinc/69/59/65/568695965.db2.gz UHFVBKYSOPFXNK-UHFFFAOYSA-N 0 0 419.850 2.066 50 0 HEAARN Cc1nn(C)c(C)c1S(=O)(=O)NCCn1nc(-c2ccncc2)cc1C1CC1 ZINC000096121695 568699811 /nfs/dbraw/zinc/69/98/11/568699811.db2.gz TVCXRFFAWXHUKP-UHFFFAOYSA-N 0 0 400.508 2.151 50 0 HEAARN Cc1ccc([C@H]2[C@@H](C(=O)NCCCn3cnc4ccccc43)OCC(=O)N2C)cc1 ZINC000096181440 568702326 /nfs/dbraw/zinc/70/23/26/568702326.db2.gz OZZPFSOFJGYROW-VXKWHMMOSA-N 0 0 406.486 2.450 50 0 HEAARN COc1c(Br)c(C(=O)N2CCN(Cc3ccccc3C)CC2)nn1C ZINC000096181022 568702423 /nfs/dbraw/zinc/70/24/23/568702423.db2.gz GSZDAXKYHZBASF-UHFFFAOYSA-N 0 0 407.312 2.458 50 0 HEAARN O=C(COCc1nc(-c2cccnc2)no1)N1CCN(Cc2ccc(F)cc2)CC1 ZINC000096182064 568702634 /nfs/dbraw/zinc/70/26/34/568702634.db2.gz NFQVUUUYPMMCPZ-UHFFFAOYSA-N 0 0 411.437 2.132 50 0 HEAARN Cc1ccc([C@H]2[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)OCC(=O)N2C)cc1 ZINC000096182392 568702824 /nfs/dbraw/zinc/70/28/24/568702824.db2.gz PXYFNZKUDUGGKM-GOTSBHOMSA-N 0 0 407.514 2.238 50 0 HEAARN CCOC(=O)[C@]1(C)Oc2cc(NC(=O)COc3ccccc3OC)ccc2NC1=O ZINC000096183240 568703103 /nfs/dbraw/zinc/70/31/03/568703103.db2.gz QMTYTORIJBPRBE-OAQYLSRUSA-N 0 0 414.414 2.365 50 0 HEAARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(C)cc(=O)oc4c32)cc1OCC(N)=O ZINC000096221304 568705071 /nfs/dbraw/zinc/70/50/71/568705071.db2.gz UIJDTEJBFYNTIE-AWEZNQCLSA-N 0 0 409.394 2.415 50 0 biogenic HEAARN COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3CCc4ccccc4C3)C2=O)cc1 ZINC000096222183 568705592 /nfs/dbraw/zinc/70/55/92/568705592.db2.gz WZHBDRITBXADGL-FQEVSTJZSA-N 0 0 407.470 2.481 50 0 biogenic HEAARN COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCc1nc3ccccc3n1C)C=C2 ZINC000096223706 568706409 /nfs/dbraw/zinc/70/64/09/568706409.db2.gz YFAXBSYFBDMKOX-UHFFFAOYSA-N 0 0 420.469 2.262 50 0 HEAARN COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2ccc(F)c(F)c2)o1 ZINC000096232450 568708033 /nfs/dbraw/zinc/70/80/33/568708033.db2.gz KRVZACMKAINRBJ-AWEZNQCLSA-N 0 0 409.385 2.151 50 0 HEAARN CCCCN1C(=O)c2cc(C(=O)NC(C)C)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021531054 568710834 /nfs/dbraw/zinc/71/08/34/568710834.db2.gz CQPDJGDOFRJICK-NRFANRHFSA-N 0 0 403.527 2.095 50 0 HEAARN COc1ccccc1NC(=O)CN1CCCN(Cc2ccc(C)cc2)S1(=O)=O ZINC000021531398 568711119 /nfs/dbraw/zinc/71/11/19/568711119.db2.gz DHRPIMKUHKUUTP-UHFFFAOYSA-N 0 0 403.504 2.395 50 0 HEAARN COc1ccccc1C(=O)NCC(C)(C)CNC1=NS(=O)(=O)c2ccccc21 ZINC000000850015 568711170 /nfs/dbraw/zinc/71/11/70/568711170.db2.gz KGENKERBCWQBSH-UHFFFAOYSA-N 0 0 401.488 2.190 50 0 HEAARN CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000021532085 568711254 /nfs/dbraw/zinc/71/12/54/568711254.db2.gz WQDQQMYXMJJLTI-UHFFFAOYSA-N 0 0 405.451 2.360 50 0 HEAARN O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCN1CCOCC1 ZINC000021532610 568711350 /nfs/dbraw/zinc/71/13/50/568711350.db2.gz PBRDIRKDWJLLJO-UHFFFAOYSA-N 0 0 424.501 2.339 50 0 HEAARN O=C(CCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)NCCc1ccccc1 ZINC000021540378 568713425 /nfs/dbraw/zinc/71/34/25/568713425.db2.gz RHRJCGOEEWRKSU-UHFFFAOYSA-N 0 0 405.433 2.311 50 0 HEAARN O=C(CN1c2ccccc2Sc2ncccc2C1=O)NCCCN1CCOCC1 ZINC000021540152 568713530 /nfs/dbraw/zinc/71/35/30/568713530.db2.gz IYBWGQLYRBCSRU-UHFFFAOYSA-N 0 0 412.515 2.032 50 0 HEAARN Cc1ccc(C(=O)NCCN2CCOCC2)cc1NC(=O)[C@@H](C)Oc1ccccc1 ZINC000230511667 568717239 /nfs/dbraw/zinc/71/72/39/568717239.db2.gz FURIOKSAEFQJON-GOSISDBHSA-N 0 0 411.502 2.463 50 0 HEAARN O=C(NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1 ZINC000012422799 568721401 /nfs/dbraw/zinc/72/14/01/568721401.db2.gz ONTLYHIBLNKVMR-UHFFFAOYSA-N 0 0 421.950 2.217 50 0 HEAARN COc1ccc(CN2CCCN(CC(=O)Nc3ccc(C)cc3)S2(=O)=O)cc1 ZINC000021629357 568724920 /nfs/dbraw/zinc/72/49/20/568724920.db2.gz WVDMALGRJGOIIA-UHFFFAOYSA-N 0 0 403.504 2.395 50 0 HEAARN Cc1ccc2c(c1)c(=O)n(-c1ccccc1F)c(=O)n2CC(=O)NCc1ccccn1 ZINC000096318200 568727185 /nfs/dbraw/zinc/72/71/85/568727185.db2.gz JVNOCKOADUKKKN-UHFFFAOYSA-N 0 0 418.428 2.311 50 0 HEAARN CC[C@@H](C(=O)NCCOC)n1c2ccc(C)cc2c(=O)n(Cc2ccccc2)c1=O ZINC000096318309 568727300 /nfs/dbraw/zinc/72/73/00/568727300.db2.gz RBDBUNJOXGNLAD-IBGZPJMESA-N 0 0 409.486 2.234 50 0 HEAARN CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1 ZINC000096320561 568728502 /nfs/dbraw/zinc/72/85/02/568728502.db2.gz WGGHPZBVMAGGBG-BETUJISGSA-N 0 0 410.879 2.023 50 0 HEAARN COC(=O)c1cnn(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)c1N ZINC000021652193 568730088 /nfs/dbraw/zinc/73/00/88/568730088.db2.gz YKOXPYOVLBMEBY-UHFFFAOYSA-N 0 0 405.458 2.204 50 0 HEAARN C[C@H]1CC[S@@](=O)CCN1C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000241644510 568731509 /nfs/dbraw/zinc/73/15/09/568731509.db2.gz PRJRZJRFRBYXHS-RKOGDMNLSA-N 0 0 420.556 2.148 50 0 HEAARN Cc1nc(CN2CCN(c3nnc(C(=O)N4CCCC4)n3CC(C)C)CC2)cs1 ZINC000241644441 568731551 /nfs/dbraw/zinc/73/15/51/568731551.db2.gz PQTLNXAHZIPGBU-UHFFFAOYSA-N 0 0 417.583 2.257 50 0 HEAARN COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3cccc(NC(C)=O)c3)C2)cc1OC ZINC000021657560 568733392 /nfs/dbraw/zinc/73/33/92/568733392.db2.gz AZVPVTHUWGHUNU-INIZCTEOSA-N 0 0 411.458 2.332 50 0 HEAARN COCCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccc(C)cc2)c1=O ZINC000034692932 568735591 /nfs/dbraw/zinc/73/55/91/568735591.db2.gz ADGVJCSOBAOAKN-UHFFFAOYSA-N 0 0 408.433 2.491 50 0 HEAARN O=C([C@H]1CC(=O)N(c2n[nH]c3ccccc32)C1)N1CCN(Cc2ccccc2)CC1 ZINC000096344035 568737168 /nfs/dbraw/zinc/73/71/68/568737168.db2.gz KHJRFYZRKJVOAA-SFHVURJKSA-N 0 0 403.486 2.260 50 0 HEAARN COc1ccccc1N1CCN(C(=O)[C@@H]2CC(=O)N(c3n[nH]c4ccccc43)C2)CC1 ZINC000096344271 568737286 /nfs/dbraw/zinc/73/72/86/568737286.db2.gz ZUOIGKYBAMCWGM-MRXNPFEDSA-N 0 0 419.485 2.273 50 0 HEAARN C[C@@H](NC(=O)Cn1nnc(-c2ccc(C(N)=O)cc2)n1)c1cccc2ccccc21 ZINC000018655354 568737826 /nfs/dbraw/zinc/73/78/26/568737826.db2.gz DPVVWNLPSZVXKJ-CQSZACIVSA-N 0 0 400.442 2.470 50 0 HEAARN Cc1ccc2nc3c(cc(C(=O)N4CCN(c5ccccc5)CC4)n3C)c(=O)n2c1 ZINC000096347444 568738108 /nfs/dbraw/zinc/73/81/08/568738108.db2.gz MFMUKQFBUDSKLS-UHFFFAOYSA-N 0 0 401.470 2.457 50 0 HEAARN CCC(=O)Nc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2OC)cc1 ZINC000021682530 568738148 /nfs/dbraw/zinc/73/81/48/568738148.db2.gz QYLGCUCHUSKOSD-UHFFFAOYSA-N 0 0 419.503 2.060 50 0 HEAARN Cc1cc(C)cc(S(=O)(=O)NCCNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1 ZINC000021683010 568738195 /nfs/dbraw/zinc/73/81/95/568738195.db2.gz GKXIRHYNFSNYJY-UHFFFAOYSA-N 0 0 415.515 2.360 50 0 HEAARN CC(=O)Nc1ccc(C(=O)NCCNS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000021682276 568738242 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ZINC000012787042 568960368 /nfs/dbraw/zinc/96/03/68/568960368.db2.gz QMOXGUDSQWCZTA-INIZCTEOSA-N 0 0 410.405 2.170 50 0 HEAARN CCS(=O)(=O)CCNC(=O)C1CCN(c2ncnc3sc(C)c(C)c32)CC1 ZINC000084811062 568960555 /nfs/dbraw/zinc/96/05/55/568960555.db2.gz AIMUXZHRVKAKNN-UHFFFAOYSA-N 0 0 410.565 2.075 50 0 HEAARN COCCNc1nc2cc(C(=O)N[C@H]3COc4c(cccc4OC)C3)ccc2n1C ZINC000670463621 568962618 /nfs/dbraw/zinc/96/26/18/568962618.db2.gz OXUOHYBFPIUHQB-MRXNPFEDSA-N 0 0 410.474 2.374 50 0 HEAARN CSc1ccccc1NC(=O)CN(C)CC(=O)NCC(=O)Nc1ccc(F)cc1 ZINC000007977528 568962998 /nfs/dbraw/zinc/96/29/98/568962998.db2.gz AILCDKLKQPJMSW-UHFFFAOYSA-N 0 0 418.494 2.173 50 0 HEAARN COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)Cn1cnc2ccccc2c1=O ZINC000007979435 568963403 /nfs/dbraw/zinc/96/34/03/568963403.db2.gz NZMPTJJQOWOQPB-UHFFFAOYSA-N 0 0 422.485 2.127 50 0 HEAARN Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1 ZINC000007980839 568963714 /nfs/dbraw/zinc/96/37/14/568963714.db2.gz TXTSEDZYGXLEII-UHFFFAOYSA-N 0 0 417.487 2.201 50 0 HEAARN Cc1nc2ccc(C)cn2c1CN1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1 ZINC000007984792 568964119 /nfs/dbraw/zinc/96/41/19/568964119.db2.gz KAJBOLGMFOJBRE-UHFFFAOYSA-N 0 0 415.501 2.490 50 0 HEAARN CCOc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1 ZINC000007989130 568966347 /nfs/dbraw/zinc/96/63/47/568966347.db2.gz PAPQRFPSJPWEDX-UHFFFAOYSA-N 0 0 417.443 2.157 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cccc(-n2cnnn2)c1 ZINC000007990396 568966888 /nfs/dbraw/zinc/96/68/88/568966888.db2.gz AVHBJUQDQDXMEQ-UHFFFAOYSA-N 0 0 400.826 2.035 50 0 HEAARN COc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)N3CCCCCC3)C2)c1 ZINC000015680884 568967366 /nfs/dbraw/zinc/96/73/66/568967366.db2.gz QYJBESOZFUMKIZ-GOSISDBHSA-N 0 0 409.552 2.144 50 0 HEAARN COc1cccc(NC(=O)Cn2nnc(-c3nc(-c4ccc(F)cc4)no3)c2N)c1 ZINC000015681209 568967705 /nfs/dbraw/zinc/96/77/05/568967705.db2.gz NBNMKEPKPGDCNM-UHFFFAOYSA-N 0 0 409.381 2.364 50 0 HEAARN Cc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(N)(=O)=O ZINC000008010317 568967980 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C[C@@H](CNC(=O)Cn1cnc(S(=O)(=O)N2CCC(C)CC2)c1)c1ccccc1 ZINC000015767107 568993379 /nfs/dbraw/zinc/99/33/79/568993379.db2.gz FPKNLHPPKZAOSZ-KRWDZBQOSA-N 0 0 404.536 2.224 50 0 HEAARN O=C(COc1ccc(F)cc1Cl)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000008344234 568994255 /nfs/dbraw/zinc/99/42/55/568994255.db2.gz DKBGMJUEZWOMQL-KBPBESRZSA-N 0 0 405.875 2.053 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccccc1F ZINC000008345627 568994556 /nfs/dbraw/zinc/99/45/56/568994556.db2.gz DFISFIOJZZSPMH-UHFFFAOYSA-N 0 0 422.478 2.127 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCCOc1ccccc1 ZINC000008346266 568994867 /nfs/dbraw/zinc/99/48/67/568994867.db2.gz JTPAWLCQBGAWMR-UHFFFAOYSA-N 0 0 402.516 2.429 50 0 HEAARN COc1cc(OC)cc(C(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)c1 ZINC000013009069 568995398 /nfs/dbraw/zinc/99/53/98/568995398.db2.gz OFAFJIPPXSXOEA-UHFFFAOYSA-N 0 0 422.489 2.259 50 0 HEAARN Cc1ccn(-c2ccc(N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)nn2)n1 ZINC000013009338 568995571 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Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N(C)C3CCCCC3)CC2)cc1 ZINC000035264465 569015664 /nfs/dbraw/zinc/01/56/64/569015664.db2.gz ZGNSOOXQDGOZEK-SFHVURJKSA-N 0 0 407.580 2.481 50 0 HEAARN Cc1ccc(CN2CCN(CC(=O)Nc3nc4ccccc4s3)C(=O)C2=O)cc1 ZINC000015862779 569015970 /nfs/dbraw/zinc/01/59/70/569015970.db2.gz WVVOKGYXDQFKCG-UHFFFAOYSA-N 0 0 408.483 2.414 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)CCc3ccccc3)CC2)cc1 ZINC000015881666 569018802 /nfs/dbraw/zinc/01/88/02/569018802.db2.gz KXGHIDNVGRWFGK-UHFFFAOYSA-N 0 0 415.559 2.050 50 0 HEAARN C[C@H](C(=O)Nc1c(F)cccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000012887156 569019575 /nfs/dbraw/zinc/01/95/75/569019575.db2.gz SMSPSLDDVRGKHY-OAHLLOKOSA-N 0 0 423.485 2.439 50 0 HEAARN O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000012889170 569019857 /nfs/dbraw/zinc/01/98/57/569019857.db2.gz HKKLEXXGEDGVLU-UHFFFAOYSA-N 0 0 412.870 2.430 50 0 HEAARN COC(=O)C1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CCCCC1 ZINC000012899233 569020520 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O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012918363 569022691 /nfs/dbraw/zinc/02/26/91/569022691.db2.gz TTXWHQGIUBJHGV-SFHVURJKSA-N 0 0 424.881 2.316 50 0 HEAARN C[C@@]1(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1(Cl)Cl ZINC000015931218 569022943 /nfs/dbraw/zinc/02/29/43/569022943.db2.gz WPMVDZNBMCXSCI-AWEZNQCLSA-N 0 0 413.273 2.382 50 0 HEAARN COc1cc(OC)c(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1Cl ZINC000012922511 569023312 /nfs/dbraw/zinc/02/33/12/569023312.db2.gz NPJUBTJVZBRODL-UHFFFAOYSA-N 0 0 403.822 2.389 50 0 HEAARN Cc1ccnn1-c1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1 ZINC000012925556 569023680 /nfs/dbraw/zinc/02/36/80/569023680.db2.gz WXPABPHSWLMNEL-UHFFFAOYSA-N 0 0 409.534 2.341 50 0 HEAARN Cc1cccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)c1 ZINC000012927602 569024013 /nfs/dbraw/zinc/02/40/13/569024013.db2.gz LQCSNDYPZKYDOX-QWFCFKBJSA-N 0 0 407.580 2.242 50 0 HEAARN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)NCC(=O)Nc1ccc(C)cc1 ZINC000015941350 569024206 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CC[C@@H](C(=O)N1CCN(c2cccc(OC)c2)CC1)N1c2cc(C)nn2CCC1=O ZINC000035374321 569034254 /nfs/dbraw/zinc/03/42/54/569034254.db2.gz IRNBSRXKVPMXBN-IBGZPJMESA-N 0 0 411.506 2.064 50 0 HEAARN CC[C@H](C(=O)Nc1ccc(OC)cc1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O ZINC000035402923 569035939 /nfs/dbraw/zinc/03/59/39/569035939.db2.gz ORZXJWOFTXNRCD-LJQANCHMSA-N 0 0 413.449 2.422 50 0 HEAARN Cn1ccc2ccn(CCNS(=O)(=O)c3ccccc3Br)c(=O)c21 ZINC000575615759 569036433 /nfs/dbraw/zinc/03/64/33/569036433.db2.gz FXYOOJYBUFDCGK-UHFFFAOYSA-N 0 0 410.293 2.081 50 0 HEAARN CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1C ZINC000035426161 569036586 /nfs/dbraw/zinc/03/65/86/569036586.db2.gz XICZQBURVOMTLA-UHFFFAOYSA-N 0 0 415.519 2.148 50 0 HEAARN O=C1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N=C1c1ccc(F)cc1 ZINC000035432446 569036979 /nfs/dbraw/zinc/03/69/79/569036979.db2.gz RYXJESWQPWELFV-UHFFFAOYSA-N 0 0 405.426 2.065 50 0 HEAARN O=C1NC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)N=C1c1ccc(F)cc1 ZINC000035432370 569036997 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2.108 50 0 HEAARN COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccn1 ZINC000036584211 569202960 /nfs/dbraw/zinc/20/29/60/569202960.db2.gz SBNUYFPHGYZBSJ-UYAOXDASSA-N 0 0 405.458 2.246 50 0 HEAARN C=C1C(N2CCC(NC(=O)c3cccnc3)CC2)=NS(=O)(=O)C1c1ccccc1 ZINC000065239146 569203139 /nfs/dbraw/zinc/20/31/39/569203139.db2.gz HILRLYBIRDVWEV-UHFFFAOYSA-N 0 0 410.499 2.449 50 0 HEAARN C=C1C(N2CCCN(C(=O)[C@H]3CCOC3)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000065239420 569203337 /nfs/dbraw/zinc/20/33/37/569203337.db2.gz VFCXQNYNNSAITG-SFHVURJKSA-N 0 0 417.531 2.039 50 0 HEAARN C=C1C(N2CCCN(C(=O)[C@@H]3CCCO3)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000065239431 569203391 /nfs/dbraw/zinc/20/33/91/569203391.db2.gz UVBNAJWSYZJTHN-SFHVURJKSA-N 0 0 417.531 2.181 50 0 HEAARN COC(=O)[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(OC)c1OC)C(C)C ZINC000036601880 569205267 /nfs/dbraw/zinc/20/52/67/569205267.db2.gz PEIDLQFGFLMYJF-SJLPKXTDSA-N 0 0 416.478 2.282 50 0 HEAARN O=C1CN(Cc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000036601782 569205284 /nfs/dbraw/zinc/20/52/84/569205284.db2.gz PRHSNXBDVVEWJR-QZTJIDSGSA-N 0 0 408.882 2.494 50 0 HEAARN COc1ccc2c(c1)[C@@]1(CCN(S(=O)(=O)c3cc(F)cc(F)c3)C1)C(=O)N2C ZINC000065249443 569205926 /nfs/dbraw/zinc/20/59/26/569205926.db2.gz NKUAWOMXWNDRDY-IBGZPJMESA-N 0 0 408.426 2.282 50 0 biogenic HEAARN CCn1nc(C)c(S(=O)(=O)N2CCN(Cc3ccc(OC)cc3OC)CC2)c1C ZINC000036614659 569206757 /nfs/dbraw/zinc/20/67/57/569206757.db2.gz ZPYCWVMRVSSTPX-UHFFFAOYSA-N 0 0 422.551 2.044 50 0 HEAARN Cc1c(S(=O)(=O)NC[C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)cnn1C ZINC000036614746 569206766 /nfs/dbraw/zinc/20/67/66/569206766.db2.gz NFZMTEDISYAOKX-JTQLQIEISA-N 0 0 405.446 2.436 50 0 HEAARN CCN1CCn2cc(S(=O)(=O)NCc3ccc(C(F)(F)F)cc3)cc2C1=O ZINC000065254728 569207387 /nfs/dbraw/zinc/20/73/87/569207387.db2.gz GIFMIFPZEKWKKH-UHFFFAOYSA-N 0 0 401.410 2.461 50 0 HEAARN COCCN1CCn2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)cc2C1=O ZINC000065254852 569207538 /nfs/dbraw/zinc/20/75/38/569207538.db2.gz XNLJJWRBJNRLTB-UHFFFAOYSA-N 0 0 401.847 2.184 50 0 HEAARN Cc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1 ZINC000036619702 569212165 /nfs/dbraw/zinc/21/21/65/569212165.db2.gz YNLSTPHBKKHSNY-QGZVFWFLSA-N 0 0 413.499 2.071 50 0 HEAARN Cc1c2ccc(O)cc2oc(=O)c1CC(=O)N1C[C@H]2C[C@@H](C1)[C@@H]1CCCC(=O)N1C2 ZINC000524731865 569212429 /nfs/dbraw/zinc/21/24/29/569212429.db2.gz MWLGXSSWMDPVSF-VCBZYWHSSA-N 0 0 410.470 2.209 50 0 HEAARN O=C(NCCN1CCOCC1)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2 ZINC000065266279 569213039 /nfs/dbraw/zinc/21/30/39/569213039.db2.gz MCSSUPLFGDZBTA-QGZVFWFLSA-N 0 0 405.564 2.219 50 0 biogenic HEAARN O=C(NCc1nc(Cc2ccccc2)no1)c1c2c(sc1-n1cnnn1)CCC2 ZINC000524735818 569214368 /nfs/dbraw/zinc/21/43/68/569214368.db2.gz ZWFPDVJNOUVTLC-UHFFFAOYSA-N 0 0 407.459 2.116 50 0 HEAARN CC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NCc2ccc(F)cc2)CC3)CC1 ZINC000065273351 569216043 /nfs/dbraw/zinc/21/60/43/569216043.db2.gz TWGTVRAAHMRUHP-INIZCTEOSA-N 0 0 416.522 2.372 50 0 HEAARN CC(C)C(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NCc2ccco2)CC3)CC1 ZINC000065273633 569216208 /nfs/dbraw/zinc/21/62/08/569216208.db2.gz CJQGYIFFRIIFDR-HNNXBMFYSA-N 0 0 416.547 2.462 50 0 HEAARN CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(Cl)cc1 ZINC000007068445 569216245 /nfs/dbraw/zinc/21/62/45/569216245.db2.gz IVROKKHCAPTFTL-QGZVFWFLSA-N 0 0 408.907 2.190 50 0 HEAARN Cn1nc(C(=O)Nc2ccccc2C(=O)NCC(F)(F)F)c2ccccc2c1=O ZINC000007067759 569216270 /nfs/dbraw/zinc/21/62/70/569216270.db2.gz HJYBNKGBIPYGKE-UHFFFAOYSA-N 0 0 404.348 2.478 50 0 HEAARN O=C(Cn1nc2nc(N3CCCCCC3)ccn2c1=O)Nc1cc(F)cc(F)c1 ZINC000065307944 569219923 /nfs/dbraw/zinc/21/99/23/569219923.db2.gz DWQOJFJWKXVNGT-UHFFFAOYSA-N 0 0 402.405 2.188 50 0 HEAARN COc1cccc(CNC(=O)CN2CCCN(Cc3ccccc3C)S2(=O)=O)c1 ZINC000065304972 569220356 /nfs/dbraw/zinc/22/03/56/569220356.db2.gz GZOWEQKULJHEML-UHFFFAOYSA-N 0 0 417.531 2.073 50 0 HEAARN Cc1cccc(NC(=O)Cn2nc3n(c4ccsc4c(=O)n3CC(C)C)c2=O)c1 ZINC000065305235 569220466 /nfs/dbraw/zinc/22/04/66/569220466.db2.gz FNAURHXYXGKVAH-UHFFFAOYSA-N 0 0 411.487 2.476 50 0 HEAARN O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(c2nnc3ccccn32)C1 ZINC000065312550 569222168 /nfs/dbraw/zinc/22/21/68/569222168.db2.gz NHUILEGFKBNYEJ-KRWDZBQOSA-N 0 0 406.490 2.421 50 0 HEAARN COc1ccc(S(=O)(=O)NCCCN2CCO[C@H](c3ccccc3)C2)cc1OC ZINC000036700217 569222623 /nfs/dbraw/zinc/22/26/23/569222623.db2.gz PKDOPWZSKLZERR-NRFANRHFSA-N 0 0 420.531 2.446 50 0 HEAARN CCOc1ccc([C@H](C)NC(=O)CCn2cnc3c(cnn3C)c2=O)cc1OCC ZINC000036758940 569227002 /nfs/dbraw/zinc/22/70/02/569227002.db2.gz BMVPPBAOZIGSIP-AWEZNQCLSA-N 0 0 413.478 2.195 50 0 HEAARN COC(=O)c1cc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1OC ZINC000007214732 569229042 /nfs/dbraw/zinc/22/90/42/569229042.db2.gz SAGJNIGKKZHZDM-UHFFFAOYSA-N 0 0 407.444 2.122 50 0 HEAARN Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)Nc2cccc(F)c2)cc1C ZINC000007258571 569230697 /nfs/dbraw/zinc/23/06/97/569230697.db2.gz GPFCPMJKTXEFGQ-CQSZACIVSA-N 0 0 408.451 2.291 50 0 HEAARN Cc1ccc(NC(=O)[C@H](C)Sc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)cc1 ZINC000007270943 569231481 /nfs/dbraw/zinc/23/14/81/569231481.db2.gz PIWJUXMRSKEMGZ-UONOGXRCSA-N 0 0 408.549 2.220 50 0 HEAARN CS(=O)(=O)c1ccc(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)nn1 ZINC000007428093 569238527 /nfs/dbraw/zinc/23/85/27/569238527.db2.gz BZRHJWLWFXKMAN-UHFFFAOYSA-N 0 0 407.448 2.487 50 0 HEAARN COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N1CCCCC1 ZINC000065615093 569238731 /nfs/dbraw/zinc/23/87/31/569238731.db2.gz AURFICMYTMNMDV-PBHICJAKSA-N 0 0 421.925 2.470 50 0 HEAARN O=C(COc1ccc(-c2nnco2)cc1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000007433488 569239013 /nfs/dbraw/zinc/23/90/13/569239013.db2.gz HLEXYWSQFFORBA-QGZVFWFLSA-N 0 0 413.455 2.336 50 0 HEAARN Cn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nnc1-c1ccco1 ZINC000007442235 569239220 /nfs/dbraw/zinc/23/92/20/569239220.db2.gz ZWLRVVVEDULAEA-UHFFFAOYSA-N 0 0 417.516 2.213 50 0 HEAARN O=C(COC(=O)c1ccc(Cl)cc1O)N1CCN(C(=O)c2cccs2)CC1 ZINC000007442207 569239275 /nfs/dbraw/zinc/23/92/75/569239275.db2.gz MSPITWJRYSVYPR-UHFFFAOYSA-N 0 0 408.863 2.249 50 0 HEAARN CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O ZINC000007473403 569240254 /nfs/dbraw/zinc/24/02/54/569240254.db2.gz IFVZXWHEWXLZCS-DMPWYTOCSA-N 0 0 415.490 2.176 50 0 HEAARN C[C@@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000037212980 569240484 /nfs/dbraw/zinc/24/04/84/569240484.db2.gz WTZMMZBVOTYGBN-HNNXBMFYSA-N 0 0 413.971 2.484 50 0 HEAARN COc1ccc(CCN2C[C@H](C(=O)N(C)C[C@@H]3CCCC[C@@H]3O)CC2=O)cc1OC ZINC000170592900 569241108 /nfs/dbraw/zinc/24/11/08/569241108.db2.gz LPADEWGVYOJYMA-OTWHNJEPSA-N 0 0 418.534 2.104 50 0 HEAARN CCc1ccc(-c2noc([C@@H]3CC(=O)N(c4cccc(S(N)(=O)=O)c4)C3)n2)cc1 ZINC000170606773 569244791 /nfs/dbraw/zinc/24/47/91/569244791.db2.gz QVRHGZJWLLWEBG-OAHLLOKOSA-N 0 0 412.471 2.467 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)CSc1nnc(-n2nc(C)cc2C)n1N ZINC000007530419 569246146 /nfs/dbraw/zinc/24/61/46/569246146.db2.gz PTTUGRPTGVGGTC-UHFFFAOYSA-N 0 0 407.887 2.187 50 0 HEAARN CCc1ccc(-c2nc(CS(=O)(=O)c3nnc4[nH]c(=O)c(C)nn43)cs2)cc1 ZINC000170617086 569247737 /nfs/dbraw/zinc/24/77/37/569247737.db2.gz ONBCHZLHPUCKIR-UHFFFAOYSA-N 0 0 416.488 2.193 50 0 HEAARN COc1c(O)cccc1[C@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(C)=O ZINC000170618991 569248311 /nfs/dbraw/zinc/24/83/11/569248311.db2.gz ZYANEGHFAWCVIN-QGZVFWFLSA-N 0 0 403.460 2.470 50 0 HEAARN CC(C)(C)c1ccc(C(=O)N2CSC[C@H]2C(=O)N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000170621558 569248443 /nfs/dbraw/zinc/24/84/43/569248443.db2.gz SUKVLIZHVKEDTM-WBVHZDCISA-N 0 0 403.548 2.223 50 0 HEAARN O=C(N[C@@H]1CCN(c2ccccc2OC(F)F)C1)c1ccc2c(c1)C(=O)NC2=O ZINC000170629714 569250798 /nfs/dbraw/zinc/25/07/98/569250798.db2.gz HTJFZXOSYDWQKM-GFCCVEGCSA-N 0 0 401.369 2.180 50 0 HEAARN O=C([O-])[C@H](CC(=O)NCc1ccccc1Cl)C[NH+]1CCN(c2ccccn2)CC1 ZINC000071284153 569251930 /nfs/dbraw/zinc/25/19/30/569251930.db2.gz RSCYMDPXCCXQSJ-QGZVFWFLSA-N 0 0 416.909 2.264 50 0 HEAARN COc1ccc2nnc(CCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)n2n1 ZINC000071286759 569252287 /nfs/dbraw/zinc/25/22/87/569252287.db2.gz VOKZSGSCFZEFCP-UHFFFAOYSA-N 0 0 415.881 2.229 50 0 HEAARN O=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)Nc1nncs1 ZINC000071287946 569252423 /nfs/dbraw/zinc/25/24/23/569252423.db2.gz HXKFSPNXNWOEQR-UHFFFAOYSA-N 0 0 410.503 2.193 50 0 HEAARN C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2ncc(-c3ccccc3)o2)C1=O ZINC000009996008 569252722 /nfs/dbraw/zinc/25/27/22/569252722.db2.gz BZYYKAFRJHVBJV-NRFANRHFSA-N 0 0 415.413 2.285 50 0 HEAARN COc1ccc(SCC(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)cc1 ZINC000010219220 569253809 /nfs/dbraw/zinc/25/38/09/569253809.db2.gz PJVBOAIMWOGPKQ-UHFFFAOYSA-N 0 0 419.528 2.491 50 0 HEAARN CS(=O)(=O)N1CCC[C@H](C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)C1 ZINC000013790085 569257748 /nfs/dbraw/zinc/25/77/48/569257748.db2.gz RQJZSOAJCLIWQW-LBPRGKRZSA-N 0 0 409.489 2.149 50 0 HEAARN COc1ccc(CCNC(=O)Cn2cnc(-c3ccc(F)cc3)cc2=O)cc1OC ZINC000013807993 569257950 /nfs/dbraw/zinc/25/79/50/569257950.db2.gz YLJSHXZBMVOSCD-UHFFFAOYSA-N 0 0 411.433 2.426 50 0 HEAARN CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000014024237 569258358 /nfs/dbraw/zinc/25/83/58/569258358.db2.gz IHQUOCLOMMCGTO-HXUWFJFHSA-N 0 0 417.531 2.419 50 0 HEAARN COc1ccc(C(=O)NCCCn2nc(C)cc2C)nc1I ZINC000089594186 569261002 /nfs/dbraw/zinc/26/10/02/569261002.db2.gz JKQNCAIJLUSVSD-UHFFFAOYSA-N 0 0 414.247 2.328 50 0 HEAARN COc1cc(NC(=O)Cn2nc3ccc(SC(C)C)nn3c2=O)cc(OC)c1 ZINC000016844532 569264994 /nfs/dbraw/zinc/26/49/94/569264994.db2.gz GDCXAWGBYZHYPX-UHFFFAOYSA-N 0 0 403.464 2.047 50 0 HEAARN Cc1nn(-c2nc(C)cc(=O)[nH]2)c(C)c1CCC(=O)NCc1c(F)cccc1F ZINC000016849713 569265643 /nfs/dbraw/zinc/26/56/43/569265643.db2.gz GYRLYRGJRVUCMX-UHFFFAOYSA-N 0 0 401.417 2.408 50 0 HEAARN CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1 ZINC000089893431 569267867 /nfs/dbraw/zinc/26/78/67/569267867.db2.gz GSSSWDWMJMGXGT-UHFFFAOYSA-N 0 0 415.559 2.433 50 0 HEAARN COc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(OC)cc3)ccc2=O)cc1 ZINC000016954113 569268474 /nfs/dbraw/zinc/26/84/74/569268474.db2.gz GDSKZFDEBSRVEN-UHFFFAOYSA-N 0 0 408.414 2.152 50 0 HEAARN COc1ccc(C2(CNC(=O)CN3C(=O)c4ccccc4C3=O)CCOCC2)cc1 ZINC000016969328 569269508 /nfs/dbraw/zinc/26/95/08/569269508.db2.gz VZDLJQQQQJDFRU-UHFFFAOYSA-N 0 0 408.454 2.156 50 0 HEAARN CCOc1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2=O)cc1 ZINC000017015138 569271653 /nfs/dbraw/zinc/27/16/53/569271653.db2.gz NXVINTHIBRDKNQ-FQEVSTJZSA-N 0 0 418.453 2.347 50 0 biogenic HEAARN COc1cn(CC(=O)Nc2ccc(C)c(Cl)c2)c(CN2CCOCC2)cc1=O ZINC000017120735 569275145 /nfs/dbraw/zinc/27/51/45/569275145.db2.gz NJTXCAAVDXWDBF-UHFFFAOYSA-N 0 0 405.882 2.290 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c([O-])[nH]c(=O)n(-c2ccc(F)cc2)c1=O ZINC000002130323 569287230 /nfs/dbraw/zinc/28/72/30/569287230.db2.gz ZJAOOEFPTNWAPN-LJQANCHMSA-N 0 0 422.416 2.096 50 0 biogenic HEAARN CCOC(=O)C1CCN(c2nc3nn(C)c(N)c3c(-c3cccc(OC)c3)n2)CC1 ZINC000037375971 569287978 /nfs/dbraw/zinc/28/79/78/569287978.db2.gz TVZBYNUQQDDMBR-UHFFFAOYSA-N 0 0 410.478 2.401 50 0 HEAARN COc1ccc2cnn(CC(=O)N[C@H](C)c3nc4ccccc4[nH]3)c(=O)c2c1OC ZINC000252478051 569288627 /nfs/dbraw/zinc/28/86/27/569288627.db2.gz ABKYROLVUPQXPB-GFCCVEGCSA-N 0 0 407.430 2.167 50 0 HEAARN Cc1oc2cc(OCC(=O)NCO)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000002154275 569290207 /nfs/dbraw/zinc/29/02/07/569290207.db2.gz CTANGDFFNJQRQH-UHFFFAOYSA-N 0 0 411.410 2.375 50 0 biogenic HEAARN O=C(C[C@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)N[C@@H](CO)c1ccccc1 ZINC000252509231 569291494 /nfs/dbraw/zinc/29/14/94/569291494.db2.gz YGWSERVCOUHWEX-SJORKVTESA-N 0 0 401.850 2.205 50 0 HEAARN CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC ZINC000002168578 569292852 /nfs/dbraw/zinc/29/28/52/569292852.db2.gz HLVUKLUGHITONG-SFQUDFHCSA-N 0 0 420.487 2.379 50 0 HEAARN C[C@H](NC(=O)CCc1nc(-c2ccccc2)no1)c1ccc(S(N)(=O)=O)cc1 ZINC000027324088 569293490 /nfs/dbraw/zinc/29/34/90/569293490.db2.gz LXRXEXHHWJUAJO-ZDUSSCGKSA-N 0 0 400.460 2.194 50 0 HEAARN O=C(CC[C@H]1NC(=O)N(Cc2ccccc2)C1=O)Nc1ccc(Cn2cncn2)cc1 ZINC000252549298 569294011 /nfs/dbraw/zinc/29/40/11/569294011.db2.gz RCUAQIMSQTYUQM-LJQANCHMSA-N 0 0 418.457 2.370 50 0 HEAARN COc1ccc(CN2C(=O)N[C@H](CC(=O)N3CCO[C@H](c4ccccc4)C3)C2=O)cc1 ZINC000252550862 569294126 /nfs/dbraw/zinc/29/41/26/569294126.db2.gz SZARIVSTNJAPSR-UXHICEINSA-N 0 0 423.469 2.310 50 0 HEAARN COc1ccc(CCN2C(=O)N[C@H](CC(=O)Nc3cccc(C)n3)C2=O)cc1OC ZINC000252549911 569294177 /nfs/dbraw/zinc/29/41/77/569294177.db2.gz RWVRKMMEZLMIDT-OAHLLOKOSA-N 0 0 412.446 2.103 50 0 HEAARN COc1cccc2c1ccn2CCNC(=O)CC[C@H]1NC(=O)N(Cc2ccco2)C1=O ZINC000252569145 569294306 /nfs/dbraw/zinc/29/43/06/569294306.db2.gz WCKCWLHHJZVXSK-QGZVFWFLSA-N 0 0 424.457 2.464 50 0 HEAARN O=c1cc(Cn2nnc(-c3ccc(F)cc3)n2)nc2ccc(Br)cn12 ZINC000007606930 569295163 /nfs/dbraw/zinc/29/51/63/569295163.db2.gz MFAHTGSMCFQBOT-UHFFFAOYSA-N 0 0 401.199 2.298 50 0 HEAARN CN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000007645846 569298376 /nfs/dbraw/zinc/29/83/76/569298376.db2.gz NQKGIUGNANZJQN-SFHVURJKSA-N 0 0 401.484 2.080 50 0 HEAARN COc1cc2c(cc1OC)CN(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)CC2 ZINC000007652571 569299057 /nfs/dbraw/zinc/29/90/57/569299057.db2.gz BMKADRBVUPPOAA-UHFFFAOYSA-N 0 0 415.515 2.350 50 0 HEAARN O=C([C@@H]1COc2ccccc2O1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 ZINC000007671655 569300198 /nfs/dbraw/zinc/30/01/98/569300198.db2.gz PPOHTANPNNYGMR-QRWLVFNGSA-N 0 0 421.453 2.271 50 0 HEAARN Cc1ccccc1NC(=O)[C@@H](C)N1CCN(CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000037470499 569300539 /nfs/dbraw/zinc/30/05/39/569300539.db2.gz LSCKNPPOYGRNDN-WSTZPKSXSA-N 0 0 400.567 2.444 50 0 HEAARN COc1ccc(NC(=O)Cc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000007687667 569300716 /nfs/dbraw/zinc/30/07/16/569300716.db2.gz NVIPRFDNDHDTFI-UHFFFAOYSA-N 0 0 408.451 2.036 50 0 HEAARN CC1(C)O[C@H]2[C@@H](O[C@H]([C@@H]3NC(=O)[C@@H]3Oc3ccccc3)[C@@H]2OCc2ccccc2)O1 ZINC000252617662 569301581 /nfs/dbraw/zinc/30/15/81/569301581.db2.gz KXYQLKUVJDJTRD-DAKQKNLNSA-N 0 0 411.454 2.394 50 0 HEAARN O=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000007707051 569301606 /nfs/dbraw/zinc/30/16/06/569301606.db2.gz DXYOJXHNZMUQKS-VQIMIIECSA-N 0 0 419.524 2.367 50 0 HEAARN CCOC(=O)N1CCN(C(=O)CNc2ccccc2C(=O)NCc2ccccc2)CC1 ZINC000007718825 569301857 /nfs/dbraw/zinc/30/18/57/569301857.db2.gz UZZRCAHKFULZNM-UHFFFAOYSA-N 0 0 424.501 2.329 50 0 HEAARN COc1cccc(C(=O)N2CCC([C@@H](NC(=O)C3CC3)C(=O)N3CCCC3)CC2)c1 ZINC000037523190 569303433 /nfs/dbraw/zinc/30/34/33/569303433.db2.gz DZUZCEQNOCSZRS-HXUWFJFHSA-N 0 0 413.518 2.065 50 0 HEAARN CSc1cccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)c1 ZINC000007737395 569304813 /nfs/dbraw/zinc/30/48/13/569304813.db2.gz VPSITHHITBQVLQ-UHFFFAOYSA-N 0 0 408.501 2.177 50 0 HEAARN COc1cccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3OC)n2N)c1 ZINC000007736578 569305053 /nfs/dbraw/zinc/30/50/53/569305053.db2.gz XSNYWXHAWWDJMS-UHFFFAOYSA-N 0 0 415.475 2.416 50 0 HEAARN CC(C)[C@@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc2c(c1)OCCCO2 ZINC000007764247 569307933 /nfs/dbraw/zinc/30/79/33/569307933.db2.gz VRYDISQYVKADHR-OAQYLSRUSA-N 0 0 408.458 2.466 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)c1ccc(C)s1 ZINC000007778597 569308902 /nfs/dbraw/zinc/30/89/02/569308902.db2.gz MNYZHEKFBIVCEC-UHFFFAOYSA-N 0 0 406.460 2.334 50 0 HEAARN C[C@H](Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccccc1F ZINC000007779623 569309311 /nfs/dbraw/zinc/30/93/11/569309311.db2.gz NAUXQYRKASKKIN-AWEZNQCLSA-N 0 0 407.467 2.286 50 0 HEAARN NC(=O)NC(=O)[C@H](Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1 ZINC000007781077 569309885 /nfs/dbraw/zinc/30/98/85/569309885.db2.gz DMWBAMGIPZCXCK-QGZVFWFLSA-N 0 0 411.487 2.481 50 0 HEAARN Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCN1C(=O)NC2(CCCC2)C1=O ZINC000007824978 569313167 /nfs/dbraw/zinc/31/31/67/569313167.db2.gz UGNARTLNALRTPK-UHFFFAOYSA-N 0 0 423.517 2.419 50 0 HEAARN CS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1 ZINC000007916388 569321685 /nfs/dbraw/zinc/32/16/85/569321685.db2.gz NJOLNNHMEHLTLC-KRWDZBQOSA-N 0 0 408.907 2.190 50 0 HEAARN Cc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n3C2)cc1Cl ZINC000002262999 569325460 /nfs/dbraw/zinc/32/54/60/569325460.db2.gz XCWXIYOMTXAKRL-MSUUIHNZSA-N 0 0 410.886 2.078 50 0 HEAARN CCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@H]1c1cccnc1 ZINC000002253693 569326089 /nfs/dbraw/zinc/32/60/89/569326089.db2.gz TWWALKMAOMGAGF-GOSISDBHSA-N 0 0 418.453 2.253 50 0 HEAARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000090650379 569359034 /nfs/dbraw/zinc/35/90/34/569359034.db2.gz BWCPGWRDUCWIIR-FHOHSZRWSA-N 0 0 406.519 2.432 50 0 HEAARN CC(C)(C)OC(=O)N1CC2(C1)[C@@H](NC(=O)OCc1ccccc1)CCS2(=O)=O ZINC000095627034 569359127 /nfs/dbraw/zinc/35/91/27/569359127.db2.gz CKWSIHUPIGVVKT-HNNXBMFYSA-N 0 0 410.492 2.089 50 0 HEAARN CC(=O)OCCNC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1 ZINC000027532536 569367818 /nfs/dbraw/zinc/36/78/18/569367818.db2.gz MFSSOTVNEGEADT-RVDMUPIBSA-N 0 0 421.247 2.492 50 0 HEAARN COc1ccc(C(=O)NC[C@@H](CO)C(C)C)cc1S(=O)(=O)N1CCCCCC1 ZINC000253420217 569367820 /nfs/dbraw/zinc/36/78/20/569367820.db2.gz OCPRQAHHJOIEGP-KRWDZBQOSA-N 0 0 412.552 2.254 50 0 HEAARN Cc1cccc(NC(=O)[C@@H]2CSCN2C(=O)c2ccc(C(N)=O)c(Cl)n2)c1 ZINC000253432188 569370059 /nfs/dbraw/zinc/37/00/59/569370059.db2.gz WSXQLJYVJBJSSY-AWEZNQCLSA-N 0 0 404.879 2.296 50 0 HEAARN O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000253623911 569383374 /nfs/dbraw/zinc/38/33/74/569383374.db2.gz SPEFKEQLYHKLEC-CVEARBPZSA-N 0 0 404.470 2.466 50 0 biogenic HEAARN NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2N)cc1 ZINC000002365962 569388093 /nfs/dbraw/zinc/38/80/93/569388093.db2.gz VZXTYTUWPRXPOA-UHFFFAOYSA-N 0 0 402.867 2.142 50 0 HEAARN O=C(COC(=O)COc1ccc(Br)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000012997370 569406295 /nfs/dbraw/zinc/40/62/95/569406295.db2.gz JBRPJCQPTNTWGS-UHFFFAOYSA-N 0 0 420.219 2.179 50 0 HEAARN CCC(=O)N(c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)s1)C1CC1 ZINC000013120846 569409503 /nfs/dbraw/zinc/40/95/03/569409503.db2.gz WIUGRYVLJSTGDL-UHFFFAOYSA-N 0 0 418.504 2.344 50 0 HEAARN Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCC[C@H](C)C3)c(=O)c2c1C ZINC000002455868 569409772 /nfs/dbraw/zinc/40/97/72/569409772.db2.gz UNXQTSCNNIBTNL-ZDUSSCGKSA-N 0 0 404.536 2.230 50 0 HEAARN Cc1ccccc1CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000013371944 569413044 /nfs/dbraw/zinc/41/30/44/569413044.db2.gz GJWACHPADXWZEX-ROUUACIJSA-N 0 0 413.948 2.378 50 0 HEAARN O=C([C@@H](c1cccc(F)c1)N1CCOCC1)N1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000328591815 569415119 /nfs/dbraw/zinc/41/51/19/569415119.db2.gz OOXVMPSZCSEYKA-YSIASYRMSA-N 0 0 404.507 2.495 50 0 HEAARN CN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1CCC[C@H]1S(C)(=O)=O ZINC000078879516 569421420 /nfs/dbraw/zinc/42/14/20/569421420.db2.gz PGMCTRASRLTYTJ-HZPDHXFCSA-N 0 0 402.557 2.448 50 0 HEAARN COc1ccccc1CNS(=O)(=O)c1cc2[nH]c(=O)[nH]c2cc1Br ZINC000078967558 569422286 /nfs/dbraw/zinc/42/22/86/569422286.db2.gz CQSHZEUIZWDDQB-UHFFFAOYSA-N 0 0 412.265 2.106 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)NCCc3nnc(-c4ccccc4)o3)CC2=O)cc1 ZINC000078976135 569422760 /nfs/dbraw/zinc/42/27/60/569422760.db2.gz NBDLTANYDYDQDO-MRXNPFEDSA-N 0 0 406.442 2.457 50 0 HEAARN COCCOc1ccc(S(=O)(=O)N[C@H](CC(=O)OC)Cc2ccccc2)cc1 ZINC000079012817 569423602 /nfs/dbraw/zinc/42/36/02/569423602.db2.gz RMKQCLPRVVJALL-KRWDZBQOSA-N 0 0 407.488 2.165 50 0 HEAARN CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc3c(c2)OC[C@@H]3O)c1 ZINC000079016382 569423928 /nfs/dbraw/zinc/42/39/28/569423928.db2.gz FLIRWJFGAVFXIL-SFHVURJKSA-N 0 0 420.487 2.160 50 0 HEAARN C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1cc(C(F)(F)F)cc3c1OCC(=O)N3)CS2 ZINC000079015580 569423954 /nfs/dbraw/zinc/42/39/54/569423954.db2.gz JCBVYEJHBYJZOM-MEDUHNTESA-N 0 0 415.393 2.429 50 0 HEAARN CC1(C)CN=C(N2CCN(S(=O)(=O)c3cnn(Cc4ccccc4)c3)CC2)S1 ZINC000079062465 569426415 /nfs/dbraw/zinc/42/64/15/569426415.db2.gz SPQIIXJJBDIQRR-UHFFFAOYSA-N 0 0 419.576 2.119 50 0 HEAARN COc1ccc(-c2cc(C(=O)N3CCN(CCc4ccccn4)CC3)n(C)n2)cc1 ZINC000079490975 569432503 /nfs/dbraw/zinc/43/25/03/569432503.db2.gz AQEHUOSQABTOTD-UHFFFAOYSA-N 0 0 405.502 2.491 50 0 HEAARN CC(C)n1cc(CCCC(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c2ccccc21 ZINC000079493511 569432589 /nfs/dbraw/zinc/43/25/89/569432589.db2.gz NXMILMDETVHYDT-UHFFFAOYSA-N 0 0 420.579 2.496 50 0 HEAARN O=C(c1ccco1)N1CCN(C(=O)C2CCN(C(=O)c3cccs3)CC2)CC1 ZINC000010220108 571047401 /nfs/dbraw/zinc/04/74/01/571047401.db2.gz RQBFOUIDJALBEP-UHFFFAOYSA-N 0 0 401.488 2.178 50 0 HEAARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(C)cc2)C1=O ZINC000008481889 571055188 /nfs/dbraw/zinc/05/51/88/571055188.db2.gz BMUORZKZPIIAFH-HSZRJFAPSA-N 0 0 422.485 2.249 50 0 HEAARN Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000008490534 571056454 /nfs/dbraw/zinc/05/64/54/571056454.db2.gz UFOOSAFNRRFONG-UHFFFAOYSA-N 0 0 418.906 2.454 50 0 HEAARN CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Cl)C2=O)cc1 ZINC000008503210 571062935 /nfs/dbraw/zinc/06/29/35/571062935.db2.gz UUAOIJMMBDFRTF-FQEVSTJZSA-N 0 0 414.849 2.105 50 0 HEAARN O=C(c1n[nH]nc1Nc1ccccc1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000067284416 571063574 /nfs/dbraw/zinc/06/35/74/571063574.db2.gz RFBMITYZZVICDC-UHFFFAOYSA-N 0 0 424.436 2.374 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)Cn2c(=O)c(CCO)c(C)nc2-c2ccccc2)cc1 ZINC000067300342 571073609 /nfs/dbraw/zinc/07/36/09/571073609.db2.gz LHYNXTFDLYQPSP-UHFFFAOYSA-N 0 0 420.469 2.351 50 0 HEAARN O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1 ZINC000038729502 571074822 /nfs/dbraw/zinc/07/48/22/571074822.db2.gz MHYPFHWOLJEEMK-WOJBJXKFSA-N 0 0 419.460 2.495 50 0 HEAARN CCOc1ccccc1-n1ccn(CC(=O)NCc2ccc(C)c(C)c2)c(=O)c1=O ZINC000067319841 571076989 /nfs/dbraw/zinc/07/69/89/571076989.db2.gz CTSVMFNPFRTWBE-UHFFFAOYSA-N 0 0 407.470 2.331 50 0 HEAARN Cc1c(C(=O)Nc2ccc(F)c(F)c2)nnn1CC(=O)Nc1ccc2c(c1)OCO2 ZINC000067322858 571078354 /nfs/dbraw/zinc/07/83/54/571078354.db2.gz CGFOJMREIOZDQK-UHFFFAOYSA-N 0 0 415.356 2.484 50 0 HEAARN CCN(CC)C(=O)c1sc(NC(=O)c2nc3ncccn3n2)c(C(=O)OC)c1C ZINC000008590507 571085126 /nfs/dbraw/zinc/08/51/26/571085126.db2.gz WAXFZMMPDXZGAK-UHFFFAOYSA-N 0 0 416.463 2.015 50 0 HEAARN COc1ccc(OC)c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 ZINC000038834802 571085898 /nfs/dbraw/zinc/08/58/98/571085898.db2.gz DKVZPJIRGGXCKL-SFHVURJKSA-N 0 0 406.460 2.178 50 0 HEAARN COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 ZINC000038851909 571088454 /nfs/dbraw/zinc/08/84/54/571088454.db2.gz IWPSXBZBLRGNIS-SFHVURJKSA-N 0 0 418.471 2.256 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2C[C@@H]1C(=O)NC(C)C ZINC000008608400 571093434 /nfs/dbraw/zinc/09/34/34/571093434.db2.gz MVSINAOTPXJUJF-LJQANCHMSA-N 0 0 407.536 2.054 50 0 HEAARN CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCc1ccccc1OC ZINC000008619064 571096125 /nfs/dbraw/zinc/09/61/25/571096125.db2.gz QNOXUAQSRKDRHI-UHFFFAOYSA-N 0 0 402.447 2.176 50 0 biogenic HEAARN CC(C)CCNC(=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000008621458 571096492 /nfs/dbraw/zinc/09/64/92/571096492.db2.gz KYNMJSHJZBWKAW-UHFFFAOYSA-N 0 0 422.485 2.354 50 0 HEAARN Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1 ZINC000008637856 571097502 /nfs/dbraw/zinc/09/75/02/571097502.db2.gz MDVJDXUCNSNPHX-UHFFFAOYSA-N 0 0 414.483 2.339 50 0 HEAARN CCCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccccc2Cl)n(C)c1=O ZINC000008724529 571107735 /nfs/dbraw/zinc/10/77/35/571107735.db2.gz JZTTXGQLAZPNPP-UHFFFAOYSA-N 0 0 400.870 2.356 50 0 HEAARN CCOCCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C ZINC000008725098 571108039 /nfs/dbraw/zinc/10/80/39/571108039.db2.gz QXKHTARDXXZDCQ-MRXNPFEDSA-N 0 0 424.505 2.047 50 0 HEAARN COc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)N3CCC(C)CC3)C2)c1 ZINC000008811702 571120921 /nfs/dbraw/zinc/12/09/21/571120921.db2.gz JPTPMMYUDUHQJO-GOSISDBHSA-N 0 0 409.552 2.000 50 0 HEAARN CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3F)cc2C1 ZINC000008840418 571123245 /nfs/dbraw/zinc/12/32/45/571123245.db2.gz PVTUCEQIQNYFTD-UHFFFAOYSA-N 0 0 412.508 2.475 50 0 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CS(=O)(=O)c1ccc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1 ZINC000040105367 571166226 /nfs/dbraw/zinc/16/62/26/571166226.db2.gz HNUIVCRYUFXVQY-UHFFFAOYSA-N 0 0 404.463 2.264 50 0 HEAARN Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC[C@@H]2COc3ccccc3O2)C(C)C)cc1 ZINC000008938949 571166235 /nfs/dbraw/zinc/16/62/35/571166235.db2.gz SDBDRGJHLCSMQP-UZLBHIALSA-N 0 0 418.515 2.254 50 0 HEAARN O=C(C1CC1)N1CCN(C(=O)[C@H]2CCCN(c3ncccc3C(F)(F)F)C2)CC1 ZINC000040107235 571167497 /nfs/dbraw/zinc/16/74/97/571167497.db2.gz HNKLFTLROGUSQG-HNNXBMFYSA-N 0 0 410.440 2.398 50 0 HEAARN COc1ccccc1N1CCN(C(=O)Cc2c(C)nc(-c3cccnc3)[nH]c2=O)CC1 ZINC000040116287 571173930 /nfs/dbraw/zinc/17/39/30/571173930.db2.gz XNUHCIUWQFBMIF-UHFFFAOYSA-N 0 0 419.485 2.040 50 0 HEAARN O=C(CN1CCN(C(=O)CN2CCCCCCC2=O)CC1)Nc1ccccc1Cl ZINC000040119549 571175584 /nfs/dbraw/zinc/17/55/84/571175584.db2.gz SUJJUZBVQSVWMW-UHFFFAOYSA-N 0 0 420.941 2.215 50 0 HEAARN CNS(=O)(=O)c1cc(NC(=O)N(C)CC(=O)N(C)C2CCCCC2)ccc1C ZINC000040120184 571176189 /nfs/dbraw/zinc/17/61/89/571176189.db2.gz BDPZCAXRMQDTIR-UHFFFAOYSA-N 0 0 410.540 2.158 50 0 HEAARN COC(=O)c1ccccc1N(C)C(=O)CN1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 ZINC000040120257 571176268 /nfs/dbraw/zinc/17/62/68/571176268.db2.gz CJCLVILSXXVFNA-KRWDZBQOSA-N 0 0 414.458 2.002 50 0 HEAARN CS(=O)(=O)Nc1ccc(NC(=O)CCS(=O)(=O)C2CCCC2)cc1Cl ZINC000040120585 571176588 /nfs/dbraw/zinc/17/65/88/571176588.db2.gz XFPUYCRYGQOAIV-UHFFFAOYSA-N 0 0 408.929 2.398 50 0 HEAARN CC(C)c1ccc(SCC(=O)NCCS(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000040121179 571177171 /nfs/dbraw/zinc/17/71/71/571177171.db2.gz DNTBECGVIJQSEH-HOTGVXAUSA-N 0 0 414.593 2.457 50 0 HEAARN Cc1ccc2nc(COC(=O)C3=NN(Cc4ccccc4)C(=O)CC3)cc(=O)n2c1 ZINC000040133339 571185976 /nfs/dbraw/zinc/18/59/76/571185976.db2.gz ORYUFYSWNMUAQU-UHFFFAOYSA-N 0 0 404.426 2.225 50 0 HEAARN CCn1c2ccccc2n(CC(=O)N2CCC[C@@H](C(=O)Nc3ccccn3)C2)c1=O ZINC000040146968 571196734 /nfs/dbraw/zinc/19/67/34/571196734.db2.gz QVWZUGQWEIKWOS-MRXNPFEDSA-N 0 0 407.474 2.095 50 0 HEAARN O=C1CCCN1c1ccc(S(=O)(=O)N2CCNC(=O)C[C@@H]2c2ccccc2)cc1 ZINC000040149726 571196866 /nfs/dbraw/zinc/19/68/66/571196866.db2.gz DOEXPMOKSWTSMH-LJQANCHMSA-N 0 0 413.499 2.065 50 0 HEAARN CC(=O)Nc1nc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)cs1 ZINC000040154801 571202189 /nfs/dbraw/zinc/20/21/89/571202189.db2.gz KWAMBYYSRBBVRL-UHFFFAOYSA-N 0 0 400.504 2.455 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccs3)C2)cc1 ZINC000008990752 571206719 /nfs/dbraw/zinc/20/67/19/571206719.db2.gz CJMUHZVCGFQZRQ-OAHLLOKOSA-N 0 0 421.544 2.424 50 0 HEAARN Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)Cc3cccs3)c2=O)c1 ZINC000009016185 571211472 /nfs/dbraw/zinc/21/14/72/571211472.db2.gz VEEWBAQIZNPDPI-UHFFFAOYSA-N 0 0 407.499 2.370 50 0 HEAARN CCn1c(C[C@H]2CCCN(C(=O)COc3cccc4c3OC(C)(C)C4)C2)n[nH]c1=O ZINC000245060656 571212638 /nfs/dbraw/zinc/21/26/38/571212638.db2.gz PTJVTXLUTCDXMU-OAHLLOKOSA-N 0 0 414.506 2.165 50 0 HEAARN COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)NCCc1ccccc1 ZINC000009034051 571213004 /nfs/dbraw/zinc/21/30/04/571213004.db2.gz QNMMIFOXYUEYML-AOMKIAJQSA-N 0 0 424.453 2.223 50 0 biogenic HEAARN COc1ccc(N2C[C@@H](CNS(=O)(=O)c3ccc(OC)c(OC)c3)CC2=O)cc1 ZINC000009035742 571213167 /nfs/dbraw/zinc/21/31/67/571213167.db2.gz FXBPYSNQBFSWGF-CQSZACIVSA-N 0 0 420.487 2.044 50 0 HEAARN Cc1c(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)c(=O)n(-c2ccccc2)n1C ZINC000009042566 571215228 /nfs/dbraw/zinc/21/52/28/571215228.db2.gz RNWBKZCWUNIRKW-UHFFFAOYSA-N 0 0 419.416 2.422 50 0 HEAARN CC[C@H](C)Nc1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)s1 ZINC000009058166 571217056 /nfs/dbraw/zinc/21/70/56/571217056.db2.gz QJRJUCGOVRDCTQ-JTQLQIEISA-N 0 0 412.541 2.127 50 0 HEAARN NC(=O)c1ccccc1NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000009058713 571217090 /nfs/dbraw/zinc/21/70/90/571217090.db2.gz PCGUWRWWVDZFHG-UHFFFAOYSA-N 0 0 420.469 2.234 50 0 HEAARN COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)c1cc2c(s1)CCC2 ZINC000009070619 571218522 /nfs/dbraw/zinc/21/85/22/571218522.db2.gz VDYYSRWWDBXMCC-UHFFFAOYSA-N 0 0 402.472 2.466 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ZINC000009235023 571240025 /nfs/dbraw/zinc/24/00/25/571240025.db2.gz BOESPHYEONFFIN-QPXQOZNCSA-N 0 0 421.428 2.266 50 0 HEAARN Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1 ZINC000009265810 571244058 /nfs/dbraw/zinc/24/40/58/571244058.db2.gz BLAQGYLIBSWPAQ-UHFFFAOYSA-N 0 0 418.500 2.066 50 0 HEAARN Cn1c2nc3n(cc(-c4ccc(Cl)cc4)n3Cc3cccnc3)c2c(=O)n(C)c1=O ZINC000009281981 571244672 /nfs/dbraw/zinc/24/46/72/571244672.db2.gz HSSOUOPUAJFPMQ-UHFFFAOYSA-N 0 0 420.860 2.450 50 0 HEAARN COC(=O)C[C@H](NC(=O)CNC(=O)c1ccc(OC(F)F)cc1)c1ccccc1 ZINC000009314837 571247248 /nfs/dbraw/zinc/24/72/48/571247248.db2.gz GHJBGAMMIUDPIE-INIZCTEOSA-N 0 0 406.385 2.438 50 0 HEAARN COc1ccccc1NC(=O)Cc1noc(CN2CCC[C@@H](c3ccncn3)C2)n1 ZINC000070038858 571254848 /nfs/dbraw/zinc/25/48/48/571254848.db2.gz APRBPPQKDNDFBQ-OAHLLOKOSA-N 0 0 408.462 2.429 50 0 HEAARN COc1cc(-c2nc3c([nH]c(=O)n3-c3cccc(Cl)c3)c(C(N)=O)n2)ccc1O ZINC000009407950 571255622 /nfs/dbraw/zinc/25/56/22/571255622.db2.gz YOLWPLHICBYEFO-UHFFFAOYSA-N 0 0 411.805 2.242 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(O)cc3)C2)cc1 ZINC000009418892 571256540 /nfs/dbraw/zinc/25/65/40/571256540.db2.gz WBBAHCHWEDTYSE-KRWDZBQOSA-N 0 0 418.515 2.160 50 0 HEAARN COc1cc(OC)cc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)no3)c2N)c1 ZINC000009431238 571258410 /nfs/dbraw/zinc/25/84/10/571258410.db2.gz XTWVBUNLWGUCPD-UHFFFAOYSA-N 0 0 408.374 2.312 50 0 HEAARN COc1cc(C2=NO[C@@H](C(=O)Nc3cccc4ncccc43)C2)ccc1OCC(N)=O ZINC000009435881 571258821 /nfs/dbraw/zinc/25/88/21/571258821.db2.gz XKJSQPDYCGJSGE-HXUWFJFHSA-N 0 0 420.425 2.239 50 0 HEAARN C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2 ZINC000009448542 571259681 /nfs/dbraw/zinc/25/96/81/571259681.db2.gz GVSYIEKNFOGQHA-WCQYABFASA-N 0 0 405.476 2.292 50 0 HEAARN O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N1CCNC1=O ZINC000009469389 571261467 /nfs/dbraw/zinc/26/14/67/571261467.db2.gz JDRSNGRONSPUAS-UHFFFAOYSA-N 0 0 423.454 2.307 50 0 HEAARN COC(=O)CNC(=O)COc1ccc2c(c1)oc(C)c(-c1ccc(OC)cc1)c2=O ZINC000009485847 571262378 /nfs/dbraw/zinc/26/23/78/571262378.db2.gz WJFRAYNIRKAAMI-UHFFFAOYSA-N 0 0 411.410 2.445 50 0 biogenic HEAARN Cc1ccc(C2=NC3(CCN(CC(=O)Nc4ccc5c(c4)OCO5)CC3)NC2=O)cc1 ZINC000009526742 571265976 /nfs/dbraw/zinc/26/59/76/571265976.db2.gz XWBJMUQKALPMBY-UHFFFAOYSA-N 0 0 420.469 2.073 50 0 HEAARN C[C@H]1CCCC[C@H]1NC(=O)CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000009531195 571266941 /nfs/dbraw/zinc/26/69/41/571266941.db2.gz WQEOLZRKYHJONI-IMJJTQAJSA-N 0 0 401.463 2.311 50 0 HEAARN CCCCn1c(N)c(N(CC)CC(=O)N[C@H](CC)c2ccc(C)cc2)c(=O)[nH]c1=O ZINC000009584815 571271174 /nfs/dbraw/zinc/27/11/74/571271174.db2.gz PYPBGQOQPRPLSK-QGZVFWFLSA-N 0 0 415.538 2.321 50 0 HEAARN Cc1noc(CNC(=O)C2CCN(S(=O)(=O)/C=C/c3ccc(C)cc3)CC2)n1 ZINC000070655635 571271662 /nfs/dbraw/zinc/27/16/62/571271662.db2.gz KBETVZQVMODOMU-FMIVXFBMSA-N 0 0 404.492 2.015 50 0 HEAARN COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OCC(N)=O)cc1 ZINC000009592084 571271843 /nfs/dbraw/zinc/27/18/43/571271843.db2.gz KRKMIJNVCNIPJL-FQEVSTJZSA-N 0 0 422.437 2.157 50 0 HEAARN CCOc1cc2c(cc1CNC(=O)CN1C(=O)NC3(CCCCC3)C1=O)O[C@@H](C)C2 ZINC000009596647 571272405 /nfs/dbraw/zinc/27/24/05/571272405.db2.gz GMHXCJAHDXMSET-AWEZNQCLSA-N 0 0 415.490 2.280 50 0 HEAARN CC(=O)c1ccc(NC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009597184 571272520 /nfs/dbraw/zinc/27/25/20/571272520.db2.gz ATUNLPNAZQWEER-WMZOPIPTSA-N 0 0 422.890 2.305 50 0 HEAARN COc1cccc(CNC(=O)CNS(=O)(=O)c2ccc(Br)s2)c1 ZINC000009597758 571272662 /nfs/dbraw/zinc/27/26/62/571272662.db2.gz OCALVOZJEHBGBJ-UHFFFAOYSA-N 0 0 419.322 2.114 50 0 HEAARN CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1Cn1nnc(-c2ccsc2)n1 ZINC000009610153 571273498 /nfs/dbraw/zinc/27/34/98/571273498.db2.gz YYEFQMGXXMLYRI-UHFFFAOYSA-N 0 0 417.520 2.070 50 0 HEAARN COc1ccc(NC(=O)c2cn(C)c3c2[nH]c(=O)n(-c2ccccc2)c3=O)cc1OC ZINC000009659593 571276935 /nfs/dbraw/zinc/27/69/35/571276935.db2.gz YEDYRQFWUWLBIA-UHFFFAOYSA-N 0 0 420.425 2.287 50 0 HEAARN COc1ccc(F)cc1S(=O)(=O)NCCn1nc(-c2ccc(F)cc2)ccc1=O ZINC000009661043 571277530 /nfs/dbraw/zinc/27/75/30/571277530.db2.gz DBMZJSAGNIFONQ-UHFFFAOYSA-N 0 0 421.425 2.176 50 0 HEAARN O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2nc(N3CCOCC3)sc2c1 ZINC000009670619 571278589 /nfs/dbraw/zinc/27/85/89/571278589.db2.gz IQDNQMLTBXIARG-UHFFFAOYSA-N 0 0 422.466 2.368 50 0 HEAARN Cn1c2nc(Br)n(Cc3cccc(C(F)(F)F)c3)c2c(=O)n(C)c1=O ZINC000009680117 571279188 /nfs/dbraw/zinc/27/91/88/571279188.db2.gz SRTQJUVZAXLLSG-UHFFFAOYSA-N 0 0 417.185 2.263 50 0 HEAARN COc1ccc(-c2cc3c(=O)n(CC(=O)N(C)Cc4ccccc4)ncn3n2)cc1 ZINC000009727310 571282415 /nfs/dbraw/zinc/28/24/15/571282415.db2.gz BVKRAAVKVOZULK-UHFFFAOYSA-N 0 0 403.442 2.225 50 0 HEAARN O=C(NCC1CCN(S(=O)(=O)c2cccnc2)CC1)Nc1ccc2c(c1)OCO2 ZINC000070933746 571282830 /nfs/dbraw/zinc/28/28/30/571282830.db2.gz PLPDCEAFAWDJQO-UHFFFAOYSA-N 0 0 418.475 2.033 50 0 HEAARN CN(C)S(=O)(=O)c1cc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1Cl ZINC000009754473 571284432 /nfs/dbraw/zinc/28/44/32/571284432.db2.gz ZHNMXWFDSXTINF-UHFFFAOYSA-N 0 0 420.878 2.008 50 0 HEAARN CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccccc1OC ZINC000009761790 571284500 /nfs/dbraw/zinc/28/45/00/571284500.db2.gz RWLSNCBLCOONBE-UHFFFAOYSA-N 0 0 423.425 2.435 50 0 HEAARN COc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NC2CCCC2)cc1 ZINC000009827585 571286543 /nfs/dbraw/zinc/28/65/43/571286543.db2.gz GXABDNOAGQWCML-UHFFFAOYSA-N 0 0 418.519 2.174 50 0 HEAARN CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1F ZINC000009836349 571287811 /nfs/dbraw/zinc/28/78/11/571287811.db2.gz ZUQGRQSDQPYFCK-INIZCTEOSA-N 0 0 421.519 2.302 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccc(F)c3)n2)cc1 ZINC000009844521 571288123 /nfs/dbraw/zinc/28/81/23/571288123.db2.gz DPWLDOXIODTGRL-UHFFFAOYSA-N 0 0 403.435 2.037 50 0 HEAARN CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1C ZINC000009877930 571289337 /nfs/dbraw/zinc/28/93/37/571289337.db2.gz GWPMUKONLXLNEQ-UHFFFAOYSA-N 0 0 401.452 2.171 50 0 HEAARN COC(=O)c1ccc(NC(=O)CN2C(=O)C(c3ccc(OC)cc3)=NC2(C)C)cc1 ZINC000071327836 571292304 /nfs/dbraw/zinc/29/23/04/571292304.db2.gz LXMHBHZMZRMQTJ-UHFFFAOYSA-N 0 0 409.442 2.488 50 0 HEAARN COc1ccc(C)cc1NC(=O)Cn1nc2c(N3CCC[C@@H](C)C3)nccn2c1=O ZINC000071328213 571292541 /nfs/dbraw/zinc/29/25/41/571292541.db2.gz PZJQZAVKBVEPLM-OAHLLOKOSA-N 0 0 410.478 2.083 50 0 HEAARN COC(=O)c1c(C)cccc1NCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000010185866 571295797 /nfs/dbraw/zinc/29/57/97/571295797.db2.gz DCEZJVNIUAHRKR-QGZVFWFLSA-N 0 0 416.499 2.414 50 0 HEAARN COC(=O)c1ccc(C)c(NCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000010169958 571295858 /nfs/dbraw/zinc/29/58/58/571295858.db2.gz SJQHFVVJIQFQOZ-GOSISDBHSA-N 0 0 416.499 2.414 50 0 HEAARN COC(=O)c1ccc([C@H]2c3c(-c4ccccc4)n[nH]c(=O)c3Nc3nnnn32)cc1 ZINC000010232546 571297367 /nfs/dbraw/zinc/29/73/67/571297367.db2.gz BTLXLNHTKGDUTG-KRWDZBQOSA-N 0 0 401.386 2.317 50 0 HEAARN CN(CC(=O)NCc1ccccc1Cn1cccn1)S(=O)(=O)c1ccc(F)cc1 ZINC000010234835 571297806 /nfs/dbraw/zinc/29/78/06/571297806.db2.gz DUCVGKOFDOFLAK-UHFFFAOYSA-N 0 0 416.478 2.007 50 0 HEAARN COc1cccc(C(=O)Nn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1OC ZINC000010251791 571298253 /nfs/dbraw/zinc/29/82/53/571298253.db2.gz VQLOOJQBVMKWGQ-UHFFFAOYSA-N 0 0 409.377 2.122 50 0 HEAARN CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCO)c3c2CCCC3)cc1 ZINC000010256667 571298597 /nfs/dbraw/zinc/29/85/97/571298597.db2.gz RXFJBRRXZZVFBB-UHFFFAOYSA-N 0 0 401.488 2.048 50 0 HEAARN CCc1ccc(NC(=O)Cn2ccn(-c3ccc(OC)c(OC)c3)c(=O)c2=O)cc1 ZINC000010272865 571298953 /nfs/dbraw/zinc/29/89/53/571298953.db2.gz DBLRMPRGDFHNEL-UHFFFAOYSA-N 0 0 409.442 2.218 50 0 HEAARN O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Oc2ncccn2)cc1 ZINC000071808701 571301880 /nfs/dbraw/zinc/30/18/80/571301880.db2.gz MQVYFFMGKXJZAQ-UHFFFAOYSA-N 0 0 423.454 2.336 50 0 HEAARN CCNc1nc(S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc21 ZINC000010421533 571302204 /nfs/dbraw/zinc/30/22/04/571302204.db2.gz CCSHYIXGNWSJBU-STQMWFEESA-N 0 0 408.549 2.188 50 0 HEAARN COc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)c1cnc2ccccc2n1 ZINC000071835065 571302798 /nfs/dbraw/zinc/30/27/98/571302798.db2.gz PFEWBGDVZNGSFW-UHFFFAOYSA-N 0 0 405.458 2.278 50 0 HEAARN CS(=O)(=O)c1ccc2nc(NC(=O)CCNC(=O)c3ccccc3)sc2c1 ZINC000010463371 571303653 /nfs/dbraw/zinc/30/36/53/571303653.db2.gz ZVGNLMQLUJYMKD-UHFFFAOYSA-N 0 0 403.485 2.458 50 0 HEAARN COC(=O)c1nc(NC(=O)Cn2c3ccccc3nc(C)c2=O)sc1C(C)C ZINC000095478344 571307098 /nfs/dbraw/zinc/30/70/98/571307098.db2.gz RHECMKDVZXWULG-UHFFFAOYSA-N 0 0 400.460 2.710 50 0 HEAARN COC(=O)c1nc(NC(=O)Cn2c(C)nc3ccc(F)cc3c2=O)sc1C(C)C ZINC000095472491 571307114 /nfs/dbraw/zinc/30/71/14/571307114.db2.gz YRKFUNAQLCETOY-UHFFFAOYSA-N 0 0 418.450 2.849 50 0 HEAARN Cn1nc(C(=O)OC2CN(c3nc4c(cccc4C(F)(F)F)s3)C2)ccc1=O ZINC000077101443 571311608 /nfs/dbraw/zinc/31/16/08/571311608.db2.gz BRBXOOLOEBVYSU-UHFFFAOYSA-N 0 0 410.377 2.454 50 0 HEAARN CCn1c(=O)n(CCOC)nc1C1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000077147454 571311688 /nfs/dbraw/zinc/31/16/88/571311688.db2.gz WRWULHLAVZKBMS-UHFFFAOYSA-N 0 0 406.914 2.313 50 0 HEAARN O=C(CN1CC(c2nc(Cc3ccccc3)no2)C1)N1CCN(c2ccccc2)CC1 ZINC000077190693 571312061 /nfs/dbraw/zinc/31/20/61/571312061.db2.gz GGHSQKGDMBBHCB-UHFFFAOYSA-N 0 0 417.513 2.408 50 0 HEAARN Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccc(C(F)(F)F)c3)n2)n1 ZINC000077196903 571312456 /nfs/dbraw/zinc/31/24/56/571312456.db2.gz SPPYJDVOHPZWSD-UHFFFAOYSA-N 0 0 405.380 2.495 50 0 HEAARN CCc1nc(-c2csc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)c2)no1 ZINC000021707847 571314954 /nfs/dbraw/zinc/31/49/54/571314954.db2.gz HZAJQPAPARMJTQ-UHFFFAOYSA-N 0 0 424.548 2.384 50 0 HEAARN COc1ccc(CN2C(=O)COC[C@H]2C(=O)NCc2cc(F)cc(F)c2)c(OC)c1 ZINC000581787488 1078760892 /nfs/dbraw/zinc/76/08/92/1078760892.db2.gz UJCAZWXKBWLUBT-SFHVURJKSA-N 0 0 420.412 2.026 50 0 HEAARN CCN(Cc1ccncc1)C(=O)CN1CCCc2nc(-c3ccncc3)ncc2C1=O ZINC000581787613 1078761401 /nfs/dbraw/zinc/76/14/01/1078761401.db2.gz RKMLQQHRXSKBOY-UHFFFAOYSA-N 0 0 416.485 2.371 50 0 HEAARN CCS(=O)(=O)N(C1CC1)[C@H]1CCOC2(CCN(C(=O)NC3CCCC3)CC2)C1 ZINC000581788410 1078761768 /nfs/dbraw/zinc/76/17/68/1078761768.db2.gz JKIJBYQHISHJPC-SFHVURJKSA-N 0 0 413.584 2.466 50 0 HEAARN CS(=O)(=O)N(C1CC1)[C@H]1CCOC2(CCN(C(=O)NC3CCCCC3)CC2)C1 ZINC000581788394 1078761882 /nfs/dbraw/zinc/76/18/82/1078761882.db2.gz JDRHGDWMUHTMOS-SFHVURJKSA-N 0 0 413.584 2.466 50 0 HEAARN CC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000581782769 1078762781 /nfs/dbraw/zinc/76/27/81/1078762781.db2.gz ZOVHQVXJYRJPGU-UHFFFAOYSA-N 0 0 402.463 2.145 50 0 HEAARN O=S(=O)(c1ccccc1)N1CC[C@@H](c2nc(CCOCC3CCOCC3)no2)C1 ZINC000581798482 1078768910 /nfs/dbraw/zinc/76/89/10/1078768910.db2.gz NJWMGDNLCREIAM-QGZVFWFLSA-N 0 0 421.519 2.234 50 0 HEAARN O=C(Cc1cccc(F)c1)N1CCC2(CC1)C[C@@H](CC(=O)N1CCOCC1)CCO2 ZINC000581785672 1078765532 /nfs/dbraw/zinc/76/55/32/1078765532.db2.gz LGAULTMPMGKIJY-LJQANCHMSA-N 0 0 418.509 2.405 50 0 HEAARN Cn1nccc1C(=O)N1CCCC[C@H]1c1nc(CCOCC2CCOCC2)no1 ZINC000581799597 1078769904 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558409856 /nfs/dbraw/zinc/40/98/56/558409856.db2.gz AOJIUDVACPUDNU-UHFFFAOYSA-N 0 0 413.584 2.088 50 0 HEAARN Cc1noc(C)c1CC(=O)N1CCC[C@H](CNS(=O)(=O)Cc2ccccc2)C1 ZINC000012453727 558416657 /nfs/dbraw/zinc/41/66/57/558416657.db2.gz KKIBJEVSQRSFHG-GOSISDBHSA-N 0 0 405.520 2.192 50 0 HEAARN COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)CC1CCCC1)CC2 ZINC000010705342 558425672 /nfs/dbraw/zinc/42/56/72/558425672.db2.gz VLAALXYQWWHGMY-UHFFFAOYSA-N 0 0 410.536 2.088 50 0 HEAARN COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccc(C)cc1)CC2 ZINC000010705365 558425705 /nfs/dbraw/zinc/42/57/05/558425705.db2.gz YKJYWKZBTLBQNQ-UHFFFAOYSA-N 0 0 418.515 2.130 50 0 HEAARN CCCCc1ccc(N2CCn3c2nc2c3c(=O)n(CCOCC)c(=O)n2C)cc1 ZINC000012532151 558426101 /nfs/dbraw/zinc/42/61/01/558426101.db2.gz LCLWVNPGUBCDQV-UHFFFAOYSA-N 0 0 411.506 2.428 50 0 HEAARN COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3C)c(=O)n2C)c1 ZINC000012538503 558426783 /nfs/dbraw/zinc/42/67/83/558426783.db2.gz YNKZVBQTORXRFZ-UHFFFAOYSA-N 0 0 417.469 2.414 50 0 HEAARN CCOC(=O)c1c(NC(=O)CN2CCC(C(N)=O)CC2)sc2c1CC[C@@H](C)C2 ZINC000021131234 558431895 /nfs/dbraw/zinc/43/18/95/558431895.db2.gz YLBBCBKUDPJXHY-GFCCVEGCSA-N 0 0 407.536 2.185 50 0 HEAARN COC(=O)[C@H](CCSC)NC(=O)CCc1nnc(CCc2ccccc2OC)o1 ZINC000012590536 558435468 /nfs/dbraw/zinc/43/54/68/558435468.db2.gz DHGNUSRNAGXDSU-HNNXBMFYSA-N 0 0 421.519 2.207 50 0 HEAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCn1cnc2c(C)cccc2c1=O ZINC000010746860 558436069 /nfs/dbraw/zinc/43/60/69/558436069.db2.gz GUWDWQFVYWGHOP-IBGZPJMESA-N 0 0 407.470 2.386 50 0 HEAARN CC[C@@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CC)C1=O ZINC000001480719 558437010 /nfs/dbraw/zinc/43/70/10/558437010.db2.gz LCMGTWKVUFCLHH-IGVUGNCQSA-N 0 0 418.544 2.407 50 0 HEAARN COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1OC ZINC000021726534 558446947 /nfs/dbraw/zinc/44/69/47/558446947.db2.gz NKBLKZKBPPTBLF-CQSZACIVSA-N 0 0 419.445 2.418 50 0 HEAARN O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCCSCc1ccccc1F ZINC000012694388 558446969 /nfs/dbraw/zinc/44/69/69/558446969.db2.gz YQOJXQXQGHTGEF-UHFFFAOYSA-N 0 0 421.519 2.304 50 0 HEAARN CN(C(=O)COC(=O)c1nccnc1N)[C@]1(c2ccccc2Cl)CCCCC1=O ZINC000021736423 558447353 /nfs/dbraw/zinc/44/73/53/558447353.db2.gz LAQHMQPXAFNJQO-FQEVSTJZSA-N 0 0 416.865 2.366 50 0 HEAARN C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(c2ccccc2O)CC1 ZINC000021846954 558452251 /nfs/dbraw/zinc/45/22/51/558452251.db2.gz OVWUHJILIZCJOA-FQEVSTJZSA-N 0 0 408.546 2.247 50 0 HEAARN CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccccc2O)CC1 ZINC000021873617 558453237 /nfs/dbraw/zinc/45/32/37/558453237.db2.gz MDIISYVGYPQLJM-SFHVURJKSA-N 0 0 423.560 2.105 50 0 HEAARN CC1CCN(Cc2nnnn2CC(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)CC1 ZINC000012744977 558457919 /nfs/dbraw/zinc/45/79/19/558457919.db2.gz BPTWJDCBLLPBTA-LJQANCHMSA-N 0 0 410.522 2.027 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)NCC(C)C)n2c1 ZINC000022069527 558461356 /nfs/dbraw/zinc/46/13/56/558461356.db2.gz AUDONVOLGYDBDJ-ZDUSSCGKSA-N 0 0 413.569 2.013 50 0 HEAARN Cc1cccc(C(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1 ZINC000012787970 558463805 /nfs/dbraw/zinc/46/38/05/558463805.db2.gz GSYQFWNXNJLLBL-HUUCEWRRSA-N 0 0 412.442 2.455 50 0 HEAARN COc1cc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OCc1c(C)noc1C ZINC000012791966 558466310 /nfs/dbraw/zinc/46/63/10/558466310.db2.gz VOZITMKVCZRLIY-OAHLLOKOSA-N 0 0 408.476 2.138 50 0 HEAARN Cc1nn(C)c(C)c1NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000012798203 558470276 /nfs/dbraw/zinc/47/02/76/558470276.db2.gz OIZGIQSGDRWIHQ-UHFFFAOYSA-N 0 0 412.462 2.355 50 0 HEAARN O=C(CN1CCN(C(=O)c2c3c(sc2-n2cccc2)CCCC3)CC1)NC1CC1 ZINC000012804491 558473031 /nfs/dbraw/zinc/47/30/31/558473031.db2.gz QFQLXCOAVUWUTJ-UHFFFAOYSA-N 0 0 412.559 2.454 50 0 HEAARN COc1ccccc1CCNC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000004374516 558475287 /nfs/dbraw/zinc/47/52/87/558475287.db2.gz BOQBTIQDZMZULY-INIZCTEOSA-N 0 0 411.458 2.114 50 0 HEAARN CC(C)N(CC(N)=O)CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000012850653 558479157 /nfs/dbraw/zinc/47/91/57/558479157.db2.gz XZWUZYWXRWCCHW-UHFFFAOYSA-N 0 0 403.504 2.248 50 0 HEAARN Cc1sc2ncn(CCOc3ccc(S(=O)(=O)N(C)C)cc3)c(=O)c2c1C ZINC000012867461 558482066 /nfs/dbraw/zinc/48/20/66/558482066.db2.gz XTGPGNVXHOCMAW-UHFFFAOYSA-N 0 0 407.517 2.404 50 0 HEAARN CCOC(=O)[C@@H]1[C@@H](c2cccc(Br)c2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000004387382 558487612 /nfs/dbraw/zinc/48/76/12/558487612.db2.gz SBSIPQLIMBEUSG-OPQQBVKSSA-N 0 0 411.174 2.233 50 0 HEAARN CC(C)c1ccc(-c2noc(Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)n2)cc1 ZINC000022425408 558488782 /nfs/dbraw/zinc/48/87/82/558488782.db2.gz ANIGQABRIPYITH-UHFFFAOYSA-N 0 0 414.853 2.309 50 0 HEAARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000012976259 558491581 /nfs/dbraw/zinc/49/15/81/558491581.db2.gz QHVXVRKOPYWVRA-KBPBESRZSA-N 0 0 419.428 2.093 50 0 HEAARN C[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000012979761 558493165 /nfs/dbraw/zinc/49/31/65/558493165.db2.gz QBXAFQIKYNBECB-CQSZACIVSA-N 0 0 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412.456 2.272 50 0 HEAARN O=C(NCCCN1CCN(c2ncccn2)CC1)c1cccc(Br)c1 ZINC000022955914 558527663 /nfs/dbraw/zinc/52/76/63/558527663.db2.gz PMNPAFAPJGWGIF-UHFFFAOYSA-N 0 0 404.312 2.181 50 0 HEAARN O=C(COC(=O)Cn1c2ccccc2nc1C(F)(F)F)NC(=O)NC1CCCC1 ZINC000013278607 558528652 /nfs/dbraw/zinc/52/86/52/558528652.db2.gz YJFUZYLOUKVTBH-UHFFFAOYSA-N 0 0 412.368 2.367 50 0 HEAARN CS(=O)(=O)Nc1cccc(NC(=O)COc2cccc(N3CCCC3=O)c2)c1 ZINC000023056939 558532527 /nfs/dbraw/zinc/53/25/27/558532527.db2.gz PLFCCRGFYRFHOZ-UHFFFAOYSA-N 0 0 403.460 2.202 50 0 HEAARN COc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1 ZINC000013426861 558532587 /nfs/dbraw/zinc/53/25/87/558532587.db2.gz YMWQDGPLZWHSRK-WQRHYEAKSA-N 0 0 423.450 2.308 50 0 HEAARN COC(=O)CN(C(=S)Nc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000013482110 558534124 /nfs/dbraw/zinc/53/41/24/558534124.db2.gz RLSZCIAUBXKBPJ-INIZCTEOSA-N 0 0 415.446 2.330 50 0 HEAARN CCCN1C(=O)c2c(C(=O)NC3CC3)ncn2C[C@@]1(C)C(=O)NCc1ccc(C)cc1 ZINC000064953091 558534881 /nfs/dbraw/zinc/53/48/81/558534881.db2.gz KGPIMQJOPRNPPC-QHCPKHFHSA-N 0 0 423.517 2.025 50 0 HEAARN CCN1c2ccccc2/C(=c2/sc3nc(-c4ccc(OC)cc4)nn3c2=O)C1=O ZINC000013550856 558538976 /nfs/dbraw/zinc/53/89/76/558538976.db2.gz IIBRYJNTXKZTOZ-MSUUIHNZSA-N 0 0 404.451 2.111 50 0 HEAARN COc1ccc2c(CCNC(=O)CCCn3c(=O)[nH]c4ccccc4c3=O)c[nH]c2c1 ZINC000013551124 558539213 /nfs/dbraw/zinc/53/92/13/558539213.db2.gz KHANJQHEPRLWMQ-UHFFFAOYSA-N 0 0 420.469 2.319 50 0 biogenic HEAARN O=C(CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1)N1CCCC1 ZINC000023178953 558540566 /nfs/dbraw/zinc/54/05/66/558540566.db2.gz RJUPINXPILHHKX-UHFFFAOYSA-N 0 0 401.898 2.110 50 0 HEAARN O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cnn(Cc3ccccc3)c2)cc1 ZINC000023325191 558549288 /nfs/dbraw/zinc/54/92/88/558549288.db2.gz ZXCGFSNTQCWSON-UHFFFAOYSA-N 0 0 419.485 2.454 50 0 HEAARN CCN1CCN(C(=O)CCC2CCN(C(=O)CCc3c(C)noc3C)CC2)CC1 ZINC000023366969 558552932 /nfs/dbraw/zinc/55/29/32/558552932.db2.gz RJGDWNSQJPINII-UHFFFAOYSA-N 0 0 404.555 2.407 50 0 HEAARN Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1ccc(Cl)cc1)CC(=O)N2 ZINC000013637528 558554637 /nfs/dbraw/zinc/55/46/37/558554637.db2.gz MMSUPSAFAKODDK-LBPRGKRZSA-N 0 0 402.842 2.263 50 0 HEAARN O=C1CN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c32)CCN1 ZINC000023381110 558555234 /nfs/dbraw/zinc/55/52/34/558555234.db2.gz ZOIMPWJIHDIKEP-UHFFFAOYSA-N 0 0 415.544 2.188 50 0 HEAARN C[C@H](c1ccon1)N(C)C(=O)CCCn1nnnc1CN1CCc2ccccc2C1 ZINC000023542697 558561628 /nfs/dbraw/zinc/56/16/28/558561628.db2.gz RXSJBCJIHGUMNT-MRXNPFEDSA-N 0 0 409.494 2.219 50 0 HEAARN CN1CCc2nc(NC(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)sc2C1 ZINC000023609510 558563557 /nfs/dbraw/zinc/56/35/57/558563557.db2.gz BXLUQBRZYCNASB-UHFFFAOYSA-N 0 0 414.940 2.092 50 0 HEAARN COc1cc2cc(C(=O)NCCC(=O)Nc3nccs3)[nH]c2c(OC)c1OC ZINC000013684445 558568508 /nfs/dbraw/zinc/56/85/08/558568508.db2.gz CWWCWJSSLBMORZ-UHFFFAOYSA-N 0 0 404.448 2.409 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)c2cn(CC)c3cc4c(cc3c2=O)OCO4)C1 ZINC000013686404 558569709 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CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)cc1 ZINC000003351930 560593959 /nfs/dbraw/zinc/59/39/59/560593959.db2.gz IFGXNILRJHKXLR-UHFFFAOYSA-N 0 0 411.418 2.185 50 0 HEAARN C[C@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000003409680 560594234 /nfs/dbraw/zinc/59/42/34/560594234.db2.gz NDXSISITAHRCOT-LBPRGKRZSA-N 0 0 405.428 2.045 50 0 HEAARN CCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000003443619 560594997 /nfs/dbraw/zinc/59/49/97/560594997.db2.gz ZNOUGXXQQVYUBW-UHFFFAOYSA-N 0 0 406.460 2.308 50 0 HEAARN C[C@H](CCc1ccco1)NC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000136530871 560597100 /nfs/dbraw/zinc/59/71/00/560597100.db2.gz BSFBQYMNFJWFFA-FGTMMUONSA-N 0 0 411.502 2.305 50 0 biogenic HEAARN COc1ccc(NC(=O)COC(=O)C2CCC2)cc1S(=O)(=O)N1CCCCC1 ZINC000005507409 560599122 /nfs/dbraw/zinc/59/91/22/560599122.db2.gz DEBOMNWKDRLHMV-UHFFFAOYSA-N 0 0 410.492 2.152 50 0 HEAARN C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C#N)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000005530016 560605850 /nfs/dbraw/zinc/60/58/50/560605850.db2.gz BAOMKOXOVLCSLQ-BXDXGQNVSA-N 0 0 401.503 2.223 50 0 HEAARN CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(Br)cc2F)C1=O ZINC000005568897 560616491 /nfs/dbraw/zinc/61/64/91/560616491.db2.gz SYDTYIRCHARLFD-UHFFFAOYSA-N 0 0 400.204 2.118 50 0 HEAARN CCCn1c(COC(=O)[C@H]2C[C@H]2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000004958618 560617426 /nfs/dbraw/zinc/61/74/26/560617426.db2.gz RIEFSQGPJVEUHK-ZBFHGGJFSA-N 0 0 421.519 2.166 50 0 HEAARN C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NC1CCCCC1 ZINC000005571863 560623881 /nfs/dbraw/zinc/62/38/81/560623881.db2.gz VLVSPWJPOSLWFU-MRXNPFEDSA-N 0 0 422.547 2.468 50 0 HEAARN CSCC[C@@H](C(=O)Nc1cccc(C(N)=O)c1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000024343271 560628467 /nfs/dbraw/zinc/62/84/67/560628467.db2.gz MFPYCIBNFXUJGS-XHSDSOJGSA-N 0 0 403.504 2.021 50 0 HEAARN O=C(NCc1cccs1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000005617253 560631375 /nfs/dbraw/zinc/63/13/75/560631375.db2.gz NZBVUDCNHFUWBX-UHFFFAOYSA-N 0 0 400.909 2.352 50 0 HEAARN O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)Nc1cccc(OC[C@H]2CCCO2)c1 ZINC000062580878 560631626 /nfs/dbraw/zinc/63/16/26/560631626.db2.gz CGSNEJZSSRWOEI-DUXKGJEZSA-N 0 0 419.522 2.103 50 0 HEAARN O=C(Cn1c2cccnc2c(=O)n(Cc2ccc3c(c2)OCO3)c1=O)c1ccccc1 ZINC000017178158 560702216 /nfs/dbraw/zinc/70/22/16/560702216.db2.gz LPCKMIVBXUAGER-UHFFFAOYSA-N 0 0 415.405 2.218 50 0 HEAARN COCCNC(=O)CSc1cn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c2ccccc12 ZINC000017246641 560704711 /nfs/dbraw/zinc/70/47/11/560704711.db2.gz DXCYXJIRNCMHOP-HOTGVXAUSA-N 0 0 419.547 2.132 50 0 HEAARN CCOC(CNC(=O)Cc1csc(NC(=O)c2ccc(OC)cc2)n1)OCC ZINC000017306869 560707308 /nfs/dbraw/zinc/70/73/08/560707308.db2.gz OANDXMNHDFCBHC-UHFFFAOYSA-N 0 0 407.492 2.462 50 0 HEAARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCN1C(=O)COc2ccccc21 ZINC000017343013 560710753 /nfs/dbraw/zinc/71/07/53/560710753.db2.gz SGDOCCQNVDAUKF-UHFFFAOYSA-N 0 0 414.414 2.245 50 0 HEAARN CCCCOCCCNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C ZINC000017442034 560716619 /nfs/dbraw/zinc/71/66/19/560716619.db2.gz AVCHAHOPEOCBFU-UHFFFAOYSA-N 0 0 424.567 2.079 50 0 HEAARN Cc1ccc(NC(=O)Cn2ccccc2=O)cc1S(=O)(=O)N1CCCCCC1 ZINC000017477434 560718374 /nfs/dbraw/zinc/71/83/74/560718374.db2.gz OXEIOTQCTVJQCG-UHFFFAOYSA-N 0 0 403.504 2.360 50 0 HEAARN Nc1cc(Cl)ccc1C(=O)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000017727509 560724294 /nfs/dbraw/zinc/72/42/94/560724294.db2.gz ADOQTNVRIQLVPS-CQSZACIVSA-N 0 0 414.911 2.037 50 0 HEAARN O=C(Cn1cnc2cc(Cl)ccc2c1=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000017735583 560724345 /nfs/dbraw/zinc/72/43/45/560724345.db2.gz FINXPLHJEOXPQF-OAHLLOKOSA-N 0 0 423.922 2.008 50 0 HEAARN O=S(=O)(Cc1ccco1)[C@@H]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1 ZINC000206695085 560730771 /nfs/dbraw/zinc/73/07/71/560730771.db2.gz WSJZTYRDCRUMNS-CYBMUJFWSA-N 0 0 407.872 2.450 50 0 HEAARN O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)NCCCO)c2ccccc21 ZINC000002913243 560732748 /nfs/dbraw/zinc/73/27/48/560732748.db2.gz JXOWMGZVZJXFPE-UHFFFAOYSA-N 0 0 410.451 2.301 50 0 HEAARN C[C@@](O)(CNC(=O)c1ccccc1S(=O)(=O)C(F)F)c1ccc2c(c1)OCO2 ZINC000206703885 560732983 /nfs/dbraw/zinc/73/29/83/560732983.db2.gz IGZLMBRIZBXILT-GOSISDBHSA-N 0 0 413.398 2.049 50 0 HEAARN COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1C(=O)COc1ccccc1OC ZINC000206796332 560747825 /nfs/dbraw/zinc/74/78/25/560747825.db2.gz BTTKINZOYOFMNQ-GOEBONIOSA-N 0 0 403.406 2.435 50 0 HEAARN COC(=O)Cn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)COc1ccccc1 ZINC000100876246 560761797 /nfs/dbraw/zinc/76/17/97/560761797.db2.gz JNUQCANIGZROFP-MRCUWXFGSA-N 0 0 414.439 2.169 50 0 HEAARN COc1ccc(Cn2c(=O)[nH]nc2C2CCN(C(=O)COc3ccccc3)CC2)cc1 ZINC000169780726 560766354 /nfs/dbraw/zinc/76/63/54/560766354.db2.gz SNQLQIHPDNCTHD-UHFFFAOYSA-N 0 0 422.485 2.413 50 0 HEAARN COC(=O)Cn1c2cc3c(cc2s/c1=N\C(=O)c1ccccc1OC)OCO3 ZINC000101035442 560766955 /nfs/dbraw/zinc/76/69/55/560766955.db2.gz DFIXCJLREQPBQF-VXPUYCOJSA-N 0 0 400.412 2.354 50 0 HEAARN CC(C)[C@H](C)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 ZINC000011050891 560771172 /nfs/dbraw/zinc/77/11/72/560771172.db2.gz ZRSRIYBYWSFPFH-HNNXBMFYSA-N 0 0 406.504 2.212 50 0 HEAARN COc1ccc(Cn2c(=O)c3c(nc(-n4nc(C)cc4C)n3C(C)C)n(C)c2=O)cc1 ZINC000011613341 560772903 /nfs/dbraw/zinc/77/29/03/560772903.db2.gz MUTWNJYWPRKFJX-UHFFFAOYSA-N 0 0 422.489 2.337 50 0 HEAARN COC(=O)c1ccccc1NC(=O)Cn1ncn2nc(-c3ccc(C)cc3)cc2c1=O ZINC000011666394 560773212 /nfs/dbraw/zinc/77/32/12/560773212.db2.gz JVPYIOMRSRUSGN-UHFFFAOYSA-N 0 0 417.425 2.292 50 0 HEAARN NC(=O)c1c2c(sc1NC(=O)CCN1C(=O)[C@@H]3CCCC[C@H]3C1=O)CCCC2 ZINC000018146064 560779990 /nfs/dbraw/zinc/77/99/90/560779990.db2.gz ZWGUOVARLBMMMY-VXGBXAGGSA-N 0 0 403.504 2.230 50 0 HEAARN O=C(CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000101127020 560788314 /nfs/dbraw/zinc/78/83/14/560788314.db2.gz UJIIHFBIBPKADP-OKILXGFUSA-N 0 0 414.430 2.187 50 0 HEAARN COc1ccccc1CNC(=O)c1ccc(CNc2c(=O)c(=O)c2N2CCCC2)cc1 ZINC000101624266 560797709 /nfs/dbraw/zinc/79/77/09/560797709.db2.gz GXYHZFLLHNMRPH-UHFFFAOYSA-N 0 0 419.481 2.434 50 0 biogenic HEAARN COc1ccc(CCNc2c(=O)c(=O)c2N2CCN(c3ccccc3)CC2)cc1OC ZINC000101700955 560798387 /nfs/dbraw/zinc/79/83/87/560798387.db2.gz IARUAJLJCLHMSL-UHFFFAOYSA-N 0 0 421.497 2.281 50 0 HEAARN CC1CCN(S(=O)(=O)c2cccn(CC(=O)Nc3ccc(F)cc3)c2=O)CC1 ZINC000049409130 560805834 /nfs/dbraw/zinc/80/58/34/560805834.db2.gz WNLLXTOFXAPRFY-UHFFFAOYSA-N 0 0 407.467 2.047 50 0 HEAARN COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1Cl ZINC000102284177 560809588 /nfs/dbraw/zinc/80/95/88/560809588.db2.gz WISPFMUMSCIFSH-STQMWFEESA-N 0 0 408.838 2.006 50 0 HEAARN C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O ZINC000102548865 560814704 /nfs/dbraw/zinc/81/47/04/560814704.db2.gz ZTAHGYQEAVPBTR-DMPWYTOCSA-N 0 0 414.506 2.351 50 0 HEAARN COc1cc([C@@H]2c3c(=O)[nH]c(=O)n(C)c3N=C3c4ccccc4C(=O)C32)ccc1O ZINC000102647609 560818993 /nfs/dbraw/zinc/81/89/93/560818993.db2.gz MRZZGIZRYPHYLE-HNNXBMFYSA-N 0 0 403.394 2.337 50 0 HEAARN C[C@H](OC(=O)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccc(F)cc1Cl ZINC000102768487 560825193 /nfs/dbraw/zinc/82/51/93/560825193.db2.gz JLHKZZPYKXCGSJ-WCFLWFBJSA-N 0 0 408.813 2.301 50 0 HEAARN Cn1c(=O)c2ccc(C(=O)Nc3ccccc3N3CCCCCC3)nc2n(C)c1=O ZINC000024473792 560837326 /nfs/dbraw/zinc/83/73/26/560837326.db2.gz ZKKQAACOTLZJSE-UHFFFAOYSA-N 0 0 407.474 2.265 50 0 HEAARN C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1F)C(=O)N1[C@H](C)CCC[C@@H]1C ZINC000103441941 560842315 /nfs/dbraw/zinc/84/23/15/560842315.db2.gz OANDLCWUFZXDSF-ZNMIVQPWSA-N 0 0 414.499 2.215 50 0 HEAARN O=S(=O)(c1ccc2c(c1)CCN2Cc1ccc(-n2cccn2)cc1)N1CCOCC1 ZINC000024511823 560842989 /nfs/dbraw/zinc/84/29/89/560842989.db2.gz SCLPXLQXVGEWIT-UHFFFAOYSA-N 0 0 424.526 2.456 50 0 HEAARN O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 ZINC000024559275 560846600 /nfs/dbraw/zinc/84/66/00/560846600.db2.gz ZAHSGUUFXCSVOB-UHFFFAOYSA-N 0 0 418.544 2.286 50 0 HEAARN COc1ccccc1N1CCN2c3ccccc3C[C@@H](C(=O)N3CCOCC3)[C@@H]2C1 ZINC000104914975 560856668 /nfs/dbraw/zinc/85/66/68/560856668.db2.gz QQYWUCOVIVBEQJ-KNQAVFIVSA-N 0 0 407.514 2.422 50 0 HEAARN COc1ccc(-c2noc(-c3c(N)n(CC(=O)NC(C)C)nc3SC)n2)cc1 ZINC000046915312 560879414 /nfs/dbraw/zinc/87/94/14/560879414.db2.gz XCPJFPXADYDFKU-UHFFFAOYSA-N 0 0 402.480 2.437 50 0 HEAARN COCCn1c(CNS(=O)(=O)c2ccc3c(c2)CCCC3)nc2cccnc21 ZINC000047146119 560882416 /nfs/dbraw/zinc/88/24/16/560882416.db2.gz NBXQFRBWUWOXBD-UHFFFAOYSA-N 0 0 400.504 2.435 50 0 HEAARN Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000005750740 560883516 /nfs/dbraw/zinc/88/35/16/560883516.db2.gz LDFWAWUNHKMHNS-UHFFFAOYSA-N 0 0 404.488 2.462 50 0 HEAARN CCOC(=O)[C@@H]1[C@H](c2ccc(OC(F)F)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000106213714 560886544 /nfs/dbraw/zinc/88/65/44/560886544.db2.gz XBSLACCROILRRT-BHDSKKPTSA-N 0 0 414.352 2.237 50 0 HEAARN O=C(Nc1ccc(F)c(F)c1)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000012030023 560887540 /nfs/dbraw/zinc/88/75/40/560887540.db2.gz MPOVERCFJOZILY-CQSZACIVSA-N 0 0 415.439 2.178 50 0 HEAARN CCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc(SCC(N)=O)s2)c1C ZINC000012047444 560887651 /nfs/dbraw/zinc/88/76/51/560887651.db2.gz FLWJLWWRYLZVSB-UHFFFAOYSA-N 0 0 414.534 2.212 50 0 HEAARN COc1ccccc1OCC(=O)Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[nH]1)CCC2 ZINC000012129660 560889881 /nfs/dbraw/zinc/88/98/81/560889881.db2.gz UQKCDFDTYJUZJZ-UHFFFAOYSA-N 0 0 421.457 2.348 50 0 HEAARN O=C1C[C@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1ccccc1 ZINC000025174451 560891113 /nfs/dbraw/zinc/89/11/13/560891113.db2.gz SWKSABFBQXPQPK-INIZCTEOSA-N 0 0 408.487 2.371 50 0 HEAARN C[C@H](C(=O)N1CCCCC1)N1CCN([C@@H](C)C(=O)NC[C@@H](C)c2ccccc2)CC1 ZINC000107076151 560895240 /nfs/dbraw/zinc/89/52/40/560895240.db2.gz ZSKWHBOVMFKLSU-QHAWAJNXSA-N 0 0 414.594 2.313 50 0 HEAARN Cc1ccccc1-n1ncc2c1c(=O)n(CC(=O)NC[C@@H]1CCCO1)nc2C(C)C ZINC000012229085 560895835 /nfs/dbraw/zinc/89/58/35/560895835.db2.gz DIKMQKNCFAIVRJ-INIZCTEOSA-N 0 0 409.490 2.309 50 0 HEAARN O=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1nc(-c2cccs2)no1 ZINC000045971026 568423080 /nfs/dbraw/zinc/42/30/80/568423080.db2.gz JXPWROBNTQOAIX-UHFFFAOYSA-N 0 0 409.406 2.335 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)[C@H](C)C(=O)N[C@H]2CCOc3ccccc32)cc1 ZINC000047661852 568430772 /nfs/dbraw/zinc/43/07/72/568430772.db2.gz CLEHTGAGUPSXHY-ACJLOTCBSA-N 0 0 402.472 2.447 50 0 HEAARN CN(CC(=O)N1CCCC1)C(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000047793093 568431264 /nfs/dbraw/zinc/43/12/64/568431264.db2.gz ZMICXOAWCFKSNZ-OAHLLOKOSA-N 0 0 411.424 2.135 50 0 HEAARN CC(=O)N1CCCN(C(=O)[C@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1 ZINC000047934560 568431569 /nfs/dbraw/zinc/43/15/69/568431569.db2.gz NZXZYKGFEXRQNZ-INIZCTEOSA-N 0 0 411.424 2.135 50 0 HEAARN O=S(=O)(CCNc1ccccc1)c1c(F)c(F)nc(N2CCOCC2)c1F ZINC000024616992 568432307 /nfs/dbraw/zinc/43/23/07/568432307.db2.gz VYDWLQPWWBRIKF-UHFFFAOYSA-N 0 0 401.410 2.221 50 0 HEAARN COc1ccc(C(=O)NCCNC(=O)c2nc(N3CCCCC3)ncc2Cl)cc1 ZINC000048290295 568435140 /nfs/dbraw/zinc/43/51/40/568435140.db2.gz SPQBLYCTLAEMDU-UHFFFAOYSA-N 0 0 417.897 2.289 50 0 HEAARN O=c1[nH]c(CN(C[C@@H]2CCCO2)S(=O)(=O)Cc2ccccc2)nc2ccccc21 ZINC000048333019 568439372 /nfs/dbraw/zinc/43/93/72/568439372.db2.gz AHPNZXBTCULMJK-KRWDZBQOSA-N 0 0 413.499 2.434 50 0 HEAARN CCCCN(C)C(=O)CSc1nnc2c(=O)n(Cc3ccccc3F)ccn12 ZINC000048988208 568444058 /nfs/dbraw/zinc/44/40/58/568444058.db2.gz ABNIBBTZGZAUGD-UHFFFAOYSA-N 0 0 403.483 2.429 50 0 HEAARN O=C(c1nnn(-c2ccccc2F)c1-c1cccnc1)N1CCC2(CC1)OCCO2 ZINC000049003704 568446495 /nfs/dbraw/zinc/44/64/95/568446495.db2.gz RSBYMLGXBJMHGU-UHFFFAOYSA-N 0 0 409.421 2.448 50 0 HEAARN COC(=O)CNC(=O)c1sccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000049004147 568446614 /nfs/dbraw/zinc/44/66/14/568446614.db2.gz AUZNUQSUQPICCV-UHFFFAOYSA-N 0 0 402.881 2.129 50 0 HEAARN Cn1cc(C(=O)NCc2ccc(F)c(Cl)c2)c(S(=O)(=O)N2CCCCC2)n1 ZINC000049400612 568447700 /nfs/dbraw/zinc/44/77/00/568447700.db2.gz XNIIOUCXCAYTQW-UHFFFAOYSA-N 0 0 414.890 2.317 50 0 HEAARN COc1ccc(NC(=O)CN2C3=C(C(=O)OC3)[C@H](c3ccccc3)NC2=O)c(OC)c1 ZINC000049402806 568448118 /nfs/dbraw/zinc/44/81/18/568448118.db2.gz KCRGGHKRBLTVFI-FQEVSTJZSA-N 0 0 423.425 2.220 50 0 HEAARN COc1cccc(-c2noc(Cn3ccn(-c4ccccc4OC)c(=O)c3=O)n2)c1 ZINC000049407768 568449174 /nfs/dbraw/zinc/44/91/74/568449174.db2.gz MAKGCBRRNHOYJC-UHFFFAOYSA-N 0 0 406.398 2.115 50 0 HEAARN Cc1ccc(Cn2nc3ccc(S(=O)(=O)N4CCCCCC4)cn3c2=O)cc1 ZINC000049408025 568449291 /nfs/dbraw/zinc/44/92/91/568449291.db2.gz SVUUNCFBOKWGHI-UHFFFAOYSA-N 0 0 400.504 2.417 50 0 HEAARN O=c1n2cc(S(=O)(=O)N3CCCC3)ccc2nn1Cc1c(F)cccc1Cl ZINC000049407848 568449292 /nfs/dbraw/zinc/44/92/92/568449292.db2.gz ZGVPFGUNLKHTPY-UHFFFAOYSA-N 0 0 410.858 2.121 50 0 HEAARN Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)cc1F ZINC000049410525 568449890 /nfs/dbraw/zinc/44/98/90/568449890.db2.gz FDKWFLBPZOVBAS-UHFFFAOYSA-N 0 0 421.494 2.499 50 0 HEAARN Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)n1 ZINC000012231333 568450176 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CCOC(=O)[C@]1(C(F)(F)F)N=C(c2cccc(F)c2)OC(N2CCOCC2)=N1 ZINC000006721293 568457989 /nfs/dbraw/zinc/45/79/89/568457989.db2.gz FLLZHFJJLHVHKW-INIZCTEOSA-N 0 0 403.332 2.112 50 0 HEAARN Cn1cccc1[C@H](CNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCOCC1 ZINC000021154300 568462115 /nfs/dbraw/zinc/46/21/15/568462115.db2.gz OYKWRTWRKDCSED-NRFANRHFSA-N 0 0 403.548 2.256 50 0 HEAARN COc1ccc(CN2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1 ZINC000024863863 568473405 /nfs/dbraw/zinc/47/34/05/568473405.db2.gz UXIZNXULDMJNRF-UHFFFAOYSA-N 0 0 407.470 2.026 50 0 HEAARN CCOC(=O)Cc1nnc2c(Nc3cccc(Br)c3)nc3nonc3n12 ZINC000000780531 568474768 /nfs/dbraw/zinc/47/47/68/568474768.db2.gz IUFCEYYJSPINNK-UHFFFAOYSA-N 0 0 418.211 2.272 50 0 HEAARN Cc1nn(S(=O)(=O)c2cccs2)c(C)c1S(=O)(=O)N1CCCCCC1 ZINC000020604585 568478690 /nfs/dbraw/zinc/47/86/90/568478690.db2.gz OCSRKZHYEFXNER-UHFFFAOYSA-N 0 0 403.551 2.363 50 0 HEAARN CN1CCc2c(CNC(=O)c3nc(Cl)ccc3Cl)c3c(c(O)c2C1=O)OCO3 ZINC000604404735 568492427 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/nfs/dbraw/zinc/74/80/33/568748033.db2.gz VYCWRLWGBSEVKX-UHFFFAOYSA-N 0 0 401.535 2.009 50 0 HEAARN CCc1nc2c(s1)c(C)nn(CC(=O)NCc1cccc(OC)c1OC)c2=O ZINC000096400084 568749243 /nfs/dbraw/zinc/74/92/43/568749243.db2.gz FLABKNOLTHUOIQ-UHFFFAOYSA-N 0 0 402.476 2.057 50 0 HEAARN CCn1c(=O)c(N2CCC(C(=O)NCc3ccc(F)cc3)CC2)nc2cccnc21 ZINC000021780030 568752515 /nfs/dbraw/zinc/75/25/15/568752515.db2.gz RDQZVYNZTCMDIF-UHFFFAOYSA-N 0 0 409.465 2.483 50 0 HEAARN COc1ccccc1N1CCN(C(=O)CCc2nc(-c3ccc(C)[nH]c3=O)no2)CC1 ZINC000086062651 568755605 /nfs/dbraw/zinc/75/56/05/568755605.db2.gz WTDJWAMAZFFZII-UHFFFAOYSA-N 0 0 423.473 2.023 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000254288132 568755904 /nfs/dbraw/zinc/75/59/04/568755904.db2.gz BWCPGWRDUCWIIR-FNTVVQAZSA-N 0 0 406.519 2.432 50 0 HEAARN Cc1ccc(CNC(=O)[C@]2(C)Cn3nc(C(=O)NC4CCCC4)cc3C(=O)N2C)cc1 ZINC000021877016 568756874 /nfs/dbraw/zinc/75/68/74/568756874.db2.gz PIJCXYZWNDVFOM-QHCPKHFHSA-N 0 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CCN1CCN([C@@H](c2cccs2)[C@H](C)NC(=O)C(=O)NC2CCCCC2)CC1 ZINC000022460035 568768181 /nfs/dbraw/zinc/76/81/81/568768181.db2.gz TZYWEABBBFIBJV-QFBILLFUSA-N 0 0 406.596 2.380 50 0 HEAARN COc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)c1 ZINC000097165237 568769608 /nfs/dbraw/zinc/76/96/08/568769608.db2.gz DOUHWSNNRPMZEG-GOSISDBHSA-N 0 0 423.516 2.177 50 0 HEAARN O=C(CN1C(=O)S/C(=C2\C(=O)Nc3ccccc32)C1=O)Nc1ccc2c(c1)OCO2 ZINC000001102267 568771477 /nfs/dbraw/zinc/77/14/77/568771477.db2.gz QEJFTJYTBMQYRB-MSUUIHNZSA-N 0 0 423.406 2.413 50 0 HEAARN CCOc1ccc(N2C(=O)CN(Cc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000055387455 568773329 /nfs/dbraw/zinc/77/33/29/568773329.db2.gz LZHVTJKAJADMTK-VQTJNVASSA-N 0 0 400.500 2.100 50 0 HEAARN COc1ccc(CN2CC(=O)N(c3ccc(C)c(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000055387407 568773373 /nfs/dbraw/zinc/77/33/73/568773373.db2.gz NYJSPHIZLQDIPA-LEWJYISDSA-N 0 0 414.527 2.326 50 0 HEAARN O=S(=O)(c1ccc(Cl)cc1)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccc(F)cc1 ZINC000055408400 568774284 /nfs/dbraw/zinc/77/42/84/568774284.db2.gz BNWYJXGPQAUXBR-IRXDYDNUSA-N 0 0 417.911 2.208 50 0 HEAARN O=C1CN(CCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000055408490 568774324 /nfs/dbraw/zinc/77/43/24/568774324.db2.gz CFJILRTYGXTRLD-RBUKOAKNSA-N 0 0 404.919 2.397 50 0 HEAARN O=C1CN(Cc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000055408533 568774352 /nfs/dbraw/zinc/77/43/52/568774352.db2.gz TWGUTCGVVPIZHT-ZWKOTPCHSA-N 0 0 408.882 2.494 50 0 HEAARN COc1ccc(N2C(=O)CN(C3CCCCC3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000055408624 568774549 /nfs/dbraw/zinc/77/45/49/568774549.db2.gz ZWKMNZYOVUVQKG-DLBZAZTESA-N 0 0 412.939 2.496 50 0 HEAARN O=C(NC[C@@H](c1ccsc1)N1CCC1)C(=O)Nc1cc2c3c(c1)CCCN3C(=O)C2 ZINC000225595762 568775558 /nfs/dbraw/zinc/77/55/58/568775558.db2.gz RJPJLYZZILDALN-SFHVURJKSA-N 0 0 424.526 2.085 50 0 HEAARN CCOC(=O)c1c(C)oc2ncn(CC(=O)N[C@H]3CCOc4ccccc43)c(=O)c21 ZINC000027990626 568776205 /nfs/dbraw/zinc/77/62/05/568776205.db2.gz IDIDWTRWMDNKSC-AWEZNQCLSA-N 0 0 411.414 2.115 50 0 HEAARN CCOC(=O)c1c(C)oc2ncn(CCCN3C(=O)c4ccccc4C3=O)c(=O)c21 ZINC000027991021 568776245 /nfs/dbraw/zinc/77/62/45/568776245.db2.gz MHERNOLSKOUTPM-UHFFFAOYSA-N 0 0 409.398 2.161 50 0 HEAARN Cc1nc2c(c(N3CCC(NC(=O)c4n[nH]c(=O)c5ccccc54)CC3)n1)CCCC2 ZINC000225739875 568780312 /nfs/dbraw/zinc/78/03/12/568780312.db2.gz BDUCYJUOQFYFRO-UHFFFAOYSA-N 0 0 418.501 2.299 50 0 HEAARN NC(=O)COc1ccc(S(=O)(=O)NCc2ccnc(-c3ccsc3)c2)cc1 ZINC000225758619 568780947 /nfs/dbraw/zinc/78/09/47/568780947.db2.gz BGURXUAOYWWDPJ-UHFFFAOYSA-N 0 0 403.485 2.153 50 0 HEAARN O=C(c1c[nH]nc1-c1ccc2c(c1)OCCO2)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000299754496 568782251 /nfs/dbraw/zinc/78/22/51/568782251.db2.gz YHZRXUHKOWFBOY-ZBFHGGJFSA-N 0 0 418.453 2.269 50 0 biogenic HEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(OC)cc1OC ZINC000002626699 568789510 /nfs/dbraw/zinc/78/95/10/568789510.db2.gz XTPOGVIYODSBGC-GOSISDBHSA-N 0 0 404.488 2.419 50 0 HEAARN CCCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O ZINC000002648119 568795548 /nfs/dbraw/zinc/79/55/48/568795548.db2.gz YQZSTJMGQSKQCX-UHFFFAOYSA-N 0 0 409.398 2.331 50 0 HEAARN Cn1c(SC[C@@H]2NS(=O)(=O)N=C3CCCCCN32)nnc1-c1ccccc1 ZINC000002655141 568797471 /nfs/dbraw/zinc/79/74/71/568797471.db2.gz CKEFNBPHXJEXEW-OAHLLOKOSA-N 0 0 406.537 2.023 50 0 HEAARN CCOc1ccc(-n2c(CSc3ncccn3)nnc2SCC(N)=O)cc1 ZINC000002706127 568801981 /nfs/dbraw/zinc/80/19/81/568801981.db2.gz SPKDFRKWBHJCCE-UHFFFAOYSA-N 0 0 402.505 2.326 50 0 HEAARN O=C1CN(Cc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000230069334 568805770 /nfs/dbraw/zinc/80/57/70/568805770.db2.gz TWGUTCGVVPIZHT-QZTJIDSGSA-N 0 0 408.882 2.494 50 0 HEAARN COc1ccc(C2(CNC(=O)Cc3n[nH]c(=O)c4ccccc34)CCOCC2)cc1 ZINC000056451865 568806887 /nfs/dbraw/zinc/80/68/87/568806887.db2.gz IJAONQGCYREZCV-UHFFFAOYSA-N 0 0 407.470 2.339 50 0 HEAARN CCCNC(=O)Cn1cnc2sc(C(=O)N3C[C@H](C)C[C@H](C)C3)c(C)c2c1=O ZINC000002937470 568818670 /nfs/dbraw/zinc/81/86/70/568818670.db2.gz MRFOIRKAZRGGAZ-BETUJISGSA-N 0 0 404.536 2.411 50 0 HEAARN COc1cc2c(cc1OC)n(CC(=O)NCc1ccc(F)cc1)n1c2nc(=O)cc1C ZINC000002948070 568820069 /nfs/dbraw/zinc/82/00/69/568820069.db2.gz GJUWFPVBPWAFFY-UHFFFAOYSA-N 0 0 424.432 2.430 50 0 HEAARN Cc1cc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)no1 ZINC000056949840 568821960 /nfs/dbraw/zinc/82/19/60/568821960.db2.gz INTDYTXSQDUQSV-UHFFFAOYSA-N 0 0 424.457 2.276 50 0 HEAARN O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)CS[C@]23C(=O)Nc2ccccc23)cc1 ZINC000226758246 568823282 /nfs/dbraw/zinc/82/32/82/568823282.db2.gz WBPRIHIFCMSCBK-KSFYIVLOSA-N 0 0 423.494 2.480 50 0 HEAARN CN(CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1nc2ccccc2s1 ZINC000057318541 568826857 /nfs/dbraw/zinc/82/68/57/568826857.db2.gz CQBGBMQVHAZRMO-UHFFFAOYSA-N 0 0 401.492 2.014 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(C=O)cc1 ZINC000005867769 568827169 /nfs/dbraw/zinc/82/71/69/568827169.db2.gz YHOHFQYBEBZVJR-CQSZACIVSA-N 0 0 418.471 2.242 50 0 HEAARN COc1ccc(N2C(=O)CN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000063389467 568832699 /nfs/dbraw/zinc/83/26/99/568832699.db2.gz NMNLXHXISSGKEQ-MSOLQXFVSA-N 0 0 420.918 2.363 50 0 HEAARN O=C1CN(CCc2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000063385086 568832853 /nfs/dbraw/zinc/83/28/53/568832853.db2.gz LJHMLFRYOPXKHA-OALUTQOASA-N 0 0 404.919 2.397 50 0 HEAARN COc1ccc(N2C(=O)CN(Cc3ccccc3Cl)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000063389703 568832854 /nfs/dbraw/zinc/83/28/54/568832854.db2.gz UXLSSUGZOPDOBR-OALUTQOASA-N 0 0 420.918 2.363 50 0 HEAARN O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1 ZINC000005991458 568834600 /nfs/dbraw/zinc/83/46/00/568834600.db2.gz ASSPXRODTXSEKX-UHFFFAOYSA-N 0 0 409.225 2.223 50 0 HEAARN COCCNC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1OC ZINC000057425574 568834815 /nfs/dbraw/zinc/83/48/15/568834815.db2.gz GKXNWXMYOILQDH-UHFFFAOYSA-N 0 0 419.528 2.370 50 0 HEAARN Cc1cc(C)cc(OCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1 ZINC000006027429 568835721 /nfs/dbraw/zinc/83/57/21/568835721.db2.gz WGJRBEIMQQCBTI-UHFFFAOYSA-N 0 0 402.422 2.462 50 0 HEAARN CCCCn1c(=O)c2sccc2n(CC(=O)NCc2ccc(OC)cc2)c1=O ZINC000057427251 568835754 /nfs/dbraw/zinc/83/57/54/568835754.db2.gz CEVRQXONMJSNAD-UHFFFAOYSA-N 0 0 401.488 2.350 50 0 HEAARN O=C(NCCCOC(=O)[C@H]1COc2ccccc2O1)c1cc2ccccc2oc1=O ZINC000001810675 568837009 /nfs/dbraw/zinc/83/70/09/568837009.db2.gz NXLBLTAJBGAEHD-LJQANCHMSA-N 0 0 409.394 2.296 50 0 HEAARN COC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccc(C)cc1 ZINC000052781336 568839044 /nfs/dbraw/zinc/83/90/44/568839044.db2.gz IZQNLKCDUCAWOM-SFHVURJKSA-N 0 0 402.472 2.462 50 0 HEAARN O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F ZINC000003023560 568840967 /nfs/dbraw/zinc/84/09/67/568840967.db2.gz YOJDXNILSVUMPX-UHFFFAOYSA-N 0 0 400.378 2.377 50 0 HEAARN CCc1cccc(C)c1NC(=O)Cn1c2ccsc2c(=O)n(CCOC)c1=O ZINC000057485953 568841812 /nfs/dbraw/zinc/84/18/12/568841812.db2.gz TWTDLVVQQIZRQD-UHFFFAOYSA-N 0 0 401.488 2.381 50 0 HEAARN CCCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccncc1 ZINC000012528267 568843941 /nfs/dbraw/zinc/84/39/41/568843941.db2.gz JPMCAJIGCBHQDP-UHFFFAOYSA-N 0 0 411.487 2.168 50 0 HEAARN CCN(C(=O)CSc1nnc2c(Cl)cc(Cl)cn12)[C@@H]1CCS(=O)(=O)C1 ZINC000012533433 568844692 /nfs/dbraw/zinc/84/46/92/568844692.db2.gz PBGZFGMZFUQVEA-SNVBAGLBSA-N 0 0 423.347 2.164 50 0 HEAARN O=C(NCCCN1CCCC1=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000012535926 568845411 /nfs/dbraw/zinc/84/54/11/568845411.db2.gz JOBBSOPHFPVPDH-UHFFFAOYSA-N 0 0 401.488 2.230 50 0 HEAARN COc1ccc(CNC(=O)Cn2c(=O)cc(C)nc2N2CCc3ccccc3C2)cc1 ZINC000057506590 568846831 /nfs/dbraw/zinc/84/68/31/568846831.db2.gz WFQOIOOMVIIIPD-UHFFFAOYSA-N 0 0 418.497 2.439 50 0 HEAARN CC(=O)c1ccc(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)cc1 ZINC000057507437 568847008 /nfs/dbraw/zinc/84/70/08/568847008.db2.gz GVRWXVJXFOVEDG-UHFFFAOYSA-N 0 0 402.414 2.476 50 0 HEAARN O=C(CSc1ncnc2nc(N3CCOCC3)sc21)NCc1ccc(F)cc1 ZINC000057507008 568847055 /nfs/dbraw/zinc/84/70/55/568847055.db2.gz UYQRGTMXGYLCIL-UHFFFAOYSA-N 0 0 419.507 2.471 50 0 HEAARN COc1cc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc(OC)c1OC ZINC000003045766 568849023 /nfs/dbraw/zinc/84/90/23/568849023.db2.gz JRURCCJPGHYPOF-UHFFFAOYSA-N 0 0 403.464 2.498 50 0 HEAARN O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)N1CCc2ccccc21 ZINC000057520322 568849392 /nfs/dbraw/zinc/84/93/92/568849392.db2.gz RBVKTKJDHQRBQY-UHFFFAOYSA-N 0 0 420.498 2.236 50 0 HEAARN Cn1nnnc1-c1cccc(NCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1 ZINC000012545991 568850404 /nfs/dbraw/zinc/85/04/04/568850404.db2.gz UGRYPSVAHVGZSE-UHFFFAOYSA-N 0 0 409.841 2.162 50 0 HEAARN O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012551225 568853132 /nfs/dbraw/zinc/85/31/32/568853132.db2.gz OSFOORUUIJEGTL-UHFFFAOYSA-N 0 0 414.462 2.158 50 0 HEAARN CC(C)c1ccc([C@H](NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C(C)C)cc1 ZINC000012551878 568853871 /nfs/dbraw/zinc/85/38/71/568853871.db2.gz FQFIUVAVOWVGQT-GOSISDBHSA-N 0 0 411.506 2.071 50 0 HEAARN Cn1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4sccc4C3)c2)n1 ZINC000012552106 568853944 /nfs/dbraw/zinc/85/39/44/568853944.db2.gz OELPKIIZCATXEV-UHFFFAOYSA-N 0 0 402.501 2.481 50 0 HEAARN COc1ccccc1-n1nnnc1SCc1nc(N)nc(Nc2ccccc2)n1 ZINC000012554872 568855227 /nfs/dbraw/zinc/85/52/27/568855227.db2.gz VRCJYCAFQIWDQM-UHFFFAOYSA-N 0 0 407.463 2.474 50 0 HEAARN CCOCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000003351234 568856620 /nfs/dbraw/zinc/85/66/20/568856620.db2.gz IEKORJRAJCLWSR-ZIAGYGMSSA-N 0 0 418.943 2.294 50 0 HEAARN Cc1cn([C@@H]2C[C@@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O ZINC000230288830 568857633 /nfs/dbraw/zinc/85/76/33/568857633.db2.gz RKOYLANGNVFKEY-VSKRKVRLSA-N 0 0 422.481 2.232 50 0 HEAARN O=S(=O)(c1ccc(Sc2nnc(CN3CCCC3)o2)nc1)N1CCCCC1 ZINC000012561836 568858656 /nfs/dbraw/zinc/85/86/56/568858656.db2.gz PKRMYGBUJUNPTQ-UHFFFAOYSA-N 0 0 409.537 2.386 50 0 HEAARN Cc1cc(C)n(CCCNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1 ZINC000003419516 568858750 /nfs/dbraw/zinc/85/87/50/568858750.db2.gz CZCVGUGLKANFOV-UHFFFAOYSA-N 0 0 416.503 2.392 50 0 HEAARN CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O ZINC000012566729 568860191 /nfs/dbraw/zinc/86/01/91/568860191.db2.gz YYIOJKBVTLDIDV-CYBMUJFWSA-N 0 0 424.409 2.030 50 0 HEAARN CC(=O)c1ccccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(C)cc1 ZINC000003485061 568860841 /nfs/dbraw/zinc/86/08/41/568860841.db2.gz CWSJHPXHBDTZKY-UHFFFAOYSA-N 0 0 418.471 2.048 50 0 HEAARN O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000003201778 568861487 /nfs/dbraw/zinc/86/14/87/568861487.db2.gz BREMGKNGYLLQCH-UHFFFAOYSA-N 0 0 419.418 2.486 50 0 HEAARN Cc1cc(=NC(=O)c2cc3cc(Cl)ccc3n2C)n([C@@H]2CCS(=O)(=O)C2)[nH]1 ZINC000334159265 568863270 /nfs/dbraw/zinc/86/32/70/568863270.db2.gz MZXPFHBTIHVOTO-CQSZACIVSA-N 0 0 406.895 2.370 50 0 HEAARN COc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(OC)c1 ZINC000003600881 568863867 /nfs/dbraw/zinc/86/38/67/568863867.db2.gz ADKJJXKDFFEQNC-JOCHJYFZSA-N 0 0 409.442 2.426 50 0 HEAARN O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCCC[C@@H]1CO ZINC000003230724 568865002 /nfs/dbraw/zinc/86/50/02/568865002.db2.gz XHPPVBWOQNKBAR-GOSISDBHSA-N 0 0 400.500 2.425 50 0 HEAARN NC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2I)cc1 ZINC000003232834 568865134 /nfs/dbraw/zinc/86/51/34/568865134.db2.gz PBMDHYTVPCFBPN-UHFFFAOYSA-N 0 0 424.194 2.186 50 0 HEAARN O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccc2c(c1)NC(=O)CO2 ZINC000003233258 568865182 /nfs/dbraw/zinc/86/51/82/568865182.db2.gz STELWMXPYPCTPJ-AWEZNQCLSA-N 0 0 414.439 2.110 50 0 HEAARN Cc1c(NC(=O)[C@H](C)OC(=O)COc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000003237712 568865773 /nfs/dbraw/zinc/86/57/73/568865773.db2.gz FMISUUHGKUUNFP-INIZCTEOSA-N 0 0 409.442 2.434 50 0 HEAARN O=C(COC(=O)COc1ccc(Br)cc1)NCc1ccc2c(c1)OCO2 ZINC000003260440 568868984 /nfs/dbraw/zinc/86/89/84/568868984.db2.gz GXANDDUCRALINV-UHFFFAOYSA-N 0 0 422.231 2.416 50 0 HEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)c1 ZINC000003260208 568869039 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422.437 2.433 50 0 HEAARN O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(C[C@H]2CCCO2)C3=O)C1)N1CCCC1 ZINC000299770341 568874083 /nfs/dbraw/zinc/87/40/83/568874083.db2.gz RZIKFLCCAKOOFL-IAGOWNOFSA-N 0 0 411.502 2.300 50 0 HEAARN C[C@H](NC(=O)CS(=O)(=O)c1nnc(C2CC2)n1C)C12CC3CC(CC(C3)C1)C2 ZINC000058006636 568874690 /nfs/dbraw/zinc/87/46/90/568874690.db2.gz JDMZSNLNGORCJV-PGBBXINNSA-N 0 0 406.552 2.187 50 0 HEAARN CC[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000058009351 568875277 /nfs/dbraw/zinc/87/52/77/568875277.db2.gz QRFJNMYAFFZCCA-UHFFFAOYSA-N 0 0 407.467 2.467 50 0 HEAARN Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)NC[C@@H]3CCCO3)cc2C1=O ZINC000003308976 568877743 /nfs/dbraw/zinc/87/77/43/568877743.db2.gz RJSLEKOEZHDWQR-INIZCTEOSA-N 0 0 422.437 2.248 50 0 HEAARN CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O ZINC000003309786 568877857 /nfs/dbraw/zinc/87/78/57/568877857.db2.gz NPOAJTFNOUZSIL-NRFANRHFSA-N 0 0 413.405 2.393 50 0 HEAARN 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HEAARN COCCN1Cc2cc(C(=O)Nc3ccc(OC)cc3OC)ccc2OCC1=O ZINC000263619467 568912646 /nfs/dbraw/zinc/91/26/46/568912646.db2.gz YTMOMIIHDDBXEM-UHFFFAOYSA-N 0 0 400.431 2.324 50 0 HEAARN CCc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000003547351 568914409 /nfs/dbraw/zinc/91/44/09/568914409.db2.gz UZFHWESRWSTBAT-UHFFFAOYSA-N 0 0 406.479 2.300 50 0 HEAARN Cc1cc(C(=O)CSc2nnnn2Cc2cccs2)c(C)n1-c1nc[nH]n1 ZINC000012695380 568916018 /nfs/dbraw/zinc/91/60/18/568916018.db2.gz VVHLRFZOTIAMLD-UHFFFAOYSA-N 0 0 400.493 2.284 50 0 HEAARN Cc1ccc(-c2nnn(CC(=O)N3CCN(c4nc5ccccc5s4)CC3)n2)o1 ZINC000001365266 568917159 /nfs/dbraw/zinc/91/71/59/568917159.db2.gz IDJAXSHFBKVANX-UHFFFAOYSA-N 0 0 409.475 2.200 50 0 HEAARN CCCc1ncc(CN2CCCC[C@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)cn1 ZINC000012713885 568917761 /nfs/dbraw/zinc/91/77/61/568917761.db2.gz NGOQWCXOHQLTBQ-IBGZPJMESA-N 0 0 406.494 2.398 50 0 HEAARN CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(C(=O)CC2CCCC2)CC1 ZINC000031195778 568918503 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O=C(NCCN1CCCC[C@H]1CO)c1ccccc1S(=O)(=O)Cc1ccccc1 ZINC000670448975 568922097 /nfs/dbraw/zinc/92/20/97/568922097.db2.gz WHHIHBSRKMPWDA-IBGZPJMESA-N 0 0 416.543 2.237 50 0 HEAARN Cn1c(=O)c2cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cnc2n(C)c1=O ZINC000031393687 568925375 /nfs/dbraw/zinc/92/53/75/568925375.db2.gz AFZOKLDHWQLRND-OAHLLOKOSA-N 0 0 421.482 2.219 50 0 HEAARN CSCC[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nnc2ccccn21 ZINC000053053744 568926204 /nfs/dbraw/zinc/92/62/04/568926204.db2.gz HCHLWDAVBTUBRR-OAHLLOKOSA-N 0 0 408.487 2.119 50 0 HEAARN CCC(CC)[C@H](CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCOCC1 ZINC000031560159 568928136 /nfs/dbraw/zinc/92/81/36/568928136.db2.gz BGJIYMWYVPMHFY-SFHVURJKSA-N 0 0 412.552 2.263 50 0 HEAARN O=C(c1cc(S(=O)(=O)N2CCCC2)cs1)N1CCN(c2ccccc2)CC1 ZINC000016624832 568928557 /nfs/dbraw/zinc/92/85/57/568928557.db2.gz ROXLWNVNYWEQSO-UHFFFAOYSA-N 0 0 405.545 2.495 50 0 HEAARN COc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)c1 ZINC000004613393 568928725 /nfs/dbraw/zinc/92/87/25/568928725.db2.gz FBKGZENXRFJUSV-UHFFFAOYSA-N 0 0 410.405 2.422 50 0 HEAARN Cc1ccc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)s1 ZINC000031754101 568930414 /nfs/dbraw/zinc/93/04/14/568930414.db2.gz CVGMKKOBRYEDIF-UHFFFAOYSA-N 0 0 411.574 2.363 50 0 HEAARN C[C@H](C(=O)Nc1ncc(Cl)cc1Cl)n1nnc(-c2ccc(C(N)=O)cc2)n1 ZINC000031761520 568930630 /nfs/dbraw/zinc/93/06/30/568930630.db2.gz IMLJDUMFPLGHML-MRVPVSSYSA-N 0 0 406.233 2.341 50 0 HEAARN COc1ccc2c(c1OC)C(=O)O[C@@H]2N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000031807596 568931688 /nfs/dbraw/zinc/93/16/88/568931688.db2.gz XIQWSLPNOMYYNV-NRFANRHFSA-N 0 0 412.442 2.419 50 0 HEAARN C[C@@H](C(=O)Nc1cnn(C)c1C(N)=O)n1nc(C(F)(F)F)c(Cl)c1C1CC1 ZINC000002778043 568932111 /nfs/dbraw/zinc/93/21/11/568932111.db2.gz CHKSFCXMPKHALU-LURJTMIESA-N 0 0 404.780 2.465 50 0 HEAARN C[C@H](C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 ZINC000004013034 568933385 /nfs/dbraw/zinc/93/33/85/568933385.db2.gz PCCABXLFRHGOQA-CYBMUJFWSA-N 0 0 415.920 2.092 50 0 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CCSc1nnc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)s1 ZINC000016849709 569265628 /nfs/dbraw/zinc/26/56/28/569265628.db2.gz BOYMJNCLRNKJSA-UHFFFAOYSA-N 0 0 419.536 2.416 50 0 HEAARN O=c1c2cnn([C@@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)cc1Cl ZINC000016849822 569265825 /nfs/dbraw/zinc/26/58/25/569265825.db2.gz AUIYENQAWRHKFC-GFCCVEGCSA-N 0 0 413.286 2.308 50 0 HEAARN COc1ccc([C@@H](NC(=O)C2CCN(c3cncc4nnnn43)CC2)C(C)C)cc1 ZINC000089801705 569266262 /nfs/dbraw/zinc/26/62/62/569266262.db2.gz OEJDFDQBOIKXKT-FQEVSTJZSA-N 0 0 409.494 2.258 50 0 HEAARN CC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3-c3cccc(Cl)c3)c2=O)cc1 ZINC000016890779 569266999 /nfs/dbraw/zinc/26/69/99/569266999.db2.gz OKFBVDIISRQXMM-UHFFFAOYSA-N 0 0 422.832 2.472 50 0 HEAARN COc1ccc(OC)c([C@H](C)NC(=O)CN2CCC([C@@H](O)c3nccn3C)CC2)c1 ZINC000089904594 569268110 /nfs/dbraw/zinc/26/81/10/569268110.db2.gz IORWHUMIWBMVIQ-YCRPNKLZSA-N 0 0 416.522 2.060 50 0 HEAARN C[C@H](CNC(=O)c1ccc(S(N)(=O)=O)c(Br)c1)Oc1ccccc1 ZINC000089901215 569268218 /nfs/dbraw/zinc/26/82/18/569268218.db2.gz BJEZSOCUDQSKIR-LLVKDONJSA-N 0 0 413.293 2.294 50 0 HEAARN COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3cccc(OC)c3)n2)cc1 ZINC000016954204 569268454 /nfs/dbraw/zinc/26/84/54/569268454.db2.gz YXIOTVIDYQATJD-UHFFFAOYSA-N 0 0 408.414 2.152 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)C(=O)NCCN1CCO[C@@H](c2ccccc2)C1 ZINC000016955256 569268589 /nfs/dbraw/zinc/26/85/89/569268589.db2.gz NICCUCJDYSBFOF-LJQANCHMSA-N 0 0 417.893 2.477 50 0 HEAARN COc1cc(Br)c(NC(=O)N2CCN(C[C@@H](C)O)[C@H](C)C2)cc1OC ZINC000089939166 569269256 /nfs/dbraw/zinc/26/92/56/569269256.db2.gz PQSYHZYOPLMTAV-VXGBXAGGSA-N 0 0 416.316 2.385 50 0 HEAARN COc1ccccc1C(=O)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O ZINC000016973032 569269622 /nfs/dbraw/zinc/26/96/22/569269622.db2.gz XJZNDJSFYZVWNM-UHFFFAOYSA-N 0 0 423.469 2.301 50 0 HEAARN O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N[C@H]1CCCC[C@H]1O ZINC000000829765 569276752 /nfs/dbraw/zinc/27/67/52/569276752.db2.gz KUAGINNZYHBCCE-RBUKOAKNSA-N 0 0 406.479 2.441 50 0 HEAARN COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccccn2)C1 ZINC000006140672 569277837 /nfs/dbraw/zinc/27/78/37/569277837.db2.gz NSDNTTCENUMSPF-MRXNPFEDSA-N 0 0 403.504 2.116 50 0 HEAARN CCOC(=O)CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 ZINC000002370997 569282766 /nfs/dbraw/zinc/28/27/66/569282766.db2.gz HJHMXJSQZNPPLA-UHFFFAOYSA-N 0 0 411.483 2.466 50 0 HEAARN CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN(C)[C@H]2CCc3ccccc32)C1=O ZINC000252457236 569286612 /nfs/dbraw/zinc/28/66/12/569286612.db2.gz PTSSSUCMKKAMLV-CVDCTZTESA-N 0 0 406.486 2.494 50 0 HEAARN O=C(OCc1cc(=O)n2ccsc2n1)C1CCN(C(=O)c2cccs2)CC1 ZINC000007594530 569286983 /nfs/dbraw/zinc/28/69/83/569286983.db2.gz ZMMHTDQRHPUHHA-UHFFFAOYSA-N 0 0 403.485 2.413 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c([O-])[nH]c(=O)n(-c2ccccc2F)c1=O ZINC000002131088 569287208 /nfs/dbraw/zinc/28/72/08/569287208.db2.gz GELXPOOMVRUBOO-IBGZPJMESA-N 0 0 422.416 2.096 50 0 biogenic HEAARN Cc1ccc([C@H](CNC(=O)[C@H]2CC23CCOCC3)NC(=O)[C@H]2CC23CCOCC3)o1 ZINC000252477631 569288565 /nfs/dbraw/zinc/28/85/65/569288565.db2.gz RPLGRMPZRQIKNH-KURKYZTESA-N 0 0 416.518 2.495 50 0 HEAARN C[C@H](NC(=O)CC[C@H]1NC(=O)N(CCc2ccccc2)C1=O)c1nnc2ccccn21 ZINC000252479720 569288805 /nfs/dbraw/zinc/28/88/05/569288805.db2.gz BLEPOPRCBZGBDI-DOTOQJQBSA-N 0 0 420.473 2.054 50 0 HEAARN O=C(NCc1nnc2ccc(-c3cccs3)nn21)c1cnn(-c2ccccc2)n1 ZINC000252484308 569289151 /nfs/dbraw/zinc/28/91/51/569289151.db2.gz FUEFGQNSVDBDNF-UHFFFAOYSA-N 0 0 402.443 2.364 50 0 HEAARN NC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000007599942 569289345 /nfs/dbraw/zinc/28/93/45/569289345.db2.gz FCAGAWOCKPTOKZ-UHFFFAOYSA-N 0 0 411.480 2.026 50 0 HEAARN Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCCC(=O)OC3CCCCC3)C2=O)cc1 ZINC000252489087 569289434 /nfs/dbraw/zinc/28/94/34/569289434.db2.gz JFCLVWJQDPCQAN-JOCHJYFZSA-N 0 0 415.490 2.144 50 0 HEAARN O=C(C[C@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)Nc1ccc(Cn2cncn2)cc1 ZINC000252527658 569292619 /nfs/dbraw/zinc/29/26/19/569292619.db2.gz DCGAVINHSZBMRN-GOSISDBHSA-N 0 0 422.420 2.119 50 0 HEAARN CC[C@H](C)[C@H](CO)NC(=O)CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O ZINC000252549501 569294032 /nfs/dbraw/zinc/29/40/32/569294032.db2.gz RJMDUFBYGLSZSU-KYNGSXCRSA-N 0 0 414.506 2.139 50 0 HEAARN Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1C1CC1 ZINC000007617283 569295999 /nfs/dbraw/zinc/29/59/99/569295999.db2.gz VVXCTEYHEPQIDZ-UHFFFAOYSA-N 0 0 421.548 2.437 50 0 HEAARN CN(Cc1cnn(C)c1)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 ZINC000170669291 569297639 /nfs/dbraw/zinc/29/76/39/569297639.db2.gz VVQIUBQANHBKFL-UHFFFAOYSA-N 0 0 423.502 2.466 50 0 HEAARN COc1ccc(C(=O)/N=c2\sccn2CC(=O)NCc2ccco2)cc1OC ZINC000037428468 569298832 /nfs/dbraw/zinc/29/88/32/569298832.db2.gz RQCRJAHKFXKOFY-VZCXRCSSSA-N 0 0 401.444 2.217 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)N[C@H]3CCCC[C@@H]3C)CC2)c1 ZINC000037474925 569300695 /nfs/dbraw/zinc/30/06/95/569300695.db2.gz BTAUMWOQJUVZGP-HKUYNNGSSA-N 0 0 407.580 2.305 50 0 HEAARN CCSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1 ZINC000007717304 569301922 /nfs/dbraw/zinc/30/19/22/569301922.db2.gz BQRMMJCYFFDKTQ-JTQLQIEISA-N 0 0 406.489 2.413 50 0 HEAARN COCCNC(=O)c1ccccc1N1CCC(NC(=O)c2ccccc2OC)CC1 ZINC000037524497 569303774 /nfs/dbraw/zinc/30/37/74/569303774.db2.gz OCQKQNMWBBZJOL-UHFFFAOYSA-N 0 0 411.502 2.470 50 0 HEAARN CCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(CC(C)C)c(=O)n2-c1ccccc1OC ZINC000037557596 569306539 /nfs/dbraw/zinc/30/65/39/569306539.db2.gz FTTUKRGWXNSAIC-CQSZACIVSA-N 0 0 414.462 2.138 50 0 HEAARN CCn1c(=O)c2c(ncn2Cc2ccc(C(=O)OC)cc2)n(-c2ccccc2)c1=O ZINC000037559220 569306675 /nfs/dbraw/zinc/30/66/75/569306675.db2.gz YDWBQJIZXUQHFY-UHFFFAOYSA-N 0 0 404.426 2.204 50 0 HEAARN CCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(CC(C)C)c(=O)n2-c1cccc(OC)c1 ZINC000037559421 569306692 /nfs/dbraw/zinc/30/66/92/569306692.db2.gz MUNKJXPAAWRHAP-CQSZACIVSA-N 0 0 414.462 2.138 50 0 HEAARN O=C(NCc1cn2ccccc2n1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000007775814 569308452 /nfs/dbraw/zinc/30/84/52/569308452.db2.gz UDUOLDKYNRJDPN-CQSZACIVSA-N 0 0 404.517 2.113 50 0 HEAARN CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1NC(=O)CN1CCCCC1 ZINC000007780586 569309667 /nfs/dbraw/zinc/30/96/67/569309667.db2.gz QMNXIJPFELDJIE-UHFFFAOYSA-N 0 0 412.508 2.461 50 0 HEAARN COC(=O)c1c2c(sc1NC(=O)CN1C(=O)N[C@]3(CCCC[C@@H]3C)C1=O)CCC2 ZINC000007780900 569310097 /nfs/dbraw/zinc/31/00/97/569310097.db2.gz ACPQIQFPIFNXEM-YBTHPKLGSA-N 0 0 419.503 2.463 50 0 HEAARN C[C@@H](Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000007814306 569312433 /nfs/dbraw/zinc/31/24/33/569312433.db2.gz WKNTVODGZIMMLY-CQSZACIVSA-N 0 0 410.442 2.265 50 0 HEAARN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2cccn2C)C1=O ZINC000007856737 569314789 /nfs/dbraw/zinc/31/47/89/569314789.db2.gz XKSHWGCWLPXFFS-XMSQKQJNSA-N 0 0 409.490 2.051 50 0 HEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccncc3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000252666320 569319057 /nfs/dbraw/zinc/31/90/57/569319057.db2.gz BCSQABYZDOFXNI-IBGZPJMESA-N 0 0 423.469 2.332 50 0 HEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccoc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252676302 569319575 /nfs/dbraw/zinc/31/95/75/569319575.db2.gz WSBBGDJXMGENCV-LJQANCHMSA-N 0 0 424.478 2.400 50 0 HEAARN O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 ZINC000002270829 569326539 /nfs/dbraw/zinc/32/65/39/569326539.db2.gz OAEFRSRJRSEAPL-UHFFFAOYSA-N 0 0 418.487 2.392 50 0 HEAARN C[C@@H](CCNS(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1 ZINC000253392626 569364985 /nfs/dbraw/zinc/36/49/85/569364985.db2.gz BKPYJXLEGKFGAX-DLBZAZTESA-N 0 0 423.579 2.144 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCSCC2)cc1 ZINC000253398466 569365439 /nfs/dbraw/zinc/36/54/39/569365439.db2.gz HFSROLZBVJEXSU-QGZVFWFLSA-N 0 0 409.533 2.306 50 0 HEAARN COCc1nnc(NC(=O)CCN2C=Cc3cc(OC)c(OC)cc3CC2=O)s1 ZINC000253402436 569365647 /nfs/dbraw/zinc/36/56/47/569365647.db2.gz GJJCULVROXCPKB-UHFFFAOYSA-N 0 0 418.475 2.086 50 0 biogenic HEAARN C[C@@H]1[C@H](C(=O)NCCn2c3ccccc3[nH]c2=O)CCCN1C(=O)OC(C)(C)C ZINC000253426217 569368185 /nfs/dbraw/zinc/36/81/85/569368185.db2.gz DFCSVRNHKZASRJ-HUUCEWRRSA-N 0 0 402.495 2.481 50 0 HEAARN Cc1ccn(C[C@@](C)(O)C(=O)Nc2ccc(NC(=O)c3ccccc3)nc2)c(=O)c1 ZINC000253431513 569369697 /nfs/dbraw/zinc/36/96/97/569369697.db2.gz RJWTUAZYUKGTSW-JOCHJYFZSA-N 0 0 406.442 2.194 50 0 HEAARN COCCNS(=O)(=O)c1cc(-c2nn3c(C)nnc3c3ccccc32)ccc1C ZINC000002345167 569376622 /nfs/dbraw/zinc/37/66/22/569376622.db2.gz WQVNGKNTUWSXJN-UHFFFAOYSA-N 0 0 411.487 2.486 50 0 HEAARN Cc1cc(C)nc(O[C@H]2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)C2)n1 ZINC000253471818 569381154 /nfs/dbraw/zinc/38/11/54/569381154.db2.gz FVBMPOXGJWKKCW-ZDUSSCGKSA-N 0 0 411.430 2.383 50 0 HEAARN O=C(CC[C@@H]1NC(=O)N(c2cc(F)c(F)c(F)c2)C1=O)NCCc1ccccn1 ZINC000253413442 569389057 /nfs/dbraw/zinc/38/90/57/569389057.db2.gz UUCQSGIHHZFLRA-HNNXBMFYSA-N 0 0 406.364 2.063 50 0 HEAARN COCCN1CN(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002400149 569394997 /nfs/dbraw/zinc/39/49/97/569394997.db2.gz LLXTVZYTIAVONC-UHFFFAOYSA-N 0 0 400.460 2.258 50 0 HEAARN O=C(C1CCN(c2ccc(Cl)nn2)CC1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000225419383 569395168 /nfs/dbraw/zinc/39/51/68/569395168.db2.gz VFTFLKYKSHYSCL-ZBFHGGJFSA-N 0 0 413.909 2.154 50 0 biogenic HEAARN COC(=O)Cn1c2sc3c(c2c(=N)n(Cc2ccco2)c1=O)CC(C)(C)OC3 ZINC000002445934 569401293 /nfs/dbraw/zinc/40/12/93/569401293.db2.gz NPASDNLFUYGGBQ-UHFFFAOYSA-N 0 0 403.460 2.010 50 0 HEAARN C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@@H](C)C(=O)N(C)C1CCCCC1 ZINC000012811161 569403784 /nfs/dbraw/zinc/40/37/84/569403784.db2.gz DPWDQTVLBQBFRT-KBPBESRZSA-N 0 0 414.499 2.215 50 0 HEAARN Cc1ccn(-c2ccc(N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)nn2)n1 ZINC000013009288 569407062 /nfs/dbraw/zinc/40/70/62/569407062.db2.gz WPGSFRPJZHHUHB-UHFFFAOYSA-N 0 0 412.519 2.098 50 0 HEAARN COc1ccc(CC(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)cc1 ZINC000013009006 569407133 /nfs/dbraw/zinc/40/71/33/569407133.db2.gz YQFGFFLAYSQYQL-UHFFFAOYSA-N 0 0 420.517 2.487 50 0 HEAARN C[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC[C@@H]1CCCO1 ZINC000013013512 569407270 /nfs/dbraw/zinc/40/72/70/569407270.db2.gz BVYMJMPLNLQNLJ-MFKMUULPSA-N 0 0 413.450 2.036 50 0 HEAARN O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)NC[C@@H]1COc2ccccc2O1 ZINC000013015750 569407356 /nfs/dbraw/zinc/40/73/56/569407356.db2.gz ZAMHCKWEBLWWEI-VEGGFIAOSA-N 0 0 414.483 2.196 50 0 HEAARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C)Cc1ccccc1C ZINC000013058100 569408216 /nfs/dbraw/zinc/40/82/16/569408216.db2.gz CKPLGLXRTGNXCT-UHFFFAOYSA-N 0 0 405.520 2.324 50 0 HEAARN CCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC)cc3)CC2=O)cc1 ZINC000013095306 569408803 /nfs/dbraw/zinc/40/88/03/569408803.db2.gz HCMWGPMHUWTNIV-OAHLLOKOSA-N 0 0 401.488 2.149 50 0 HEAARN Cc1nc2c(c(=O)n1CC(=O)NCc1cccs1)CCN(Cc1ccccc1)C2 ZINC000019286135 569414621 /nfs/dbraw/zinc/41/46/21/569414621.db2.gz KHXQHYYHSDYZIO-UHFFFAOYSA-N 0 0 408.527 2.488 50 0 HEAARN CNC(=O)c1cc(O[C@H]2CCCN(C(=O)[C@H](C)Cc3c(C)noc3C)C2)ccn1 ZINC000328591819 569415105 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O=S(=O)(CCc1ccccc1)N1CCN(c2ccc(-c3cccnc3)nn2)CC1 ZINC000012443512 132360336 /nfs/dbraw/zinc/36/03/36/132360336.db2.gz KDNIQGNNFARNDI-UHFFFAOYSA-N 0 0 409.515 2.233 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccco2)c1 ZINC000012511733 132361240 /nfs/dbraw/zinc/36/12/40/132361240.db2.gz YOYSQXAXTXNCKR-UHFFFAOYSA-N 0 0 420.535 2.314 50 0 HEAARN C[C@H](OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000012530487 132362001 /nfs/dbraw/zinc/36/20/01/132362001.db2.gz XDUABOQNPLTCIB-AWEZNQCLSA-N 0 0 423.425 2.146 50 0 HEAARN COc1ccccc1N1CCN(CC(=O)N2CCN(Cc3ccccc3C)CC2)CC1 ZINC000012553668 132363282 /nfs/dbraw/zinc/36/32/82/132363282.db2.gz IFECCFPBTXDKGN-UHFFFAOYSA-N 0 0 422.573 2.470 50 0 HEAARN CCOc1ccc(-n2nnc3c2ncnc3N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000015884082 132463323 /nfs/dbraw/zinc/46/33/23/132463323.db2.gz TZTPWXXJUCMBDL-UHFFFAOYSA-N 0 0 419.445 2.165 50 0 HEAARN O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000016648084 132464029 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COc1ccc(OC)c(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1 ZINC000000803308 557085547 /nfs/dbraw/zinc/08/55/47/557085547.db2.gz LCHJIPCQMRZFSX-UHFFFAOYSA-N 0 0 404.488 2.055 50 0 HEAARN COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl ZINC000000810026 557087612 /nfs/dbraw/zinc/08/76/12/557087612.db2.gz NOGYZJNQIMELLM-UHFFFAOYSA-N 0 0 413.835 2.464 50 0 HEAARN Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccccc2)cc1 ZINC000000842948 557098382 /nfs/dbraw/zinc/09/83/82/557098382.db2.gz NOPZNYWTWWBILP-LJQANCHMSA-N 0 0 402.516 2.481 50 0 HEAARN COc1cc(C(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc(OC)c1OC ZINC000000849944 557100617 /nfs/dbraw/zinc/10/06/17/557100617.db2.gz XGGDPNXFMAXXPR-UHFFFAOYSA-N 0 0 414.458 2.076 50 0 HEAARN COc1cc(C(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc(OC)c1OC ZINC000000849950 557100661 /nfs/dbraw/zinc/10/06/61/557100661.db2.gz UIEDALKLJHTQLG-UHFFFAOYSA-N 0 0 402.422 2.450 50 0 HEAARN COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(C)(=O)=O ZINC000000882369 557110296 /nfs/dbraw/zinc/11/02/96/557110296.db2.gz DZTXALSEBGGGDE-UHFFFAOYSA-N 0 0 412.851 2.482 50 0 HEAARN COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccccc2)cc1 ZINC000000892931 557112723 /nfs/dbraw/zinc/11/27/23/557112723.db2.gz AXEBPFWQNYYZQO-IBGZPJMESA-N 0 0 418.515 2.181 50 0 HEAARN COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1Cl ZINC000000893955 557112955 /nfs/dbraw/zinc/11/29/55/557112955.db2.gz BPBAZTYRJYZBHA-UHFFFAOYSA-N 0 0 412.851 2.482 50 0 HEAARN O=S(=O)(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000000899554 557113952 /nfs/dbraw/zinc/11/39/52/557113952.db2.gz UNUZSKFPUGHIRO-UHFFFAOYSA-N 0 0 414.936 2.176 50 0 HEAARN CCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cc(Br)c(OC)c(OC)c1 ZINC000000936908 557120529 /nfs/dbraw/zinc/12/05/29/557120529.db2.gz NNFUPNQJGKGYDJ-CYBMUJFWSA-N 0 0 424.255 2.305 50 0 HEAARN CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(CN2C(=O)c3ccccc3C2=O)o1 ZINC000001030967 557146903 /nfs/dbraw/zinc/14/69/03/557146903.db2.gz LEJPDPSBIKBJCR-KRWDZBQOSA-N 0 0 409.398 2.267 50 0 HEAARN O=S(=O)(C[C@@H](O)CS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000001042351 557154010 /nfs/dbraw/zinc/15/40/10/557154010.db2.gz QFWDJGHINFDWSE-CYBMUJFWSA-N 0 0 419.318 2.058 50 0 HEAARN COc1ccc(CCNC(=O)c2nc3ccccc3c(=O)n2-n2cccc2)cc1OC ZINC000001048212 557157879 /nfs/dbraw/zinc/15/78/79/557157879.db2.gz QVESVOCURSZLBR-UHFFFAOYSA-N 0 0 418.453 2.499 50 0 HEAARN NC(=O)C1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1 ZINC000001052873 557160696 /nfs/dbraw/zinc/16/06/96/557160696.db2.gz WTHBJPBUTKSFPU-UHFFFAOYSA-N 0 0 401.444 2.469 50 0 HEAARN Cc1cc(=O)oc2cc(NC(=S)N3CCN(C(=O)[C@@H]4CCCO4)CC3)ccc12 ZINC000001119145 557189586 /nfs/dbraw/zinc/18/95/86/557189586.db2.gz SKKLSOOUUMEHCH-INIZCTEOSA-N 0 0 401.488 2.121 50 0 HEAARN COc1cccc(COc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C)c1 ZINC000001127231 557196087 /nfs/dbraw/zinc/19/60/87/557196087.db2.gz CQYFOHSGUSICJO-UHFFFAOYSA-N 0 0 424.432 2.209 50 0 HEAARN Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2cccc(C)c2)cc1 ZINC000001130607 557197771 /nfs/dbraw/zinc/19/77/71/557197771.db2.gz QFEREKMJCJSGOY-UHFFFAOYSA-N 0 0 402.516 2.353 50 0 HEAARN NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1 ZINC000001233426 557250101 /nfs/dbraw/zinc/25/01/01/557250101.db2.gz PIDYOOGTVDDMEE-UHFFFAOYSA-N 0 0 402.410 2.389 50 0 biogenic HEAARN Cc1ccc(Cn2c(CN(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000002378167 557342097 /nfs/dbraw/zinc/34/20/97/557342097.db2.gz XKDDPOBSDPICRS-UHFFFAOYSA-N 0 0 417.513 2.422 50 0 HEAARN O=C(CCN1C(=O)c2ccccc2C1=O)O[C@H]1CSC[C@H]1NC(=O)c1ccccc1 ZINC000002601191 557359498 /nfs/dbraw/zinc/35/94/98/557359498.db2.gz BZSLCHGJWXNMDJ-MSOLQXFVSA-N 0 0 424.478 2.130 50 0 HEAARN CCCn1c2ccccc2c2nnc(SCC(=O)NC3=NC(=O)CS3)nc21 ZINC000002751021 557379029 /nfs/dbraw/zinc/37/90/29/557379029.db2.gz RFSDDSJCOUTDRB-UHFFFAOYSA-N 0 0 400.489 2.227 50 0 HEAARN COc1ccc(S(=O)(=O)NCCCOC(C)C)cc1I ZINC000002872445 557415449 /nfs/dbraw/zinc/41/54/49/557415449.db2.gz AVLQNDMIKPGAKQ-UHFFFAOYSA-N 0 0 413.277 2.393 50 0 HEAARN COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1C ZINC000002877839 557418078 /nfs/dbraw/zinc/41/80/78/557418078.db2.gz VLVLAUTYESEIBC-UHFFFAOYSA-N 0 0 420.487 2.486 50 0 HEAARN COc1ccc([C@@H]2[C@H](S(=O)(=O)NCc3ccccc3F)CON2C)cc1OC ZINC000034738848 557449418 /nfs/dbraw/zinc/44/94/18/557449418.db2.gz VBPTURRYYJMEOP-RTBURBONSA-N 0 0 410.467 2.249 50 0 HEAARN O=C(N[C@@H]1CCS(=O)(=O)C1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1 ZINC000003136392 557449952 /nfs/dbraw/zinc/44/99/52/557449952.db2.gz LYDCBEQLEQDMED-YPOUMIDOSA-N 0 0 418.902 2.414 50 0 HEAARN CN1C2=C(C(=O)N(CC(=O)NC(C)(C)C)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000034792143 557470049 /nfs/dbraw/zinc/47/00/49/557470049.db2.gz IIDZOYLGRYRABV-MRXNPFEDSA-N 0 0 424.423 2.413 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCC(C)CC3)CC2)c(C)c1 ZINC000034857570 557477876 /nfs/dbraw/zinc/47/78/76/557477876.db2.gz AOBDLKVEHORVPL-UHFFFAOYSA-N 0 0 407.580 2.305 50 0 HEAARN COc1ccc(CC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1F ZINC000034884219 557479589 /nfs/dbraw/zinc/47/95/89/557479589.db2.gz UJXGVQGNXQECLL-UHFFFAOYSA-N 0 0 403.429 2.299 50 0 HEAARN COc1cccc(C(=O)N2CCC(C(=O)NCCNC(=O)c3ccccc3)CC2)c1 ZINC000034899902 557481032 /nfs/dbraw/zinc/48/10/32/557481032.db2.gz RXEMOUQTNJCYBH-UHFFFAOYSA-N 0 0 409.486 2.094 50 0 HEAARN CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 ZINC000003620211 557494765 /nfs/dbraw/zinc/49/47/65/557494765.db2.gz FQFYIEXWABJJKN-UHFFFAOYSA-N 0 0 416.455 2.427 50 0 HEAARN CC(C)OCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000003766876 557498235 /nfs/dbraw/zinc/49/82/35/557498235.db2.gz CQLBKTVOCRZGQG-UHFFFAOYSA-N 0 0 419.913 2.362 50 0 HEAARN O=S(=O)(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(Cl)cc1 ZINC000004334630 557543006 /nfs/dbraw/zinc/54/30/06/557543006.db2.gz LILVQESGSPGQMQ-UHFFFAOYSA-N 0 0 414.936 2.371 50 0 HEAARN CS(=O)(=O)N1CCc2cc(C(=O)NCCOc3cccc4cccnc43)ccc21 ZINC000004512215 557561828 /nfs/dbraw/zinc/56/18/28/557561828.db2.gz BKOQWQFLAJFTEE-UHFFFAOYSA-N 0 0 411.483 2.366 50 0 HEAARN O=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)NCC[NH+]2CCCCC2)cc1 ZINC000004756622 557594082 /nfs/dbraw/zinc/59/40/82/557594082.db2.gz ZATKPENGHFAOQK-UHFFFAOYSA-N 0 0 420.564 2.050 50 0 HEAARN O=C(Nc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1)C1CC1 ZINC000004761424 557595657 /nfs/dbraw/zinc/59/56/57/557595657.db2.gz XZEGAHMIVLWWSN-UHFFFAOYSA-N 0 0 413.499 2.182 50 0 HEAARN CCCCNS(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1 ZINC000004776094 557596951 /nfs/dbraw/zinc/59/69/51/557596951.db2.gz CXTCWSCFWFLQDE-UHFFFAOYSA-N 0 0 410.517 2.177 50 0 biogenic HEAARN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@@H]3CCCO3)C2)cc1Cl ZINC000004778247 557597106 /nfs/dbraw/zinc/59/71/06/557597106.db2.gz VBTPTHJMHICUHZ-KBPBESRZSA-N 0 0 416.927 2.045 50 0 HEAARN O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)NC[C@@H]1CCCO1 ZINC000004858451 557607449 /nfs/dbraw/zinc/60/74/49/557607449.db2.gz DGDOTRVBGGZZNB-AWEZNQCLSA-N 0 0 416.927 2.189 50 0 HEAARN CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O ZINC000004873215 557608841 /nfs/dbraw/zinc/60/88/41/557608841.db2.gz WKUXTUHMJNAGOX-UHFFFAOYSA-N 0 0 407.467 2.369 50 0 HEAARN COc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2Cl)cc1 ZINC000004992841 557622165 /nfs/dbraw/zinc/62/21/65/557622165.db2.gz PZXJDJTVFVUBIC-QGZVFWFLSA-N 0 0 401.850 2.318 50 0 HEAARN COc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000005277701 557643198 /nfs/dbraw/zinc/64/31/98/557643198.db2.gz HFOQRQWGTCIWPX-QGZVFWFLSA-N 0 0 407.463 2.429 50 0 HEAARN COC(=O)CN1c2ccccc2[C@](O)(CC(=O)c2cccc(Br)c2)C1=O ZINC000006577231 557708901 /nfs/dbraw/zinc/70/89/01/557708901.db2.gz ROYMYDQWQFQIGW-LJQANCHMSA-N 0 0 418.243 2.429 50 0 HEAARN COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC[C@@H]2CCCO2)CC1 ZINC000006703188 557716343 /nfs/dbraw/zinc/71/63/43/557716343.db2.gz HKPQBUMOGNEKDI-HNNXBMFYSA-N 0 0 416.927 2.045 50 0 HEAARN CC[C@H](C)N1Cc2c(n(CC(=O)NCC(C)C)c3cc(C(C)(C)C)nn3c2=O)C1=O ZINC000006800991 557721970 /nfs/dbraw/zinc/72/19/70/557721970.db2.gz DYOKLMGPUCFZCL-AWEZNQCLSA-N 0 0 415.538 2.320 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)N3CCN(c4ccccc4)CC3)CC2=O)c(OC)c1 ZINC000007450975 557741945 /nfs/dbraw/zinc/74/19/45/557741945.db2.gz NSYDDSFWGLMTFJ-QGZVFWFLSA-N 0 0 409.486 2.406 50 0 HEAARN CCOC(=O)COc1cccc2c1ccn(CC(=O)NCCc1ccccc1)c2=O ZINC000002712247 557745551 /nfs/dbraw/zinc/74/55/51/557745551.db2.gz KFKWOIFNVYOFEC-UHFFFAOYSA-N 0 0 408.454 2.302 50 0 HEAARN Cc1ccn(Cc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)o2)n1 ZINC000002806591 557767040 /nfs/dbraw/zinc/76/70/40/557767040.db2.gz UKNSSPBYOPJSNS-UHFFFAOYSA-N 0 0 418.504 2.003 50 0 HEAARN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccccc1Cl ZINC000008036655 557770954 /nfs/dbraw/zinc/77/09/54/557770954.db2.gz HRFZWCWEAWEMEO-AWEZNQCLSA-N 0 0 415.833 2.015 50 0 HEAARN CCOC(=O)c1ccccc1NC(=O)c1c[nH]c(=O)n(-c2ccc(OCC)cc2)c1=O ZINC000002973219 557775628 /nfs/dbraw/zinc/77/56/28/557775628.db2.gz ICIVZJNIUADXDH-UHFFFAOYSA-N 0 0 423.425 2.354 50 0 HEAARN CCOCc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)s1 ZINC000008218048 557776522 /nfs/dbraw/zinc/77/65/22/557776522.db2.gz HGUHGMIUZNIXJJ-LLVKDONJSA-N 0 0 406.464 2.083 50 0 HEAARN O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CC(=O)N(C2CCCC2)C1 ZINC000008234649 557777279 /nfs/dbraw/zinc/77/72/79/557777279.db2.gz MHZVVTMLXXLMFW-HNNXBMFYSA-N 0 0 405.520 2.201 50 0 HEAARN Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ncccn4)CC3)CC2=O)cc1 ZINC000008246757 557777629 /nfs/dbraw/zinc/77/76/29/557777629.db2.gz CTOQUHSPJVUBBJ-QGZVFWFLSA-N 0 0 407.474 2.015 50 0 HEAARN CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1C ZINC000008614157 557796821 /nfs/dbraw/zinc/79/68/21/557796821.db2.gz VNOUFJOFQYJPBP-UHFFFAOYSA-N 0 0 401.452 2.171 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1cccs1 ZINC000008653833 557798872 /nfs/dbraw/zinc/79/88/72/557798872.db2.gz MIFWAVLXMIUFME-XBNGYDHASA-N 0 0 411.508 2.255 50 0 HEAARN CC[C@@H](C(=O)N1CCN(C(=O)C2CC2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 ZINC000008745446 557804813 /nfs/dbraw/zinc/80/48/13/557804813.db2.gz AXQWVBIMQJCPIL-INIZCTEOSA-N 0 0 402.886 2.025 50 0 HEAARN COc1cc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c(OC)cc1Cl ZINC000008829883 557811207 /nfs/dbraw/zinc/81/12/07/557811207.db2.gz JMNQVCXPKHCAJI-UHFFFAOYSA-N 0 0 415.924 2.491 50 0 HEAARN CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)c1ccccc1N(CCOc1ccccc1)C2=O ZINC000008843681 557811739 /nfs/dbraw/zinc/81/17/39/557811739.db2.gz CXCHNHPWOZGVRE-OAQYLSRUSA-N 0 0 424.482 2.267 50 0 HEAARN COc1ccc(CCNC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc1OC ZINC000008844255 557811746 /nfs/dbraw/zinc/81/17/46/557811746.db2.gz OWWSLKLVWQNQBU-UHFFFAOYSA-N 0 0 403.504 2.117 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 ZINC000008846987 557811925 /nfs/dbraw/zinc/81/19/25/557811925.db2.gz NUHCFVJDCDKKST-GOSISDBHSA-N 0 0 424.453 2.394 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCOCC2)c1 ZINC000022767237 557814998 /nfs/dbraw/zinc/81/49/98/557814998.db2.gz QJVJCUNVMYOXGY-INIZCTEOSA-N 0 0 412.533 2.117 50 0 HEAARN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)c1ccc(F)cc1 ZINC000008927485 557815482 /nfs/dbraw/zinc/81/54/82/557815482.db2.gz OQKSHIDEECSBNL-AWEZNQCLSA-N 0 0 418.808 2.399 50 0 HEAARN C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 ZINC000005803179 557815495 /nfs/dbraw/zinc/81/54/95/557815495.db2.gz FUGPYPIOAUWOPQ-NEPJUHHUSA-N 0 0 422.956 2.260 50 0 HEAARN COc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccc(F)cc1 ZINC000009194003 557827231 /nfs/dbraw/zinc/82/72/31/557827231.db2.gz CMZRZKYPUVTBOW-UHFFFAOYSA-N 0 0 423.246 2.488 50 0 HEAARN COCCNC(=O)[C@@H]1CN(C(=O)C2CCCC2)C[C@@H]1c1cc(OC)ccc1OC ZINC000097637768 557838369 /nfs/dbraw/zinc/83/83/69/557838369.db2.gz FJONUEYXUSLYPH-RTBURBONSA-N 0 0 404.507 2.199 50 0 HEAARN Cc1cc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)ccc1F ZINC000022851204 557839058 /nfs/dbraw/zinc/83/90/58/557839058.db2.gz GJPKEMGUODKSEE-SFHVURJKSA-N 0 0 422.478 2.215 50 0 HEAARN Cc1ccc(S(=O)(=O)CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 ZINC000009426521 557842865 /nfs/dbraw/zinc/84/28/65/557842865.db2.gz JXBKOGLUBONRQG-MRXNPFEDSA-N 0 0 416.499 2.316 50 0 HEAARN CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cc(C)ccc2C)n1C ZINC000009877937 557850657 /nfs/dbraw/zinc/85/06/57/557850657.db2.gz JPTNAWVWSLYWGP-UHFFFAOYSA-N 0 0 401.452 2.171 50 0 HEAARN COc1ccc(-c2n[nH]c(=O)c3c2[C@@H](c2ccc(O)cc2)n2nnnc2N3)cc1OC ZINC000010297352 557858736 /nfs/dbraw/zinc/85/87/36/557858736.db2.gz PJUWQFJVSFMMHD-GOSISDBHSA-N 0 0 419.401 2.253 50 0 HEAARN O=C(CC[C@@]1(Cc2cccc3ccccc32)CCC(=O)N1)NCCN1CCOCC1 ZINC000019740180 558261118 /nfs/dbraw/zinc/26/11/18/558261118.db2.gz GVLIJBOYNBMUNR-DEOSSOPVSA-N 0 0 409.530 2.260 50 0 HEAARN Cc1ccc(-c2nnc3n(Cc4ccccc4F)c4c(n23)n(C)c(=O)[nH]c4=O)cc1 ZINC000010965692 558261708 /nfs/dbraw/zinc/26/17/08/558261708.db2.gz KWKSIHANTWAPTL-UHFFFAOYSA-N 0 0 404.405 2.234 50 0 HEAARN COc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccccn2)CSC3)cc1 ZINC000004331014 558262791 /nfs/dbraw/zinc/26/27/91/558262791.db2.gz XCZAECOKPVNKMO-UHFFFAOYSA-N 0 0 409.471 2.278 50 0 HEAARN Cn1cnnc1C1CCN(C(=O)[C@H]2CCC(=O)N(CCc3cccc(F)c3)C2)CC1 ZINC000011662296 558266195 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O=C(/C=C/c1ccncc1)N1CCc2nnc(CCNC(=O)C3CCCCC3)n2CC1 ZINC000011784171 558275376 /nfs/dbraw/zinc/27/53/76/558275376.db2.gz XHMSVAVEUQPPNV-VOTSOKGWSA-N 0 0 422.533 2.010 50 0 HEAARN COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)Cn2ccc(C)n2)C3)nc1 ZINC000011787178 558276353 /nfs/dbraw/zinc/27/63/53/558276353.db2.gz AKQRONLBWCGJGY-KRWDZBQOSA-N 0 0 406.442 2.160 50 0 HEAARN CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000019782410 558281645 /nfs/dbraw/zinc/28/16/45/558281645.db2.gz VJRWRRDFHAXXMX-FQEVSTJZSA-N 0 0 407.470 2.317 50 0 HEAARN Cc1ccc(C)c(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000019810143 558286674 /nfs/dbraw/zinc/28/66/74/558286674.db2.gz GZPPXZSCNFDFHQ-UHFFFAOYSA-N 0 0 401.532 2.273 50 0 HEAARN CCOC(=O)[C@@H]1[C@@H](c2cccc(Br)c2)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000011859030 558289599 /nfs/dbraw/zinc/28/95/99/558289599.db2.gz SBSIPQLIMBEUSG-CWSCBRNRSA-N 0 0 411.174 2.233 50 0 HEAARN CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2cnsn2)C3)cc1 ZINC000011868704 558289909 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50 0 HEAARN O=C(C[C@H]1C(=O)NCCN1CCc1ccccc1)N1CCC(c2ccncc2)CC1 ZINC000011938511 558301920 /nfs/dbraw/zinc/30/19/20/558301920.db2.gz GJPMYCAVPBTDKF-QFIPXVFZSA-N 0 0 406.530 2.221 50 0 HEAARN Cn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccncc1 ZINC000019899301 558304823 /nfs/dbraw/zinc/30/48/23/558304823.db2.gz WUOCYIUBEGRVAN-UHFFFAOYSA-N 0 0 408.531 2.314 50 0 HEAARN CCCCOc1ccc(S(=O)(=O)NCCNc2ccc(-n3cccn3)nn2)cc1 ZINC000019924306 558307687 /nfs/dbraw/zinc/30/76/87/558307687.db2.gz XNSFCIIGHKTNNL-UHFFFAOYSA-N 0 0 416.507 2.232 50 0 HEAARN COc1ccccc1CNC(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1Cl ZINC000012003421 558308699 /nfs/dbraw/zinc/30/86/99/558308699.db2.gz NFAGPBOSBPDLRH-UHFFFAOYSA-N 0 0 408.863 2.345 50 0 HEAARN CCCCCOc1ccc(/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1OCC ZINC000019929017 558309092 /nfs/dbraw/zinc/30/90/92/558309092.db2.gz IPTIOYIGDVSXSK-ATVHPVEESA-N 0 0 401.488 2.335 50 0 HEAARN O=S(=O)(NCCc1csc(-c2ccncc2)n1)c1ccc2c(c1)OCCO2 ZINC000019942563 558314228 /nfs/dbraw/zinc/31/42/28/558314228.db2.gz BVLYSMKGCMZAHC-UHFFFAOYSA-N 0 0 403.485 2.497 50 0 HEAARN COCC[C@H]1CCCCN1C(=O)C[C@@]1(c2ccc(OC)cc2)CC(=O)N(C)C1=O ZINC000012055549 558315603 /nfs/dbraw/zinc/31/56/03/558315603.db2.gz OEKDREYDZRSRNS-VGOFRKELSA-N 0 0 402.491 2.129 50 0 HEAARN COc1ccc(C(C)(C)NC(=O)[C@H]2CCC(=O)N(CCCN3CCCC3=O)C2)cc1 ZINC000012076123 558319915 /nfs/dbraw/zinc/31/99/15/558319915.db2.gz AIMLKEIQABINJS-KRWDZBQOSA-N 0 0 415.534 2.298 50 0 HEAARN O=C(c1ccco1)N1CCN(C(=O)c2nc(N3CCCC3)nc3c2CCCC3)CC1 ZINC000012092859 558324513 /nfs/dbraw/zinc/32/45/13/558324513.db2.gz RJUJOLWYCSEIIT-UHFFFAOYSA-N 0 0 409.490 2.147 50 0 HEAARN CCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccccc3F)CC2)cc1 ZINC000020119795 558336974 /nfs/dbraw/zinc/33/69/74/558336974.db2.gz LGRWLGFJICURTK-UHFFFAOYSA-N 0 0 412.509 2.261 50 0 HEAARN CCOC(=O)c1cc(C)nc2c1c(=O)n(Cc1ccc(F)cc1Cl)c(=O)n2C ZINC000020168598 558343383 /nfs/dbraw/zinc/34/33/83/558343383.db2.gz SXMHFBTXTAJRGU-UHFFFAOYSA-N 0 0 405.813 2.421 50 0 HEAARN CCn1cc(CN2CCN(C(=S)Nc3ccc4c(c3)OCCO4)CC2)c(C)n1 ZINC000020215341 558348151 /nfs/dbraw/zinc/34/81/51/558348151.db2.gz JWSKBKOSGQGPAE-UHFFFAOYSA-N 0 0 401.536 2.497 50 0 HEAARN COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2ccc(F)cc2F)=C1 ZINC000020220020 558348853 /nfs/dbraw/zinc/34/88/53/558348853.db2.gz GYFXOGHQMJNKOD-UHFFFAOYSA-N 0 0 407.398 2.475 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(COc3ccc4c(c3)OCO4)[nH]n2)C1 ZINC000012206999 558352995 /nfs/dbraw/zinc/35/29/95/558352995.db2.gz GXGUEDVKLYVEDJ-CYBMUJFWSA-N 0 0 401.419 2.133 50 0 HEAARN CCCCCNC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc21 ZINC000020290774 558353928 /nfs/dbraw/zinc/35/39/28/558353928.db2.gz JQKASEWSZTVVJE-UHFFFAOYSA-N 0 0 410.522 2.419 50 0 HEAARN O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)NCCN1CCOC1=O ZINC000012226846 558357135 /nfs/dbraw/zinc/35/71/35/558357135.db2.gz AQEZUNHADNPJEW-UHFFFAOYSA-N 0 0 412.368 2.180 50 0 HEAARN Cc1ccc(OCC(=O)NCCNC(=O)c2nc(-c3cccs3)no2)c(C)c1 ZINC000020357054 558357643 /nfs/dbraw/zinc/35/76/43/558357643.db2.gz GPFGZIHUPZAMHF-UHFFFAOYSA-N 0 0 400.460 2.340 50 0 HEAARN CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc32)c1CNCCNC(C)=O ZINC000012242712 558360927 /nfs/dbraw/zinc/36/09/27/558360927.db2.gz JQGCQZMTSITOGS-UHFFFAOYSA-N 0 0 415.881 2.476 50 0 HEAARN CCc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(CN3CCN(C)CC3)C2=O)cc1 ZINC000020414331 558361133 /nfs/dbraw/zinc/36/11/33/558361133.db2.gz UUBFXMNQKJKJDE-XMMPIXPASA-N 0 0 407.514 2.261 50 0 HEAARN Cc1c[nH]c(CN(C)C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc3ccccc3c2)n1 ZINC000012299909 558369844 /nfs/dbraw/zinc/36/98/44/558369844.db2.gz DDYJNKIHKHMMQG-HXUWFJFHSA-N 0 0 405.502 2.220 50 0 HEAARN CN(C)C(=O)N1CCC(C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)CC1 ZINC000012304477 558373876 /nfs/dbraw/zinc/37/38/76/558373876.db2.gz RZRMCDUPEKFELF-SFHVURJKSA-N 0 0 416.522 2.254 50 0 HEAARN Cc1ccc(COC(=O)CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 ZINC000010689299 558386262 /nfs/dbraw/zinc/38/62/62/558386262.db2.gz LNIKDLNCLLJOPC-UHFFFAOYSA-N 0 0 402.472 2.144 50 0 HEAARN COCCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2cc(Cl)ccc2C)n(C)c1=O ZINC000012373980 558391140 /nfs/dbraw/zinc/39/11/40/558391140.db2.gz FTDRWXLVZMHYAK-UHFFFAOYSA-N 0 0 415.881 2.364 50 0 HEAARN Cn1cc(CN2CCN(C(=O)c3cc4c(s3)n(C)nc4C(F)(F)F)CC2)cn1 ZINC000020616371 558393023 /nfs/dbraw/zinc/39/30/23/558393023.db2.gz WKWVLPONEBRNMF-UHFFFAOYSA-N 0 0 412.441 2.345 50 0 HEAARN COc1cccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 ZINC000012380876 558393169 /nfs/dbraw/zinc/39/31/69/558393169.db2.gz QGGIBTJNURYSBS-CYBMUJFWSA-N 0 0 406.460 2.260 50 0 HEAARN Cc1cc(=O)oc2cc(OCC(=O)N3CCN(CCc4ccccn4)CC3)ccc12 ZINC000020622244 558394067 /nfs/dbraw/zinc/39/40/67/558394067.db2.gz AWBHQLDMULMAEI-UHFFFAOYSA-N 0 0 407.470 2.262 50 0 biogenic HEAARN COc1cccc(OC[C@@H](O)CNC(=O)c2cn(CCCc3ccccc3)nn2)c1 ZINC000012385450 558394518 /nfs/dbraw/zinc/39/45/18/558394518.db2.gz SBNWPIKPLJLLSH-SFHVURJKSA-N 0 0 410.474 2.089 50 0 HEAARN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000012409030 558399573 /nfs/dbraw/zinc/39/95/73/558399573.db2.gz CDRBFINKRNDMLI-OXJNMPFZSA-N 0 0 405.454 2.421 50 0 HEAARN COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4OC)ccn3n2)cc1 ZINC000012414457 558401906 /nfs/dbraw/zinc/40/19/06/558401906.db2.gz NXWSNESRBNPQGT-UHFFFAOYSA-N 0 0 418.453 2.497 50 0 HEAARN Cn1c(=O)c2c(n(C)c1=O)NC(Cc1ccccc1)=NC2(C(F)(F)F)C(F)(F)F ZINC000012427879 558403539 /nfs/dbraw/zinc/40/35/39/558403539.db2.gz YAOKLVBXPGFCKD-UHFFFAOYSA-N 0 0 420.313 2.471 50 0 biogenic,in-vitro HEAARN COc1ccc(S(=O)(=O)N2CCC[C@@H](CNC(=O)c3ccco3)C2)c(OC)c1 ZINC000012429859 558404637 /nfs/dbraw/zinc/40/46/37/558404637.db2.gz JBNKHLBQNJLVLA-AWEZNQCLSA-N 0 0 408.476 2.128 50 0 HEAARN NS(=O)(=O)c1ccc(CNC(=O)Cn2ccc3cc(Br)ccc32)cc1 ZINC000020728203 558405421 /nfs/dbraw/zinc/40/54/21/558405421.db2.gz MGUPHCPKTPBETP-UHFFFAOYSA-N 0 0 422.304 2.368 50 0 HEAARN O=C(NCCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)c1c[nH]c2ccccc12 ZINC000020730677 558406461 /nfs/dbraw/zinc/40/64/61/558406461.db2.gz HFVJFPTZUAWXMS-CQSZACIVSA-N 0 0 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2.092 50 0 HEAARN Cc1cc(C)cc(-n2nnc3c2ncn(CC(=O)N2CCc4ccccc42)c3=O)c1 ZINC000005057233 559237860 /nfs/dbraw/zinc/23/78/60/559237860.db2.gz XUVSSNALTFOUFE-UHFFFAOYSA-N 0 0 400.442 2.183 50 0 HEAARN COc1ccc(F)cc1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O ZINC000005077055 559241783 /nfs/dbraw/zinc/24/17/83/559241783.db2.gz FFNLOMJQWWKYMS-OAQYLSRUSA-N 0 0 414.389 2.255 50 0 HEAARN CC(C)CN(C(=O)COC(=O)c1ccc2ccccc2n1)[C@H]1CCS(=O)(=O)C1 ZINC000005079757 559242100 /nfs/dbraw/zinc/24/21/00/559242100.db2.gz AFLAELJGUBPDBB-INIZCTEOSA-N 0 0 404.488 2.063 50 0 HEAARN COc1ccc(N(C(=O)c2ccc3c(c2)OCO3)[C@@H]2C=CS(=O)(=O)C2)c(OC)c1 ZINC000005080614 559242516 /nfs/dbraw/zinc/24/25/16/559242516.db2.gz PDTIKOTWWTZNDE-CQSZACIVSA-N 0 0 417.439 2.390 50 0 HEAARN CC[C@H](C)N(C(=O)COC(=O)c1nc(Cl)ccc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000011710757 559245473 /nfs/dbraw/zinc/24/54/73/559245473.db2.gz ZVFWWTAOIUUKFZ-QWRGUYRKSA-N 0 0 423.318 2.359 50 0 HEAARN CCc1nn(CC(=O)NCc2ccc(OC)c(OC)c2)c(=O)c2cc3occc3n21 ZINC000005135160 559250298 /nfs/dbraw/zinc/25/02/98/559250298.db2.gz QEDJRECYQSEVIW-UHFFFAOYSA-N 0 0 410.430 2.138 50 0 HEAARN CC(C)C[C@H](NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn21 ZINC000409413259 559250545 /nfs/dbraw/zinc/25/05/45/559250545.db2.gz HMQQGLUQQQWNDO-DLBZAZTESA-N 0 0 420.473 2.074 50 0 HEAARN NC(=O)c1nc(-c2ccccc2Cl)nc2c1[nH]c(=O)n2-c1ccc2c(c1)OCO2 ZINC000005143642 559252234 /nfs/dbraw/zinc/25/22/34/559252234.db2.gz ANBQHGWXGVGSFI-UHFFFAOYSA-N 0 0 409.789 2.257 50 0 HEAARN Cc1ccccc1CN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000005148082 559252894 /nfs/dbraw/zinc/25/28/94/559252894.db2.gz INTUVJIUCHCNHH-UHFFFAOYSA-N 0 0 414.469 2.167 50 0 HEAARN CC1=NN(Cc2c(F)cccc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C ZINC000005148022 559252902 /nfs/dbraw/zinc/25/29/02/559252902.db2.gz HGERBLOSATVRPA-SNVBAGLBSA-N 0 0 404.833 2.183 50 0 HEAARN CCCCCCN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000005148210 559252997 /nfs/dbraw/zinc/25/29/97/559252997.db2.gz FBCWXEQLXMSLKH-UHFFFAOYSA-N 0 0 412.469 2.377 50 0 HEAARN CCNC(=O)N1CCO[C@H](CN(CCOC)C(=O)c2ccc(C(F)(F)F)cc2)C1 ZINC000037611801 559255908 /nfs/dbraw/zinc/25/59/08/559255908.db2.gz UCXOGTFHRCUWNW-MRXNPFEDSA-N 0 0 417.428 2.224 50 0 HEAARN CC(C)c1ccc(-c2nnc(NC(=O)Cn3cnc4c(cnn4C)c3=O)s2)cc1 ZINC000011743574 559256662 /nfs/dbraw/zinc/25/66/62/559256662.db2.gz FZLYMHYNNWQBAL-UHFFFAOYSA-N 0 0 409.475 2.411 50 0 HEAARN COc1ccc(-c2nnc(NC(=O)[C@H](C)Sc3nncn3C)s2)c(OC)c1 ZINC000011852408 559262029 /nfs/dbraw/zinc/26/20/29/559262029.db2.gz MCCIBMGYOMXKTM-VIFPVBQESA-N 0 0 406.493 2.470 50 0 HEAARN Cc1ccccc1NS(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C ZINC000011858129 559262637 /nfs/dbraw/zinc/26/26/37/559262637.db2.gz PSGVNNVCBAXIMC-UHFFFAOYSA-N 0 0 408.501 2.479 50 0 HEAARN CCc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858208 559263005 /nfs/dbraw/zinc/26/30/05/559263005.db2.gz IIYOSQQICZBHLI-CYBMUJFWSA-N 0 0 408.501 2.362 50 0 HEAARN O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)Nc1ccc(F)c(F)c1F ZINC000011929997 559268507 /nfs/dbraw/zinc/26/85/07/559268507.db2.gz LFQNTWCEVHMKLH-UHFFFAOYSA-N 0 0 408.380 2.289 50 0 HEAARN COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(C(=O)C1CC1)CC2 ZINC000011964345 559269402 /nfs/dbraw/zinc/26/94/02/559269402.db2.gz DIORMXCOYZMDFM-UHFFFAOYSA-N 0 0 416.499 2.113 50 0 HEAARN CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011998365 559270425 /nfs/dbraw/zinc/27/04/25/559270425.db2.gz FCVKQEHUHRMTFJ-UHFFFAOYSA-N 0 0 408.501 2.277 50 0 HEAARN COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N(C)C)cc1OC ZINC000011999401 559270426 /nfs/dbraw/zinc/27/04/26/559270426.db2.gz ZGFKGEQROXWLGJ-OAHLLOKOSA-N 0 0 408.476 2.014 50 0 HEAARN C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](C(C)(C)C)C2)n1C[C@H]1CCCCO1 ZINC000252479511 559277396 /nfs/dbraw/zinc/27/73/96/559277396.db2.gz BGRGKHFPSGMVHJ-HRCADAONSA-N 0 0 413.588 2.330 50 0 HEAARN CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000252496524 559277696 /nfs/dbraw/zinc/27/76/96/559277696.db2.gz PKMNHAXEJMAOMY-FIXISWKDSA-N 0 0 423.311 2.202 50 0 HEAARN O=C(c1n[nH]c2ccccc21)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000005178227 559289073 /nfs/dbraw/zinc/28/90/73/559289073.db2.gz BGWVNFPLLBBHEU-UHFFFAOYSA-N 0 0 404.879 2.363 50 0 HEAARN CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCCC[C@H]1C)c(=O)n2CC(C)C ZINC000005188396 559290977 /nfs/dbraw/zinc/29/09/77/559290977.db2.gz DAVKLJHPHVPIJU-IAGOWNOFSA-N 0 0 417.554 2.367 50 0 HEAARN O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 ZINC000000866132 559292968 /nfs/dbraw/zinc/29/29/68/559292968.db2.gz MRHOSEGNHGVPHF-UHFFFAOYSA-N 0 0 423.874 2.401 50 0 HEAARN Cc1nnc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1 ZINC000061718625 559293222 /nfs/dbraw/zinc/29/32/22/559293222.db2.gz LDDPRBOPPJAELI-NSHDSACASA-N 0 0 408.915 2.359 50 0 HEAARN C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O ZINC000005218665 560544046 /nfs/dbraw/zinc/54/40/46/560544046.db2.gz SZENFVCQUXDJJZ-LJQANCHMSA-N 0 0 403.341 2.099 50 0 HEAARN Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)NC[C@H]2CCCO2)n1 ZINC000005254851 560552210 /nfs/dbraw/zinc/55/22/10/560552210.db2.gz KWYPTBQTEUHOSY-GOSISDBHSA-N 0 0 407.474 2.008 50 0 HEAARN CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)NCc1ccco1 ZINC000005254991 560552235 /nfs/dbraw/zinc/55/22/35/560552235.db2.gz RBYVRLDKAWIPHR-UHFFFAOYSA-N 0 0 411.414 2.006 50 0 HEAARN O=C(CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCc1cccnc1 ZINC000206238991 560555228 /nfs/dbraw/zinc/55/52/28/560555228.db2.gz SEJWRIHNVJIKGK-LJQANCHMSA-N 0 0 405.458 2.122 50 0 HEAARN COc1ccc(N2C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)Cc3ccccc3)CC2=O)cc1 ZINC000005268595 560558404 /nfs/dbraw/zinc/55/84/04/560558404.db2.gz OJWPPERWXPRPBM-AOIWGVFYSA-N 0 0 423.513 2.300 50 0 HEAARN C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)N[C@@H](C)c1ccccc1 ZINC000005270686 560560832 /nfs/dbraw/zinc/56/08/32/560560832.db2.gz GIZURLKMNRNZAP-YQQAZPJKSA-N 0 0 423.469 2.150 50 0 HEAARN COc1ccc(/C=C/c2nc(-c3ccccc3O)n(S(=O)(=O)N(C)C)n2)cc1 ZINC000005274343 560561290 /nfs/dbraw/zinc/56/12/90/560561290.db2.gz FFRFLJYSDXORMK-JLHYYAGUSA-N 0 0 400.460 2.484 50 0 HEAARN CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 ZINC000005309123 560563813 /nfs/dbraw/zinc/56/38/13/560563813.db2.gz WOMNWABQZNHTKQ-ZDUSSCGKSA-N 0 0 414.940 2.014 50 0 HEAARN O=C(NCc1nc2ccccc2[nH]1)[C@@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1 ZINC000062022870 560567539 /nfs/dbraw/zinc/56/75/39/560567539.db2.gz JQLRKQSGNNRZSM-OAHLLOKOSA-N 0 0 402.462 2.071 50 0 HEAARN Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2cc(O)ccc2O)OCC3)c(=O)n(C)c1=O ZINC000005346838 560570472 /nfs/dbraw/zinc/57/04/72/560570472.db2.gz KYTBGAFWYJMLDT-OAQYLSRUSA-N 0 0 419.437 2.237 50 0 HEAARN CC(C)N(C(=O)COC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O)C(C)C ZINC000005364934 560571961 /nfs/dbraw/zinc/57/19/61/560571961.db2.gz QDCMZCBGZQULES-QVKFZJNVSA-N 0 0 409.527 2.312 50 0 HEAARN COc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000005450021 560588648 /nfs/dbraw/zinc/58/86/48/560588648.db2.gz OYBANIQRMUUAHK-OAQYLSRUSA-N 0 0 412.398 2.082 50 0 HEAARN Cc1cnc(C(=O)OCC(=O)Nc2ccc(I)cc2C)cn1 ZINC000003238814 560590449 /nfs/dbraw/zinc/59/04/49/560590449.db2.gz KDXCJXDUAQRPTN-UHFFFAOYSA-N 0 0 411.199 2.494 50 0 HEAARN COc1ccc(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 ZINC000003557342 560596533 /nfs/dbraw/zinc/59/65/33/560596533.db2.gz MSYHOZPQRXDUSF-LFIBNONCSA-N 0 0 400.500 2.383 50 0 HEAARN C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O ZINC000004787843 560608724 /nfs/dbraw/zinc/60/87/24/560608724.db2.gz SFRAEZLHOBHJDY-XMHCIUCPSA-N 0 0 407.426 2.160 50 0 HEAARN O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1Cl ZINC000005366860 560626090 /nfs/dbraw/zinc/62/60/90/560626090.db2.gz TYVGEKQKRKUZIQ-UHFFFAOYSA-N 0 0 406.847 2.195 50 0 HEAARN CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)C(=O)OC)ccc2C)cc1 ZINC000007985174 560636338 /nfs/dbraw/zinc/63/63/38/560636338.db2.gz VSOUCSWTJIYZIP-AWEZNQCLSA-N 0 0 420.487 2.486 50 0 HEAARN CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)OC ZINC000008345797 560636465 /nfs/dbraw/zinc/63/64/65/560636465.db2.gz MIGSWGMUYBVDTN-YJBOKZPZSA-N 0 0 410.536 2.100 50 0 HEAARN COc1ccccc1N1CCN(C(=O)CCCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1 ZINC000016527365 560636737 /nfs/dbraw/zinc/63/67/37/560636737.db2.gz KEMCGPFFGRRWRJ-QZTJIDSGSA-N 0 0 411.502 2.075 50 0 HEAARN CCCCN(C(=O)Cc1ccccc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000008707456 560637689 /nfs/dbraw/zinc/63/76/89/560637689.db2.gz RHKJFGOWBACJLW-UHFFFAOYSA-N 0 0 402.495 2.303 50 0 HEAARN COc1cc(-c2nc3n(n2)[C@@H](c2cccnc2)C(C(N)=O)=C(C)N3)cc(OC)c1OC ZINC000017243427 560705262 /nfs/dbraw/zinc/70/52/62/560705262.db2.gz ZXCOLGKORMTXAD-KRWDZBQOSA-N 0 0 422.445 2.140 50 0 HEAARN C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N=c1[nH]c2ccccc2[nH]1 ZINC000017304607 560707258 /nfs/dbraw/zinc/70/72/58/560707258.db2.gz VGUTXCKMEPCUAI-JTQLQIEISA-N 0 0 412.393 2.309 50 0 HEAARN CCOC(=O)c1c[nH]nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 ZINC000017306778 560707313 /nfs/dbraw/zinc/70/73/13/560707313.db2.gz IRAZMLFSQJYKHE-UHFFFAOYSA-N 0 0 412.899 2.059 50 0 HEAARN CCOc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cc1 ZINC000017308113 560707816 /nfs/dbraw/zinc/70/78/16/560707816.db2.gz BKNAOVXBTNYRTL-UHFFFAOYSA-N 0 0 417.462 2.427 50 0 HEAARN COc1ccccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3N=CC=C[C@H]23)C1O ZINC000017969608 560732758 /nfs/dbraw/zinc/73/27/58/560732758.db2.gz YTMORUVLRVHJGM-BTHPGYMESA-N 0 0 401.422 2.292 50 0 biogenic HEAARN O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](O)c1ccc(-c2ccco2)cc1 ZINC000585148108 560741718 /nfs/dbraw/zinc/74/17/18/560741718.db2.gz KELYAKVNIDNBPZ-KRWDZBQOSA-N 0 0 408.410 2.141 50 0 HEAARN O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 ZINC000206903718 560749087 /nfs/dbraw/zinc/74/90/87/560749087.db2.gz YMTNAFSYDGGAJE-UHFFFAOYSA-N 0 0 403.368 2.039 50 0 HEAARN COc1cc(-c2cc(C(=O)N3CC(Oc4nccs4)C3)[nH]n2)cc(OC)c1OC ZINC000206921098 560749762 /nfs/dbraw/zinc/74/97/62/560749762.db2.gz LAWRSNKLFFCJFC-UHFFFAOYSA-N 0 0 416.459 2.462 50 0 HEAARN CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1SCC(=O)N1CCOCC1 ZINC000009614944 560759997 /nfs/dbraw/zinc/75/99/97/560759997.db2.gz IYYRFUSXIODLRD-UHFFFAOYSA-N 0 0 417.535 2.047 50 0 HEAARN CC(C)[C@@H](C)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 ZINC000011050884 560771174 /nfs/dbraw/zinc/77/11/74/560771174.db2.gz ZRSRIYBYWSFPFH-OAHLLOKOSA-N 0 0 406.504 2.212 50 0 HEAARN COc1ccc([C@H](O)Cn2cnc(C(=O)N3CCN(c4cccc(C)c4)CC3)n2)cc1 ZINC000583648911 560779091 /nfs/dbraw/zinc/77/90/91/560779091.db2.gz DERLZALPMLPYRU-OAQYLSRUSA-N 0 0 421.501 2.291 50 0 HEAARN COc1ccc(C(=O)NCc2nnc(S[C@H](C)C(=O)NC(C)(C)C)n2C)cc1 ZINC000012380547 560780043 /nfs/dbraw/zinc/78/00/43/560780043.db2.gz FQXSVGVHAGXJER-GFCCVEGCSA-N 0 0 405.524 2.149 50 0 HEAARN CCCc1cc(=O)[nH]c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n1 ZINC000018188213 560781726 /nfs/dbraw/zinc/78/17/26/560781726.db2.gz HZFAOGWYDXRRGE-UHFFFAOYSA-N 0 0 403.504 2.417 50 0 HEAARN CC(=O)c1ccc(N2CCN([C@@H]3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1 ZINC000101338782 560792057 /nfs/dbraw/zinc/79/20/57/560792057.db2.gz DAZBOTPRQPSGCE-JOCHJYFZSA-N 0 0 405.498 2.381 50 0 HEAARN CC(C)CN(C(=O)COC(=O)c1cn(C)c2ccccc12)[C@H]1CCS(=O)(=O)C1 ZINC000005703642 560801981 /nfs/dbraw/zinc/80/19/81/560801981.db2.gz BDTHXQZGOURDBL-HNNXBMFYSA-N 0 0 406.504 2.007 50 0 HEAARN Cc1cccc(CN2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(C)cc32)c1 ZINC000049402740 560804836 /nfs/dbraw/zinc/80/48/36/560804836.db2.gz VFCVKVDOUAWARV-UHFFFAOYSA-N 0 0 413.499 2.270 50 0 HEAARN COc1ccc(CCN2C(=O)C[C@H](Nc3cc(NC(C)=O)ccc3OC)C2=O)cc1 ZINC000102396917 560810463 /nfs/dbraw/zinc/81/04/63/560810463.db2.gz HOHPHKKQVSJADW-IBGZPJMESA-N 0 0 411.458 2.444 50 0 HEAARN O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)Nc1cccc(Br)c1 ZINC000102395567 560810484 /nfs/dbraw/zinc/81/04/84/560810484.db2.gz IYVIROMRWMWTAX-OKILXGFUSA-N 0 0 423.263 2.106 50 0 HEAARN CCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000102762326 560826319 /nfs/dbraw/zinc/82/63/19/560826319.db2.gz ABCOAXCWWSFBHU-IRXDYDNUSA-N 0 0 412.442 2.102 50 0 HEAARN CCOC(=O)C1=C(COC(=O)c2cc(C3CC3)nn2-c2ccccc2)NC(=O)NC1 ZINC000018336221 560855093 /nfs/dbraw/zinc/85/50/93/560855093.db2.gz BSIKSPDIDROIAJ-UHFFFAOYSA-N 0 0 410.430 2.037 50 0 HEAARN COc1ccc(Cl)cc1-n1ccn(CC(=O)NCCc2ccccc2)c(=O)c1=O ZINC000004569965 560861118 /nfs/dbraw/zinc/86/11/18/560861118.db2.gz AFDJJZVHYBZSCO-UHFFFAOYSA-N 0 0 413.861 2.020 50 0 HEAARN COc1cccc2cc(-c3nnc(SCC(=O)N4CCN(C)CC4)n3C)oc21 ZINC000019852387 560876299 /nfs/dbraw/zinc/87/62/99/560876299.db2.gz PNOSEYNEMDRHIN-UHFFFAOYSA-N 0 0 401.492 2.103 50 0 HEAARN Cc1csc(NC(=O)CSc2nnc(CN3CCOCC3)n2CC(C)C)n1 ZINC000019852557 560876376 /nfs/dbraw/zinc/87/63/76/560876376.db2.gz VCSPNVNBNIANPD-UHFFFAOYSA-N 0 0 410.569 2.262 50 0 HEAARN Cc1c(C(=O)OC(C)C)c2cc(NS(C)(=O)=O)c(C)cc2n1S(C)(=O)=O ZINC000004945004 560881838 /nfs/dbraw/zinc/88/18/38/560881838.db2.gz PXZNWERLARJZDX-UHFFFAOYSA-N 0 0 402.494 2.003 50 0 HEAARN CCCn1nc2c(c1C)c(C(F)(F)F)cc(=O)n2S(=O)(=O)c1cn(C)nc1C ZINC000036621586 560882205 /nfs/dbraw/zinc/88/22/05/560882205.db2.gz GVAUNIDQUALWSW-UHFFFAOYSA-N 0 0 417.413 2.214 50 0 HEAARN O=C(Nc1ccccc1F)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F ZINC000012031333 560887287 /nfs/dbraw/zinc/88/72/87/560887287.db2.gz QBJXUTJWVKHUDM-LBPRGKRZSA-N 0 0 415.439 2.178 50 0 HEAARN O=C(NCCC1=CCCCC1)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000012029263 560887355 /nfs/dbraw/zinc/88/73/55/560887355.db2.gz FKAVIMPCBRTXHZ-SFHVURJKSA-N 0 0 411.545 2.268 50 0 HEAARN CC(=O)NCc1ccc(-c2csc(NC(=O)Cn3c(=O)cnc4ccccc43)n2)o1 ZINC000012051649 560887917 /nfs/dbraw/zinc/88/79/17/560887917.db2.gz VFRGBYSDZNXXEK-UHFFFAOYSA-N 0 0 423.454 2.388 50 0 HEAARN Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)Cc2cccs2)c1=O ZINC000012072174 560888522 /nfs/dbraw/zinc/88/85/22/560888522.db2.gz UVSRRHDZBTYIAR-UHFFFAOYSA-N 0 0 407.499 2.370 50 0 HEAARN Cc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)C(=O)c2c[nH]c3ccccc23)n1 ZINC000012123638 560889547 /nfs/dbraw/zinc/88/95/47/560889547.db2.gz ATZAPLINURNNFL-UHFFFAOYSA-N 0 0 402.414 2.444 50 0 HEAARN Cc1nc(-n2nc(C3CC3)cc2NC(=O)[C@@H]2COc3ccccc3O2)[nH]c(=O)c1C ZINC000012127488 560889851 /nfs/dbraw/zinc/88/98/51/560889851.db2.gz WGVLITZSSSGPHT-KRWDZBQOSA-N 0 0 407.430 2.228 50 0 HEAARN O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2cnc3cccnc32)CC1 ZINC000012144600 560890411 /nfs/dbraw/zinc/89/04/11/560890411.db2.gz DQNVROQPOAONEP-UHFFFAOYSA-N 0 0 400.460 2.228 50 0 HEAARN O=C(NC1CCCCC1)c1nnsc1NC(=O)N1CCN(c2ccccn2)CC1 ZINC000025184150 560891340 /nfs/dbraw/zinc/89/13/40/560891340.db2.gz QQNDAMMYNKIFSG-UHFFFAOYSA-N 0 0 415.523 2.350 50 0 HEAARN CCCCOc1ccc(S(=O)(=O)NCc2cc(C)nc(N3CCOCC3)n2)cc1 ZINC000211102861 560895088 /nfs/dbraw/zinc/89/50/88/560895088.db2.gz ZXAABVWUSNHAHX-UHFFFAOYSA-N 0 0 420.535 2.279 50 0 HEAARN COc1ccc(NC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)cc1OC ZINC000012229727 560896119 /nfs/dbraw/zinc/89/61/19/560896119.db2.gz UGZYDLRCMUFWHJ-AWEZNQCLSA-N 0 0 405.476 2.390 50 0 HEAARN O=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1nc(-c2ccccc2)no1 ZINC000045971009 568423096 /nfs/dbraw/zinc/42/30/96/568423096.db2.gz HGEVXRPRJTYLFH-UHFFFAOYSA-N 0 0 403.377 2.274 50 0 HEAARN Cc1nn(CCC(=O)NCc2cccs2)c(C)c1S(=O)(=O)N1CCCCC1 ZINC000045998118 568423273 /nfs/dbraw/zinc/42/32/73/568423273.db2.gz VEBBIGWHWLINSJ-UHFFFAOYSA-N 0 0 410.565 2.443 50 0 HEAARN Cc1nn(CCC(=O)NCc2ccccc2)c(C)c1S(=O)(=O)N1CCCCC1 ZINC000045998131 568423325 /nfs/dbraw/zinc/42/33/25/568423325.db2.gz BDCJBPCRVCXHDL-UHFFFAOYSA-N 0 0 404.536 2.381 50 0 HEAARN Cc1ccc2nc(C)cc(C(=O)NCCS(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2c1 ZINC000048234664 568432561 /nfs/dbraw/zinc/43/25/61/568432561.db2.gz KFBDXTWLEQPJPP-HOTGVXAUSA-N 0 0 405.520 2.020 50 0 HEAARN COc1ccc(OC)c2c1CN(Cc1ccc(S(=O)(=O)N3CCCC3)o1)C[C@@H]2O ZINC000048248739 568433359 /nfs/dbraw/zinc/43/33/59/568433359.db2.gz LASIOTBFQZOQQW-INIZCTEOSA-N 0 0 422.503 2.131 50 0 HEAARN COc1ccc(C(=O)N2CCN(C(=O)[C@@H](C)Sc3nncs3)CC2)cc1OC ZINC000048260826 568433534 /nfs/dbraw/zinc/43/35/34/568433534.db2.gz CPZLWHRFHYYOSZ-GFCCVEGCSA-N 0 0 422.532 2.021 50 0 HEAARN COc1ccccc1-c1nc(NC(=O)c2nc(N3CCOCC3)ncc2Cl)n[nH]1 ZINC000048279585 568435853 /nfs/dbraw/zinc/43/58/53/568435853.db2.gz SACAFUHKNYMYDS-UHFFFAOYSA-N 0 0 415.841 2.013 50 0 HEAARN COC(=O)C[C@@H](NC(=O)Cn1ccc(=O)c2ccccc21)c1ccc(OC)c(OC)c1 ZINC000048299214 568437139 /nfs/dbraw/zinc/43/71/39/568437139.db2.gz HVNWYQSMOVHTAN-QGZVFWFLSA-N 0 0 424.453 2.439 50 0 HEAARN Cc1ccc(OCCN(C)C(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)cc1 ZINC000048314416 568437892 /nfs/dbraw/zinc/43/78/92/568437892.db2.gz JKBNTDYMSIKNGT-QFIPXVFZSA-N 0 0 421.497 2.308 50 0 HEAARN COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C ZINC000048325592 568438683 /nfs/dbraw/zinc/43/86/83/568438683.db2.gz SLFZZYIYSVKAAT-VBKZILBWSA-N 0 0 412.442 2.477 50 0 HEAARN COc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4cccnc4)on3)CC2)cc1OC ZINC000048313099 568438986 /nfs/dbraw/zinc/43/89/86/568438986.db2.gz FAORSYIWJIHZNG-UHFFFAOYSA-N 0 0 422.441 2.352 50 0 HEAARN CCCCNC(=O)[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccsc2C(=O)OC)C1 ZINC000048313139 568439165 /nfs/dbraw/zinc/43/91/65/568439165.db2.gz MXGAZTLHFAMONG-OLZOCXBDSA-N 0 0 402.538 2.240 50 0 HEAARN O=C(NCc1ccnc(-n2cccn2)c1)Nc1cccc(Cn2cccnc2=O)c1 ZINC000048331762 568439906 /nfs/dbraw/zinc/43/99/06/568439906.db2.gz RNQSNDJYTIZSJA-UHFFFAOYSA-N 0 0 401.430 2.194 50 0 HEAARN C[C@@H](NC(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1ccc(S(N)(=O)=O)cc1 ZINC000048355301 568441400 /nfs/dbraw/zinc/44/14/00/568441400.db2.gz ZINAFUKCNXSVAL-SECBINFHSA-N 0 0 416.286 2.457 50 0 HEAARN CNS(=O)(=O)c1cccc(NC(=O)N[C@@H](CN2CCCC2=O)c2ccccc2)c1 ZINC000048368894 568442209 /nfs/dbraw/zinc/44/22/09/568442209.db2.gz GOZUUSPHADMKEH-SFHVURJKSA-N 0 0 416.503 2.080 50 0 HEAARN CCCNC(=O)Cn1cc(C(=O)Nc2ccc(OC)cc2)c(=O)c2ccc(C)nc21 ZINC000049002053 568443864 /nfs/dbraw/zinc/44/38/64/568443864.db2.gz VQJIYPLMJLJEKL-UHFFFAOYSA-N 0 0 408.458 2.492 50 0 HEAARN COCCn1cnc2c(-c3ccccc3)cn(CC(=O)NCc3ccco3)c2c1=O ZINC000048988132 568444080 /nfs/dbraw/zinc/44/40/80/568444080.db2.gz WUFADJYPNQLXPE-UHFFFAOYSA-N 0 0 406.442 2.421 50 0 HEAARN Cc1ccc(Oc2nccn3c(=O)n(CC(=O)NCc4ccc(F)cc4)nc23)cc1 ZINC000049008491 568445203 /nfs/dbraw/zinc/44/52/03/568445203.db2.gz SICWUAXUJAFBJB-UHFFFAOYSA-N 0 0 407.405 2.447 50 0 HEAARN CC(C)Cn1c(=O)c2nscc2n(CC(=O)NCc2ccc(Cl)cc2)c1=O ZINC000049403836 568448373 /nfs/dbraw/zinc/44/83/73/568448373.db2.gz YNHKQYPAJIVZET-UHFFFAOYSA-N 0 0 406.895 2.246 50 0 HEAARN Cc1ccccc1Cn1nc2ccc(S(=O)(=O)N3CCC(C)CC3)cn2c1=O ZINC000049407963 568449288 /nfs/dbraw/zinc/44/92/88/568449288.db2.gz BPKICCRMTQPEMW-UHFFFAOYSA-N 0 0 400.504 2.273 50 0 HEAARN CCc1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCCC3)c2=O)cc1 ZINC000049409001 568449461 /nfs/dbraw/zinc/44/94/61/568449461.db2.gz SKSLZRDSPDICNJ-UHFFFAOYSA-N 0 0 403.504 2.224 50 0 HEAARN COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2c1c(=O)[nH]c(=O)n2CCC(C)C ZINC000049551148 568452081 /nfs/dbraw/zinc/45/20/81/568452081.db2.gz OONUKKZMRXKWFR-GFCCVEGCSA-N 0 0 400.435 2.305 50 0 HEAARN Cc1ccc(NC(=O)C(=O)NC[C@@H]2COC3(CCCCC3)O2)cc1N1CCCC1=O ZINC000049504267 568452170 /nfs/dbraw/zinc/45/21/70/568452170.db2.gz AHMWBBISWKMLNQ-QGZVFWFLSA-N 0 0 415.490 2.252 50 0 HEAARN CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2cc(C)ccc2C)n(C)c1=O ZINC000012231725 568453788 /nfs/dbraw/zinc/45/37/88/568453788.db2.gz MZUVOGCLCUKPJC-UHFFFAOYSA-N 0 0 406.490 2.384 50 0 HEAARN COc1cccc(CCNC(=O)c2nnc3n(c2=O)CCN3c2ccc(C)cc2)c1 ZINC000012233828 568454578 /nfs/dbraw/zinc/45/45/78/568454578.db2.gz XFJMRNPZJJHTRB-UHFFFAOYSA-N 0 0 405.458 2.080 50 0 HEAARN O=C(NCCc1c[nH]c2ccccc12)c1nnc2n(c1=O)CCN2c1ccccc1 ZINC000012233637 568454603 /nfs/dbraw/zinc/45/46/03/568454603.db2.gz UWJLYQKMPDBYBE-UHFFFAOYSA-N 0 0 400.442 2.244 50 0 HEAARN COc1ccc(N2CCn3c2nnc(C(=O)NCCCc2ccccc2)c3=O)cc1 ZINC000012233974 568454702 /nfs/dbraw/zinc/45/47/02/568454702.db2.gz HLVZDRWPBHIJOJ-UHFFFAOYSA-N 0 0 405.458 2.161 50 0 HEAARN O=C(CSc1ncn(-c2ccccc2)n1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000012268365 568457018 /nfs/dbraw/zinc/45/70/18/568457018.db2.gz QTSVFWZIHBIIOU-KRWDZBQOSA-N 0 0 420.560 2.318 50 0 HEAARN Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCOCC2)cc1 ZINC000000654241 568459910 /nfs/dbraw/zinc/45/99/10/568459910.db2.gz RUBWUGYCDCYJNB-UHFFFAOYSA-N 0 0 402.516 2.087 50 0 HEAARN O=C(Cc1coc(-c2ccccc2)n1)N1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000024777394 568462553 /nfs/dbraw/zinc/46/25/53/568462553.db2.gz JEERYHVTMQVFJV-UHFFFAOYSA-N 0 0 415.457 2.209 50 0 HEAARN Cn1c2nnc(SCC(N)=O)n2c2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000000718898 568465927 /nfs/dbraw/zinc/46/59/27/568465927.db2.gz YIUCHZVTABFAAU-UHFFFAOYSA-N 0 0 409.515 2.430 50 0 biogenic HEAARN Cc1ccc(S(=O)(=O)NCCNc2ccc(S(=O)(=O)C(F)F)cc2)cc1 ZINC000051677951 568470262 /nfs/dbraw/zinc/47/02/62/568470262.db2.gz MPKNEWDFCMLHRE-UHFFFAOYSA-N 0 0 404.460 2.382 50 0 HEAARN O=C(C[C@@H]1C(=O)NCCN1Cc1ccoc1)N1CCOc2ccc(Cl)cc2C1 ZINC000014953362 568471639 /nfs/dbraw/zinc/47/16/39/568471639.db2.gz SRGXBWOMSCUAAB-QGZVFWFLSA-N 0 0 403.866 2.045 50 0 HEAARN COc1ccc(CN2CCN(Cn3ncc4ccccc4c3=O)CC2)c(OC)c1OC ZINC000604419645 568493221 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O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN(c2ccc(N3CCOCC3)nn2)C1 ZINC000033261586 568512989 /nfs/dbraw/zinc/51/29/89/568512989.db2.gz BFWLWHHXRMTEJY-QGZVFWFLSA-N 0 0 415.925 2.499 50 0 HEAARN CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)c2cc3ncccn3n2)CC1 ZINC000012373162 568516030 /nfs/dbraw/zinc/51/60/30/568516030.db2.gz YILQALYRCZPDRO-MRXNPFEDSA-N 0 0 400.479 2.474 50 0 HEAARN CC[C@@H](C)NC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1 ZINC000020107509 568588283 /nfs/dbraw/zinc/58/82/83/568588283.db2.gz TUCJDFCHUWNTDV-MRXNPFEDSA-N 0 0 412.625 2.062 50 0 HEAARN O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1ccc(Oc2nccs2)cc1 ZINC000390832006 568592481 /nfs/dbraw/zinc/59/24/81/568592481.db2.gz WOPDBGUUWGEMOF-CQSZACIVSA-N 0 0 407.459 2.382 50 0 HEAARN O=C(c1cc(Br)ccc1-n1ncnn1)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000094993208 568593871 /nfs/dbraw/zinc/59/38/71/568593871.db2.gz OKHWUNWWGOJHHN-YVEFUNNKSA-N 0 0 406.284 2.192 50 0 HEAARN CCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1 ZINC000020241905 568596047 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HEAARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccn3)CC2)cc1C ZINC000021330499 568687521 /nfs/dbraw/zinc/68/75/21/568687521.db2.gz PLWSCZUGJPXITI-UHFFFAOYSA-N 0 0 401.532 2.458 50 0 HEAARN O=C(NCCc1ccccc1)N1C[C@H]2C[C@@H]1[C@@H](NS(=O)(=O)c1cccs1)C2 ZINC000096095764 568688537 /nfs/dbraw/zinc/68/85/37/568688537.db2.gz GWZDRXSCRYHOKY-IXDOHACOSA-N 0 0 405.545 2.442 50 0 HEAARN COc1ccc(CNC(=O)N2C[C@H]3C[C@@H]2[C@@H](NS(=O)(=O)c2cccs2)C3)cc1 ZINC000096095767 568688622 /nfs/dbraw/zinc/68/86/22/568688622.db2.gz AHVUXIIPLOFJIA-HYVNUMGLSA-N 0 0 421.544 2.408 50 0 HEAARN CC(=O)c1cccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)CC2)c1 ZINC000096099553 568690312 /nfs/dbraw/zinc/69/03/12/568690312.db2.gz UMXCLTWUAHCUOY-UHFFFAOYSA-N 0 0 411.501 2.250 50 0 HEAARN O=C(Cn1nnc2ccccc21)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000096099471 568690335 /nfs/dbraw/zinc/69/03/35/568690335.db2.gz RLXMWHZUXLCGJE-UHFFFAOYSA-N 0 0 402.451 2.035 50 0 HEAARN COc1ccc(-c2nn(CCCC(=O)NC[C@H]3CCCO3)c(=O)cc2OC)cc1 ZINC000096100913 568691091 /nfs/dbraw/zinc/69/10/91/568691091.db2.gz XXOYWQYAWRMXBU-QGZVFWFLSA-N 0 0 401.463 2.003 50 0 HEAARN CCn1c(=O)c2c3c(sc2nc1N1CCN(C(=O)COC(C)C)CC1)CCCC3 ZINC000012389285 568691214 /nfs/dbraw/zinc/69/12/14/568691214.db2.gz YNICGKMUBDIAFO-UHFFFAOYSA-N 0 0 418.563 2.430 50 0 HEAARN Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000096137201 568702243 /nfs/dbraw/zinc/70/22/43/568702243.db2.gz QKDBLCBOALPZCZ-XNTDXEJSSA-N 0 0 422.528 2.429 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)N(Cc3ccccc3)C1=O)CC2 ZINC000096221829 568705477 /nfs/dbraw/zinc/70/54/77/568705477.db2.gz HAQKCMYGTGJKPX-SFHVURJKSA-N 0 0 423.469 2.099 50 0 biogenic HEAARN COC(=O)c1ccccc1NC(=O)c1ccc(CN2CC(=O)N3CCC[C@@H]3C2=O)cc1 ZINC000021527007 568709424 /nfs/dbraw/zinc/70/94/24/568709424.db2.gz CUDWBWOGPHOJIQ-LJQANCHMSA-N 0 0 421.453 2.059 50 0 HEAARN COc1ccc(C(=O)NCCc2ccccc2)cc1CN1CC(=O)N2CCC[C@@H]2C1=O ZINC000021527361 568709585 /nfs/dbraw/zinc/70/95/85/568709585.db2.gz RCBNLMTVNZLATF-HXUWFJFHSA-N 0 0 421.497 2.001 50 0 biogenic HEAARN C[C@@H]1CCCN(c2nn3c(ncc(C(=O)NCc4cccc(F)c4)c3=O)s2)C1 ZINC000021537771 568712647 /nfs/dbraw/zinc/71/26/47/568712647.db2.gz KSAWWHZYKUCXFW-GFCCVEGCSA-N 0 0 401.467 2.456 50 0 HEAARN CCO[C@@H](C)c1noc(CN2CCCN([C@@H](C(N)=O)c3ccc(F)cc3)CC2)n1 ZINC000229838886 568715520 /nfs/dbraw/zinc/71/55/20/568715520.db2.gz CCMYASNLCXSHDR-KBXCAEBGSA-N 0 0 405.474 2.041 50 0 HEAARN COCCNC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccc(OC)cc1OC ZINC000096279878 568717632 /nfs/dbraw/zinc/71/76/32/568717632.db2.gz SLZQULOMRICKMS-QZTJIDSGSA-N 0 0 406.523 2.445 50 0 HEAARN CC(C)CC(=O)N1CCC(NC(=O)c2nccnc2NC(=O)c2ccccc2)CC1 ZINC000096280908 568718399 /nfs/dbraw/zinc/71/83/99/568718399.db2.gz KWTJRMKAXIGXCJ-UHFFFAOYSA-N 0 0 409.490 2.496 50 0 HEAARN COc1ccc(CNC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccccc2)cc1 ZINC000007969333 568723610 /nfs/dbraw/zinc/72/36/10/568723610.db2.gz LVMPVAXYYPLPNS-GOSISDBHSA-N 0 0 408.545 2.412 50 0 HEAARN COc1cccc(NC(=O)CN2CCCN(Cc3cccc(F)c3)S2(=O)=O)c1 ZINC000021629456 568724860 /nfs/dbraw/zinc/72/48/60/568724860.db2.gz DZHXYRJTOUNEAR-UHFFFAOYSA-N 0 0 407.467 2.226 50 0 HEAARN Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3ccc(F)cc3)c(=O)n(C)c2n1 ZINC000012445577 568726319 /nfs/dbraw/zinc/72/63/19/568726319.db2.gz RDCXVPJFDHQJDM-UHFFFAOYSA-N 0 0 410.449 2.217 50 0 HEAARN O=C1CSc2ccc(S(=O)(=O)N3CCOCC3)cc2N1Cc1ccc(F)cc1 ZINC000021643476 568727722 /nfs/dbraw/zinc/72/77/22/568727722.db2.gz AAHRCAPBTYEWBQ-UHFFFAOYSA-N 0 0 422.503 2.486 50 0 HEAARN Cn1cc(-c2cc3n(n2)CCC(=O)N3CC(=O)NCc2cccnc2)c2ccccc21 ZINC000021645337 568728136 /nfs/dbraw/zinc/72/81/36/568728136.db2.gz PVORFZNWSOCLMM-UHFFFAOYSA-N 0 0 414.469 2.490 50 0 HEAARN COC(=O)c1ccccc1NC(=O)NCCn1cnc2cc(C(=O)N(C)C)ccc21 ZINC000021653528 568730803 /nfs/dbraw/zinc/73/08/03/568730803.db2.gz TWWNIJSWIPWBPE-UHFFFAOYSA-N 0 0 409.446 2.346 50 0 HEAARN COc1cccc(C(=O)N2CCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)c1 ZINC000096324181 568733441 /nfs/dbraw/zinc/73/34/41/568733441.db2.gz XNWGGTPNDMJEIM-UHFFFAOYSA-N 0 0 408.433 2.343 50 0 HEAARN COc1cccc(CC(=O)N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)c1 ZINC000096324917 568734668 /nfs/dbraw/zinc/73/46/68/568734668.db2.gz MDUQGZKFBMXGJU-UHFFFAOYSA-N 0 0 405.458 2.007 50 0 HEAARN COC(=O)c1ccc(NC(=O)C2CCN(c3nc4nc[nH]c(=O)c4s3)CC2)cc1 ZINC000096331566 568736149 /nfs/dbraw/zinc/73/61/49/568736149.db2.gz BWUWEGXQCPRLGP-UHFFFAOYSA-N 0 0 413.459 2.434 50 0 HEAARN O=C(NC1CCCC1)[C@H]1CCCN(c2nn3c(nc4c(c3=O)CCCC4)s2)C1 ZINC000021663859 568736539 /nfs/dbraw/zinc/73/65/39/568736539.db2.gz NFHIKZIMPXGJFI-ZDUSSCGKSA-N 0 0 401.536 2.305 50 0 HEAARN Cc1nn(-c2ccc(C)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CC2)CC1 ZINC000096357211 568738723 /nfs/dbraw/zinc/73/87/23/568738723.db2.gz MRGJODZPJFNJCW-UHFFFAOYSA-N 0 0 416.547 2.477 50 0 HEAARN O=C(Cn1c2cccnc2n(-c2ccc(F)cc2)c1=O)NCc1ccc2c(c1)OCO2 ZINC000096385797 568742150 /nfs/dbraw/zinc/74/21/50/568742150.db2.gz SYNDSRHCDAJWRZ-UHFFFAOYSA-N 0 0 420.400 2.371 50 0 HEAARN CCn1nccc1C(=O)NCCn1c(=O)n(Cc2ccc(C)cc2)c2cccnc21 ZINC000096386033 568742364 /nfs/dbraw/zinc/74/23/64/568742364.db2.gz GATOMTTVNBEXKQ-UHFFFAOYSA-N 0 0 404.474 2.201 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)N(C)C)c(C)o3)CC2)cc1 ZINC000096397114 568745750 /nfs/dbraw/zinc/74/57/50/568745750.db2.gz OQLKWTNIHUCZJM-UHFFFAOYSA-N 0 0 407.492 2.262 50 0 HEAARN O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2cc(-c3ccncc3)[nH]n2)CC1 ZINC000096398183 568746823 /nfs/dbraw/zinc/74/68/23/568746823.db2.gz LEHVOTVWSPISER-UHFFFAOYSA-N 0 0 405.430 2.261 50 0 HEAARN CCC(=O)NCc1nc2c(n1C)CN(S(=O)(=O)c1c(C)c(C)cc(C)c1C)CC2 ZINC000096398532 568747334 /nfs/dbraw/zinc/74/73/34/568747334.db2.gz NUDKOQIWVZWADK-UHFFFAOYSA-N 0 0 418.563 2.427 50 0 HEAARN COc1cccc(CNC(=O)N2CSC[C@@H]2C(=O)NCc2csc(C)n2)c1 ZINC000021708126 568748200 /nfs/dbraw/zinc/74/82/00/568748200.db2.gz HCYSGRQUGGVLCH-MRXNPFEDSA-N 0 0 406.533 2.361 50 0 HEAARN O=C(C[S@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)NC[C@@H]1CCCO1 ZINC000021715912 568749830 /nfs/dbraw/zinc/74/98/30/568749830.db2.gz CLYKSJHFMZPULP-SLQAJWMNSA-N 0 0 412.515 2.207 50 0 HEAARN COc1ccc(F)cc1CN1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000019079581 568752433 /nfs/dbraw/zinc/75/24/33/568752433.db2.gz ZZXFKFKBSQECFE-UHFFFAOYSA-N 0 0 422.507 2.346 50 0 HEAARN C[C@]1(C(=O)NC2CCCC2)Cn2c(cc3ccccc32)C(=O)N1CCN1CCOCC1 ZINC000021857248 568754960 /nfs/dbraw/zinc/75/49/60/568754960.db2.gz VTMOIIIMYHGUSE-XMMPIXPASA-N 0 0 424.545 2.247 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C ZINC000253614954 568755194 /nfs/dbraw/zinc/75/51/94/568755194.db2.gz MULICLCRGFYQJF-YPOGFDTESA-N 0 0 406.519 2.432 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C ZINC000253614955 568755200 /nfs/dbraw/zinc/75/52/00/568755200.db2.gz MULICLCRGFYQJF-ZFFDEPSXSA-N 0 0 406.519 2.432 50 0 HEAARN COC(=O)c1ncn2c1C(=O)N(Cc1ccccc1)[C@@](C)(C(=O)NC1CCCC1)C2 ZINC000021872711 568756497 /nfs/dbraw/zinc/75/64/97/568756497.db2.gz OTXSDWKAOFTYHF-JOCHJYFZSA-N 0 0 410.474 2.143 50 0 HEAARN CC[C@H](C)NC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCCC1)N(C)C2=O ZINC000021875244 568756726 /nfs/dbraw/zinc/75/67/26/568756726.db2.gz XKKIJCZNWYAXTI-QKKBWIMNSA-N 0 0 403.527 2.095 50 0 HEAARN CCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC)cc2)cn1C ZINC000021882129 568757513 /nfs/dbraw/zinc/75/75/13/568757513.db2.gz HNRFXRRNZDLNCB-UHFFFAOYSA-N 0 0 407.492 2.023 50 0 HEAARN COc1ccc(-c2nn(CCCC(=O)N3CCOCC3)c(=O)c3noc(C)c32)cc1 ZINC000021884062 568758234 /nfs/dbraw/zinc/75/82/34/568758234.db2.gz RQFOFSGICNWQFS-UHFFFAOYSA-N 0 0 412.446 2.008 50 0 HEAARN COc1cccc(CN2CCCN(CC(=O)Nc3cccc(OC)c3)S2(=O)=O)c1 ZINC000021921848 568760795 /nfs/dbraw/zinc/76/07/95/568760795.db2.gz HGCYOTDIKADVNX-UHFFFAOYSA-N 0 0 419.503 2.095 50 0 HEAARN COC(=O)[C@@](O)(c1ccc2c(c1)[C@@](O)(C(F)(F)F)C(=O)N2C(C)C)C(F)(F)F ZINC000096576652 568761445 /nfs/dbraw/zinc/76/14/45/568761445.db2.gz BFSCZLFDPFPOIN-KBPBESRZSA-N 0 0 415.286 2.114 50 0 HEAARN COC(=O)C1C(C)=NC(=S)N[C@H]1c1ccccc1OCC(=O)N1CCCCCC1 ZINC000001058065 568764272 /nfs/dbraw/zinc/76/42/72/568764272.db2.gz PMTLMFMMEPXHOP-IBGZPJMESA-N 0 0 417.531 2.434 50 0 HEAARN CCCNC(=O)C[C@@H](C(N)=O)N(CCC)C(=O)c1csc(-c2ccsc2)n1 ZINC000097000278 568766197 /nfs/dbraw/zinc/76/61/97/568766197.db2.gz IQUPLQUSUSWFAS-AWEZNQCLSA-N 0 0 408.549 2.494 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(N)=O)c3)C2)s1 ZINC000025387541 568766236 /nfs/dbraw/zinc/76/62/36/568766236.db2.gz RRTARFIXLFTRED-AWEZNQCLSA-N 0 0 407.517 2.195 50 0 HEAARN C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000002467646 568772731 /nfs/dbraw/zinc/77/27/31/568772731.db2.gz VVNZWOYEVTXIKB-ZFWWWQNUSA-N 0 0 406.508 2.318 50 0 HEAARN Cc1cc(C)c(C)c(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1C ZINC000025510662 568773762 /nfs/dbraw/zinc/77/37/62/568773762.db2.gz DWMVVSQRRROFSF-SFHVURJKSA-N 0 0 410.605 2.344 50 0 HEAARN COc1ccccc1CN1CC(=O)N(c2cccc(Cl)c2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000055408485 568774338 /nfs/dbraw/zinc/77/43/38/568774338.db2.gz LNHSHTSIYFNRGK-ZWKOTPCHSA-N 0 0 420.918 2.363 50 0 HEAARN O=C(c1cnn2c1CCCC2)N1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 ZINC000225606905 568776185 /nfs/dbraw/zinc/77/61/85/568776185.db2.gz MQVREUNTLMTTIP-UHFFFAOYSA-N 0 0 422.938 2.161 50 0 HEAARN COC(=O)c1ccc(OC)c(S(=O)(=O)N[C@H](c2cccnc2)C2CCOCC2)c1 ZINC000225625408 568776951 /nfs/dbraw/zinc/77/69/51/568776951.db2.gz MXFFYDLTDLTCCH-IBGZPJMESA-N 0 0 420.487 2.323 50 0 HEAARN CC1(C)Cc2cccc(OCC(=O)N[C@@H]3C[C@H]4C(=O)Nc5ccccc5N4C3)c2O1 ZINC000225628036 568777057 /nfs/dbraw/zinc/77/70/57/568777057.db2.gz NHZGWNYPOYQRPD-QAPCUYQASA-N 0 0 407.470 2.495 50 0 HEAARN O=C(NCC1CCN(c2cccnc2)CC1)C(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000225657134 568778309 /nfs/dbraw/zinc/77/83/09/568778309.db2.gz PVDOAWKSQWUGSJ-UHFFFAOYSA-N 0 0 421.501 2.180 50 0 HEAARN Cn1c2cc(S(=O)(=O)N3CC[C@@H](c4ccc5c(c4)OCO5)C3)ccc2oc1=O ZINC000225679035 568778707 /nfs/dbraw/zinc/77/87/07/568778707.db2.gz NTHJWBCQPQBIRK-CYBMUJFWSA-N 0 0 402.428 2.038 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000028209560 568782359 /nfs/dbraw/zinc/78/23/59/568782359.db2.gz WZLDIZIGADNEHY-GOSISDBHSA-N 0 0 415.471 2.272 50 0 HEAARN CCOC(=O)N1CCC[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1 ZINC000028270370 568783797 /nfs/dbraw/zinc/78/37/97/568783797.db2.gz VLXOWBGQJRVIHT-HNNXBMFYSA-N 0 0 409.508 2.278 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nnc(-c3ccccc3)o2)cc1 ZINC000002627129 568789632 /nfs/dbraw/zinc/78/96/32/568789632.db2.gz VNRPQJUDULAMGI-UHFFFAOYSA-N 0 0 401.444 2.409 50 0 HEAARN COC(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3C[C@@H](C)O[C@@H](C)C3)C2=O)cc1 ZINC000215684606 568790243 /nfs/dbraw/zinc/79/02/43/568790243.db2.gz PIHYJHDMCNFQJE-TYNCELHUSA-N 0 0 422.528 2.232 50 0 HEAARN Cc1nn(C)c2c1nc(N1CCN(C(=O)NC3CCCCC3)CC1)n(C(C)C)c2=O ZINC000028556914 568790660 /nfs/dbraw/zinc/79/06/60/568790660.db2.gz LPEMJSJYENWDCS-UHFFFAOYSA-N 0 0 415.542 2.184 50 0 HEAARN O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(F)cc1 ZINC000002643463 568794226 /nfs/dbraw/zinc/79/42/26/568794226.db2.gz 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CCc1cccc2c(/C=C3\NC(=S)N(CC)C3=O)cn(CC(=O)NCCOC)c21 ZINC000003641906 568922090 /nfs/dbraw/zinc/92/20/90/568922090.db2.gz NJROJJRFRFWCRV-BOPFTXTBSA-N 0 0 414.531 2.044 50 0 HEAARN O=C(Cc1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000031387956 568925082 /nfs/dbraw/zinc/92/50/82/568925082.db2.gz NHSPEWURNOTYDQ-UHFFFAOYSA-N 0 0 413.543 2.381 50 0 HEAARN COc1cccc(CNC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1 ZINC000031437095 568926280 /nfs/dbraw/zinc/92/62/80/568926280.db2.gz BKFNYXDUVULELK-GOSISDBHSA-N 0 0 412.486 2.420 50 0 biogenic HEAARN COCCn1c(N)c(N(Cc2nc3ccccc3o2)Cc2ccccc2)c(=O)[nH]c1=O ZINC000031559441 568928018 /nfs/dbraw/zinc/92/80/18/568928018.db2.gz FQOJBYHRFGQJAG-UHFFFAOYSA-N 0 0 421.457 2.113 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)NCc2ccc(OC)c(OC)c2)cc(F)c1F ZINC000083960329 568928177 /nfs/dbraw/zinc/92/81/77/568928177.db2.gz SDKQKBMZVCBEGC-UHFFFAOYSA-N 0 0 401.387 2.247 50 0 HEAARN O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C[C@@H](O)COCc1cccs1 ZINC000012742210 568929835 /nfs/dbraw/zinc/92/98/35/568929835.db2.gz CJSLEJYDVRADIU-OAHLLOKOSA-N 0 0 400.435 2.361 50 0 HEAARN COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c32)c(OC)c1 ZINC000031808805 568931873 /nfs/dbraw/zinc/93/18/73/568931873.db2.gz XVDZQBQEBSOCBL-CYBMUJFWSA-N 0 0 405.418 2.338 50 0 HEAARN COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)NCc1ccccc1 ZINC000004045774 568936286 /nfs/dbraw/zinc/93/62/86/568936286.db2.gz YDFNCVPEBZBHFU-YCRPNKLZSA-N 0 0 410.426 2.180 50 0 biogenic HEAARN O=c1cc(Cc2nnc(SCc3cccnc3)n2-c2ccc(F)cc2)[nH]c(=O)[nH]1 ZINC000004061432 568937207 /nfs/dbraw/zinc/93/72/07/568937207.db2.gz VSLMPRVEQLTNNJ-UHFFFAOYSA-N 0 0 410.434 2.061 50 0 HEAARN Cc1cc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)c[nH]2)ccc1-n1cnnn1 ZINC000084101571 568937737 /nfs/dbraw/zinc/93/77/37/568937737.db2.gz CQARTWIURKHTCM-UHFFFAOYSA-N 0 0 409.475 2.182 50 0 HEAARN COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2N)c1 ZINC000004077044 568938312 /nfs/dbraw/zinc/93/83/12/568938312.db2.gz NGXZPJVJVNXBND-UHFFFAOYSA-N 0 0 408.462 2.054 50 0 aggregator HEAARN CCN1C(=O)[C@H](CC(=O)OCC(=O)c2ccc(Br)cc2)N(CC)C1=O ZINC000001422479 568938458 /nfs/dbraw/zinc/93/84/58/568938458.db2.gz WTTGIARSSVSYDY-ZDUSSCGKSA-N 0 0 411.252 2.238 50 0 HEAARN Cc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NC[C@H](C)O)c3)nn12 ZINC000001431627 568940362 /nfs/dbraw/zinc/94/03/62/568940362.db2.gz ZFHKLAZXIWKKDW-ZDUSSCGKSA-N 0 0 411.487 2.220 50 0 HEAARN Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1C ZINC000012753064 568941797 /nfs/dbraw/zinc/94/17/97/568941797.db2.gz CJXOFXCSSHYWFQ-UHFFFAOYSA-N 0 0 417.531 2.257 50 0 HEAARN CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@@H]1NC(=O)NC1=O)c1ccccc1 ZINC000004128409 568945218 /nfs/dbraw/zinc/94/52/18/568945218.db2.gz YUFWDTYSIGTVDM-HTAPYJJXSA-N 0 0 414.506 2.235 50 0 HEAARN O=C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NCCc1cccc(F)c1 ZINC000084372455 568948056 /nfs/dbraw/zinc/94/80/56/568948056.db2.gz SACBJCQTTZOPBS-UHFFFAOYSA-N 0 0 420.384 2.362 50 0 HEAARN C[C@@H](C(=O)Nc1cc(F)ccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000012766545 568948588 /nfs/dbraw/zinc/94/85/88/568948588.db2.gz VYIPAIWJUBFRMO-HNNXBMFYSA-N 0 0 423.485 2.439 50 0 HEAARN O=C(CN1CCS(=O)(=O)[C@@H]2CCCC[C@@H]21)NCc1ccccc1OC(F)(F)F ZINC000084504818 568949674 /nfs/dbraw/zinc/94/96/74/568949674.db2.gz NDBHHJBXZWLZJD-GOEBONIOSA-N 0 0 420.453 2.243 50 0 HEAARN O=C(COc1ccc(Cl)cc1Cl)NCCNS(=O)(=O)c1ccccc1 ZINC000084558674 568951096 /nfs/dbraw/zinc/95/10/96/568951096.db2.gz KPNRKPFWBQOKBD-UHFFFAOYSA-N 0 0 403.287 2.467 50 0 HEAARN O=C(Nc1cc(Cl)ccc1Cl)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000012774668 568953695 /nfs/dbraw/zinc/95/36/95/568953695.db2.gz RRKROIJHPUWHCR-SNVBAGLBSA-N 0 0 404.275 2.097 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3ccccc3)c2c1 ZINC000012775532 568954305 /nfs/dbraw/zinc/95/43/05/568954305.db2.gz YRJDRHIMJAPSDP-UHFFFAOYSA-N 0 0 413.499 2.489 50 0 HEAARN CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n21 ZINC000004250182 568954502 /nfs/dbraw/zinc/95/45/02/568954502.db2.gz HMMRRBRTXCLOKM-UHFFFAOYSA-N 0 0 403.464 2.118 50 0 HEAARN CCOCCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2cc(C)cc(C)c2)n(C)c1=O ZINC000004250775 568954813 /nfs/dbraw/zinc/95/48/13/568954813.db2.gz WRFNXAPGEAUAEO-UHFFFAOYSA-N 0 0 409.490 2.409 50 0 HEAARN COC(=O)[C@H](C)n1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(C)c(C)c2)n(C)c1=O ZINC000004250785 568955008 /nfs/dbraw/zinc/95/50/08/568955008.db2.gz HHRZLTOVNKERDA-HNNXBMFYSA-N 0 0 423.473 2.106 50 0 HEAARN C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000012780274 568957108 /nfs/dbraw/zinc/95/71/08/568957108.db2.gz WJBCKLUPZOJGPC-HNNXBMFYSA-N 0 0 423.485 2.439 50 0 HEAARN O=C(Nc1nc(-c2cccc(NC(=O)C3=COCCO3)c2)cs1)C1=COCCO1 ZINC000004275457 568958049 /nfs/dbraw/zinc/95/80/49/568958049.db2.gz PREDAVVPTRWADR-UHFFFAOYSA-N 0 0 415.427 2.464 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 ZINC000004285232 568959250 /nfs/dbraw/zinc/95/92/50/568959250.db2.gz LVGJEQMFLYIZDR-QFIPXVFZSA-N 0 0 406.442 2.367 50 0 HEAARN C[C@@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)N1[C@H](C)CCC[C@@H]1C ZINC000012786704 568960421 /nfs/dbraw/zinc/96/04/21/568960421.db2.gz DRBAUQFPKVEDHV-HZSPNIEDSA-N 0 0 402.538 2.138 50 0 HEAARN COc1ccc(OC[C@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 ZINC000012787047 568960426 /nfs/dbraw/zinc/96/04/26/568960426.db2.gz QMOXGUDSQWCZTA-MRXNPFEDSA-N 0 0 410.405 2.170 50 0 HEAARN CC1=NN(Cc2c(Cl)cccc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 ZINC000004316627 568962340 /nfs/dbraw/zinc/96/23/40/568962340.db2.gz LCFSUZJRNBFCLB-UHFFFAOYSA-N 0 0 407.261 2.137 50 0 HEAARN COCCNc1nc2cc(C(=O)N[C@@H]3COc4c(cccc4OC)C3)ccc2n1C ZINC000670463620 568962429 /nfs/dbraw/zinc/96/24/29/568962429.db2.gz OXUOHYBFPIUHQB-INIZCTEOSA-N 0 0 410.474 2.374 50 0 HEAARN CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NN2CCOCC2)c1 ZINC000007985447 568964404 /nfs/dbraw/zinc/96/44/04/568964404.db2.gz YOJLQPICISHJLF-UHFFFAOYSA-N 0 0 409.895 2.142 50 0 HEAARN CCOc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1 ZINC000015677835 568966120 /nfs/dbraw/zinc/96/61/20/568966120.db2.gz XCXVQFMOIMIHBQ-SFHVURJKSA-N 0 0 409.552 2.144 50 0 HEAARN Cc1ccc(N2CCN(C(=O)C=C3Nc4ccccc4S(=O)(=O)N3)CC2)c(C)c1 ZINC000015678490 568966506 /nfs/dbraw/zinc/96/65/06/568966506.db2.gz UKUSJJPCYKZSLI-UHFFFAOYSA-N 0 0 412.515 2.364 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2ccccc2C)CC1 ZINC000008020896 568968871 /nfs/dbraw/zinc/96/88/71/568968871.db2.gz FSRDXHJASNEEKY-UHFFFAOYSA-N 0 0 409.533 2.225 50 0 HEAARN CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC)cc1 ZINC000008056990 568970814 /nfs/dbraw/zinc/97/08/14/568970814.db2.gz PCAGRVLXXBUTBA-KSSFIOAISA-N 0 0 403.504 2.378 50 0 HEAARN Cc1cccc(NC(=O)CNC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)c1C ZINC000008121149 568974610 /nfs/dbraw/zinc/97/46/10/568974610.db2.gz XGRRJOUCYMIMPP-UHFFFAOYSA-N 0 0 400.454 2.068 50 0 HEAARN CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(F)c1 ZINC000008130494 568975065 /nfs/dbraw/zinc/97/50/65/568975065.db2.gz WVZUCFCYXKWMHI-NRFANRHFSA-N 0 0 411.389 2.197 50 0 HEAARN C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(-c3nnco3)cc2)C1=O ZINC000008131343 568975431 /nfs/dbraw/zinc/97/54/31/568975431.db2.gz LXSKSLBVWUNQBP-OAQYLSRUSA-N 0 0 405.414 2.325 50 0 HEAARN CCOc1ccc(NC(=O)Cc2c(C)n[nH]c2C)cc1S(=O)(=O)N1CCCC1 ZINC000008132420 568975945 /nfs/dbraw/zinc/97/59/45/568975945.db2.gz BHSBNVGZHOYZLR-UHFFFAOYSA-N 0 0 406.508 2.391 50 0 HEAARN CCOC(=O)c1sc(NC(=O)CSc2[nH]c(=O)nc3c2CCCC3)nc1C ZINC000004316956 568978520 /nfs/dbraw/zinc/97/85/20/568978520.db2.gz FWWMXIDRACVWBG-UHFFFAOYSA-N 0 0 408.505 2.321 50 0 HEAARN Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000015727566 568978685 /nfs/dbraw/zinc/97/86/85/568978685.db2.gz TYJUIFRBHHVGBY-UHFFFAOYSA-N 0 0 415.475 2.421 50 0 HEAARN COC(=O)c1sc(NC(=O)Cn2c3ccccc3oc2=O)c(C(=O)OC)c1C ZINC000008183974 568980173 /nfs/dbraw/zinc/98/01/73/568980173.db2.gz QVWHUJMIAFVDSM-UHFFFAOYSA-N 0 0 404.400 2.176 50 0 HEAARN COCCc1nn2c(nc(COC(=O)COc3ccc(Cl)cc3)cc2=O)s1 ZINC000015734297 568983647 /nfs/dbraw/zinc/98/36/47/568983647.db2.gz QMAUDTBVVFOWHY-UHFFFAOYSA-N 0 0 409.851 2.116 50 0 HEAARN NS(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c1 ZINC000006050445 568984533 /nfs/dbraw/zinc/98/45/33/568984533.db2.gz LZQUFHDMRDCHOC-UHFFFAOYSA-N 0 0 420.462 2.467 50 0 HEAARN CNS(=O)(=O)c1ccc(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)cc1 ZINC000012810896 568985194 /nfs/dbraw/zinc/98/51/94/568985194.db2.gz OFZMBQHQEJQXCG-UHFFFAOYSA-N 0 0 416.503 2.021 50 0 HEAARN C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(C)Cc1cnn(Cc3ccccc3)c1)C2=O ZINC000008265623 568985803 /nfs/dbraw/zinc/98/58/03/568985803.db2.gz GQCXVEVGWZUIBN-GAJHUEQPSA-N 0 0 423.517 2.391 50 0 HEAARN O=C(Cc1cccc2ccccc21)NCC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000008266896 568985983 /nfs/dbraw/zinc/98/59/83/568985983.db2.gz AWZFWPYIJOMKAN-UHFFFAOYSA-N 0 0 405.454 2.076 50 0 HEAARN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)c1cccc(C)c1 ZINC000008277177 568986975 /nfs/dbraw/zinc/98/69/75/568986975.db2.gz LLMCYWHLCZSFKF-QRWLVFNGSA-N 0 0 407.470 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CCOCCCNC(=O)NC(=O)CSc1ncnc2c1cnn2-c1ccccc1 ZINC000006580898 569067512 /nfs/dbraw/zinc/06/75/12/569067512.db2.gz IJRSWYISNLJVFB-UHFFFAOYSA-N 0 0 414.491 2.160 50 0 HEAARN O=C(CSc1nc2ccccc2o1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000006589679 569068301 /nfs/dbraw/zinc/06/83/01/569068301.db2.gz PCQWHRMTJYWILA-KGLIPLIRSA-N 0 0 410.517 2.115 50 0 HEAARN CCOC(=O)C1=C(CSc2nnc(-c3ccc(OC)cc3)o2)NC(=O)N[C@@H]1C ZINC000006589761 569068330 /nfs/dbraw/zinc/06/83/30/569068330.db2.gz ZDVDQMAKOFVWSL-SNVBAGLBSA-N 0 0 404.448 2.356 50 0 HEAARN CC[NH+]1CCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000064580590 569068517 /nfs/dbraw/zinc/06/85/17/569068517.db2.gz SZRAWCULZDUJFB-UHFFFAOYSA-N 0 0 407.467 2.467 50 0 HEAARN COc1ccc(-n2ccn3c(SCC(=O)NCc4ccccc4)nnc3c2=O)cc1 ZINC000064593116 569069469 /nfs/dbraw/zinc/06/94/69/569069469.db2.gz FMHXWWMUXJPCOH-UHFFFAOYSA-N 0 0 421.482 2.297 50 0 HEAARN COc1cc(OC)c(N[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl ZINC000006601210 569069796 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COc1ccc(-c2csc3c2[nH]c(N2CCC[C@H](C(N)=O)C2)nc3=O)cc1OC ZINC000064611721 569074458 /nfs/dbraw/zinc/07/44/58/569074458.db2.gz FWXRIMGTMIRWCE-LBPRGKRZSA-N 0 0 414.487 2.371 50 0 HEAARN CCCS(=O)(=O)N1CCC(c2ccn3ncc(C(=O)N4CCCC4)c3c2)CC1 ZINC000064612094 569074468 /nfs/dbraw/zinc/07/44/68/569074468.db2.gz SQNJTXKOWNQWBR-UHFFFAOYSA-N 0 0 404.536 2.490 50 0 HEAARN CCOC(=O)c1[nH]c(C)c(C(=O)CN(CCN2CCOCC2)C(=O)CC(C)C)c1C ZINC000036000941 569075005 /nfs/dbraw/zinc/07/50/05/569075005.db2.gz PVOMJVNNVRJXIC-UHFFFAOYSA-N 0 0 421.538 2.198 50 0 HEAARN Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(=O)n(C)n3)c2)c1 ZINC000006623505 569075140 /nfs/dbraw/zinc/07/51/40/569075140.db2.gz HXNZJVSMIGWQRG-UHFFFAOYSA-N 0 0 412.471 2.450 50 0 HEAARN CCNC(=O)N(CC)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC ZINC000036031498 569081157 /nfs/dbraw/zinc/08/11/57/569081157.db2.gz DPFBXPAQQTXXDO-UHFFFAOYSA-N 0 0 408.524 2.055 50 0 HEAARN CCCn1c2nc(CSc3nc4ccccc4o3)n(CCOC)c2c(=O)[nH]c1=O ZINC000006657514 569082997 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ZHAHSWYKMPSPGS-PMACEKPBSA-N 0 0 400.523 2.168 50 0 HEAARN C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000195530433 569311975 /nfs/dbraw/zinc/31/19/75/569311975.db2.gz SSHTUNBPVFPNPK-KZTGVZKYSA-N 0 0 416.927 2.474 50 0 HEAARN CCOC(=O)[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1 ZINC000195529593 569311976 /nfs/dbraw/zinc/31/19/76/569311976.db2.gz FCJRLWIEYAIVAC-CHWSQXEVSA-N 0 0 416.927 2.442 50 0 HEAARN CCOC(=O)C1=C(CSc2nnc(Cc3cccs3)n2C2CC2)NC(=O)NC1 ZINC000007844307 569314200 /nfs/dbraw/zinc/31/42/00/569314200.db2.gz KRXKADJHZAFBMH-UHFFFAOYSA-N 0 0 419.532 2.487 50 0 HEAARN CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC[C@@H]2CCCO2)cc1Cl ZINC000007881273 569315130 /nfs/dbraw/zinc/31/51/30/569315130.db2.gz TUOHDEPWYLVCTG-ZDUSSCGKSA-N 0 0 404.916 2.045 50 0 HEAARN COc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)CC(=O)NC2CC2)cc1 ZINC000007926250 569327345 /nfs/dbraw/zinc/32/73/45/569327345.db2.gz PMFJPVNKBZYUBP-UHFFFAOYSA-N 0 0 410.474 2.096 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C ZINC000016890091 569357185 /nfs/dbraw/zinc/35/71/85/569357185.db2.gz MULICLCRGFYQJF-HLKJZUMTSA-N 0 0 406.519 2.432 50 0 HEAARN COc1cc([C@@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)ccc1O ZINC000253404350 569365797 /nfs/dbraw/zinc/36/57/97/569365797.db2.gz HULYJUJNTOBRDH-OAHLLOKOSA-N 0 0 402.447 2.053 50 0 biogenic HEAARN CC[C@@H](C)NC(=O)[C@H](C)NC(=O)Cc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000253427051 569368295 /nfs/dbraw/zinc/36/82/95/569368295.db2.gz VKJYBAMIZCAVCD-OLZOCXBDSA-N 0 0 423.560 2.176 50 0 HEAARN CN1CC[C@H](C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)OC(C)(C)C)CC3)CC1=O ZINC000253427110 569368306 /nfs/dbraw/zinc/36/83/06/569368306.db2.gz GFQWTALMZDLJEL-RYUDHWBXSA-N 0 0 408.524 2.332 50 0 HEAARN CN1CC[C@@H](C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)OC(C)(C)C)CC3)CC1=O ZINC000253427104 569368334 /nfs/dbraw/zinc/36/83/34/569368334.db2.gz GFQWTALMZDLJEL-NEPJUHHUSA-N 0 0 408.524 2.332 50 0 HEAARN O=C1O[C@@H](CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC12CCC2 ZINC000253429661 569368637 /nfs/dbraw/zinc/36/86/37/569368637.db2.gz HWHZVYNRWMIGPA-GFCCVEGCSA-N 0 0 404.941 2.194 50 0 HEAARN Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@](O)(c3ccoc3)c3cccs3)cc21 ZINC000253472264 569381277 /nfs/dbraw/zinc/38/12/77/569381277.db2.gz KYINBKOPNRSPGM-GOSISDBHSA-N 0 0 420.468 2.000 50 0 HEAARN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@@H]3C(C)=O)cc1 ZINC000253487782 569381724 /nfs/dbraw/zinc/38/17/24/569381724.db2.gz QDCIHBJRANKPES-MHTWAQMVSA-N 0 0 417.421 2.080 50 0 HEAARN COc1ccc(Cc2[nH][nH]c(=O)c2[C@@H](CC(N)=O)c2ccc(OC)cc2OC)cc1 ZINC000253412856 569389025 /nfs/dbraw/zinc/38/90/25/569389025.db2.gz SGSWJUMNRBBJTI-KRWDZBQOSA-N 0 0 411.458 2.327 50 0 HEAARN CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000253411955 569389035 /nfs/dbraw/zinc/38/90/35/569389035.db2.gz PKMNHAXEJMAOMY-UEKVPHQBSA-N 0 0 423.311 2.202 50 0 HEAARN COc1cc([C@@H]2NC(=O)N[C@@](O)(c3ccccc3)[C@@H]2C(=O)C(F)(F)F)ccc1O ZINC000027753862 569393035 /nfs/dbraw/zinc/39/30/35/569393035.db2.gz YPOSNIYVMPLNED-RLFYNMQTSA-N 0 0 410.348 2.348 50 0 HEAARN O=C(NCc1cn2ccccc2n1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000007944870 569402826 /nfs/dbraw/zinc/40/28/26/569402826.db2.gz NBQCNLVZNMQDFH-UHFFFAOYSA-N 0 0 410.455 2.336 50 0 HEAARN COCCCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000012824191 569404024 /nfs/dbraw/zinc/40/40/24/569404024.db2.gz LDLLKSIAMHKDNW-UHFFFAOYSA-N 0 0 408.442 2.259 50 0 HEAARN CC(C)c1ccc(OCc2nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)n2N)cc1 ZINC000012870068 569404273 /nfs/dbraw/zinc/40/42/73/569404273.db2.gz GSHASECZQPDVHA-OAHLLOKOSA-N 0 0 406.512 2.006 50 0 HEAARN CC(=O)N[C@@H]1[C@@H](O)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1Oc1ccc(Cl)cc1Cl ZINC000012902448 569404783 /nfs/dbraw/zinc/40/47/83/569404783.db2.gz HMPPVFBSLHSKFR-OXGONZEZSA-N 0 0 406.262 2.114 50 0 biogenic HEAARN COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(NC(C)=O)c2)cc1 ZINC000013040640 569407939 /nfs/dbraw/zinc/40/79/39/569407939.db2.gz CEHDVNJGSZTPDT-ZDUSSCGKSA-N 0 0 405.476 2.211 50 0 HEAARN O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000013071094 569408564 /nfs/dbraw/zinc/40/85/64/569408564.db2.gz UJIIHFBIBPKADP-KBPBESRZSA-N 0 0 414.430 2.187 50 0 HEAARN CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000013375861 569413082 /nfs/dbraw/zinc/41/30/82/569413082.db2.gz QARCMHIQMZUQHG-QXGSTGNESA-N 0 0 415.577 2.003 50 0 HEAARN Cc1ccc(NS(=O)(=O)CCOCCN2C(=O)c3ccccc3C2=O)cc1F ZINC000328595816 569415993 /nfs/dbraw/zinc/41/59/93/569415993.db2.gz FNNMXMOBEXNCAA-UHFFFAOYSA-N 0 0 406.435 2.189 50 0 HEAARN CN1CCN(C(C)(C)C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1 ZINC000078964328 569422232 /nfs/dbraw/zinc/42/22/32/569422232.db2.gz BQICYDUFCULYFH-UHFFFAOYSA-N 0 0 422.595 2.216 50 0 HEAARN COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC[S@](C)=O)CC2)cc1 ZINC000078969599 569422359 /nfs/dbraw/zinc/42/23/59/569422359.db2.gz VXMPWHKUMHIOSR-KCWXNJEJSA-N 0 0 415.559 2.371 50 0 HEAARN C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CCC[C@@H]([C@@]2(C)NC(=O)NC2=O)C1 ZINC000079016175 569423911 /nfs/dbraw/zinc/42/39/11/569423911.db2.gz VOSGNMKOIJJYAF-VNBZBWLYSA-N 0 0 413.396 2.309 50 0 HEAARN C[C@]12CCC(=O)N1[C@H](C(=O)Nc1cc(C(F)(F)F)cc3c1OCC(=O)N3)CS2 ZINC000079015581 569423930 /nfs/dbraw/zinc/42/39/30/569423930.db2.gz JCBVYEJHBYJZOM-ZBEGNZNMSA-N 0 0 415.393 2.429 50 0 HEAARN C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)C1=O ZINC000019797400 569430346 /nfs/dbraw/zinc/43/03/46/569430346.db2.gz SSRNMQVXRNVXQT-AWEZNQCLSA-N 0 0 411.483 2.453 50 0 HEAARN Cc1cc(C)nc(N2CCC(C(=O)N3CCN(CCc4ccncc4)CC3)CC2)n1 ZINC000079485248 569432152 /nfs/dbraw/zinc/43/21/52/569432152.db2.gz MWXFMUVXXBYRJY-UHFFFAOYSA-N 0 0 408.550 2.092 50 0 HEAARN COCCn1cc(C(=O)N2CCN(CCc3ccccn3)CC2)c2ccccc2c1=O ZINC000079492074 569432526 /nfs/dbraw/zinc/43/25/26/569432526.db2.gz NLDVICQYKGXNEZ-UHFFFAOYSA-N 0 0 420.513 2.043 50 0 HEAARN Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)NCc1cccs1 ZINC000028721697 571037661 /nfs/dbraw/zinc/03/76/61/571037661.db2.gz QDMLEMKOACKFAQ-OAQYLSRUSA-N 0 0 423.542 2.340 50 0 HEAARN O=C1CCCN1c1ccc(Cn2cccc(S(=O)(=O)N3CCCCC3)c2=O)cc1 ZINC000067245809 571054334 /nfs/dbraw/zinc/05/43/34/571054334.db2.gz SNLQNNCAXCMBSC-UHFFFAOYSA-N 0 0 415.515 2.198 50 0 HEAARN CCOc1ccc(-n2ccn(CC(=O)Nc3cccc(C(C)=O)c3)c(=O)c2=O)cc1 ZINC000067256066 571055861 /nfs/dbraw/zinc/05/58/61/571055861.db2.gz GJRDIRMDRRDDNA-UHFFFAOYSA-N 0 0 407.426 2.239 50 0 HEAARN CCOc1ccc(-n2ccn(CC(=O)Nc3cc(C)ccc3OC)c(=O)c2=O)cc1 ZINC000067256128 571056117 /nfs/dbraw/zinc/05/61/17/571056117.db2.gz QCAMLAYDIADQFQ-UHFFFAOYSA-N 0 0 409.442 2.354 50 0 HEAARN COc1ccccc1-n1ccn(CC(=O)Nc2cc(F)ccc2Cl)c(=O)c1=O ZINC000067256488 571056121 /nfs/dbraw/zinc/05/61/21/571056121.db2.gz FHPQGHAXEFXJDG-UHFFFAOYSA-N 0 0 403.797 2.439 50 0 HEAARN CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(C)CC4)ccn3n2)cc1 ZINC000067262335 571061703 /nfs/dbraw/zinc/06/17/03/571061703.db2.gz ZYXGFIRGMMEQRQ-UHFFFAOYSA-N 0 0 407.518 2.451 50 0 HEAARN COc1ccccc1-n1c(=O)nc2nc(NCc3ccc4c(c3)OCO4)[nH]cc-2c1=O ZINC000067263804 571062225 /nfs/dbraw/zinc/06/22/25/571062225.db2.gz HCNWGHRKNBETTG-UHFFFAOYSA-N 0 0 419.397 2.231 50 0 HEAARN O=C(CCN1C(=O)S/C(=C\c2ccco2)C1=O)N[C@@H](CO)Cc1ccccc1 ZINC000008517572 571067679 /nfs/dbraw/zinc/06/76/79/571067679.db2.gz REJFSCVELCYEAF-UHVIJJLKSA-N 0 0 400.456 2.426 50 0 HEAARN CCOc1ccccc1-n1ccn(CC(=O)N[C@@H](C)c2cccc(OC)c2)c(=O)c1=O ZINC000067319637 571076532 /nfs/dbraw/zinc/07/65/32/571076532.db2.gz LANXTDKAAHEXGP-INIZCTEOSA-N 0 0 423.469 2.284 50 0 HEAARN CCOc1ccccc1-n1ccn(CC(=O)NCc2ccc(CC)cc2)c(=O)c1=O ZINC000067319817 571076932 /nfs/dbraw/zinc/07/69/32/571076932.db2.gz JWYWXDKXFWDYAA-UHFFFAOYSA-N 0 0 407.470 2.277 50 0 HEAARN Cc1ccc(S(=O)(=O)NCCCNC(=O)[C@@H]2CCOc3ccccc3C2)cc1 ZINC000670472340 571082782 /nfs/dbraw/zinc/08/27/82/571082782.db2.gz WYQZKKCWAQXKFA-GOSISDBHSA-N 0 0 402.516 2.421 50 0 HEAARN Cc1ccc(-n2c(=O)c3c(cnn3C)n(CC(=O)Nc3ccccc3C)c2=O)cc1 ZINC000008592175 571086263 /nfs/dbraw/zinc/08/62/63/571086263.db2.gz PGRHGEAPPYULDF-UHFFFAOYSA-N 0 0 403.442 2.141 50 0 HEAARN CC(C)OCCCNC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 ZINC000038858707 571088759 /nfs/dbraw/zinc/08/87/59/571088759.db2.gz LVIUYYFOEIGJBD-MRXNPFEDSA-N 0 0 404.916 2.188 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1 ZINC000008602078 571090616 /nfs/dbraw/zinc/09/06/16/571090616.db2.gz LIJJTXMZZPFRDB-UHFFFAOYSA-N 0 0 419.441 2.401 50 0 HEAARN COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)cc1Cl ZINC000008608380 571093398 /nfs/dbraw/zinc/09/33/98/571093398.db2.gz JEEMFZDXHKHDCL-GFCCVEGCSA-N 0 0 412.899 2.122 50 0 HEAARN CCOC(=O)c1noc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12 ZINC000008611014 571094461 /nfs/dbraw/zinc/09/44/61/571094461.db2.gz JEZQOUGTNXIOAZ-UHFFFAOYSA-N 0 0 410.308 2.219 50 0 HEAARN CCOC(=O)c1noc2nc(C)n(CC(=O)Nc3ccc(OC)c(Cl)c3)c(=O)c12 ZINC000008611029 571094753 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/nfs/dbraw/zinc/84/21/40/523842140.db2.gz ZWHJUKUXPYTBKI-UHFFFAOYSA-N 0 0 418.515 2.493 50 0 HEAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc(SC)ncc1Br ZINC000041097763 523910851 /nfs/dbraw/zinc/91/08/51/523910851.db2.gz ZJIQJKAKUSNMOF-LBPRGKRZSA-N 0 0 410.293 2.475 50 0 HEAARN COc1ccc(CNC(=O)Cc2nc(-c3cncc(Br)c3)n[nH]2)cc1 ZINC000032605335 524055238 /nfs/dbraw/zinc/05/52/38/524055238.db2.gz DRBMXSZYSHOTJC-UHFFFAOYSA-N 0 0 402.252 2.497 50 0 HEAARN CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)C1 ZINC000032944119 524082087 /nfs/dbraw/zinc/08/20/87/524082087.db2.gz UZJCHSVWLNCMRW-BOLDSZDNSA-N 0 0 407.467 2.439 50 0 HEAARN Cc1cccc(-n2ncc3c2NC(=O)C[C@@]32c3ccccc3N(CC(N)=O)C2=O)c1 ZINC000032094028 524149347 /nfs/dbraw/zinc/14/93/47/524149347.db2.gz ZUXXLWYWOFOUGP-JOCHJYFZSA-N 0 0 401.426 2.290 50 0 HEAARN COc1cccc2cc(-c3ccc(OCC(=O)N4CCC[C@H]4C(N)=O)cc3)c(=O)oc21 ZINC000032124010 524255183 /nfs/dbraw/zinc/25/51/83/524255183.db2.gz ZHGJVAFMORPMSD-SFHVURJKSA-N 0 0 422.437 2.324 50 0 biogenic HEAARN COc1ccc(N2C[C@H](C(=O)NCCC(=O)N3CCc4ccccc4C3)CC2=O)cc1 ZINC000032073838 524446202 /nfs/dbraw/zinc/44/62/02/524446202.db2.gz AYUBRVYBZHEWMS-LJQANCHMSA-N 0 0 421.497 2.139 50 0 HEAARN COc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1OC ZINC000022805385 524494498 /nfs/dbraw/zinc/49/44/98/524494498.db2.gz KWVOMFWUMWZLHL-UHFFFAOYSA-N 0 0 411.502 2.395 50 0 HEAARN COc1ccccc1OCC(=O)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C ZINC000032859822 524657270 /nfs/dbraw/zinc/65/72/70/524657270.db2.gz RDPBJSRIEMXGDI-HNNXBMFYSA-N 0 0 411.458 2.296 50 0 HEAARN C[C@H](NC(=O)COc1ccccc1)C(=O)N1CCC[C@H]1c1nnc2n1CCCCC2 ZINC000032970554 524971708 /nfs/dbraw/zinc/97/17/08/524971708.db2.gz MNYYPXAMMSFIFW-WMZOPIPTSA-N 0 0 411.506 2.252 50 0 HEAARN C[C@H]1Cc2cc(C(=O)N(C)C[C@H]3COc4ccccc4O3)ccc2N1S(C)(=O)=O ZINC000032739245 524980125 /nfs/dbraw/zinc/98/01/25/524980125.db2.gz CYBQHGVVFKPGRD-YOEHRIQHSA-N 0 0 416.499 2.309 50 0 HEAARN CS(=O)(=O)N1CCc2nc(NC(=O)c3ccccc3Br)sc2C1 ZINC000077196525 525184634 /nfs/dbraw/zinc/18/46/34/525184634.db2.gz QAHJJPBNSIKHIA-UHFFFAOYSA-N 0 0 416.322 2.476 50 0 HEAARN CS(=O)(=O)c1cccc(NC(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)c1 ZINC000044363769 525269517 /nfs/dbraw/zinc/26/95/17/525269517.db2.gz GCYQARPGEYHUPS-UHFFFAOYSA-N 0 0 403.435 2.346 50 0 HEAARN Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1C ZINC000032911085 525564282 /nfs/dbraw/zinc/56/42/82/525564282.db2.gz IFPABEZEEPNRMU-QGPMSJSTSA-N 0 0 410.536 2.208 50 0 HEAARN Cc1c(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cnn1-c1cccc(Cl)c1 ZINC000032241133 525582140 /nfs/dbraw/zinc/58/21/40/525582140.db2.gz UZVXNQXLOAFLDK-UHFFFAOYSA-N 0 0 415.925 2.214 50 0 HEAARN Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)[nH]c2c1C(=O)CCC2 ZINC000032674948 525583264 /nfs/dbraw/zinc/58/32/64/525583264.db2.gz YYAVXAUDLDPVBS-UHFFFAOYSA-N 0 0 419.478 2.128 50 0 HEAARN CSCC[C@](C)(O)CNC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)C(C)C)CCC2 ZINC000077099810 525599225 /nfs/dbraw/zinc/59/92/25/525599225.db2.gz YMIZWKNOXPTZFA-NRFANRHFSA-N 0 0 421.563 2.181 50 0 HEAARN COc1ccc2nc(C)c(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)cc2c1 ZINC000032273716 525661276 /nfs/dbraw/zinc/66/12/76/525661276.db2.gz RWDFQDZTMSDRCQ-UHFFFAOYSA-N 0 0 410.518 2.322 50 0 HEAARN C[C@@H](OC(=O)[C@@H]1COc2ccccc2C1)C(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000032823865 525891019 /nfs/dbraw/zinc/89/10/19/525891019.db2.gz OJXIYBZDUDCFAO-CJNGLKHVSA-N 0 0 403.456 2.424 50 0 HEAARN Cc1ccc([C@H](CN2CCOCC2)NC(=O)C2CCN(C(=O)NC3CC3)CC2)cc1 ZINC000032913670 525953423 /nfs/dbraw/zinc/95/34/23/525953423.db2.gz VOLFTDZZFGATCN-NRFANRHFSA-N 0 0 414.550 2.069 50 0 HEAARN C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCC(C(=O)N2CCOCC2)CC1 ZINC000032738486 526144089 /nfs/dbraw/zinc/14/40/89/526144089.db2.gz TYCFOBUPEJXVAG-CQSZACIVSA-N 0 0 411.449 2.186 50 0 HEAARN COc1cccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)ccc3=O)CC2)c1 ZINC000044892846 526148535 /nfs/dbraw/zinc/14/85/35/526148535.db2.gz BCXKXIMTJJKTAL-UHFFFAOYSA-N 0 0 422.460 2.407 50 0 HEAARN Cc1cc(=O)oc2cc(OCC(=O)N3CCN(CCc4ccncc4)CC3)ccc12 ZINC000020592216 526149195 /nfs/dbraw/zinc/14/91/95/526149195.db2.gz AQJSYBUPJFSDGU-UHFFFAOYSA-N 0 0 407.470 2.262 50 0 biogenic HEAARN COc1cccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC(N)=O)c1 ZINC000032741915 526180602 /nfs/dbraw/zinc/18/06/02/526180602.db2.gz USCRBIJLSKSEMR-UHFFFAOYSA-N 0 0 411.487 2.478 50 0 HEAARN O=C(NCCN1CCN(C(=O)c2ccsc2)CC1)c1cc(-c2cccs2)n[nH]1 ZINC000044455003 526313124 /nfs/dbraw/zinc/31/31/24/526313124.db2.gz AMMATJBYFQHAKL-UHFFFAOYSA-N 0 0 415.544 2.388 50 0 HEAARN O=C(NCCNC(=O)C1CCN(C(=O)C2CC2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000032909884 526325442 /nfs/dbraw/zinc/32/54/42/526325442.db2.gz SSVAGZJTTILWAO-UHFFFAOYSA-N 0 0 411.424 2.200 50 0 HEAARN Cc1nnc(NC(=O)CSc2nc(-c3ccccc3C)nc3cc(=O)[nH]n32)s1 ZINC000021911137 526362472 /nfs/dbraw/zinc/36/24/72/526362472.db2.gz MZEUTNZTMICXOC-UHFFFAOYSA-N 0 0 413.488 2.284 50 0 HEAARN O=C(CC1CCN(C(=O)c2ccccc2Cl)CC1)NCCCN1CCOCC1 ZINC000032974434 526365999 /nfs/dbraw/zinc/36/59/99/526365999.db2.gz OVKIORMVWBRYFJ-UHFFFAOYSA-N 0 0 407.942 2.421 50 0 HEAARN O=C(NCCS(=O)(=O)Cc1ccccc1)NC[C@@H](c1ccco1)N1CCCC1 ZINC000043167872 526367609 /nfs/dbraw/zinc/36/76/09/526367609.db2.gz DQHLSWBCGRFSAX-SFHVURJKSA-N 0 0 405.520 2.331 50 0 HEAARN S=C1N[C@@H](c2ccc3c(c2)OCO3)N2C(=S)N[C@@H](c3ccc4c(c3)OCO4)N12 ZINC000032077953 526387262 /nfs/dbraw/zinc/38/72/62/526387262.db2.gz ZIZHXWVTJPAWMN-HZPDHXFCSA-N 0 0 414.468 2.137 50 0 HEAARN Cc1nnsc1C(=O)N1CCC(CNS(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000043958081 526440743 /nfs/dbraw/zinc/44/07/43/526440743.db2.gz IGEWSECUCPYRRW-FMIVXFBMSA-N 0 0 406.533 2.289 50 0 HEAARN O=C(NCCn1nc(-c2ccco2)ccc1=O)c1ccc(O[C@@H]2CCSC2)nc1 ZINC000225715559 526477949 /nfs/dbraw/zinc/47/79/49/526477949.db2.gz HZAQNRNSBUONQQ-OAHLLOKOSA-N 0 0 412.471 2.213 50 0 HEAARN O=C(NCCn1nc(-c2ccco2)ccc1=O)c1ccc(O[C@H]2CCSC2)nc1 ZINC000225715542 526478165 /nfs/dbraw/zinc/47/81/65/526478165.db2.gz HZAQNRNSBUONQQ-HNNXBMFYSA-N 0 0 412.471 2.213 50 0 HEAARN O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 ZINC000045911614 526496029 /nfs/dbraw/zinc/49/60/29/526496029.db2.gz QCJMQALNDNSKSI-INIZCTEOSA-N 0 0 412.471 2.282 50 0 HEAARN O=C(CNC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)N1CCC(=O)CC1 ZINC000072401793 526836639 /nfs/dbraw/zinc/83/66/39/526836639.db2.gz PERWXZQLYSALRN-UHFFFAOYSA-N 0 0 413.305 2.017 50 0 HEAARN NC(=O)C1CCN(C(=O)c2ccc3c(c2)C(=O)N(CCCc2ccccc2)C3=O)CC1 ZINC000032106145 526855876 /nfs/dbraw/zinc/85/58/76/526855876.db2.gz CZOAELBYAMDAEU-UHFFFAOYSA-N 0 0 419.481 2.253 50 0 HEAARN O=C(COc1coc(CN2CCC(=O)CC2)cc1=O)NCc1ccccc1Cl ZINC000040267796 527002218 /nfs/dbraw/zinc/00/22/18/527002218.db2.gz CRFJOFDVGLWLCO-UHFFFAOYSA-N 0 0 404.850 2.153 50 0 HEAARN NC(=O)c1ccc(N2CCC(C(=O)OCC(=O)NC3CCCCCCC3)CC2)nc1 ZINC000032907148 527056052 /nfs/dbraw/zinc/05/60/52/527056052.db2.gz ANCIZVJMPRBVSV-UHFFFAOYSA-N 0 0 416.522 2.169 50 0 HEAARN O=C(C[C@@H]1Oc2ccccc2NC1=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000032909947 527143219 /nfs/dbraw/zinc/14/32/19/527143219.db2.gz ARZASGJGHFXCEW-SFHVURJKSA-N 0 0 413.861 2.414 50 0 HEAARN Cn1cc(C(=O)NCCNC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c2ccccc21 ZINC000032072760 527164314 /nfs/dbraw/zinc/16/43/14/527164314.db2.gz IKDJFRBXYAJVBP-OAHLLOKOSA-N 0 0 422.460 2.217 50 0 HEAARN O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CC(=O)Nc2nc(N3CCCC3)[nH]c(=O)c21 ZINC000040286765 527192660 /nfs/dbraw/zinc/19/26/60/527192660.db2.gz HPTCKOGMJYNLSW-SNVBAGLBSA-N 0 0 405.817 2.227 50 0 HEAARN O=C(Cc1ccc(C(F)(F)F)cc1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000032868910 527218655 /nfs/dbraw/zinc/21/86/55/527218655.db2.gz NDAYDZCSZKYGJE-HOTGVXAUSA-N 0 0 405.438 2.443 50 0 HEAARN O=S(=O)(c1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1)N1CCCC1 ZINC000032809632 527278693 /nfs/dbraw/zinc/27/86/93/527278693.db2.gz WDVMIGKHSCJJLG-UHFFFAOYSA-N 0 0 408.501 2.059 50 0 HEAARN NS(=O)(=O)c1ccc(CCNC(=O)c2c[nH]c(=S)n2-c2ccccc2)s1 ZINC000032928247 527310827 /nfs/dbraw/zinc/31/08/27/527310827.db2.gz OHJRPRFCCWLVGO-UHFFFAOYSA-N 0 0 408.530 2.216 50 0 HEAARN O=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)Nc1ccc(F)c(F)c1 ZINC000040478231 527401074 /nfs/dbraw/zinc/40/10/74/527401074.db2.gz RKCNAZKPVHJBSF-UHFFFAOYSA-N 0 0 414.347 2.092 50 0 HEAARN O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)N1CCN(Cc2ccccc2)CC1 ZINC000044917606 527412451 /nfs/dbraw/zinc/41/24/51/527412451.db2.gz ZYWZFPRVRCFVDU-UHFFFAOYSA-N 0 0 406.461 2.394 50 0 HEAARN O=C(Cn1nc(-c2ccccc2F)ccc1=O)Nc1nnc([C@@H]2CCCO2)s1 ZINC000044921791 527413577 /nfs/dbraw/zinc/41/35/77/527413577.db2.gz ZLDANVRABYAHCE-AWEZNQCLSA-N 0 0 401.423 2.391 50 0 HEAARN O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)Nc1cccnc1 ZINC000044901521 527417254 /nfs/dbraw/zinc/41/72/54/527417254.db2.gz UPQQPHISQTVEAR-UHFFFAOYSA-N 0 0 424.892 2.257 50 0 HEAARN O=C(NCC(F)(F)F)[C@H]1CCCN1C(=O)NCc1ccc(N2CCCCC2)nc1 ZINC000045878097 527554304 /nfs/dbraw/zinc/55/43/04/527554304.db2.gz HRTBWDBEEYKYIX-OAHLLOKOSA-N 0 0 413.444 2.424 50 0 HEAARN Cc1nn(C)c(C)c1NC(=O)c1cc(C(C)C)nc2c1c(=O)[nH]c(=O)n2CC(C)C ZINC000032455795 527651394 /nfs/dbraw/zinc/65/13/94/527651394.db2.gz HDNTUHZMURVZDI-UHFFFAOYSA-N 0 0 412.494 2.467 50 0 HEAARN Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCCCc3nc4ccccc4[nH]3)c(C)c12 ZINC000032827607 527680442 /nfs/dbraw/zinc/68/04/42/527680442.db2.gz XGKUWELBCVVLTP-UHFFFAOYSA-N 0 0 406.490 2.436 50 0 HEAARN CCCNS(=O)(=O)c1cccc(C(=O)N2CCN(c3cccc(OC)c3)CC2)c1 ZINC000005689340 535184615 /nfs/dbraw/zinc/18/46/15/535184615.db2.gz FICVZRUHUOZAHA-UHFFFAOYSA-N 0 0 417.531 2.346 50 0 HEAARN CCn1nnc2cc(C(=O)Nc3ccc(N4CCOCC4)cc3C(=O)OC)ccc21 ZINC000025187517 535918976 /nfs/dbraw/zinc/91/89/76/535918976.db2.gz ZZAQUCRMZHUAIJ-UHFFFAOYSA-N 0 0 409.446 2.327 50 0 HEAARN CCn1nnc2c1ncnc2SCC(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000013532270 535919310 /nfs/dbraw/zinc/91/93/10/535919310.db2.gz WHQPHEWQJBXRIE-UHFFFAOYSA-N 0 0 417.926 2.336 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCC2=CCCCC2)c1 ZINC000006821003 536112808 /nfs/dbraw/zinc/11/28/08/536112808.db2.gz XSBFMOHONHTFLX-UHFFFAOYSA-N 0 0 421.563 2.394 50 0 HEAARN COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)cc1 ZINC000005219765 536673643 /nfs/dbraw/zinc/67/36/43/536673643.db2.gz VBFACQAYOBUFDT-UHFFFAOYSA-N 0 0 417.469 2.495 50 0 HEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000000631328 557026805 /nfs/dbraw/zinc/02/68/05/557026805.db2.gz XLNSHTDHUDVBFU-MTGKDYNDSA-N 0 0 420.490 2.417 50 0 HEAARN O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1)N1CCCC1 ZINC000000665309 557044972 /nfs/dbraw/zinc/04/49/72/557044972.db2.gz IAGHOEXPZMLMQO-LJQANCHMSA-N 0 0 421.497 2.357 50 0 HEAARN COc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1I ZINC000000670854 557049108 /nfs/dbraw/zinc/04/91/08/557049108.db2.gz LCTUXUGLGNVDED-UHFFFAOYSA-N 0 0 422.178 2.241 50 0 HEAARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC[C@H]2CCCO2)cc(OC)c1OC ZINC000000706344 557064006 /nfs/dbraw/zinc/06/40/06/557064006.db2.gz YAJDFKVIKHCJHL-DYVFJYSZSA-N 0 0 406.435 2.063 50 0 HEAARN Cc1c(N2C(=O)CS[C@]23c2ccccc2NC3=O)c(=O)n(-c2ccccc2)n1C ZINC000000783974 557079395 /nfs/dbraw/zinc/07/93/95/557079395.db2.gz GCKPUOAMETYQMT-NRFANRHFSA-N 0 0 406.467 2.369 50 0 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COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)CCC4=O)cc3)CC2=O)cc1 ZINC000001461416 557268504 /nfs/dbraw/zinc/26/85/04/557268504.db2.gz XBADFKGCXDNSDK-AWEZNQCLSA-N 0 0 408.410 2.307 50 0 HEAARN CCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000002140307 557317907 /nfs/dbraw/zinc/31/79/07/557317907.db2.gz QTUISSOYSATNCJ-UHFFFAOYSA-N 0 0 408.451 2.318 50 0 HEAARN COC(=O)CSc1nc2ccc(NC(=O)CSc3nncn3C)cc2s1 ZINC000002189395 557324863 /nfs/dbraw/zinc/32/48/63/557324863.db2.gz LFGFLORYFVBVFK-UHFFFAOYSA-N 0 0 409.518 2.421 50 0 HEAARN COC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000002251285 557331326 /nfs/dbraw/zinc/33/13/26/557331326.db2.gz QJYKSDGDVKZCRK-QLJPJBMISA-N 0 0 404.444 2.442 50 0 HEAARN COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCCO ZINC000002297049 557335042 /nfs/dbraw/zinc/33/50/42/557335042.db2.gz MPNPBDNEFMOBPF-FOWTUZBSSA-N 0 0 419.275 2.337 50 0 HEAARN Cc1ccc(CN2CCN(C[C@@H](C)C(=O)NCc3ccccc3F)C(=O)C2=O)cc1 ZINC000046158865 557346676 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COCc1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)C(C)C)CC3)n12 ZINC000034700227 557406549 /nfs/dbraw/zinc/40/65/49/557406549.db2.gz WAEZCMZKLCNTQX-UHFFFAOYSA-N 0 0 402.886 2.382 50 0 HEAARN CCCCn1nnc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)n1 ZINC000002865917 557412305 /nfs/dbraw/zinc/41/23/05/557412305.db2.gz KUBYXHDKZOLNBA-UHFFFAOYSA-N 0 0 413.301 2.371 50 0 HEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCS(=O)(=O)Cc2ccccc2)c1 ZINC000002876224 557417007 /nfs/dbraw/zinc/41/70/07/557417007.db2.gz PFIMKTLENSAULK-UHFFFAOYSA-N 0 0 419.455 2.203 50 0 HEAARN CCN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002884561 557421533 /nfs/dbraw/zinc/42/15/33/557421533.db2.gz LNPPEOCVRNEQOL-UHFFFAOYSA-N 0 0 410.879 2.396 50 0 HEAARN COc1ccc(OC)c(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1 ZINC000002994842 557438376 /nfs/dbraw/zinc/43/83/76/557438376.db2.gz JZQMQTRFAOBDHU-UHFFFAOYSA-N 0 0 424.544 2.378 50 0 HEAARN CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000034798130 557472375 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COc1cc(F)c(S(=O)(=O)N2CCO[C@@H](COc3ccccc3)C2)cc1OC ZINC000004751746 557593040 /nfs/dbraw/zinc/59/30/40/557593040.db2.gz USLHFFOJKNCRIU-OAHLLOKOSA-N 0 0 411.451 2.311 50 0 HEAARN CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 ZINC000004757049 557594549 /nfs/dbraw/zinc/59/45/49/557594549.db2.gz GSXOJTHXJNBCMD-UHFFFAOYSA-N 0 0 417.487 2.402 50 0 HEAARN O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2oc1=O ZINC000004802534 557598905 /nfs/dbraw/zinc/59/89/05/557598905.db2.gz MZOCZTWGOOMUGS-UHFFFAOYSA-N 0 0 414.439 2.066 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1C ZINC000004937529 557615046 /nfs/dbraw/zinc/61/50/46/557615046.db2.gz YJLUQRGJHMVQQK-UHFFFAOYSA-N 0 0 402.472 2.179 50 0 HEAARN CCn1ncc(C2=NO[C@@H](C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1C ZINC000005053437 557630921 /nfs/dbraw/zinc/63/09/21/557630921.db2.gz WLZSLVVFUCSGOJ-GOSISDBHSA-N 0 0 408.462 2.141 50 0 aggregator HEAARN CCCCNC(=O)Cn1c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2oc1=O ZINC000005055065 557631962 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HEAARN COc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1OC ZINC000004562853 558732796 /nfs/dbraw/zinc/73/27/96/558732796.db2.gz RODRBEGRFJNMRY-UHFFFAOYSA-N 0 0 417.443 2.247 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2C)cc1 ZINC000004569362 558737377 /nfs/dbraw/zinc/73/73/77/558737377.db2.gz VFGIMRXZDCTCFA-KRWDZBQOSA-N 0 0 415.515 2.211 50 0 HEAARN CN(Cc1nc2ccccc2s1)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1=O ZINC000072294733 558739095 /nfs/dbraw/zinc/73/90/95/558739095.db2.gz CLYRCAJDRRLMBE-UHFFFAOYSA-N 0 0 418.519 2.334 50 0 HEAARN CCOc1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc1 ZINC000015414859 558739289 /nfs/dbraw/zinc/73/92/89/558739289.db2.gz WBWIIMXLPVSXEP-GOSISDBHSA-N 0 0 409.446 2.376 50 0 biogenic HEAARN COc1ccccc1NC(=O)Cc1noc(Cn2nnc(-c3cccc(F)c3)n2)n1 ZINC000015517288 558742144 /nfs/dbraw/zinc/74/21/44/558742144.db2.gz ATQKXVTYGUFYEZ-UHFFFAOYSA-N 0 0 409.381 2.100 50 0 HEAARN Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C(C)C)cc1 ZINC000015626021 558746793 /nfs/dbraw/zinc/74/67/93/558746793.db2.gz AYXVKUMLUAJISW-KRWDZBQOSA-N 0 0 402.476 2.106 50 0 HEAARN O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCc1cc(Cl)c2c(c1)OCCO2 ZINC000072296359 558749039 /nfs/dbraw/zinc/74/90/39/558749039.db2.gz FXQISGLPOCAMEU-UHFFFAOYSA-N 0 0 421.881 2.025 50 0 HEAARN C[C@H](NC(=O)c1ccc(S(=O)(=O)CC(=O)N(C)C)cc1)c1ccc(F)c(F)c1 ZINC000072296566 558749558 /nfs/dbraw/zinc/74/95/58/558749558.db2.gz BOEBVHPCUGJTOO-LBPRGKRZSA-N 0 0 410.442 2.318 50 0 HEAARN CCOC(=O)CSc1nnc(NC(=O)c2nn(-c3ccccc3)nc2C)s1 ZINC000022967820 558760350 /nfs/dbraw/zinc/76/03/50/558760350.db2.gz JAVTTXDJAWEWQU-UHFFFAOYSA-N 0 0 404.477 2.335 50 0 HEAARN O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@H]13)O2 ZINC000015905436 558761289 /nfs/dbraw/zinc/76/12/89/558761289.db2.gz IVKMPXCBBGKRGU-ZGDJDIHISA-N 0 0 418.449 2.379 50 0 HEAARN CCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1 ZINC000015924908 558762370 /nfs/dbraw/zinc/76/23/70/558762370.db2.gz VVVKFZKTZRADDK-UHFFFAOYSA-N 0 0 423.564 2.069 50 0 HEAARN O=C([O-])[C@@H](CC(=O)Nc1cccc(O)c1)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000071282964 558765390 /nfs/dbraw/zinc/76/53/90/558765390.db2.gz FBYPPBIJQJZPNZ-HNNXBMFYSA-N 0 0 401.438 2.383 50 0 HEAARN COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000016010279 558766510 /nfs/dbraw/zinc/76/65/10/558766510.db2.gz FUBRPKCOXHXZHG-NMLBUPMWSA-N 0 0 418.405 2.104 50 0 HEAARN CCOc1ccc(CN2CCN(S(=O)(=O)c3cn(CC(C)C)cn3)CC2)cc1 ZINC000072307528 558767623 /nfs/dbraw/zinc/76/76/23/558767623.db2.gz RMYDMCYUHUXWQB-UHFFFAOYSA-N 0 0 406.552 2.444 50 0 HEAARN Cc1cc(I)ccc1NC(=O)COC(=O)c1ccc[nH]c1=O ZINC000016050926 558770993 /nfs/dbraw/zinc/77/09/93/558770993.db2.gz VFCXVZUKZGOQNO-UHFFFAOYSA-N 0 0 412.183 2.083 50 0 HEAARN O=C(NCc1cccnc1-n1cncn1)C(=O)Nc1nc(-c2cccs2)cs1 ZINC000072309187 558772514 /nfs/dbraw/zinc/77/25/14/558772514.db2.gz BODLPHXVYVMMHJ-UHFFFAOYSA-N 0 0 411.472 2.102 50 0 HEAARN CC[C@H]1CN(C(=O)Cc2c(C)nc3nc(SC)nn3c2C)[C@@H](CC)CN1C(C)=O ZINC000072309238 558772572 /nfs/dbraw/zinc/77/25/72/558772572.db2.gz LFLQDFMPCINZGB-HOTGVXAUSA-N 0 0 418.567 2.253 50 0 HEAARN O=C(NCCO)/C(=C/C=C\c1ccccc1)NC(=O)c1ccc(Br)o1 ZINC000016184156 558775970 /nfs/dbraw/zinc/77/59/70/558775970.db2.gz YHXKJEHOJOHKDQ-STIUHYITSA-N 0 0 405.248 2.478 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccc[nH]1 ZINC000034878969 558786535 /nfs/dbraw/zinc/78/65/35/558786535.db2.gz JOHZVMHBWGASPJ-UHFFFAOYSA-N 0 0 401.410 2.223 50 0 HEAARN Cc1occc1-c1nnc(SCC(=O)NC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)n1N ZINC000034889462 558786806 /nfs/dbraw/zinc/78/68/06/558786806.db2.gz BYWLMOYGAZJADU-COPLHBTASA-N 0 0 406.512 2.303 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1 ZINC000035436231 558792113 /nfs/dbraw/zinc/79/21/13/558792113.db2.gz VRVJITAGAYYFNH-UHFFFAOYSA-N 0 0 423.922 2.294 50 0 HEAARN COc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C2=O)cc(OC)c1 ZINC000016462700 558792706 /nfs/dbraw/zinc/79/27/06/558792706.db2.gz IMGSGIVSBQADEQ-FQEVSTJZSA-N 0 0 419.384 2.388 50 0 HEAARN Cc1nc(C)c(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]1 ZINC000016469183 558792811 /nfs/dbraw/zinc/79/28/11/558792811.db2.gz BYPVICUVZSCUTQ-UHFFFAOYSA-N 0 0 418.519 2.133 50 0 HEAARN O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CCOCC1 ZINC000016652455 558798213 /nfs/dbraw/zinc/79/82/13/558798213.db2.gz JQCJRAJAEGPGTR-ZDUSSCGKSA-N 0 0 421.346 2.394 50 0 HEAARN CSc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)n1-c1ccccc1 ZINC000016684891 558799615 /nfs/dbraw/zinc/79/96/15/558799615.db2.gz GJKFMNYQAZCCIR-UHFFFAOYSA-N 0 0 402.501 2.172 50 0 HEAARN CCOC(=O)C1CCN(c2ncc(C)c(N3CCC(C(=O)OCC)CC3)n2)CC1 ZINC000072312182 558799766 /nfs/dbraw/zinc/79/97/66/558799766.db2.gz OYLPNCQCYUMABX-UHFFFAOYSA-N 0 0 404.511 2.344 50 0 HEAARN COc1ccc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc1S(N)(=O)=O ZINC000011106112 558800697 /nfs/dbraw/zinc/80/06/97/558800697.db2.gz YXOMDCVWKUSQED-UHFFFAOYSA-N 0 0 406.460 2.136 50 0 HEAARN CCn1c(CCC(=O)N2CCC[C@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000032980071 558804075 /nfs/dbraw/zinc/80/40/75/558804075.db2.gz XEGFZBUPWWJXDC-HNNXBMFYSA-N 0 0 406.552 2.498 50 0 HEAARN CCCn1nc(C(=O)N[C@H](C)c2ccc(S(=O)(=O)N(CC)CC)cc2)ccc1=O ZINC000032986226 558806406 /nfs/dbraw/zinc/80/64/06/558806406.db2.gz MEBFMRHOTBJQRF-OAHLLOKOSA-N 0 0 420.535 2.175 50 0 HEAARN CCn1c(SCC(=O)N2CCN(C[C@@H]3CCCO3)CC2)nnc1-c1cccs1 ZINC000032987893 558807810 /nfs/dbraw/zinc/80/78/10/558807810.db2.gz XKMOUPXPOUAVBB-HNNXBMFYSA-N 0 0 421.592 2.442 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@@H](C(F)(F)F)C1 ZINC000016962311 558810517 /nfs/dbraw/zinc/81/05/17/558810517.db2.gz ALZODRSYBVLCJA-CQSZACIVSA-N 0 0 420.453 2.430 50 0 HEAARN O=C(c1cccc2ccccc21)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 ZINC000038522497 558811721 /nfs/dbraw/zinc/81/17/21/558811721.db2.gz MFCZAOCIZULKEH-UHFFFAOYSA-N 0 0 403.486 2.429 50 0 HEAARN C[C@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000017041198 558812619 /nfs/dbraw/zinc/81/26/19/558812619.db2.gz TXCYGWRCDMQIBC-AWEZNQCLSA-N 0 0 423.498 2.280 50 0 HEAARN Cc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1F ZINC000017042033 558812635 /nfs/dbraw/zinc/81/26/35/558812635.db2.gz FCMXMZKYRAIUPK-ZDUSSCGKSA-N 0 0 405.426 2.259 50 0 HEAARN CS(=O)(=O)N1CCN(C(=S)Nc2ccc(Br)cc2Cl)CC1 ZINC000017089383 558817983 /nfs/dbraw/zinc/81/79/83/558817983.db2.gz ZRRIZAWOAFYMPF-UHFFFAOYSA-N 0 0 412.762 2.377 50 0 HEAARN CC(=O)Nc1ccc(C)n(CC(=O)N2CCN(c3ccccc3Cl)CC2)c1=O ZINC000097938170 558824372 /nfs/dbraw/zinc/82/43/72/558824372.db2.gz BCZQDGLNYZSWRH-UHFFFAOYSA-N 0 0 402.882 2.117 50 0 HEAARN CCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)[C@H]1CCS(=O)(=O)C1 ZINC000033000296 558826540 /nfs/dbraw/zinc/82/65/40/558826540.db2.gz ZWNHPHPEKOJEOQ-ZDUSSCGKSA-N 0 0 423.560 2.142 50 0 HEAARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)Cn1ccc(C(F)(F)F)n1 ZINC000033000619 558826661 /nfs/dbraw/zinc/82/66/61/558826661.db2.gz VQWIWNUBPOEQKR-UHFFFAOYSA-N 0 0 412.368 2.160 50 0 HEAARN COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1OC ZINC000033011359 558830659 /nfs/dbraw/zinc/83/06/59/558830659.db2.gz CTOQJOKTYPYETF-ZDUSSCGKSA-N 0 0 405.418 2.110 50 0 HEAARN Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)no1 ZINC000018244957 558834450 /nfs/dbraw/zinc/83/44/50/558834450.db2.gz KNVAISCCUKLPIG-HOTGVXAUSA-N 0 0 409.398 2.234 50 0 HEAARN CCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCC(C)C)C3)ccc21 ZINC000033023400 558839446 /nfs/dbraw/zinc/83/94/46/558839446.db2.gz HOFJLCDVUHNCKW-MRXNPFEDSA-N 0 0 421.567 2.404 50 0 HEAARN CCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)nnn3CCC)CC1 ZINC000033023366 558840158 /nfs/dbraw/zinc/84/01/58/558840158.db2.gz KITWEVCVOMYFFI-UHFFFAOYSA-N 0 0 407.540 2.158 50 0 HEAARN C[C@@H]1CN(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)C[C@H](C)O1 ZINC000004601029 558840584 /nfs/dbraw/zinc/84/05/84/558840584.db2.gz FYWRIPKOIHVSAY-NXMSCROESA-N 0 0 421.497 2.312 50 0 HEAARN CC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCc3ccc(F)cc3)ccc21 ZINC000033023954 558841015 /nfs/dbraw/zinc/84/10/15/558841015.db2.gz QUJZZVJLWJMNRG-UHFFFAOYSA-N 0 0 419.482 2.088 50 0 HEAARN COc1ccc2[nH]cc(CCN3C(=O)N[C@H](CCC(=O)NC4CCCC4)C3=O)c2c1 ZINC000013548686 558843026 /nfs/dbraw/zinc/84/30/26/558843026.db2.gz HPHXFWWCRKWLFF-LJQANCHMSA-N 0 0 412.490 2.478 50 0 HEAARN O=C(CCCn1c(=O)c2cccn2c2ccc(F)cc21)NCCCN1CCOCC1 ZINC000033031655 558854848 /nfs/dbraw/zinc/85/48/48/558854848.db2.gz POBKIJDLODYQSL-UHFFFAOYSA-N 0 0 414.481 2.012 50 0 HEAARN CC(C)n1c2nn(S(=O)(=O)c3ccc(F)cc3F)cc2c(=O)n(C(C)C)c1=O ZINC000033038443 558863409 /nfs/dbraw/zinc/86/34/09/558863409.db2.gz LEPNBYNMWPPJDP-UHFFFAOYSA-N 0 0 412.418 2.037 50 0 HEAARN CCNC(=O)N1C[C@H](C(=O)N2CCN(C)CC2)[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000097954307 558865551 /nfs/dbraw/zinc/86/55/51/558865551.db2.gz CLDBVJKTTFZGSO-SJORKVTESA-N 0 0 412.456 2.224 50 0 HEAARN CC(=O)N1c2ccccc2[C@@]2(N=C(Nc3ccc(Cl)c(Cl)c3)NC(=N)N2)C1=O ZINC000019330398 558868144 /nfs/dbraw/zinc/86/81/44/558868144.db2.gz JZCAFJNYVIESPC-GOSISDBHSA-N 0 0 417.256 2.425 50 0 HEAARN C[C@@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000033040262 558869707 /nfs/dbraw/zinc/86/97/07/558869707.db2.gz UXGBFKQMBYTDIO-INIZCTEOSA-N 0 0 411.543 2.312 50 0 HEAARN C[C@H](CC1CCCCC1)N(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000055104323 558872565 /nfs/dbraw/zinc/87/25/65/558872565.db2.gz JJVBWQNCQPBHLA-CQSZACIVSA-N 0 0 407.536 2.217 50 0 HEAARN Cc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CSc3nncn3C)C2)CC1 ZINC000055183219 558875267 /nfs/dbraw/zinc/87/52/67/558875267.db2.gz SUNLTCOKCXUVLM-GOSISDBHSA-N 0 0 414.579 2.029 50 0 HEAARN COC(=O)c1c(NC(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2c1CC[C@H](C)C2 ZINC000013792721 558876534 /nfs/dbraw/zinc/87/65/34/558876534.db2.gz RXQQFBCZJVHHSK-AAEUAGOBSA-N 0 0 414.549 2.412 50 0 HEAARN O=C(NCCN1CCOCC1)c1cnn2c1nc(-c1ccccc1)cc2C(F)F ZINC000019374033 558880944 /nfs/dbraw/zinc/88/09/44/558880944.db2.gz YWWTTZWEMSPFEB-UHFFFAOYSA-N 0 0 401.417 2.396 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CCCNS(=O)(=O)c3ccc(F)cc3)n2)cc1 ZINC000013798492 558881510 /nfs/dbraw/zinc/88/15/10/558881510.db2.gz SRENPKFSXINLET-UHFFFAOYSA-N 0 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HEAARN C[C@@H](NC(=O)Nc1ccc(-n2cncn2)cc1C(F)(F)F)C(=O)NCC(F)(F)F ZINC000058159999 558904829 /nfs/dbraw/zinc/90/48/29/558904829.db2.gz VKIBGKARAPJLQL-MRVPVSSYSA-N 0 0 424.305 2.475 50 0 HEAARN CCCn1c(N)c(C(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O ZINC000058167049 558907301 /nfs/dbraw/zinc/90/73/01/558907301.db2.gz GSFKPSQUIJKCIX-CYBMUJFWSA-N 0 0 413.503 2.158 50 0 HEAARN Cc1ccc(N2N=C(C(=O)NCC3(c4ccccc4)CCOCC3)NCC2=O)cc1 ZINC000058171379 558908073 /nfs/dbraw/zinc/90/80/73/558908073.db2.gz LYPTUSYNQNYJBU-UHFFFAOYSA-N 0 0 406.486 2.109 50 0 HEAARN CCN1CCN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000019527847 558909111 /nfs/dbraw/zinc/90/91/11/558909111.db2.gz MMBJDMRGRCOJNQ-UHFFFAOYSA-N 0 0 417.531 2.055 50 0 HEAARN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C(N)=O)[C@@H]2CO)cc1OC ZINC000071769162 558910967 /nfs/dbraw/zinc/91/09/67/558910967.db2.gz MEEUMJYOQHPEMS-CKJXQJPGSA-N 0 0 401.459 2.119 50 0 HEAARN CC1CCN(S(=O)(=O)NC[C@H](c2ccccc2Cl)N2CCOCC2)CC1 ZINC000046407344 558914358 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Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)NCCc4nccn4C)CC3)n2)cc1 ZINC000058434586 558926897 /nfs/dbraw/zinc/92/68/97/558926897.db2.gz RTBBDYGNSKDVII-KRWDZBQOSA-N 0 0 423.521 2.409 50 0 HEAARN Cc1ccn(-c2cc(N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)ncn2)n1 ZINC000072116032 558926912 /nfs/dbraw/zinc/92/69/12/558926912.db2.gz XHVZFNVCXLPKJO-UHFFFAOYSA-N 0 0 412.519 2.098 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H]2C[C@H]2c2ccccc2F)CC1 ZINC000058470150 558928231 /nfs/dbraw/zinc/92/82/31/558928231.db2.gz WRGAJIWVICYGTE-HOTGVXAUSA-N 0 0 407.467 2.067 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000019571434 558930120 /nfs/dbraw/zinc/93/01/20/558930120.db2.gz KQVDYDGEUWCZEG-UHFFFAOYSA-N 0 0 404.488 2.239 50 0 HEAARN Cc1cc(=O)c(C(=O)N[C@H](C)CN2CCOCC2)nn1-c1cccc(C(F)(F)F)c1 ZINC000058953684 558931040 /nfs/dbraw/zinc/93/10/40/558931040.db2.gz AKYVHXVOZSAIKK-CYBMUJFWSA-N 0 0 424.423 2.010 50 0 HEAARN O=C(NCc1cccs1)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3cc[nH]n3)o2)C1 ZINC000033262252 558932591 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O=C(NCCN1CCN(c2nccc(C(F)(F)F)n2)CC1)NC1CCCCC1 ZINC000063150929 558957664 /nfs/dbraw/zinc/95/76/64/558957664.db2.gz JXCXJROXLFHFBV-UHFFFAOYSA-N 0 0 400.449 2.249 50 0 HEAARN COc1cc(CNC(=O)[C@H]2CCCN(c3nccc(C)n3)C2)cc(OC)c1OC ZINC000065001228 558968650 /nfs/dbraw/zinc/96/86/50/558968650.db2.gz SSZUIRBUCONIFN-INIZCTEOSA-N 0 0 400.479 2.344 50 0 HEAARN Cc1nc(-n2ccnc2)cc(N2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1 ZINC000065365901 558976616 /nfs/dbraw/zinc/97/66/16/558976616.db2.gz HBRQWRQOVGYMEX-UHFFFAOYSA-N 0 0 407.434 2.054 50 0 HEAARN CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)[C@@H]1CCCCN21 ZINC000021942168 558979322 /nfs/dbraw/zinc/97/93/22/558979322.db2.gz ZXNOJJFSMGZAML-IBGZPJMESA-N 0 0 412.534 2.497 50 0 HEAARN CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCc1ccccc1)C(=O)[C@H]1CCCCN21 ZINC000021941978 558979374 /nfs/dbraw/zinc/97/93/74/558979374.db2.gz IPIFWSSOTKPDNF-HXUWFJFHSA-N 0 0 420.513 2.410 50 0 HEAARN Cc1ccc(Nc2ccc(NCCNS(=O)(=O)c3ccc(F)cc3)nn2)nc1 ZINC000072436823 558980125 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Cc1nccn1-c1cc(N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)ncn1 ZINC000067612481 558988946 /nfs/dbraw/zinc/98/89/46/558988946.db2.gz POXOLTVZZLMMJV-UHFFFAOYSA-N 0 0 412.519 2.098 50 0 HEAARN CC(C)CC(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CCC(C(N)=O)CC3)nc2)C1 ZINC000067742991 558992283 /nfs/dbraw/zinc/99/22/83/558992283.db2.gz WMZXBAMOMGGYOC-GOSISDBHSA-N 0 0 400.523 2.251 50 0 HEAARN Cc1nc2cc(OCc3nc(C(=O)N[C@@H]4C=CS(=O)(=O)C4)co3)ccc2s1 ZINC000067840193 558993736 /nfs/dbraw/zinc/99/37/36/558993736.db2.gz WOGUBBKCESXYLW-LLVKDONJSA-N 0 0 405.457 2.212 50 0 HEAARN O=C(c1nnn2c1CO[C@H](c1ccccc1)C2)N1CCN(C(=O)c2ccccc2)CC1 ZINC000097111296 558995414 /nfs/dbraw/zinc/99/54/14/558995414.db2.gz GZZXURCZFVHUCW-FQEVSTJZSA-N 0 0 417.469 2.148 50 0 HEAARN CN1c2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2C(=O)N2CCCC[C@@H]12 ZINC000097112257 558995479 /nfs/dbraw/zinc/99/54/79/558995479.db2.gz DECYKSXJDLGEFT-NRFANRHFSA-N 0 0 405.502 2.446 50 0 HEAARN Cc1ccc(OCC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NS(=O)(=O)c2ccccc2)cc1 ZINC000097151811 558997465 /nfs/dbraw/zinc/99/74/65/558997465.db2.gz HZYZKISRHBISOW-ZWOKBUDYSA-N 0 0 400.500 2.342 50 0 HEAARN Cc1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1S(=O)(=O)N(C)C ZINC000023074385 558998872 /nfs/dbraw/zinc/99/88/72/558998872.db2.gz MFZDXQUZVIRWDC-UHFFFAOYSA-N 0 0 415.471 2.151 50 0 HEAARN COc1cc(N2C[C@H](C(=O)NCc3cn4ccccc4n3)CC2=O)cc(OC)c1OC ZINC000023082799 558999758 /nfs/dbraw/zinc/99/97/58/558999758.db2.gz RBSVQQWEJJNAGT-CQSZACIVSA-N 0 0 424.457 2.029 50 0 HEAARN CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c2O1 ZINC000023080732 559000065 /nfs/dbraw/zinc/00/00/65/559000065.db2.gz YAQYRVABALWEDI-UHFFFAOYSA-N 0 0 411.414 2.130 50 0 HEAARN CN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(CCc3ccncc3)C[C@@]23C=C[C@@H]1O3 ZINC000077302426 559000943 /nfs/dbraw/zinc/00/09/43/559000943.db2.gz BENJTKLDKHZHSR-CIEVZJJWSA-N 0 0 403.482 2.065 50 0 HEAARN CCn1cc(CN(C)C(=O)[C@H]2[C@H]3C(=O)N(Cc4cccc(C)c4)C[C@@]34C=C[C@@H]2O4)cn1 ZINC000077376294 559002571 /nfs/dbraw/zinc/00/25/71/559002571.db2.gz 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CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCCC3=CCCCC3)cc2)CC1 ZINC000017335097 560709498 /nfs/dbraw/zinc/70/94/98/560709498.db2.gz BKXIZVBXKJSCFU-UHFFFAOYSA-N 0 0 419.547 2.160 50 0 HEAARN COc1cc(OC)c(NC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1Cl ZINC000017343448 560710739 /nfs/dbraw/zinc/71/07/39/560710739.db2.gz WHYMZDGNRMDCCY-UHFFFAOYSA-N 0 0 423.878 2.377 50 0 HEAARN O=C(Cn1cnc2cc(Cl)ccc2c1=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000017735584 560724323 /nfs/dbraw/zinc/72/43/23/560724323.db2.gz FINXPLHJEOXPQF-HNNXBMFYSA-N 0 0 423.922 2.008 50 0 HEAARN CS(=O)(=O)N(CC(=O)Nc1ccccc1C(N)=O)c1cccc(Cl)c1Cl ZINC000002814422 560732364 /nfs/dbraw/zinc/73/23/64/560732364.db2.gz RAURZEZBIQYRDR-UHFFFAOYSA-N 0 0 416.286 2.497 50 0 HEAARN COCCCNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000002959205 560732506 /nfs/dbraw/zinc/73/25/06/560732506.db2.gz XDUXBTGCGTWLLC-UHFFFAOYSA-N 0 0 406.504 2.352 50 0 HEAARN COC(=O)c1cccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1 ZINC000024366353 560735577 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CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccccc3C)c2=O)C[C@H]1c1ccccc1 ZINC000101456658 560795511 /nfs/dbraw/zinc/79/55/11/560795511.db2.gz KIMNIPHLMNSKFN-SFHVURJKSA-N 0 0 404.426 2.237 50 0 HEAARN O=C(NCCc1ccccc1)c1ccc(CNc2c(=O)c(=O)c2N2CCCC2)cc1 ZINC000101624243 560797683 /nfs/dbraw/zinc/79/76/83/560797683.db2.gz UZFWIHOOTYUSMC-UHFFFAOYSA-N 0 0 403.482 2.467 50 0 HEAARN COc1cccc(-c2[nH]c3c(c2[C@H]2C(=O)Nc4ccccc42)c(=O)n(C)c(=O)n3C)c1 ZINC000101859545 560803934 /nfs/dbraw/zinc/80/39/34/560803934.db2.gz SOJRGGYOZJLMCS-INIZCTEOSA-N 0 0 416.437 2.325 50 0 HEAARN Cc1nn(CCC(=O)Nn2c(=O)c3ccccc3[nH]c2=S)c(C)c1Br ZINC000102004543 560807305 /nfs/dbraw/zinc/80/73/05/560807305.db2.gz DVLGHSGVYHJXNL-UHFFFAOYSA-N 0 0 422.308 2.421 50 0 HEAARN CCN(CC)S(=O)(=O)c1cc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)ccc1OC ZINC000102290405 560809026 /nfs/dbraw/zinc/80/90/26/560809026.db2.gz KJAJIXYPQNODQG-IYBDPMFKSA-N 0 0 408.520 2.401 50 0 HEAARN O=C(CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)Nc1ccc(I)cc1 ZINC000102394755 560810467 /nfs/dbraw/zinc/81/04/67/560810467.db2.gz DWPWNBDKIAUZNI-BETUJISGSA-N 0 0 410.211 2.181 50 0 HEAARN O=C1c2ccccc2/C(=C/N[C@@H]2CCS(=O)(=O)C2)C(=O)N1c1ccc(F)cc1 ZINC000102611043 560818010 /nfs/dbraw/zinc/81/80/10/560818010.db2.gz CNZQSKLPYQXAIU-JVVDOCDTSA-N 0 0 400.431 2.130 50 0 HEAARN O=C(c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)nc3[nH]2)CC1 ZINC000102621589 560818280 /nfs/dbraw/zinc/81/82/80/560818280.db2.gz YNDKIBUOEAYYHY-UHFFFAOYSA-N 0 0 414.469 2.043 50 0 HEAARN COc1ccc(C(=O)N[C@H](C(=O)O[C@H](C)C(=O)N2C[C@@H](C)O[C@H](C)C2)C(C)C)cc1 ZINC000103448629 560842445 /nfs/dbraw/zinc/84/24/45/560842445.db2.gz IJQHYXLLNDTRML-NNFUDEMPSA-N 0 0 420.506 2.017 50 0 HEAARN C[C@@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)C(=O)NC(N)=O ZINC000103967911 560845610 /nfs/dbraw/zinc/84/56/10/560845610.db2.gz LKTVZYBHLYPMII-JHJVBQTASA-N 0 0 406.512 2.077 50 0 HEAARN O=C1CN(Cc2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000104187263 560849305 /nfs/dbraw/zinc/84/93/05/560849305.db2.gz AFKAGCVTWPIFIU-MSOLQXFVSA-N 0 0 408.882 2.494 50 0 HEAARN Cc1ccc(NC(=O)CN2CCN(C(=O)COc3ccc(F)cc3F)CC2)cc1 ZINC000024568753 560852235 /nfs/dbraw/zinc/85/22/35/560852235.db2.gz IHFULWCCRMOGPO-UHFFFAOYSA-N 0 0 403.429 2.435 50 0 HEAARN COCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1c1ccccc1C ZINC000104957308 560858330 /nfs/dbraw/zinc/85/83/30/560858330.db2.gz KSCHBTKNHTUXQY-WOJBJXKFSA-N 0 0 402.516 2.162 50 0 HEAARN COc1cccc(CNC(=O)CSc2nnc(-c3cccc(F)c3)n2N)c1OC ZINC000051319280 560859297 /nfs/dbraw/zinc/85/92/97/560859297.db2.gz WADSYPXWBDVACW-UHFFFAOYSA-N 0 0 417.466 2.224 50 0 HEAARN COc1ccccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3N=CC=C[C@@H]23)C1O ZINC000105363535 560870940 /nfs/dbraw/zinc/87/09/40/560870940.db2.gz YTMORUVLRVHJGM-LEAZDLGRSA-N 0 0 401.422 2.292 50 0 biogenic HEAARN CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccccc3)o2)n(C)c1 ZINC000018396440 560878031 /nfs/dbraw/zinc/87/80/31/560878031.db2.gz LPMXWDBIQINWAV-UHFFFAOYSA-N 0 0 418.475 2.463 50 0 HEAARN COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)c2ccc(S(C)(=O)=O)cc2)c1 ZINC000012094786 560888905 /nfs/dbraw/zinc/88/89/05/560888905.db2.gz ZWWAGAYRPZOMHO-GFCCVEGCSA-N 0 0 407.444 2.291 50 0 HEAARN O=C(Nc1snnc1C(=O)N1CCC(Cc2ccccc2)CC1)N1CCOCC1 ZINC000025183801 560891310 /nfs/dbraw/zinc/89/13/10/560891310.db2.gz YVFRERPNJOCFNC-UHFFFAOYSA-N 0 0 415.519 2.497 50 0 HEAARN Cc1ccc(N2CCN(C3=[NH+][C@@H](C(=O)Nc4ccc(F)cc4)C=C([O-])N3)CC2)cc1 ZINC000025185718 560891422 /nfs/dbraw/zinc/89/14/22/560891422.db2.gz BSFFPSJMECMEHH-LJQANCHMSA-N 0 0 409.465 2.139 50 0 HEAARN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@H]23)c(OC)c1 ZINC000106937974 560894831 /nfs/dbraw/zinc/89/48/31/560894831.db2.gz SEQUFJUXAJSPAV-VJANTYMQSA-N 0 0 424.453 2.224 50 0 HEAARN CCOC(=O)N1CCN([C@@H](c2ccccn2)c2c(O)cc(C)n(CC)c2=O)CC1 ZINC000022697417 568415499 /nfs/dbraw/zinc/41/54/99/568415499.db2.gz QPIVWJZDWJJVDU-IBGZPJMESA-N 0 0 400.479 2.141 50 0 HEAARN COc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)NCc1ccco1 ZINC000045900604 568421458 /nfs/dbraw/zinc/42/14/58/568421458.db2.gz AJSCNYQOLOLKMR-UHFFFAOYSA-N 0 0 415.471 2.396 50 0 HEAARN O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(OC(F)F)cc1 ZINC000005754540 568421503 /nfs/dbraw/zinc/42/15/03/568421503.db2.gz HMYIILFMNGTYLL-UHFFFAOYSA-N 0 0 403.341 2.249 50 0 HEAARN O=c1c2nnn(Cc3ccccc3)c2ncn1Cc1nc(-c2ccc(F)cc2)no1 ZINC000045970927 568422968 /nfs/dbraw/zinc/42/29/68/568422968.db2.gz HLIMNSSFJJFXOC-UHFFFAOYSA-N 0 0 403.377 2.274 50 0 HEAARN CCOC(=O)CNC(=O)Nc1cc2c(cc1N1CCCC1)n(CC)c(=O)n2CC ZINC000045994431 568423076 /nfs/dbraw/zinc/42/30/76/568423076.db2.gz KOUDHUYUDVPREL-UHFFFAOYSA-N 0 0 403.483 2.128 50 0 HEAARN COc1ccc(NC(=O)CCn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1Cl ZINC000046004664 568423502 /nfs/dbraw/zinc/42/35/02/568423502.db2.gz MBYFIZSAPNSOGX-UHFFFAOYSA-N 0 0 414.915 2.441 50 0 HEAARN O=C1Nc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2C1=C1CCCC1 ZINC000046053990 568425606 /nfs/dbraw/zinc/42/56/06/568425606.db2.gz WOBJUIGVLYUJFA-UHFFFAOYSA-N 0 0 404.488 2.494 50 0 HEAARN CSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccccc1Br)CC(=O)N2 ZINC000046073732 568426632 /nfs/dbraw/zinc/42/66/32/568426632.db2.gz OQFCGDYKCOLRAO-ZETCQYMHSA-N 0 0 409.265 2.319 50 0 HEAARN CC[C@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(OCC(F)(F)F)nc2)CC1 ZINC000048199371 568432309 /nfs/dbraw/zinc/43/23/09/568432309.db2.gz LDIGAWQRBUQALG-ZDUSSCGKSA-N 0 0 417.432 2.087 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccc(-c3nccs3)cc2)C[C@@H](C)O1 ZINC000048274270 568434133 /nfs/dbraw/zinc/43/41/33/568434133.db2.gz DTZYEUKTBNRYMR-ZIAGYGMSSA-N 0 0 424.548 2.371 50 0 HEAARN COc1ccc(S(=O)(=O)NCCNC(=O)c2cc(C3CC3)nn2C(C)(C)C)cc1 ZINC000048254084 568434539 /nfs/dbraw/zinc/43/45/39/568434539.db2.gz ZYURXEYPJLRWDU-UHFFFAOYSA-N 0 0 420.535 2.232 50 0 HEAARN COc1ccc(C(=O)N2CCN(C(=O)[C@H](C(C)C)N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1 ZINC000048274473 568435318 /nfs/dbraw/zinc/43/53/18/568435318.db2.gz KTRQWERWMXIXCI-UEXGIBASSA-N 0 0 417.550 2.113 50 0 HEAARN CCn1cnnc1CNC(=O)Cc1c(C)nn(-c2ccc(C(F)(F)F)cn2)c1C ZINC000048303582 568436124 /nfs/dbraw/zinc/43/61/24/568436124.db2.gz OEYLYDSTASTMGN-UHFFFAOYSA-N 0 0 407.400 2.373 50 0 HEAARN CCCCCCN(CCN1CCOCC1)S(=O)(=O)c1c(C)nn(C)c1Cl ZINC000048309674 568436532 /nfs/dbraw/zinc/43/65/32/568436532.db2.gz WLHYNWRLCUNTCG-UHFFFAOYSA-N 0 0 406.980 2.285 50 0 HEAARN Cc1nc(CSCCC(=O)N2CCC(NC(=O)c3cnn(C)c3)CC2)cs1 ZINC000048300996 568437363 /nfs/dbraw/zinc/43/73/63/568437363.db2.gz PQPUHBXLZNSIHY-UHFFFAOYSA-N 0 0 407.565 2.229 50 0 HEAARN C[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)C(=O)NC1CCCC1 ZINC000048302218 568437643 /nfs/dbraw/zinc/43/76/43/568437643.db2.gz DXWWVGWABOKWAW-OLZOCXBDSA-N 0 0 422.323 2.366 50 0 HEAARN COc1ccc(OC)c(CN(c2cnn(C)c2)S(=O)(=O)N2CCC[C@H](C)C2)c1 ZINC000048303115 568437901 /nfs/dbraw/zinc/43/79/01/568437901.db2.gz HMNBWAMFIRPDLR-HNNXBMFYSA-N 0 0 408.524 2.421 50 0 HEAARN COc1ccc(OC)c(NC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C2CC2)c1 ZINC000048303042 568437908 /nfs/dbraw/zinc/43/79/08/568437908.db2.gz NOGLUSZENJJESY-HXUWFJFHSA-N 0 0 409.442 2.118 50 0 HEAARN CC[C@H](C)C(=O)Nc1cccc(CNC(=O)CCn2nnc3ccccc3c2=O)c1 ZINC000048356306 568441107 /nfs/dbraw/zinc/44/11/07/568441107.db2.gz OXFHTYUNQYIUGJ-HNNXBMFYSA-N 0 0 407.474 2.483 50 0 HEAARN C[C@H](NC(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1ccc(S(N)(=O)=O)cc1 ZINC000048355300 568441391 /nfs/dbraw/zinc/44/13/91/568441391.db2.gz ZINAFUKCNXSVAL-VIFPVBQESA-N 0 0 416.286 2.457 50 0 HEAARN Cc1ccc(CNS(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)cc1 ZINC000085808675 568442199 /nfs/dbraw/zinc/44/21/99/568442199.db2.gz FUTWEXREQDOBBL-UHFFFAOYSA-N 0 0 415.475 2.088 50 0 HEAARN CCCCN(C)C(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O ZINC000049006651 568444932 /nfs/dbraw/zinc/44/49/32/568444932.db2.gz WEYMYWBOUSYAQZ-UHFFFAOYSA-N 0 0 406.446 2.472 50 0 HEAARN COc1ccc(OCc2noc(CNC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)n2)cc1 ZINC000049027394 568445716 /nfs/dbraw/zinc/44/57/16/568445716.db2.gz BVBQPIDPGYQTAD-OAHLLOKOSA-N 0 0 422.441 2.327 50 0 HEAARN Cc1ccc(CN2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(C)cc32)cc1 ZINC000049402743 568448062 /nfs/dbraw/zinc/44/80/62/568448062.db2.gz HGEIYGANOJDUNS-UHFFFAOYSA-N 0 0 413.499 2.270 50 0 HEAARN Cc1nc(-c2ccccc2)cc2nn(CC(=O)NCc3ccc(F)cc3F)c(=O)n21 ZINC000049407191 568449155 /nfs/dbraw/zinc/44/91/55/568449155.db2.gz ZGZRWJBOBYYMAC-UHFFFAOYSA-N 0 0 409.396 2.461 50 0 HEAARN COc1ccc(-c2cc3nn(CC(=O)NCc4ccc(C)cc4)c(=O)n3c(C)n2)cc1 ZINC000049407200 568449193 /nfs/dbraw/zinc/44/91/93/568449193.db2.gz NCPIMSNNIFBSRW-UHFFFAOYSA-N 0 0 417.469 2.500 50 0 HEAARN O=C(Cn1cccc(S(=O)(=O)N2CCCC2)c1=O)Nc1ccc(F)cc1Cl ZINC000049408942 568449476 /nfs/dbraw/zinc/44/94/76/568449476.db2.gz MEXPXYDCIFQQFH-UHFFFAOYSA-N 0 0 413.858 2.064 50 0 HEAARN O=C(Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O)Nc1ccccc1F ZINC000049409249 568449551 /nfs/dbraw/zinc/44/95/51/568449551.db2.gz GOVGTPOOZCIPAD-UHFFFAOYSA-N 0 0 407.467 2.191 50 0 HEAARN CN(C(=O)Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O)c1ccccc1 ZINC000049409212 568449552 /nfs/dbraw/zinc/44/95/52/568449552.db2.gz KMABAQKDRSUYCX-UHFFFAOYSA-N 0 0 403.504 2.076 50 0 HEAARN Cc1ccc(NC(=O)Cn2nc(S(=O)(=O)c3cccc(F)c3)ccc2=O)c(F)c1 ZINC000049421724 568450722 /nfs/dbraw/zinc/45/07/22/568450722.db2.gz DPZHXBCIIBJXDE-UHFFFAOYSA-N 0 0 419.409 2.301 50 0 HEAARN COC(=O)CNC(=O)c1cnn(-c2ccc(Br)cc2)c1-n1cccc1 ZINC000049547019 568451505 /nfs/dbraw/zinc/45/15/05/568451505.db2.gz PVOFAQKHNGFGET-UHFFFAOYSA-N 0 0 403.236 2.328 50 0 HEAARN COC(=O)c1ccc(Cl)c(Cc2noc(C(=O)NCCn3ccc(C)n3)n2)c1 ZINC000049549404 568451821 /nfs/dbraw/zinc/45/18/21/568451821.db2.gz QSLWIQCYDANVEI-UHFFFAOYSA-N 0 0 403.826 2.035 50 0 HEAARN O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1 ZINC000049574754 568452157 /nfs/dbraw/zinc/45/21/57/568452157.db2.gz JDUOPDJVSUVFQV-QGZVFWFLSA-N 0 0 412.471 2.282 50 0 HEAARN CNC(=O)[C@H]1CN(C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c2ccccc2O1 ZINC000049604773 568452535 /nfs/dbraw/zinc/45/25/35/568452535.db2.gz DYULTNUQBQABTL-GOSISDBHSA-N 0 0 402.472 2.023 50 0 HEAARN C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)C1 ZINC000012234474 568454925 /nfs/dbraw/zinc/45/49/25/568454925.db2.gz ZYBNLQYWKQDCSC-LBPRGKRZSA-N 0 0 417.447 2.398 50 0 HEAARN Cn1c(SCC(=O)NCCc2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O ZINC000012236788 568455093 /nfs/dbraw/zinc/45/50/93/568455093.db2.gz MJHIILGBIMBPEC-UHFFFAOYSA-N 0 0 422.510 2.484 50 0 HEAARN COC(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 ZINC000005201732 568455443 /nfs/dbraw/zinc/45/54/43/568455443.db2.gz WQSGXVLYVBNQIK-OAHLLOKOSA-N 0 0 411.414 2.171 50 0 HEAARN O=C(Nc1ccc2c(ccn2CCN2CCOCC2)c1)[C@H]1CC(=O)N(CC2CC2)C1 ZINC000051420103 568456015 /nfs/dbraw/zinc/45/60/15/568456015.db2.gz GNFIYMBJKXDTOO-IBGZPJMESA-N 0 0 410.518 2.171 50 0 HEAARN CCc1c(C(=O)N2CCN(CCc3ccccc3)CC2)cnn1-c1ccc(OC)nn1 ZINC000024664658 568456364 /nfs/dbraw/zinc/45/63/64/568456364.db2.gz VZJDPQSSDJVAGM-UHFFFAOYSA-N 0 0 420.517 2.234 50 0 HEAARN C[C@@]12CCC(=O)N1[C@@H](C(=O)OCc1cc(=O)n3c4ccccc4sc3n1)CS2 ZINC000006788865 568459467 /nfs/dbraw/zinc/45/94/67/568459467.db2.gz BWTCDIRGPNDGQH-BFUOFWGJSA-N 0 0 415.496 2.406 50 0 HEAARN O=C(CCNC(=O)N1CCc2c3ccccc3[nH]c2C1)NC[C@@H](O)c1ccccc1 ZINC000012297003 568462520 /nfs/dbraw/zinc/46/25/20/568462520.db2.gz GTBZCCIIZSWRNR-OAQYLSRUSA-N 0 0 406.486 2.476 50 0 biogenic HEAARN Cn1c2nc3n(cc(-c4ccc(Cl)cc4)n3Cc3ccccn3)c2c(=O)n(C)c1=O ZINC000000720381 568466656 /nfs/dbraw/zinc/46/66/56/568466656.db2.gz KPQUCPQPYLXIJC-UHFFFAOYSA-N 0 0 420.860 2.450 50 0 HEAARN O=C(COc1ccc(-c2cc3ccccc3oc2=O)cc1)N[C@H]1C=CS(=O)(=O)C1 ZINC000012323547 568471407 /nfs/dbraw/zinc/47/14/07/568471407.db2.gz AZYQRXZYKDXRLA-INIZCTEOSA-N 0 0 411.435 2.266 50 0 HEAARN COc1cc2cc(C(=O)NCCC(=O)Nc3ccccn3)n(C)c2c(OC)c1OC ZINC000012324327 568471615 /nfs/dbraw/zinc/47/16/15/568471615.db2.gz YMKSUFKLGAUPNW-UHFFFAOYSA-N 0 0 412.446 2.358 50 0 HEAARN CCOc1ccc(N2C(=O)C[C@]3(C=C(C(=O)OCc4ccccc4)NN3)C2=O)cc1 ZINC000000811038 568491544 /nfs/dbraw/zinc/49/15/44/568491544.db2.gz KWJWEDYCTKHSGC-JOCHJYFZSA-N 0 0 407.426 2.180 50 0 HEAARN C[C@H](O)c1cc2n(n1)CCCN(Cc1ccc(OCCN3CCOCC3)cc1)C2 ZINC000219422940 568491742 /nfs/dbraw/zinc/49/17/42/568491742.db2.gz LHAQZFIPMPJJBR-SFHVURJKSA-N 0 0 400.523 2.053 50 0 HEAARN C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NCc1nnc2n1C[C@@H](C(F)(F)F)CC2 ZINC000390831722 568495876 /nfs/dbraw/zinc/49/58/76/568495876.db2.gz UJMIJPCZBRHHIE-QWRGUYRKSA-N 0 0 412.368 2.215 50 0 HEAARN COc1ccc(S(=O)(=O)NCCn2c3ncccc3nc2-c2ccncc2)cc1 ZINC000033252118 568511947 /nfs/dbraw/zinc/51/19/47/568511947.db2.gz AUIFYQUTRWNVOO-UHFFFAOYSA-N 0 0 409.471 2.480 50 0 HEAARN Cc1noc(Cn2cnc3c4cc(C)ccc4n(CC(=O)N4CCCCC4)c3c2=O)n1 ZINC000033281128 568513474 /nfs/dbraw/zinc/51/34/74/568513474.db2.gz FSFXDYZXGAHZMF-UHFFFAOYSA-N 0 0 420.473 2.412 50 0 HEAARN COCCn1cnc2ccc(NC(=O)[C@@H](C)N3Cc4ccccc4C3=O)cc2c1=O ZINC000223229441 568541770 /nfs/dbraw/zinc/54/17/70/568541770.db2.gz AOTGIMOHIRSSET-CQSZACIVSA-N 0 0 406.442 2.026 50 0 HEAARN COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(Cc2ccccc2C)CC1 ZINC000020109318 568588516 /nfs/dbraw/zinc/58/85/16/568588516.db2.gz QOOQWPBZILPHRE-UHFFFAOYSA-N 0 0 417.531 2.469 50 0 HEAARN COCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c(c1=O)SCC2 ZINC000020154953 568591102 /nfs/dbraw/zinc/59/11/02/568591102.db2.gz YAZUGJGLQIHASW-UHFFFAOYSA-N 0 0 419.528 2.471 50 0 HEAARN O=C(c1cnn(-c2ccccc2)n1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 ZINC000390829662 568591908 /nfs/dbraw/zinc/59/19/08/568591908.db2.gz FTHSGQRFJSYWMB-UHFFFAOYSA-N 0 0 410.499 2.487 50 0 HEAARN COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)c(OC)c1 ZINC000020181811 568593058 /nfs/dbraw/zinc/59/30/58/568593058.db2.gz FQTDFJNDQOCIIS-UHFFFAOYSA-N 0 0 405.476 2.138 50 0 HEAARN COc1ccc(NC(=O)C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1 ZINC000094992997 568593370 /nfs/dbraw/zinc/59/33/70/568593370.db2.gz DTLNNSNYRBOMJJ-UHFFFAOYSA-N 0 0 406.442 2.100 50 0 HEAARN O=C(NCCC1=CCCCC1)C(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1 ZINC000094993004 568593494 /nfs/dbraw/zinc/59/34/94/568593494.db2.gz WWDGNQDOEUIWKY-UHFFFAOYSA-N 0 0 408.502 2.459 50 0 HEAARN CCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2cc(NC(=O)CC(C)C)ccc21 ZINC000020215101 568594695 /nfs/dbraw/zinc/59/46/95/568594695.db2.gz AQGOHXVMZITHOG-UHFFFAOYSA-N 0 0 421.567 2.118 50 0 HEAARN COC(=O)c1sc2nc(SCC(=O)Nc3cccc(C)c3)n(N)c(=O)c2c1C ZINC000020237693 568595613 /nfs/dbraw/zinc/59/56/13/568595613.db2.gz AUROAVHZHWECIK-UHFFFAOYSA-N 0 0 418.500 2.306 50 0 HEAARN CCN1CCN(C(=O)C[S@](=O)Cc2nc(-c3ccc(OC)cc3)oc2C)CC1 ZINC000020241438 568595849 /nfs/dbraw/zinc/59/58/49/568595849.db2.gz DBMSXFXXYYCDRH-NDEPHWFRSA-N 0 0 405.520 2.071 50 0 aggregator HEAARN CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc21 ZINC000020287064 568596977 /nfs/dbraw/zinc/59/69/77/568596977.db2.gz OWSHOMCPFAZRGJ-UHFFFAOYSA-N 0 0 424.862 2.290 50 0 HEAARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccnc1)N(CCN1CCOCC1)C3=O ZINC000020308218 568598213 /nfs/dbraw/zinc/59/82/13/568598213.db2.gz PMFHTWBNSFOBJP-HXUWFJFHSA-N 0 0 405.454 2.374 50 0 HEAARN COc1cc2c(cc1OC)CN(CC(=O)N[C@H]1C[C@@H](C)N(c3ccccc3)C1=O)CC2 ZINC000095428361 568608299 /nfs/dbraw/zinc/60/82/99/568608299.db2.gz TVZUPKZOAQMTGP-UZLBHIALSA-N 0 0 423.513 2.372 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC(n2ccnn2)CC1 ZINC000095431508 568609174 /nfs/dbraw/zinc/60/91/74/568609174.db2.gz FGUNSVVNMTWOTP-UHFFFAOYSA-N 0 0 417.535 2.238 50 0 HEAARN CNC(=O)[C@H]1CN(C(=O)COC(=O)[C@H](C)Sc2ccccc2)c2ccccc2O1 ZINC000040023424 568609797 /nfs/dbraw/zinc/60/97/97/568609797.db2.gz LLIXDFGGSAVPPI-KBXCAEBGSA-N 0 0 414.483 2.251 50 0 HEAARN O=C(NCc1ccc(F)cc1)C1CCN(c2nnc(N3CCCC3=O)s2)CC1 ZINC000020466509 568610349 /nfs/dbraw/zinc/61/03/49/568610349.db2.gz AZRQQWOHIVVQQI-UHFFFAOYSA-N 0 0 403.483 2.337 50 0 HEAARN C[C@H]1C[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CCC1=O ZINC000095446997 568612153 /nfs/dbraw/zinc/61/21/53/568612153.db2.gz UMGTUUAOFAXXGY-QWHCGFSZSA-N 0 0 414.911 2.305 50 0 HEAARN O=C1COc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c(Cl)cc2N1 ZINC000020491817 568614595 /nfs/dbraw/zinc/61/45/95/568614595.db2.gz MWYAKDDNPSPZEV-UHFFFAOYSA-N 0 0 407.879 2.182 50 0 HEAARN CN1CCO[C@H]([C@H](NC(=O)CNC(=O)Cc2ccccc2)c2ccc(Cl)cc2)C1 ZINC000095451940 568615117 /nfs/dbraw/zinc/61/51/17/568615117.db2.gz YDYXDBOLJJIPGP-SIKLNZKXSA-N 0 0 415.921 2.187 50 0 HEAARN COC(=O)[C@]1(NCC(=O)N2CCc3ccccc32)CCCN(Cc2ccccc2)C1 ZINC000095454692 568616471 /nfs/dbraw/zinc/61/64/71/568616471.db2.gz IQVDGYMVGGDONE-DEOSSOPVSA-N 0 0 407.514 2.373 50 0 HEAARN O=c1[nH]c(N2CCC[C@H](c3nncn3C3CC3)C2)nc2c1cnn2-c1ccccc1 ZINC000095455200 568616690 /nfs/dbraw/zinc/61/66/90/568616690.db2.gz HHHHDZXVVJWNRC-AWEZNQCLSA-N 0 0 402.462 2.419 50 0 HEAARN CCOc1ccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)Nc2nccs2)cc1 ZINC000095456298 568617743 /nfs/dbraw/zinc/61/77/43/568617743.db2.gz UYMSNHPTXFTLCD-INIZCTEOSA-N 0 0 418.519 2.441 50 0 HEAARN C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)Cc1csc(N2CCNC2=O)n1 ZINC000095458828 568619276 /nfs/dbraw/zinc/61/92/76/568619276.db2.gz YEUIDQFPDHUOEL-STQMWFEESA-N 0 0 423.539 2.072 50 0 HEAARN COCC1(C)CCN(S(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)CC1 ZINC000095459502 568619553 /nfs/dbraw/zinc/61/95/53/568619553.db2.gz DRFLFLGOLQYIIF-UHFFFAOYSA-N 0 0 408.442 2.416 50 0 HEAARN CCn1cnnc1[C@H]1CCCN(C(=O)Nc2cc(C(=O)N(C)C)ccc2OC)C1 ZINC000095460897 568620453 /nfs/dbraw/zinc/62/04/53/568620453.db2.gz CGLUNZFBUDWWPC-HNNXBMFYSA-N 0 0 400.483 2.420 50 0 HEAARN Cc1nn(C(C)(C)C)c(=O)n1CC(=O)Nc1cccc(I)c1 ZINC000095464703 568622412 /nfs/dbraw/zinc/62/24/12/568622412.db2.gz HOFOBYPGEUHDBT-UHFFFAOYSA-N 0 0 414.247 2.352 50 0 HEAARN CN(C)c1nccc(CN(C)C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000095464840 568622690 /nfs/dbraw/zinc/62/26/90/568622690.db2.gz CBNGEZZTMWUAFO-UHFFFAOYSA-N 0 0 402.398 2.108 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCCC4)C3)cc2C[C@H]1C ZINC000020529252 568625893 /nfs/dbraw/zinc/62/58/93/568625893.db2.gz NPAMBNVGKQMTON-NVXWUHKLSA-N 0 0 419.547 2.007 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NC3CCCCC3)cc2C[C@@H]1C ZINC000020529383 568626047 /nfs/dbraw/zinc/62/60/47/568626047.db2.gz NCIHZZWYDWRNPU-AWEZNQCLSA-N 0 0 407.536 2.101 50 0 HEAARN O=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)N1CCO[C@H](c2ccccc2)C1 ZINC000095472675 568627743 /nfs/dbraw/zinc/62/77/43/568627743.db2.gz KQEIZPGCOOZGOY-UXHICEINSA-N 0 0 407.470 2.344 50 0 HEAARN COc1ccc(NC(C)=O)cc1NC(=O)C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O ZINC000095473886 568629123 /nfs/dbraw/zinc/62/91/23/568629123.db2.gz LVIFIQZXXXDNPP-SFHVURJKSA-N 0 0 424.457 2.350 50 0 HEAARN COc1ccc2nnc(CCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2n1 ZINC000095477966 568631472 /nfs/dbraw/zinc/63/14/72/568631472.db2.gz WCMYLXSAGUPDKD-UHFFFAOYSA-N 0 0 414.897 2.458 50 0 HEAARN Cc1cc(NC(=O)c2cccc(Nc3ncccn3)c2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000095480948 568633625 /nfs/dbraw/zinc/63/36/25/568633625.db2.gz ZMMJTVIEPPHKPI-INIZCTEOSA-N 0 0 412.475 2.337 50 0 HEAARN Cc1nc2ccccc2n1CCC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000225396322 568634061 /nfs/dbraw/zinc/63/40/61/568634061.db2.gz CMLRHOMURYTLGF-UHFFFAOYSA-N 0 0 400.504 2.302 50 0 HEAARN C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc2ccccc2c1 ZINC000095482683 568634658 /nfs/dbraw/zinc/63/46/58/568634658.db2.gz IULDCVOXWSOVCC-MRXNPFEDSA-N 0 0 404.474 2.489 50 0 HEAARN Cc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000095482521 568634722 /nfs/dbraw/zinc/63/47/22/568634722.db2.gz YZHZJDRSOXADST-QGZVFWFLSA-N 0 0 401.532 2.422 50 0 HEAARN COc1ccccc1N(CCC(N)=O)C(=O)CN(CC(F)F)C[C@@H]1CCC=CO1 ZINC000225408940 568635035 /nfs/dbraw/zinc/63/50/35/568635035.db2.gz WJUAOLVPRSAHPV-HNNXBMFYSA-N 0 0 411.449 2.163 50 0 HEAARN CNC(=O)c1ccn([C@@H]2CCCN(C(=O)CCc3nc(-c4cccs4)no3)C2)n1 ZINC000225417047 568635957 /nfs/dbraw/zinc/63/59/57/568635957.db2.gz BGTAXYILVRCTEN-CYBMUJFWSA-N 0 0 414.491 2.151 50 0 HEAARN Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCCN1CCOCC1)OC(C)(C)CC3 ZINC000020757184 568641434 /nfs/dbraw/zinc/64/14/34/568641434.db2.gz ZKMVSOPJJDGAKK-UHFFFAOYSA-N 0 0 414.502 2.196 50 0 biogenic HEAARN COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000020766376 568643193 /nfs/dbraw/zinc/64/31/93/568643193.db2.gz WWUGBQSNYFLPOV-UHFFFAOYSA-N 0 0 421.494 2.169 50 0 HEAARN COc1ccc(C(=O)N2CCN([C@H]3CCCN(Cc4ccccc4)C3=O)CC2)c(O)c1 ZINC000225564174 568651758 /nfs/dbraw/zinc/65/17/58/568651758.db2.gz LWIZTCPZXJUMEF-NRFANRHFSA-N 0 0 423.513 2.350 50 0 HEAARN C[C@@H]1CCCN(S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)C1 ZINC000020935828 568652352 /nfs/dbraw/zinc/65/23/52/568652352.db2.gz OFDODIHBVKXOHU-CYBMUJFWSA-N 0 0 417.462 2.438 50 0 HEAARN O=C([C@H]1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2ccccn2)CC1 ZINC000020942657 568652806 /nfs/dbraw/zinc/65/28/06/568652806.db2.gz ZSHSSPPYSAYUPC-KRWDZBQOSA-N 0 0 423.546 2.289 50 0 HEAARN Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)c1 ZINC000020994359 568656159 /nfs/dbraw/zinc/65/61/59/568656159.db2.gz YKWWXCSQJCDKSL-AWEZNQCLSA-N 0 0 415.471 2.469 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NC1CCCC1)N2C(C)=O ZINC000021023557 568658603 /nfs/dbraw/zinc/65/86/03/568658603.db2.gz NIYURJQBGKDPNZ-IBGZPJMESA-N 0 0 407.536 2.054 50 0 HEAARN Cc1ccsc1CCNC(=O)CCn1nc(C)c(S(=O)(=O)N2CCCC2)c1C ZINC000021029320 568659018 /nfs/dbraw/zinc/65/90/18/568659018.db2.gz PHLNPIAFQVLOOH-UHFFFAOYSA-N 0 0 424.592 2.403 50 0 HEAARN Cc1nn(CCC(=O)NCCCc2ccccc2)c(C)c1S(=O)(=O)N1CCCC1 ZINC000021028777 568659106 /nfs/dbraw/zinc/65/91/06/568659106.db2.gz SEGRYHOBBBPQEL-UHFFFAOYSA-N 0 0 418.563 2.424 50 0 HEAARN C[C@H](C(=O)N1CCCC1)N1CCN(Cc2nc3cc(Br)ccc3[nH]2)CC1 ZINC000095941569 568661925 /nfs/dbraw/zinc/66/19/25/568661925.db2.gz DHQBWJMARHUWLX-CQSZACIVSA-N 0 0 420.355 2.454 50 0 HEAARN CC(C)(C)c1cc(CN2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)no1 ZINC000225678664 568663582 /nfs/dbraw/zinc/66/35/82/568663582.db2.gz UGUJTFXSUOBIJW-UHFFFAOYSA-N 0 0 403.508 2.355 50 0 HEAARN COC[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)[C@H]1CCCO1 ZINC000225725016 568668387 /nfs/dbraw/zinc/66/83/87/568668387.db2.gz LQPLYPMMANAJHQ-VQTJNVASSA-N 0 0 418.515 2.436 50 0 HEAARN O[C@@H](COc1ccccc1)CN1CCN(Cc2ccc(Br)cn2)CC1 ZINC000095958410 568669696 /nfs/dbraw/zinc/66/96/96/568669696.db2.gz GCOSNYHDPNMCCU-GOSISDBHSA-N 0 0 406.324 2.402 50 0 HEAARN O=C(NC1CCCCC1)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1 ZINC000021150427 568672417 /nfs/dbraw/zinc/67/24/17/568672417.db2.gz MKWCSNMUFUVHAZ-UHFFFAOYSA-N 0 0 403.918 2.476 50 0 HEAARN Cc1c(NC(=O)NC2=NC(=O)CS2)sc2nc3n(c(=O)c12)CC[C@H](C)CC3 ZINC000021160945 568674459 /nfs/dbraw/zinc/67/44/59/568674459.db2.gz DQLBWPLLBLVFCF-MRVPVSSYSA-N 0 0 405.505 2.490 50 0 HEAARN CCCc1cc(=O)n2nc(N3CCC(C(=O)NCc4cccnc4)CC3)sc2n1 ZINC000021165676 568674708 /nfs/dbraw/zinc/67/47/08/568674708.db2.gz QJRFIIXJIVZRIU-UHFFFAOYSA-N 0 0 412.519 2.031 50 0 HEAARN CCOC(COCCNS(=O)(=O)c1ccc(F)cc1Br)OCC ZINC000225829894 568678703 /nfs/dbraw/zinc/67/87/03/568678703.db2.gz JIOAWFOYOAKUBP-UHFFFAOYSA-N 0 0 414.293 2.282 50 0 HEAARN COCC(=O)Nc1c[nH]nc1[C@H]1CCCN(C(=O)COc2cc(C)ccc2C)C1 ZINC000095998753 568679886 /nfs/dbraw/zinc/67/98/86/568679886.db2.gz AJWSHXZIZCHERX-INIZCTEOSA-N 0 0 400.479 2.396 50 0 HEAARN COCC(=O)Nc1c[nH]nc1[C@@H]1CCCN(C(=O)COc2c(C)cccc2C)C1 ZINC000095998758 568680381 /nfs/dbraw/zinc/68/03/81/568680381.db2.gz QTIGMSRUCIPFBI-MRXNPFEDSA-N 0 0 400.479 2.396 50 0 HEAARN Cn1cc(-c2nc([C@H]3COCCN3C(=O)Cc3ccc4c(c3)CCCC4)no2)cn1 ZINC000096001766 568681321 /nfs/dbraw/zinc/68/13/21/568681321.db2.gz HKDNCVQSKHTAMQ-LJQANCHMSA-N 0 0 407.474 2.492 50 0 HEAARN CC(=O)NCCN(C(=O)CCC(=O)c1ccc(F)cc1)[C@H](C)C(=O)OC(C)(C)C ZINC000096004666 568682402 /nfs/dbraw/zinc/68/24/02/568682402.db2.gz GZHKDEYEKBVSKQ-CQSZACIVSA-N 0 0 408.470 2.484 50 0 HEAARN CN(Cc1cnccn1)S(=O)(=O)[C@H]1CCCN(C(=O)c2cccc(Cl)c2)C1 ZINC000096005474 568682407 /nfs/dbraw/zinc/68/24/07/568682407.db2.gz NKXNUOYPKRAMMY-KRWDZBQOSA-N 0 0 408.911 2.196 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cnc2[nH]c(C)nc2c1 ZINC000096011688 568684179 /nfs/dbraw/zinc/68/41/79/568684179.db2.gz PAFWHDROYWJNCB-UHFFFAOYSA-N 0 0 413.503 2.500 50 0 HEAARN COC(=O)c1sccc1S(=O)(=O)N1CC[C@@]2(C1)CC(=O)c1ccccc1O2 ZINC000096025600 568686520 /nfs/dbraw/zinc/68/65/20/568686520.db2.gz BPIXGPQGGZZWPP-SFHVURJKSA-N 0 0 407.469 2.333 50 0 HEAARN Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@H](O)c3ccc(C(F)(F)F)cc3)cc21 ZINC000096025940 568686524 /nfs/dbraw/zinc/68/65/24/568686524.db2.gz HPTAHTPWBSRLNG-AWEZNQCLSA-N 0 0 416.377 2.162 50 0 HEAARN CN(C)CCN(C(=O)/C=C\c1ccc(Br)s1)[C@H]1CCS(=O)(=O)C1 ZINC000096054740 568687271 /nfs/dbraw/zinc/68/72/71/568687271.db2.gz VOMNMPJKHPTBCN-RNZFLTOJSA-N 0 0 421.382 2.101 50 0 HEAARN O=S(=O)(NCCn1ccnc1-c1ncccn1)c1ccc(OC(F)(F)F)cc1 ZINC000096103922 568692216 /nfs/dbraw/zinc/69/22/16/568692216.db2.gz TYWOIPVIHDABRN-UHFFFAOYSA-N 0 0 413.381 2.217 50 0 HEAARN COc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1F ZINC000096104446 568692366 /nfs/dbraw/zinc/69/23/66/568692366.db2.gz ZHDMKLXAVVJNNE-UHFFFAOYSA-N 0 0 419.883 2.335 50 0 HEAARN O=C(Nc1cc2ccccc2oc1=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1 ZINC000096105229 568692605 /nfs/dbraw/zinc/69/26/05/568692605.db2.gz XSVDBTFRLHTVNU-UHFFFAOYSA-N 0 0 417.429 2.019 50 0 HEAARN CCOC(=O)N1CCc2nn(CC(=O)Nc3ccc(C(F)(F)F)cc3)c(=O)cc2C1 ZINC000096105734 568693031 /nfs/dbraw/zinc/69/30/31/568693031.db2.gz KZIXDNNELVFJPC-UHFFFAOYSA-N 0 0 424.379 2.415 50 0 HEAARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3ccc(OC)cc3OC)C2=O)cc1 ZINC000096115064 568694671 /nfs/dbraw/zinc/69/46/71/568694671.db2.gz AAQUVMWFJLWASL-KRWDZBQOSA-N 0 0 413.430 2.162 50 0 biogenic HEAARN O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)N1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000096115747 568695590 /nfs/dbraw/zinc/69/55/90/568695590.db2.gz BUCLJIIIJXQQIS-LJQANCHMSA-N 0 0 406.417 2.333 50 0 biogenic HEAARN COc1cccc2c1ccn2CCNC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O ZINC000096116198 568695734 /nfs/dbraw/zinc/69/57/34/568695734.db2.gz LECYTICAYNLMDU-SFHVURJKSA-N 0 0 420.469 2.297 50 0 biogenic HEAARN C[C@H](O)CNC(=O)Cn1c2ccccc2c2c1-c1nc3ccccc3c(=O)n1CC2 ZINC000096116343 568695929 /nfs/dbraw/zinc/69/59/29/568695929.db2.gz DEASGQIHHGBVEY-AWEZNQCLSA-N 0 0 402.454 2.071 50 0 biogenic HEAARN COc1ccc(N2CCC[C@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)nn1 ZINC000096118076 568697573 /nfs/dbraw/zinc/69/75/73/568697573.db2.gz RKPVHPBBJAAMNL-KRWDZBQOSA-N 0 0 411.506 2.059 50 0 HEAARN O=C(NCCc1nc2ccccc2[nH]1)c1cc(Br)ccc1-n1cnnn1 ZINC000096118283 568697719 /nfs/dbraw/zinc/69/77/19/568697719.db2.gz KXZYGDGPSOWDRE-UHFFFAOYSA-N 0 0 412.251 2.274 50 0 HEAARN Cn1cc(CNC(=O)C[C@@H]2NC(=O)N(CCc3cccc(F)c3)C2=O)c2ccccc21 ZINC000226847911 568698340 /nfs/dbraw/zinc/69/83/40/568698340.db2.gz WEKYJSTZBTTXGA-IBGZPJMESA-N 0 0 422.460 2.487 50 0 HEAARN CCc1nc2ccc(C(=O)N3CCC(S(=O)(=O)c4nncn4C)CC3)cc2s1 ZINC000096121834 568699950 /nfs/dbraw/zinc/69/99/50/568699950.db2.gz NDHYHHYJFHSEAX-UHFFFAOYSA-N 0 0 419.532 2.066 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000096125605 568701304 /nfs/dbraw/zinc/70/13/04/568701304.db2.gz LLESRLFUSKXXRE-RXVVDRJESA-N 0 0 406.548 2.241 50 0 HEAARN C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccc(Cl)cc3)CC2)C1 ZINC000096126939 568701625 /nfs/dbraw/zinc/70/16/25/568701625.db2.gz SLRFGBXWBGTYND-QZTJIDSGSA-N 0 0 420.985 2.078 50 0 HEAARN CN1C(=O)CO[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 ZINC000096182872 568702805 /nfs/dbraw/zinc/70/28/05/568702805.db2.gz AVUXUTQRODOWGT-FCHUYYIVSA-N 0 0 411.477 2.068 50 0 HEAARN Cn1cccc1CNC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O ZINC000096221284 568704895 /nfs/dbraw/zinc/70/48/95/568704895.db2.gz BTPZHWNVZWRZBN-IBGZPJMESA-N 0 0 407.474 2.066 50 0 biogenic HEAARN COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCc3ccccc3)C2=O)cc1OC ZINC000096222075 568705536 /nfs/dbraw/zinc/70/55/36/568705536.db2.gz IEKKWPLAVCALBC-KRWDZBQOSA-N 0 0 411.458 2.221 50 0 biogenic HEAARN COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccs4)nc(C)n3n2)cc1 ZINC000021525917 568709423 /nfs/dbraw/zinc/70/94/23/568709423.db2.gz LBOYBCZTWRXQAJ-UHFFFAOYSA-N 0 0 409.471 2.253 50 0 HEAARN C[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000018521390 568710443 /nfs/dbraw/zinc/71/04/43/568710443.db2.gz LGYIRDJARNKGIF-WCBMZHEXSA-N 0 0 423.347 2.162 50 0 HEAARN COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c1 ZINC000021532027 568711251 /nfs/dbraw/zinc/71/12/51/568711251.db2.gz VQYOZFXEMYWMKL-UHFFFAOYSA-N 0 0 417.487 2.229 50 0 HEAARN CN(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000021532071 568711378 /nfs/dbraw/zinc/71/13/78/568711378.db2.gz QDTZOACLWZYRMU-UHFFFAOYSA-N 0 0 423.441 2.499 50 0 HEAARN COc1ccc(CCNC(=O)CCC(=O)N2CCCn3nc(C)cc32)cc1OC ZINC000021532682 568711387 /nfs/dbraw/zinc/71/13/87/568711387.db2.gz ZECSQCZTZWCAIY-UHFFFAOYSA-N 0 0 400.479 2.085 50 0 HEAARN Cc1cc(C)cc(-n2ccn3c(CCC(=O)NCc4ccccn4)nnc3c2=O)c1 ZINC000021540487 568713718 /nfs/dbraw/zinc/71/37/18/568713718.db2.gz HGYSQZVSZOHVKH-UHFFFAOYSA-N 0 0 402.458 2.141 50 0 HEAARN CN(C)C(=O)N1CCC[C@H](C(=O)N2CC[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1 ZINC000229858038 568715498 /nfs/dbraw/zinc/71/54/98/568715498.db2.gz XJDZHVLBQALZKU-BBWFWOEESA-N 0 0 408.543 2.380 50 0 HEAARN CC(C)N1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C1=O ZINC000229906326 568715791 /nfs/dbraw/zinc/71/57/91/568715791.db2.gz ATNAGVJKVSAUAR-GBXCKJPGSA-N 0 0 418.497 2.411 50 0 HEAARN CCCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000005781621 568718480 /nfs/dbraw/zinc/71/84/80/568718480.db2.gz BEAXBOCQGKVPOU-UHFFFAOYSA-N 0 0 404.488 2.016 50 0 HEAARN O=C(Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1)Nc1ccc2c(c1)OCCO2 ZINC000012440062 568723270 /nfs/dbraw/zinc/72/32/70/568723270.db2.gz ORFPUQIZJJUHGK-UHFFFAOYSA-N 0 0 412.427 2.036 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(C)n(C)n3)o2)cc1 ZINC000012442998 568725085 /nfs/dbraw/zinc/72/50/85/568725085.db2.gz WNGSGDIJQOYZQR-UHFFFAOYSA-N 0 0 418.479 2.061 50 0 HEAARN Cc1ccc2c(c1)c(=O)n(-c1ccc(F)cc1)c(=O)n2CC(=O)NCc1cccnc1 ZINC000096318286 568727302 /nfs/dbraw/zinc/72/73/02/568727302.db2.gz DQDCNWNYYKWZQH-UHFFFAOYSA-N 0 0 418.428 2.311 50 0 HEAARN COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1 ZINC000096321902 568729599 /nfs/dbraw/zinc/72/95/99/568729599.db2.gz LUXMEDLGYIHCCA-UHFFFAOYSA-N 0 0 419.528 2.120 50 0 HEAARN CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(CC)c3C)CC2)cc1 ZINC000096323327 568731668 /nfs/dbraw/zinc/73/16/68/568731668.db2.gz RHKLGNRLMBAFOR-UHFFFAOYSA-N 0 0 420.535 2.065 50 0 HEAARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccccc2F)CC1 ZINC000096323403 568731906 /nfs/dbraw/zinc/73/19/06/568731906.db2.gz UXDYZKHUUJUMKP-UHFFFAOYSA-N 0 0 422.526 2.296 50 0 HEAARN CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)NCc2cccc(OC)c2)C1=O ZINC000005797904 568734502 /nfs/dbraw/zinc/73/45/02/568734502.db2.gz OLAFONAWSRIIJS-JOCHJYFZSA-N 0 0 411.458 2.177 50 0 HEAARN COc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)cc1OC ZINC000096324877 568734512 /nfs/dbraw/zinc/73/45/12/568734512.db2.gz IMWAQTRVRAMTBL-UHFFFAOYSA-N 0 0 421.457 2.087 50 0 HEAARN Cc1nnc(NC(=O)[C@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc43)C2)s1 ZINC000096345655 568737637 /nfs/dbraw/zinc/73/76/37/568737637.db2.gz YZTQSJNVRMLBBP-QMMMGPOBSA-N 0 0 421.280 2.477 50 0 HEAARN Cc1ccc2nc3c(cc(C(=O)N4CCN(Cc5ccccc5)CC4)n3C)c(=O)n2c1 ZINC000096347418 568738025 /nfs/dbraw/zinc/73/80/25/568738025.db2.gz DWYXIXYWDUPGBO-UHFFFAOYSA-N 0 0 415.497 2.453 50 0 HEAARN CCc1ccc(N2C(=O)CN(CCc3ccccc3F)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000096355824 568738557 /nfs/dbraw/zinc/73/85/57/568738557.db2.gz AMXVUDSWJMONBI-LEWJYISDSA-N 0 0 416.518 2.445 50 0 HEAARN Cc1[nH]c(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1-c1nc(C2CC2)no1 ZINC000096379852 568741614 /nfs/dbraw/zinc/74/16/14/568741614.db2.gz MSWCNNRDUGQOIZ-UHFFFAOYSA-N 0 0 408.480 2.087 50 0 biogenic HEAARN COc1ccccc1CNC(=O)c1nc2nc(C)cc(C)c2c(N2CCOCC2)n1 ZINC000096396771 568745295 /nfs/dbraw/zinc/74/52/95/568745295.db2.gz VICAEPCZNFIXLG-UHFFFAOYSA-N 0 0 407.474 2.417 50 0 HEAARN CCOC(=O)C1=C(COC(=O)Cc2ccccc2F)NC(=O)N[C@H]1c1ccco1 ZINC000019013150 568746420 /nfs/dbraw/zinc/74/64/20/568746420.db2.gz FNGSKNKPWQAQEZ-SFHVURJKSA-N 0 0 402.378 2.376 50 0 HEAARN CC(=O)N[C@H](CC(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21)c1ccc(C)cc1 ZINC000021709950 568748375 /nfs/dbraw/zinc/74/83/75/568748375.db2.gz QNIBZJUXLBAMFJ-WIYYLYMNSA-N 0 0 409.486 2.445 50 0 HEAARN Cc1ccc(NC(=O)Cn2c3cn(C)nc3c(=O)n(Cc3ccc(F)cc3)c2=O)cc1 ZINC000021713845 568748747 /nfs/dbraw/zinc/74/87/47/568748747.db2.gz KKEFKZDXXMRRSI-UHFFFAOYSA-N 0 0 421.432 2.031 50 0 HEAARN O=C(NCc1ccc2c(c1)OCO2)c1nc(-n2cnnc2)ccc1Br ZINC000021721303 568750642 /nfs/dbraw/zinc/75/06/42/568750642.db2.gz XHKJJQKFFXDMMU-UHFFFAOYSA-N 0 0 402.208 2.084 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)c2cccn3c2nnc3-c2ccccc2F)cc1 ZINC000021723709 568750976 /nfs/dbraw/zinc/75/09/76/568750976.db2.gz TZCYGKWCBHYCRI-UHFFFAOYSA-N 0 0 411.418 2.435 50 0 HEAARN Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)c1 ZINC000019078094 568751109 /nfs/dbraw/zinc/75/11/09/568751109.db2.gz DVQWVTZDJPFQTL-UHFFFAOYSA-N 0 0 402.501 2.146 50 0 HEAARN Cc1ccc([C@H](CN2CCOCC2)NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000019079090 568751986 /nfs/dbraw/zinc/75/19/86/568751986.db2.gz HIADXKFVHYDXTN-KRWDZBQOSA-N 0 0 418.544 2.352 50 0 HEAARN CN(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1cccc2nsnc21 ZINC000019079407 568752456 /nfs/dbraw/zinc/75/24/56/568752456.db2.gz PPTVLAQTLKRYQL-UHFFFAOYSA-N 0 0 402.501 2.404 50 0 HEAARN COC(=O)c1cc(NC(=O)CSc2nnc3ccccn32)cc(C(=O)OC)c1 ZINC000000939374 568752566 /nfs/dbraw/zinc/75/25/66/568752566.db2.gz PJAUMGVFEBYBAD-UHFFFAOYSA-N 0 0 400.416 2.033 50 0 HEAARN Cc1nc2[nH]c(NCc3ccc(Cl)cc3)nn2c(=O)c1CCC(=O)NC(C)C ZINC000021804024 568754416 /nfs/dbraw/zinc/75/44/16/568754416.db2.gz HYGRCEVVBQRNTE-UHFFFAOYSA-N 0 0 402.886 2.449 50 0 HEAARN CN1c2ccccc2[C@@H](c2c(-c3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000086077046 568756141 /nfs/dbraw/zinc/75/61/41/568756141.db2.gz KZJWGKGPVUYMCK-INIZCTEOSA-N 0 0 400.438 2.341 50 0 HEAARN CN1C(=O)c2cc(C(=O)NC3CCCC3)nn2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021875278 568756682 /nfs/dbraw/zinc/75/66/82/568756682.db2.gz LFNARAVIIUNKHE-JOCHJYFZSA-N 0 0 415.538 2.239 50 0 HEAARN CC(C)(NC(=O)N1CCOCC1)c1cccc(C(C)(C)NC(=O)N2CCOCC2)c1 ZINC000000952008 568757242 /nfs/dbraw/zinc/75/72/42/568757242.db2.gz UEGWFDMCEAIRSE-UHFFFAOYSA-N 0 0 418.538 2.240 50 0 HEAARN Cc1ccccc1CNC(=O)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1 ZINC000021881824 568757281 /nfs/dbraw/zinc/75/72/81/568757281.db2.gz FCNAMSPKZQGWDZ-UHFFFAOYSA-N 0 0 400.438 2.372 50 0 HEAARN Cc1nc(-c2cccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)c2)no1 ZINC000021884961 568758302 /nfs/dbraw/zinc/75/83/02/568758302.db2.gz ZXLHHMDWPDUXRV-INIZCTEOSA-N 0 0 420.425 2.443 50 0 HEAARN CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccc(Cl)cc1 ZINC000021887641 568758846 /nfs/dbraw/zinc/75/88/46/568758846.db2.gz IRNRAGACAFLYJU-UHFFFAOYSA-N 0 0 412.895 2.336 50 0 biogenic HEAARN CS(=O)(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1OS(C)(=O)=O ZINC000096562088 568760068 /nfs/dbraw/zinc/76/00/68/568760068.db2.gz GDRLZKBLPFQYGH-UHFFFAOYSA-N 0 0 404.849 2.248 50 0 HEAARN COc1ccc(CNc2nc(NCCCN3CCOCC3)nc3c2cnn3C)cc1 ZINC000021929404 568761533 /nfs/dbraw/zinc/76/15/33/568761533.db2.gz RDMDDTPYDCXMNK-UHFFFAOYSA-N 0 0 411.510 2.118 50 0 HEAARN O=C(CCNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCCC1 ZINC000025254151 568761696 /nfs/dbraw/zinc/76/16/96/568761696.db2.gz UJZFDVXLXFYHPT-UHFFFAOYSA-N 0 0 419.478 2.369 50 0 HEAARN CCN1CCN([C@@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NC2CCCCC2)CC1 ZINC000022460023 568768111 /nfs/dbraw/zinc/76/81/11/568768111.db2.gz TZYWEABBBFIBJV-VQIMIIECSA-N 0 0 406.596 2.380 50 0 HEAARN Cn1c2nc(OCc3cccnc3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000001086408 568768312 /nfs/dbraw/zinc/76/83/12/568768312.db2.gz ZXAIVJORYUUXRP-UHFFFAOYSA-N 0 0 411.849 2.109 50 0 HEAARN COC(=O)c1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1 ZINC000001141724 568773028 /nfs/dbraw/zinc/77/30/28/568773028.db2.gz SKWSHQWJSPFZFX-BOPFTXTBSA-N 0 0 421.434 2.078 50 0 HEAARN O=C1CN(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000055408531 568774280 /nfs/dbraw/zinc/77/42/80/568774280.db2.gz SOONKYXJWZSBBD-ZWKOTPCHSA-N 0 0 408.882 2.494 50 0 HEAARN Cc1nn(-c2ccccn2)c(C)c1CCNS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000225583410 568774656 /nfs/dbraw/zinc/77/46/56/568774656.db2.gz GVLGVGCOEVZRBD-UHFFFAOYSA-N 0 0 414.487 2.176 50 0 HEAARN O=C(NC[C@H](c1ccsc1)N1CCC1)C(=O)Nc1cc2c3c(c1)CCCN3C(=O)C2 ZINC000225595794 568775686 /nfs/dbraw/zinc/77/56/86/568775686.db2.gz RJPJLYZZILDALN-GOSISDBHSA-N 0 0 424.526 2.085 50 0 HEAARN CC[C@@](C)(C(=O)NC1CCCC1)N(C(=O)C[C@@H]1NC(=O)NC1=O)c1ccc(C)cc1 ZINC000002494341 568776251 /nfs/dbraw/zinc/77/62/51/568776251.db2.gz IIGCUMQYEWJQSS-JTSKRJEESA-N 0 0 414.506 2.154 50 0 HEAARN Cn1cc([C@@H](O)CNC(=O)CCc2ccc(S(C)(=O)=O)cc2)c2ccccc21 ZINC000225621287 568776843 /nfs/dbraw/zinc/77/68/43/568776843.db2.gz SDNHVIGLTAYBPO-FQEVSTJZSA-N 0 0 400.500 2.364 50 0 HEAARN CC1(C)Cc2cccc(OCC(=O)N[C@@H]3C[C@@H]4C(=O)Nc5ccccc5N4C3)c2O1 ZINC000225628089 568777058 /nfs/dbraw/zinc/77/70/58/568777058.db2.gz NHZGWNYPOYQRPD-CRAIPNDOSA-N 0 0 407.470 2.495 50 0 HEAARN C[C@H](Oc1ccc2c(c1)OCO2)C(=O)N1CC(n2cc(COc3ccccc3)nn2)C1 ZINC000225628689 568777161 /nfs/dbraw/zinc/77/71/61/568777161.db2.gz HKCVDWNKXSAPOH-HNNXBMFYSA-N 0 0 422.441 2.437 50 0 HEAARN CS(=O)(=O)c1ccc(CCC(=O)NCC2CCN(c3cccnc3)CC2)cc1 ZINC000225655705 568778303 /nfs/dbraw/zinc/77/83/03/568778303.db2.gz VSRYUMAUINAQHO-UHFFFAOYSA-N 0 0 401.532 2.451 50 0 HEAARN COc1ccc(-c2ccc(S(=O)(=O)N3CC[C@@H](N4C(=O)COC4=O)C3)cc2)cc1 ZINC000225704077 568779284 /nfs/dbraw/zinc/77/92/84/568779284.db2.gz FTMUQUQROBDZKN-MRXNPFEDSA-N 0 0 416.455 2.104 50 0 HEAARN C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 ZINC000056017852 568785042 /nfs/dbraw/zinc/78/50/42/568785042.db2.gz YWHKJKJSKUDYBV-CRAIPNDOSA-N 0 0 400.500 2.387 50 0 HEAARN Cc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)no1 ZINC000002619609 568786874 /nfs/dbraw/zinc/78/68/74/568786874.db2.gz RCEXHDFBLZNXDU-INIZCTEOSA-N 0 0 407.224 2.151 50 0 HEAARN COc1cc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc(OC)c1 ZINC000002623999 568788700 /nfs/dbraw/zinc/78/87/00/568788700.db2.gz WBCIPPUXHNCASY-JOCHJYFZSA-N 0 0 409.442 2.426 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)C1 ZINC000002624693 568788924 /nfs/dbraw/zinc/78/89/24/568788924.db2.gz WLZZXROTYZJZBQ-HNNXBMFYSA-N 0 0 410.426 2.491 50 0 HEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(OC)cc1OC ZINC000002626698 568789439 /nfs/dbraw/zinc/78/94/39/568789439.db2.gz XTPOGVIYODSBGC-SFHVURJKSA-N 0 0 404.488 2.419 50 0 HEAARN O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)NCCc1ccc(F)cc1 ZINC000002627995 568789805 /nfs/dbraw/zinc/78/98/05/568789805.db2.gz SZZWGNWDPLUALE-IBGZPJMESA-N 0 0 408.433 2.129 50 0 HEAARN CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)c1 ZINC000002634907 568791838 /nfs/dbraw/zinc/79/18/38/568791838.db2.gz PVUCHHKDIBRARC-UHFFFAOYSA-N 0 0 416.377 2.409 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(C)s2)c1C ZINC000002637483 568792602 /nfs/dbraw/zinc/79/26/02/568792602.db2.gz JJQITTZKNTZBOX-UHFFFAOYSA-N 0 0 406.460 2.334 50 0 HEAARN CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000002640958 568793698 /nfs/dbraw/zinc/79/36/98/568793698.db2.gz WLUZKJQESOLYAL-CQSZACIVSA-N 0 0 418.471 2.324 50 0 HEAARN CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)C2=O ZINC000002653559 568797211 /nfs/dbraw/zinc/79/72/11/568797211.db2.gz MAVMUFXNQDGGMX-UHFFFAOYSA-N 0 0 400.479 2.251 50 0 HEAARN O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)cn1 ZINC000002655353 568797761 /nfs/dbraw/zinc/79/77/61/568797761.db2.gz NWXCYAHKQUTANH-UHFFFAOYSA-N 0 0 423.878 2.315 50 0 HEAARN O=C1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC(=O)N1CCc1ccccc1 ZINC000002913851 568816035 /nfs/dbraw/zinc/81/60/35/568816035.db2.gz HCYNFTVLMMWOSG-UHFFFAOYSA-N 0 0 410.854 2.081 50 0 HEAARN CCOCCn1cnc2sc(C(=O)N3CCC(C(=O)OCC)CC3)c(C)c2c1=O ZINC000002923279 568816940 /nfs/dbraw/zinc/81/69/40/568816940.db2.gz NYAIASMDABHNSI-UHFFFAOYSA-N 0 0 421.519 2.218 50 0 HEAARN CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000002939046 568818936 /nfs/dbraw/zinc/81/89/36/568818936.db2.gz IBOGJJSAKPRBHW-GOSISDBHSA-N 0 0 420.531 2.428 50 0 HEAARN Cc1ccc(Oc2cccc(C(=O)NCCNc3cc(-n4cccn4)ncn3)c2)nn1 ZINC000056906660 568821040 /nfs/dbraw/zinc/82/10/40/568821040.db2.gz FUKMSUXLUQNBOE-UHFFFAOYSA-N 0 0 416.445 2.395 50 0 HEAARN COc1ccc(Nc2cc(C)nc(NCCNC(=O)COc3nccc(C)n3)n2)cc1 ZINC000056907067 568821058 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CCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)C(=O)N(CC)C1=O ZINC000005878598 568827756 /nfs/dbraw/zinc/82/77/56/568827756.db2.gz YIUOXRVXCCJLCC-UHFFFAOYSA-N 0 0 401.341 2.243 50 0 HEAARN COc1cccc(C(=O)NCC(=O)O[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)c1 ZINC000005889658 568827919 /nfs/dbraw/zinc/82/79/19/568827919.db2.gz QEUYPPJOYVNZFP-KWJFTMPMSA-N 0 0 414.502 2.442 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 ZINC000005883296 568828106 /nfs/dbraw/zinc/82/81/06/568828106.db2.gz ASENKOKIMLSMFL-UHFFFAOYSA-N 0 0 411.505 2.005 50 0 HEAARN Cc1cc(CNC(=O)COc2nn(-c3ccccc3)cc2Br)nn1C ZINC000227151675 568828168 /nfs/dbraw/zinc/82/81/68/568828168.db2.gz ZHBZCUNQJFHEBD-UHFFFAOYSA-N 0 0 404.268 2.372 50 0 HEAARN CCS(=O)(=O)Nc1cccc(C(=O)NCCNC(=O)c2ccc(Cl)cc2)c1 ZINC000029653692 568828525 /nfs/dbraw/zinc/82/85/25/568828525.db2.gz SMUIFPVJGHJVFF-UHFFFAOYSA-N 0 0 409.895 2.261 50 0 HEAARN CCOc1cc2[nH]c(=O)n(CCC(=O)N3CCCCCC3)c(=O)c2cc1OCC ZINC000002952514 568829520 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COC(=O)C[C@@H](c1cnn2cccnc12)c1oc(CN2CCCCC2)cc(=O)c1O ZINC000218231350 568928494 /nfs/dbraw/zinc/92/84/94/568928494.db2.gz CFERJZCQSCFNJW-HNNXBMFYSA-N 0 0 412.446 2.069 50 0 HEAARN Cc1ccc(-c2csc3ncn(CC(=O)N4CCC[C@@H](C(N)=O)C4)c(=O)c23)s1 ZINC000031753249 568930296 /nfs/dbraw/zinc/93/02/96/568930296.db2.gz BXTJUXLQOXAWHU-GFCCVEGCSA-N 0 0 416.528 2.219 50 0 HEAARN CCn1cc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)cc3n2)c(C)n1 ZINC000002730564 568931623 /nfs/dbraw/zinc/93/16/23/568931623.db2.gz QTPDUSBKZYZLKP-UHFFFAOYSA-N 0 0 408.384 2.412 50 0 HEAARN Cc1cc(NC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3ccccc32)n(-c2ccccn2)n1 ZINC000003999812 568932002 /nfs/dbraw/zinc/93/20/02/568932002.db2.gz NWYOMGPTTCCERB-HRAATJIYSA-N 0 0 417.425 2.374 50 0 biogenic HEAARN COC(=O)CCNC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1 ZINC000031810816 568932408 /nfs/dbraw/zinc/93/24/08/568932408.db2.gz IAUZLKLAOKNAED-INIZCTEOSA-N 0 0 407.268 2.392 50 0 HEAARN CCN(CC)C(=O)CS(=O)(=O)CC(=O)Nc1cc(OC)c(Cl)cc1Cl ZINC000004013225 568933428 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50 0 HEAARN Cc1cccc(NC(=O)CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1C ZINC000012757821 568943270 /nfs/dbraw/zinc/94/32/70/568943270.db2.gz WGYRXOFQTXKLFH-UHFFFAOYSA-N 0 0 415.515 2.456 50 0 HEAARN COc1cc(CNC(=O)CN(C)CC(=O)NC(C)C)ccc1OCc1ccccc1 ZINC000015520056 568945199 /nfs/dbraw/zinc/94/51/99/568945199.db2.gz OVFCUPWZUNKEBT-UHFFFAOYSA-N 0 0 413.518 2.347 50 0 HEAARN CC[C@@H](C)NC(=O)CN(CC(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(Cl)s1 ZINC000012764974 568947974 /nfs/dbraw/zinc/94/79/74/568947974.db2.gz OGYIMHOLXZNWQB-TXEJJXNPSA-N 0 0 423.988 2.222 50 0 HEAARN CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C(=O)NC1CCN(C(=O)c4ccco4)CC1)(C3)C2 ZINC000012766031 568948192 /nfs/dbraw/zinc/94/81/92/568948192.db2.gz JNBNDTHAZARZFG-WDXRGRCHSA-N 0 0 413.518 2.476 50 0 HEAARN O=C(N[C@@H]1C2CN3CC1(c1ccccc1)CN(C2)CC3)c1cccc2c1CCC2=O ZINC000670460684 568949130 /nfs/dbraw/zinc/94/91/30/568949130.db2.gz DULDTFCIOOFCBD-AWBGBBLSSA-N 0 0 401.510 2.113 50 0 HEAARN O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc(C(=O)N2CCOCC2)cc1 ZINC000670461246 568951331 /nfs/dbraw/zinc/95/13/31/568951331.db2.gz GKRPOXXCLQKECI-UHFFFAOYSA-N 0 0 404.470 2.317 50 0 HEAARN COC(=O)c1c(C)[nH]c(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1C ZINC000012772220 568952357 /nfs/dbraw/zinc/95/23/57/568952357.db2.gz VVYMSEHCNXPQDZ-KRWDZBQOSA-N 0 0 403.454 2.361 50 0 HEAARN CC(C)NC(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1 ZINC000084620613 568953410 /nfs/dbraw/zinc/95/34/10/568953410.db2.gz VWZSYDUEKQSEDL-BQFCYCMXSA-N 0 0 404.536 2.489 50 0 HEAARN CCOCCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccccc2CC)n(C)c1=O ZINC000004250800 568954974 /nfs/dbraw/zinc/95/49/74/568954974.db2.gz QMSPEZBJDVFIHG-UHFFFAOYSA-N 0 0 409.490 2.354 50 0 HEAARN C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@H](C(N)=O)c1cccc(Br)c1 ZINC000084678377 568955536 /nfs/dbraw/zinc/95/55/36/568955536.db2.gz JCLGMRLEWMVFLS-CIISACIHSA-N 0 0 405.248 2.320 50 0 HEAARN Cc1cccc(NC(=O)CN2CCN(C(=O)CCNC(=O)c3ccccc3)CC2)c1C ZINC000012778216 568956016 /nfs/dbraw/zinc/95/60/16/568956016.db2.gz VMWFTLWYRAXRQN-UHFFFAOYSA-N 0 0 422.529 2.206 50 0 HEAARN O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccc2c(c1)OCCO2 ZINC000004270261 568956621 /nfs/dbraw/zinc/95/66/21/568956621.db2.gz VQUMTYDQERJIRD-UHFFFAOYSA-N 0 0 409.427 2.363 50 0 HEAARN COc1cccc(CNC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1 ZINC000004285320 568959302 /nfs/dbraw/zinc/95/93/02/568959302.db2.gz OKSIORIEWRJZFN-UHFFFAOYSA-N 0 0 405.472 2.027 50 0 HEAARN CS(=O)(=O)c1ccccc1C(=O)OCc1cc(=O)n2c(n1)sc1c2CCCC1 ZINC000012785654 568959874 /nfs/dbraw/zinc/95/98/74/568959874.db2.gz QYYKYIPVIIEQGZ-UHFFFAOYSA-N 0 0 418.496 2.395 50 0 HEAARN Cc1cc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)n(-c2ccccc2)n1 ZINC000015673594 568962781 /nfs/dbraw/zinc/96/27/81/568962781.db2.gz HRRKPFKKJPZXIR-UHFFFAOYSA-N 0 0 411.443 2.276 50 0 HEAARN C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccccc1F ZINC000007977929 568963220 /nfs/dbraw/zinc/96/32/20/568963220.db2.gz VWBNJQSLICWUHN-SECBINFHSA-N 0 0 400.815 2.311 50 0 HEAARN CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccccc2F)c1 ZINC000007979820 568963552 /nfs/dbraw/zinc/96/35/52/568963552.db2.gz FCPHFJPLDHHGIR-UHFFFAOYSA-N 0 0 407.467 2.271 50 0 HEAARN COC(=O)c1ccc(COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)o1 ZINC000007981959 568963887 /nfs/dbraw/zinc/96/38/87/568963887.db2.gz DHUYVECLRBRRJO-FKIZINRSSA-N 0 0 406.435 2.246 50 0 HEAARN CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1 ZINC000005005273 568964962 /nfs/dbraw/zinc/96/49/62/568964962.db2.gz LTABUOJJFCDFSO-MRXNPFEDSA-N 0 0 420.535 2.475 50 0 HEAARN COc1ccc(CN2CCN(C(=O)c3cc(C4CC4)n[nH]3)CC2)c(OC)c1OC ZINC000015679334 568966270 /nfs/dbraw/zinc/96/62/70/568966270.db2.gz LHKBCIKPEKMQEQ-UHFFFAOYSA-N 0 0 400.479 2.271 50 0 HEAARN CC[NH+]1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCc1ccc(OC)cc1OC ZINC000015679434 568966333 /nfs/dbraw/zinc/96/63/33/568966333.db2.gz VNCJTUFLGZJFHM-UHFFFAOYSA-N 0 0 402.491 2.090 50 0 biogenic HEAARN Cc1cccc(N2CCN(C(=O)C=C3Nc4ccccc4S(=O)(=O)N3)CC2)c1C ZINC000015678489 568966517 /nfs/dbraw/zinc/96/65/17/568966517.db2.gz BNVRHZIPYWUMBB-UHFFFAOYSA-N 0 0 412.515 2.364 50 0 HEAARN CN1CCCN(C(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)c2nc3ccccc3nc21 ZINC000008061632 568971172 /nfs/dbraw/zinc/97/11/72/568971172.db2.gz AOKGBIJIKOUFSX-IYBDPMFKSA-N 0 0 421.501 2.368 50 0 HEAARN COc1cccc(CN(C)C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c1 ZINC000008073002 568971773 /nfs/dbraw/zinc/97/17/73/568971773.db2.gz PYKLRRVFTVTSKO-QHCPKHFHSA-N 0 0 407.470 2.437 50 0 HEAARN CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnnn3C3CCCC3)ccc21 ZINC000008075263 568972343 /nfs/dbraw/zinc/97/23/43/568972343.db2.gz DDQHTHRUKAPXCQ-UHFFFAOYSA-N 0 0 407.521 2.085 50 0 HEAARN O=C(COc1ccc2c(c1)CCC2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000008090313 568973379 /nfs/dbraw/zinc/97/33/79/568973379.db2.gz ZNPGHEXEEHPZLO-JOCHJYFZSA-N 0 0 422.481 2.065 50 0 HEAARN O=C(COc1ccc2c(c1)CCC2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000008090315 568973451 /nfs/dbraw/zinc/97/34/51/568973451.db2.gz ZNPGHEXEEHPZLO-QFIPXVFZSA-N 0 0 422.481 2.065 50 0 HEAARN CCCNC(=O)[C@@H](C)NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 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Cc1ccn(C[C@](C)(O)C(=O)Nc2ccc(NC(=O)c3ccccc3)nc2)c(=O)c1 ZINC000253431514 569369685 /nfs/dbraw/zinc/36/96/85/569369685.db2.gz RJWTUAZYUKGTSW-QFIPXVFZSA-N 0 0 406.442 2.194 50 0 HEAARN CCOC(=O)C1=C(CN2CCCC[C@@H]2C)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000054979055 569372911 /nfs/dbraw/zinc/37/29/11/569372911.db2.gz UUAOBMKNZCBXPM-DJJJIMSYSA-N 0 0 401.463 2.461 50 0 HEAARN O=C([C@H]1C[C@@H]1c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000027576946 569374792 /nfs/dbraw/zinc/37/47/92/569374792.db2.gz DGDUZMKRPZIHKB-LQWHRVPQSA-N 0 0 410.445 2.440 50 0 HEAARN COc1ccccc1-c1nc2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2n1 ZINC000002349361 569380624 /nfs/dbraw/zinc/38/06/24/569380624.db2.gz NWAFDBLORIGYKO-WQRHYEAKSA-N 0 0 423.450 2.308 50 0 HEAARN COc1ccccc1-c1nc2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2n1 ZINC000002349360 569380709 /nfs/dbraw/zinc/38/07/09/569380709.db2.gz NWAFDBLORIGYKO-WOJGMQOQSA-N 0 0 423.450 2.308 50 0 HEAARN Cn1c2nc(SCCO)n(Cc3ccccc3)c2c(=O)n(Cc2ccccc2)c1=O ZINC000002361683 569387357 /nfs/dbraw/zinc/38/73/57/569387357.db2.gz VTFCZAWGUWVLNZ-UHFFFAOYSA-N 0 0 422.510 2.078 50 0 HEAARN CC(C)(C)OC(=O)NC1CCN(C(=O)C[C@@H]2NC(=O)N(c3ccccc3)C2=O)CC1 ZINC000253412766 569389033 /nfs/dbraw/zinc/38/90/33/569389033.db2.gz RYADYUNJUUNTNQ-INIZCTEOSA-N 0 0 416.478 2.017 50 0 HEAARN COC(=O)C1=CNC(=O)C([C@H](CC(N)=O)c2ccc(OC(F)(F)F)cc2)C1=O ZINC000253623901 569389255 /nfs/dbraw/zinc/38/92/55/569389255.db2.gz SEVQMTXECOARIM-SNVBAGLBSA-N 0 0 400.309 2.185 50 0 HEAARN O=c1cc(CSc2nc3ncccc3c(=O)n2C[C@@H]2CCCO2)nc2ccccn12 ZINC000013369724 569389873 /nfs/dbraw/zinc/38/98/73/569389873.db2.gz RSASPFHSILWJRR-HNNXBMFYSA-N 0 0 421.482 2.271 50 0 HEAARN O=C([C@H]1[C@@H](c2ccc3c(c2)OCO3)NC(=O)N[C@]1(O)c1ccccc1)C(F)(F)F ZINC000027753855 569393104 /nfs/dbraw/zinc/39/31/04/569393104.db2.gz AXRMKSSAMFKQTR-RKVPGOIHSA-N 0 0 408.332 2.362 50 0 HEAARN CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 ZINC000012402878 569400834 /nfs/dbraw/zinc/40/08/34/569400834.db2.gz JWZNJTARRICEOV-UHFFFAOYSA-N 0 0 420.311 2.457 50 0 biogenic HEAARN C=C1c2cc3c(cc2C[C@@H]2N1C(=O)[C@H](C)N1C(=O)c4ccccc4[C@@]21O)OCCCO3 ZINC000012888737 569404560 /nfs/dbraw/zinc/40/45/60/569404560.db2.gz UXSPXGUJOHSEOX-KLGSUFROSA-N 0 0 418.449 2.275 50 0 biogenic HEAARN Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)no1 ZINC000013040238 569407828 /nfs/dbraw/zinc/40/78/28/569407828.db2.gz SYXMFZNPDOQUTQ-UHFFFAOYSA-N 0 0 406.508 2.051 50 0 HEAARN C[C@H](OC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)C(N)=O ZINC000013095248 569408828 /nfs/dbraw/zinc/40/88/28/569408828.db2.gz KTIRZYQPIMKMGM-AWEZNQCLSA-N 0 0 418.515 2.493 50 0 HEAARN O=C1NC2(CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)N=C1c1cccs1 ZINC000013363079 569411939 /nfs/dbraw/zinc/41/19/39/569411939.db2.gz PVUDLQBWFVJVBN-UHFFFAOYSA-N 0 0 411.455 2.126 50 0 HEAARN O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCCn1cnc(Br)n1 ZINC000328594226 569415741 /nfs/dbraw/zinc/41/57/41/569415741.db2.gz ZWHYVRJMDNWJBD-UHFFFAOYSA-N 0 0 410.224 2.018 50 0 HEAARN COCCCCN(C(=O)CN1CSCC1=O)c1ccc(Br)cn1 ZINC000328599264 569416407 /nfs/dbraw/zinc/41/64/07/569416407.db2.gz RCILYMOKMNAVQW-UHFFFAOYSA-N 0 0 402.314 2.137 50 0 HEAARN C[C@@](NS(=O)(=O)c1ccc(F)cc1Br)(C(N)=O)c1ccccc1 ZINC000078720284 569420038 /nfs/dbraw/zinc/42/00/38/569420038.db2.gz FPGAQWBDINWBJV-HNNXBMFYSA-N 0 0 401.257 2.267 50 0 HEAARN CN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1CCC[C@@H]1S(C)(=O)=O ZINC000078879508 569421492 /nfs/dbraw/zinc/42/14/92/569421492.db2.gz PGMCTRASRLTYTJ-CVEARBPZSA-N 0 0 402.557 2.448 50 0 HEAARN COc1cccc(CNC(=O)Nc2cc(C3CC3)nn2[C@@H]2CCS(=O)(=O)C2)c1 ZINC000079015053 569423782 /nfs/dbraw/zinc/42/37/82/569423782.db2.gz NPYZVPQDJGKEAK-OAHLLOKOSA-N 0 0 404.492 2.450 50 0 HEAARN O=C(Nc1ccc([S@](=O)C(F)(F)F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000079019408 569424204 /nfs/dbraw/zinc/42/42/04/569424204.db2.gz ASTOCHPWFFPCDK-HJFSHJIFSA-N 0 0 419.425 2.169 50 0 HEAARN C[C@H](Oc1ccccc1Br)C(=O)N[C@H]1CCC(=O)N[C@H]1c1cnn(C)c1 ZINC000079021564 569424335 /nfs/dbraw/zinc/42/43/35/569424335.db2.gz RVNGCIXWCNOZMK-YLVFBTJISA-N 0 0 421.295 2.086 50 0 HEAARN Cc1nccn1-c1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1 ZINC000079048589 569425304 /nfs/dbraw/zinc/42/53/04/569425304.db2.gz QQAUNSSWJJIMDP-CYBMUJFWSA-N 0 0 424.482 2.446 50 0 HEAARN CCc1cc(=O)n2nc(N3CCCN(Cc4noc(C(C)(C)C)n4)CC3)sc2n1 ZINC000079048133 569425352 /nfs/dbraw/zinc/42/53/52/569425352.db2.gz PKTUFAGLJGELRJ-UHFFFAOYSA-N 0 0 417.539 2.106 50 0 HEAARN CN(CCCNS(=O)(=O)CCc1ccccc1)S(=O)(=O)CCc1ccccc1 ZINC000079048783 569425458 /nfs/dbraw/zinc/42/54/58/569425458.db2.gz DSDCXEMTTBTARN-UHFFFAOYSA-N 0 0 424.588 2.043 50 0 HEAARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@@H](C)CO[C@H]1CCOC1 ZINC000079057738 569426027 /nfs/dbraw/zinc/42/60/27/569426027.db2.gz IUEVLRHVNOWSCX-GWCFXTLKSA-N 0 0 415.416 2.003 50 0 HEAARN CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccc2c(c1)CCS2(=O)=O ZINC000079097636 569427193 /nfs/dbraw/zinc/42/71/93/569427193.db2.gz UWAGZHRSRMDJGM-NRFANRHFSA-N 0 0 414.527 2.016 50 0 HEAARN COc1ccc(Cc2nc(NC(=O)CCN3C(=O)CC4(CCCC4)C3=O)n[nH]2)cc1 ZINC000079473393 569431375 /nfs/dbraw/zinc/43/13/75/569431375.db2.gz CXLHDYRUFXEJOX-UHFFFAOYSA-N 0 0 411.462 2.052 50 0 HEAARN COc1ccc2nnc(CCCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n2n1 ZINC000079483081 569432026 /nfs/dbraw/zinc/43/20/26/569432026.db2.gz LCBOPOOXSVLDFT-UHFFFAOYSA-N 0 0 411.462 2.058 50 0 HEAARN O=C(NCCn1c2ccccc2nc1C(F)(F)F)[C@H](c1ccccc1)n1cnnn1 ZINC000079493996 569432594 /nfs/dbraw/zinc/43/25/94/569432594.db2.gz LFTGECRFZMVZLH-INIZCTEOSA-N 0 0 415.379 2.447 50 0 HEAARN CCOc1ccc(-n2ccn(CC(=O)Nc3ccc(C(C)=O)cc3)c(=O)c2=O)cc1 ZINC000067256095 571055758 /nfs/dbraw/zinc/05/57/58/571055758.db2.gz SHYOKJASRORFBU-UHFFFAOYSA-N 0 0 407.426 2.239 50 0 HEAARN O=C(NCCc1c[nH]c2ccccc12)c1cn(C[C@H]2CCCO2)cc2c(=O)[nH]nc1-2 ZINC000038670604 571059837 /nfs/dbraw/zinc/05/98/37/571059837.db2.gz PPZRHWTUAVLOLE-OAHLLOKOSA-N 0 0 405.458 2.309 50 0 HEAARN Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)C[C@@H]3COc4ccccc4O3)C2=O)cc1 ZINC000008502643 571062561 /nfs/dbraw/zinc/06/25/61/571062561.db2.gz ZDVOEKVFLVBZDY-HXOBKFHXSA-N 0 0 423.469 2.060 50 0 HEAARN Cc1cccc(C)c1NC(=O)CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O ZINC000008502400 571062578 /nfs/dbraw/zinc/06/25/78/571062578.db2.gz ZSKBWWPTAJYLQP-HSZRJFAPSA-N 0 0 422.485 2.168 50 0 HEAARN O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)NCc1ccc(F)cc1F ZINC000067317088 571075953 /nfs/dbraw/zinc/07/59/53/571075953.db2.gz HUVQDJWJSGQOOE-UHFFFAOYSA-N 0 0 419.457 2.438 50 0 HEAARN COc1ccc(NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)c(OC)c1 ZINC000067320218 571076887 /nfs/dbraw/zinc/07/68/87/571076887.db2.gz NZABTOAZXCLACP-UHFFFAOYSA-N 0 0 413.405 2.103 50 0 HEAARN Cc1ccc(F)cc1-n1ccn(CC(=O)NCc2ccc(Cl)cc2)c(=O)c1=O ZINC000067320367 571077375 /nfs/dbraw/zinc/07/73/75/571077375.db2.gz PGNDJYRFSROUAL-UHFFFAOYSA-N 0 0 401.825 2.417 50 0 HEAARN COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3OC)c2C)cc1 ZINC000067322723 571078396 /nfs/dbraw/zinc/07/83/96/571078396.db2.gz KZCDBNOJCXTPKG-UHFFFAOYSA-N 0 0 423.429 2.273 50 0 HEAARN Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1 ZINC000008588743 571084827 /nfs/dbraw/zinc/08/48/27/571084827.db2.gz MYTZAXZGKJOIAC-UHFFFAOYSA-N 0 0 422.890 2.460 50 0 HEAARN COc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)cc1OC ZINC000008588900 571084920 /nfs/dbraw/zinc/08/49/20/571084920.db2.gz NTYDVYBGTDGEDF-UHFFFAOYSA-N 0 0 420.469 2.415 50 0 HEAARN CCOc1ccccc1CNC(=O)c1cnc2sc(N(CC)CC)nn2c1=O ZINC000008604196 571091260 /nfs/dbraw/zinc/09/12/60/571091260.db2.gz SWWPQXCBTBBQOG-UHFFFAOYSA-N 0 0 401.492 2.326 50 0 HEAARN COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)cc1Cl ZINC000008608379 571093475 /nfs/dbraw/zinc/09/34/75/571093475.db2.gz JEEMFZDXHKHDCL-LBPRGKRZSA-N 0 0 412.899 2.122 50 0 HEAARN CCCNC(=O)c1ccc(Cn2c(SCC(N)=O)nc3ccccc3c2=O)cc1 ZINC000008610110 571094139 /nfs/dbraw/zinc/09/41/39/571094139.db2.gz TXVDFPMCQNHORE-UHFFFAOYSA-N 0 0 410.499 2.162 50 0 HEAARN COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1C ZINC000008624168 571096829 /nfs/dbraw/zinc/09/68/29/571096829.db2.gz JEXRVHUNSHHELB-JOCHJYFZSA-N 0 0 409.442 2.384 50 0 HEAARN CN(Cc1ccc(Cl)s1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 ZINC000008718595 571106051 /nfs/dbraw/zinc/10/60/51/571106051.db2.gz BIHAAGZLANEECE-UHFFFAOYSA-N 0 0 400.957 2.369 50 0 HEAARN CCCCn1c2nc(CSc3nnc(-c4ccoc4C)o3)n(C)c2c(=O)[nH]c1=O ZINC000008723954 571107544 /nfs/dbraw/zinc/10/75/44/571107544.db2.gz WCWPUHBMEYCGSG-UHFFFAOYSA-N 0 0 416.463 2.467 50 0 HEAARN CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc3ccccc32)n(C)c1=O ZINC000008725397 571108237 /nfs/dbraw/zinc/10/82/37/571108237.db2.gz RCRJKGYKJNAZDD-UHFFFAOYSA-N 0 0 402.458 2.466 50 0 HEAARN COc1ccc2c(c1)CCC[C@@]21NC(=O)N([C@H](C)C(=O)NCc2ccccc2)C1=O ZINC000008727682 571108672 /nfs/dbraw/zinc/10/86/72/571108672.db2.gz ZWLWCUJVTNTBPS-IQMFZBJNSA-N 0 0 407.470 2.484 50 0 HEAARN COc1ccccc1NC(=O)[C@@H](C)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000008729059 571108968 /nfs/dbraw/zinc/10/89/68/571108968.db2.gz RQFBDKMEPNBJEF-LJQANCHMSA-N 0 0 424.545 2.298 50 0 HEAARN NC(=O)C1CCN(C(=O)COc2cc(=O)c3c(O)cc(-c4ccccc4)oc-3c2)CC1 ZINC000008764523 571115042 /nfs/dbraw/zinc/11/50/42/571115042.db2.gz HNYPDTWPAUGLIS-UHFFFAOYSA-N 0 0 422.437 2.268 50 0 biogenic HEAARN COc1cccc(-c2noc(COC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)n2)c1 ZINC000008770348 571116917 /nfs/dbraw/zinc/11/69/17/571116917.db2.gz KGPUXKPYWPVVLL-UHFFFAOYSA-N 0 0 423.834 2.403 50 0 HEAARN CCOc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC(C)CC2)C1 ZINC000008811738 571121130 /nfs/dbraw/zinc/12/11/30/571121130.db2.gz FJXRKFDRNABFIF-IBGZPJMESA-N 0 0 423.579 2.390 50 0 HEAARN O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NC(=O)NCc1ccco1 ZINC000008825690 571122174 /nfs/dbraw/zinc/12/21/74/571122174.db2.gz YWAWCXYQJUAJQD-UHFFFAOYSA-N 0 0 421.837 2.012 50 0 HEAARN CCCCN(C(=O)COc1ccccc1OCC)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000008851174 571126868 /nfs/dbraw/zinc/12/68/68/571126868.db2.gz JHHITTWNURUEOJ-UHFFFAOYSA-N 0 0 418.494 2.140 50 0 HEAARN COc1ccc(CN(C)C(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 ZINC000039476907 571132509 /nfs/dbraw/zinc/13/25/09/571132509.db2.gz QMFVUCRGAFOSKL-UHFFFAOYSA-N 0 0 410.426 2.164 50 0 HEAARN COc1ccc(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c(OC)c1 ZINC000039973538 571135386 /nfs/dbraw/zinc/13/53/86/571135386.db2.gz ZUHHSEXBTRFEEK-SFHVURJKSA-N 0 0 403.500 2.462 50 0 HEAARN CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000040005267 571137623 /nfs/dbraw/zinc/13/76/23/571137623.db2.gz NENDCNCKOOORTA-JLTOFOAXSA-N 0 0 400.500 2.241 50 0 HEAARN Cc1cc(NC(=O)CN(C)C(=O)Cc2csc(NC(=O)c3ccccc3)n2)no1 ZINC000040013155 571138309 /nfs/dbraw/zinc/13/83/09/571138309.db2.gz JAEIONBUOAPISD-UHFFFAOYSA-N 0 0 413.459 2.331 50 0 HEAARN CCOC(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)CC1 ZINC000040068989 571149290 /nfs/dbraw/zinc/14/92/90/571149290.db2.gz CJKJTFOGPFWJNZ-ZDUSSCGKSA-N 0 0 424.295 2.103 50 0 HEAARN O=C(Cc1ccccc1)N1CCC[C@@H](C(=O)N2CCN(Cc3ccccn3)CC2)C1 ZINC000040073907 571154166 /nfs/dbraw/zinc/15/41/66/571154166.db2.gz BZQJDCGOLQWMJT-OAQYLSRUSA-N 0 0 406.530 2.207 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)Cc2ccccc2Br)C1 ZINC000040086199 571156769 /nfs/dbraw/zinc/15/67/69/571156769.db2.gz BELWXCREDQWDOL-CQSZACIVSA-N 0 0 419.341 2.401 50 0 HEAARN NS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2OC2CCCC2)cc1 ZINC000040089450 571159471 /nfs/dbraw/zinc/15/94/71/571159471.db2.gz LPAKUUUGUDHNQB-UHFFFAOYSA-N 0 0 403.504 2.299 50 0 HEAARN O=C(Nc1cc(Cl)ccc1N1CCOCC1)N1CCN(c2ncccn2)CC1 ZINC000040103443 571164167 /nfs/dbraw/zinc/16/41/67/571164167.db2.gz SUQGRXPWAGYTOS-UHFFFAOYSA-N 0 0 402.886 2.321 50 0 HEAARN O=C(CN1CCOCC1)N1CCN(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)CC1 ZINC000040103592 571164227 /nfs/dbraw/zinc/16/42/27/571164227.db2.gz DFCPXWKOGSLFKL-UHFFFAOYSA-N 0 0 420.513 2.266 50 0 HEAARN O=C(CN1CCN(C(=O)Nc2ccccc2OC(F)(F)F)CC1)N1CCCC1 ZINC000040104285 571165065 /nfs/dbraw/zinc/16/50/65/571165065.db2.gz DUFRIAIBAMVJPR-UHFFFAOYSA-N 0 0 400.401 2.357 50 0 HEAARN COc1ccc(CCN(C)C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)cc1OC ZINC000008939777 571166378 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HEAARN CCOc1cccc2cc(C(=O)NCCn3nc(-c4ccco4)ccc3=O)c(=O)oc21 ZINC000008954661 571181071 /nfs/dbraw/zinc/18/10/71/571181071.db2.gz LXMLUYNHGQBEAC-UHFFFAOYSA-N 0 0 421.409 2.438 50 0 HEAARN CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)C1 ZINC000040133148 571185708 /nfs/dbraw/zinc/18/57/08/571185708.db2.gz QQVKVJRLYJVYCG-QAPCUYQASA-N 0 0 423.535 2.194 50 0 HEAARN COc1cccc(C(=O)NC2CCN(C(=O)CCS(=O)(=O)C3CCCC3)CC2)c1 ZINC000040134189 571187028 /nfs/dbraw/zinc/18/70/28/571187028.db2.gz ZSISMLIAVIMYRW-UHFFFAOYSA-N 0 0 422.547 2.164 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(I)c(C(=O)NC2CCCC2)c1 ZINC000040140221 571191281 /nfs/dbraw/zinc/19/12/81/571191281.db2.gz XCMSZHVXJKRFLT-UHFFFAOYSA-N 0 0 422.288 2.214 50 0 HEAARN Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)n1 ZINC000040149814 571197233 /nfs/dbraw/zinc/19/72/33/571197233.db2.gz RGNCLSDVFWGBAV-OAHLLOKOSA-N 0 0 417.487 2.201 50 0 HEAARN Cc1cccc(OCCNC(=O)N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)c1 ZINC000040158491 571204955 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COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCOC(C)C)C2)cc1C ZINC000009225869 571238772 /nfs/dbraw/zinc/23/87/72/571238772.db2.gz HHYZOWNZNLYRDI-KRWDZBQOSA-N 0 0 412.552 2.336 50 0 HEAARN CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N[C@H]3C=CS(=O)(=O)C3)C2=O)cc1 ZINC000009252962 571242828 /nfs/dbraw/zinc/24/28/28/571242828.db2.gz QXYDLFVIIKMZRG-HVVQPJKBSA-N 0 0 420.512 2.273 50 0 HEAARN COc1cccc(-n2c(-c3ccc(F)cc3)cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 ZINC000009282510 571244661 /nfs/dbraw/zinc/24/46/61/571244661.db2.gz IIRVYKJPSZGNFD-UHFFFAOYSA-N 0 0 419.416 2.490 50 0 HEAARN COc1ccccc1C(=O)N[C@]1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O ZINC000009306872 571246865 /nfs/dbraw/zinc/24/68/65/571246865.db2.gz PWFRVMSAOAAEIM-SFHVURJKSA-N 0 0 407.348 2.436 50 0 HEAARN Cc1cc(C)n2nc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)nc2n1 ZINC000009315158 571247444 /nfs/dbraw/zinc/24/74/44/571247444.db2.gz AFMLBQWBNAVEKL-UHFFFAOYSA-N 0 0 419.532 2.054 50 0 HEAARN N=C1Nc2nc3cc4c(cc3n2[C@@H](c2coc3ccccc3c2=O)N1)OCCCO4 ZINC000009318775 571247772 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Cc1cc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)n[nH]1 ZINC000009406447 571255392 /nfs/dbraw/zinc/25/53/92/571255392.db2.gz JFQNJCUKFBHNHF-UHFFFAOYSA-N 0 0 421.486 2.306 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccncc3)C2)cc1 ZINC000009418777 571256471 /nfs/dbraw/zinc/25/64/71/571256471.db2.gz QTYJAMSNFFHWTR-OAHLLOKOSA-N 0 0 402.476 2.079 50 0 HEAARN O=C(Cc1ccccc1)N[C@]1(C(F)(F)F)NC(=O)N(CCc2ccccc2)C1=O ZINC000009420111 571256848 /nfs/dbraw/zinc/25/68/48/571256848.db2.gz XIDHTHPFGTYUOF-IBGZPJMESA-N 0 0 405.376 2.398 50 0 HEAARN Cc1c(C)n2c(nc3c2c(=O)n(C)c(=O)n3C)n1CCNc1cccc(Cl)c1 ZINC000009421079 571257151 /nfs/dbraw/zinc/25/71/51/571257151.db2.gz ZFUZGTKVCGZSPR-UHFFFAOYSA-N 0 0 400.870 2.069 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)NCc3ccncc3)ccc2Cl)C[C@@H](C)O1 ZINC000009442030 571259250 /nfs/dbraw/zinc/25/92/50/571259250.db2.gz USDUGZJKMJNHGC-ZIAGYGMSSA-N 0 0 423.922 2.463 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2c(s1)CCC2 ZINC000009460435 571260431 /nfs/dbraw/zinc/26/04/31/571260431.db2.gz YSSRZZDKWIYWJX-UHFFFAOYSA-N 0 0 407.517 2.213 50 0 HEAARN Cn1nc(C(=O)Nn2cnc3scc(-c4ccco4)c3c2=O)c2ccccc2c1=O ZINC000009465025 571260847 /nfs/dbraw/zinc/26/08/47/571260847.db2.gz MBRVJURCUJPEKE-UHFFFAOYSA-N 0 0 419.422 2.349 50 0 HEAARN COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 ZINC000009466218 571261043 /nfs/dbraw/zinc/26/10/43/571261043.db2.gz GDPMDQBOFTWHQU-MRXNPFEDSA-N 0 0 401.463 2.232 50 0 HEAARN Cc1ccnc2nc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)nn21 ZINC000009509736 571264031 /nfs/dbraw/zinc/26/40/31/571264031.db2.gz LHDNZSHBDNNPCS-UHFFFAOYSA-N 0 0 420.882 2.123 50 0 HEAARN COc1ccc(CNC(=O)[C@@H](NS(=O)(=O)c2cccs2)C(C)C)cc1OC ZINC000009528451 571266262 /nfs/dbraw/zinc/26/62/62/571266262.db2.gz IIDXYUWDCDQPOI-KRWDZBQOSA-N 0 0 412.533 2.385 50 0 HEAARN CN(C)S(=O)(=O)c1cccc(CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c1 ZINC000009545039 571267567 /nfs/dbraw/zinc/26/75/67/571267567.db2.gz MTOHUCBTQPXWIF-IBGZPJMESA-N 0 0 419.528 2.282 50 0 HEAARN 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HEAARN COC(=O)CNC(=O)c1ccc(NC(=O)NCCOc2ccc(Cl)cc2)cc1 ZINC000043849091 523204524 /nfs/dbraw/zinc/20/45/24/523204524.db2.gz PCOSXHWVPMOOOR-UHFFFAOYSA-N 0 0 405.838 2.443 50 0 HEAARN COc1ccc(-c2nc(NC(=O)CN(C)[C@H]3CCS(=O)(=O)C3)sc2C)cc1 ZINC000032801903 523220794 /nfs/dbraw/zinc/22/07/94/523220794.db2.gz ARTPWSVHUFKPPG-AWEZNQCLSA-N 0 0 409.533 2.185 50 0 HEAARN COCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccccc3OC)no2)c1=O ZINC000044167438 523495927 /nfs/dbraw/zinc/49/59/27/523495927.db2.gz UASLPDSBPQGFFL-UHFFFAOYSA-N 0 0 422.441 2.307 50 0 HEAARN COCCNC(=O)[C@@H]1CN(C(=O)c2ccc(OC)cc2)C[C@H]1c1ccc(OC)cc1 ZINC000040400125 523913465 /nfs/dbraw/zinc/91/34/65/523913465.db2.gz ZMIXQIYQQHWZLB-LEWJYISDSA-N 0 0 412.486 2.322 50 0 HEAARN COc1ccc(CCC(=O)NCc2ccccc2S(=O)(=O)N(C)C)cc1OC ZINC000032883796 523922901 /nfs/dbraw/zinc/92/29/01/523922901.db2.gz SQHSMBOZFCDJTK-UHFFFAOYSA-N 0 0 406.504 2.203 50 0 HEAARN COc1ccc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccccc5)C(=O)[C@@H]24)O3)cc1 ZINC000042712304 523968396 /nfs/dbraw/zinc/96/83/96/523968396.db2.gz GJVZWJXNHADXCC-JCUDRXCFSA-N 0 0 404.466 2.341 50 0 HEAARN COc1ccc(CNC(=O)c2ccc(CN3CCOCC3)cc2)c(OC)c1OC ZINC000044882870 524066437 /nfs/dbraw/zinc/06/64/37/524066437.db2.gz QPKFUOIDLSQKOK-UHFFFAOYSA-N 0 0 400.475 2.475 50 0 HEAARN C[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1cnc2ccccc2c1=O ZINC000020412023 524125367 /nfs/dbraw/zinc/12/53/67/524125367.db2.gz WNPDGSCWXIANEY-INIZCTEOSA-N 0 0 420.469 2.031 50 0 HEAARN Cc1cc(C)c(NC(=O)Cn2cnc3nc(N4CCOCC4)sc3c2=O)c(C)c1 ZINC000045970444 524292752 /nfs/dbraw/zinc/29/27/52/524292752.db2.gz ALXNDRFEXVNBOX-UHFFFAOYSA-N 0 0 413.503 2.254 50 0 HEAARN Cc1cc(C)cc(C(=O)NCC(=O)N[C@@H](C)c2cccc(NS(C)(=O)=O)c2)c1 ZINC000032921903 524366590 /nfs/dbraw/zinc/36/65/90/524366590.db2.gz VILFKGXYKMCNQJ-HNNXBMFYSA-N 0 0 403.504 2.282 50 0 HEAARN Cc1cccc(N2CCN([C@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)c1C ZINC000032753282 524559993 /nfs/dbraw/zinc/55/99/93/524559993.db2.gz JERMANAENVLXHE-HXUWFJFHSA-N 0 0 424.545 2.392 50 0 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/nfs/dbraw/zinc/07/82/52/525078252.db2.gz BTGKQLALINLDQX-CYBMUJFWSA-N 0 0 423.560 2.142 50 0 HEAARN Cc1ccccc1COC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000032866055 525171454 /nfs/dbraw/zinc/17/14/54/525171454.db2.gz VQXYIOWMSHWMHN-OAHLLOKOSA-N 0 0 404.488 2.107 50 0 HEAARN Cc1ccccc1Cn1nnc2c1ncn(CC(=O)Nc1ccc(N(C)C)cc1)c2=O ZINC000040477179 525212812 /nfs/dbraw/zinc/21/28/12/525212812.db2.gz CLYOZIBWZXPPJQ-UHFFFAOYSA-N 0 0 417.473 2.049 50 0 HEAARN Cc1ccccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O ZINC000000916710 525216584 /nfs/dbraw/zinc/21/65/84/525216584.db2.gz IDRFMZKOVFXLSM-UHFFFAOYSA-N 0 0 405.495 2.249 50 0 HEAARN CS(=O)(=O)Nc1cccc(C(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)c1 ZINC000032332667 525224319 /nfs/dbraw/zinc/22/43/19/525224319.db2.gz XLFGKZUUVYXPSP-INIZCTEOSA-N 0 0 403.508 2.353 50 0 HEAARN Cc1cc(OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c2c(c1)oc(=O)c1c2CCCC1 ZINC000040288315 525356347 /nfs/dbraw/zinc/35/63/47/525356347.db2.gz BXLUSUCXQANSCW-CQSZACIVSA-N 0 0 419.499 2.005 50 0 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/nfs/dbraw/zinc/87/92/46/525879246.db2.gz ZWXGNWYZBODJKM-UHFFFAOYSA-N 0 0 413.453 2.325 50 0 HEAARN C[C@H](OC(=O)c1ccccc1C(=O)N(C)C1CCCCC1)C(=O)N1CCNC1=O ZINC000032776014 525892438 /nfs/dbraw/zinc/89/24/38/525892438.db2.gz OQNOMLPCUXQYOI-AWEZNQCLSA-N 0 0 401.463 2.188 50 0 HEAARN Cc1c2c(nn1-c1ccccc1)c(=O)n(CCC(=O)NCc1cccnc1)nc2C ZINC000020563479 525936789 /nfs/dbraw/zinc/93/67/89/525936789.db2.gz IKKFXDJITHSEEH-UHFFFAOYSA-N 0 0 402.458 2.301 50 0 HEAARN COc1cccc(CNC(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)c1OC ZINC000072309641 525993507 /nfs/dbraw/zinc/99/35/07/525993507.db2.gz YYGSAULUDDHSLV-UHFFFAOYSA-N 0 0 405.476 2.466 50 0 HEAARN Cc1ccc(C(=O)CCC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1C ZINC000032333671 526038721 /nfs/dbraw/zinc/03/87/21/526038721.db2.gz CAUFIHUQMQEYIB-UHFFFAOYSA-N 0 0 409.534 2.385 50 0 HEAARN Cc1ccc([C@]2(C)NC(=O)N(CC(=O)NC(=O)N[C@@H]3CCCC[C@H]3C)C2=O)cc1 ZINC000241231179 526051291 /nfs/dbraw/zinc/05/12/91/526051291.db2.gz KSVJTETZCSWFOO-NVAPDCRFSA-N 0 0 400.479 2.167 50 0 HEAARN Cc1cc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c(C)n1C1CCCCC1 ZINC000032754645 526252896 /nfs/dbraw/zinc/25/28/96/526252896.db2.gz KZPJNPPJXNXVTC-UHFFFAOYSA-N 0 0 416.566 2.227 50 0 HEAARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2c(c1)CCO2 ZINC000032795669 526307110 /nfs/dbraw/zinc/30/71/10/526307110.db2.gz PNTRHWXNBAXBHE-KRWDZBQOSA-N 0 0 403.504 2.067 50 0 HEAARN O=C(NCCc1nc2ccccc2[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000032889483 526459141 /nfs/dbraw/zinc/45/91/41/526459141.db2.gz CUEBVDXFUBOJBX-SFHVURJKSA-N 0 0 416.478 2.214 50 0 HEAARN Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)O[C@H](C)C(=O)N3CCNC3=O)c12 ZINC000032869756 526677344 /nfs/dbraw/zinc/67/73/44/526677344.db2.gz QTPXXIALMFOTAU-LLVKDONJSA-N 0 0 412.377 2.434 50 0 HEAARN O=C(CNC(=O)c1cccc(Cl)c1)NC[C@H](c1cccs1)N1CCOCC1 ZINC000032721176 526859238 /nfs/dbraw/zinc/85/92/38/526859238.db2.gz LWVNTOHVMSVCIV-MRXNPFEDSA-N 0 0 407.923 2.321 50 0 HEAARN O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCC2(CC1)NC(=O)NC2=O ZINC000053945245 526862916 /nfs/dbraw/zinc/86/29/16/526862916.db2.gz RFKSEVUMWDTXTA-UHFFFAOYSA-N 0 0 415.453 2.354 50 0 HEAARN O=C(c1cnn(Cc2ccccc2)c1)N1CCN(Cc2nnc3n2CCCCC3)CC1 ZINC000032871437 526890593 /nfs/dbraw/zinc/89/05/93/526890593.db2.gz NJRLEKWEGQKBJC-UHFFFAOYSA-N 0 0 419.533 2.207 50 0 HEAARN NC(=O)CSc1ccccc1NC(=O)COC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 ZINC000032776517 526900904 /nfs/dbraw/zinc/90/09/04/526900904.db2.gz GBJAYGQOTAGPDR-HNNXBMFYSA-N 0 0 420.874 2.403 50 0 HEAARN O=C(COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)NCCN1CCOCC1 ZINC000020548159 526971473 /nfs/dbraw/zinc/97/14/73/526971473.db2.gz LROZLOXDLXIOFD-UHFFFAOYSA-N 0 0 408.454 2.287 50 0 biogenic HEAARN NC(=O)c1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c1 ZINC000032900257 527085776 /nfs/dbraw/zinc/08/57/76/527085776.db2.gz WKUHVKAHAJSOEZ-GFCCVEGCSA-N 0 0 413.908 2.292 50 0 HEAARN NC(=O)c1ccccc1OCc1noc(C(=O)NCCc2c[nH]c3ccccc23)n1 ZINC000040310142 527093445 /nfs/dbraw/zinc/09/34/45/527093445.db2.gz SEWIRMBDGLBIJZ-UHFFFAOYSA-N 0 0 405.414 2.201 50 0 biogenic HEAARN Cn1c2ccc(NC(=O)C(=O)NC[C@@H](O)c3ccccc3)cc2nc1C(F)(F)F ZINC000040283763 527101335 /nfs/dbraw/zinc/10/13/35/527101335.db2.gz QWRPXUANMFBCGU-OAHLLOKOSA-N 0 0 406.364 2.380 50 0 HEAARN O=C(Nc1cccc(C(=O)NCc2ccc(F)cc2)c1)N[C@@H]1CCS(=O)(=O)C1 ZINC000032090443 527328248 /nfs/dbraw/zinc/32/82/48/527328248.db2.gz GOHNBHTZCGRBPM-QGZVFWFLSA-N 0 0 405.451 2.064 50 0 HEAARN O=C(Cn1nc(-c2ccccc2)ccc1=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 ZINC000040266608 527414297 /nfs/dbraw/zinc/41/42/97/527414297.db2.gz JRCBXXRRHZLODA-LJQANCHMSA-N 0 0 421.478 2.254 50 0 HEAARN O=C(Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O)NC1CCCCCC1 ZINC000044900465 527416927 /nfs/dbraw/zinc/41/69/27/527416927.db2.gz LBJSPPNUWLYLBQ-UHFFFAOYSA-N 0 0 409.534 2.409 50 0 HEAARN CC(C)c1nnc2ccc(N3CCC(C(=O)N=c4[nH]c5ccccc5[nH]4)CC3)nn21 ZINC000020738133 535010164 /nfs/dbraw/zinc/01/01/64/535010164.db2.gz JEMRSESKXLFSEJ-UHFFFAOYSA-N 0 0 404.478 2.401 50 0 HEAARN CCc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c2cc3occc3n21 ZINC000008933881 535837507 /nfs/dbraw/zinc/83/75/07/535837507.db2.gz BBRCLIGNFQBZIQ-UHFFFAOYSA-N 0 0 423.448 2.293 50 0 HEAARN COc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(F)c(F)c2)CN=3)cc1OC ZINC000013593374 536614671 /nfs/dbraw/zinc/61/46/71/536614671.db2.gz NFSFHBPKDZDJTR-LSCVHKIXSA-N 0 0 417.437 2.089 50 0 HEAARN COc1ccccc1CCNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2 ZINC000004850732 537039629 /nfs/dbraw/zinc/03/96/29/537039629.db2.gz FMTMJKIHEXJPOW-UHFFFAOYSA-N 0 0 400.500 2.442 50 0 HEAARN COc1ccc(OC)c(N(CC(=O)NC2CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000000634365 557028830 /nfs/dbraw/zinc/02/88/30/557028830.db2.gz SMTZAOKAMGHXPI-UHFFFAOYSA-N 0 0 404.488 2.486 50 0 HEAARN COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 ZINC000000640389 557032357 /nfs/dbraw/zinc/03/23/57/557032357.db2.gz VUATXXHFWBHPKS-UHFFFAOYSA-N 0 0 408.476 2.280 50 0 HEAARN C[C@H](C(=O)N1CCOCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000000785170 557080091 /nfs/dbraw/zinc/08/00/91/557080091.db2.gz NHJHMMGMBVTTNS-MRXNPFEDSA-N 0 0 404.488 2.492 50 0 HEAARN COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000000800005 557084344 /nfs/dbraw/zinc/08/43/44/557084344.db2.gz AGPZYIBRXOJEFD-UHFFFAOYSA-N 0 0 402.516 2.455 50 0 biogenic HEAARN CS(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1cc(C(F)(F)F)ccc1Cl ZINC000000801622 557085309 /nfs/dbraw/zinc/08/53/09/557085309.db2.gz OTZYNWVBDXNSOY-LLVKDONJSA-N 0 0 414.833 2.420 50 0 HEAARN COc1ccc(C)cc1N(CC(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccccc1 ZINC000000893925 557112871 /nfs/dbraw/zinc/11/28/71/557112871.db2.gz OSPLFMWGDJFRRB-KRWDZBQOSA-N 0 0 418.515 2.494 50 0 HEAARN CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccccc2)cc1 ZINC000000916242 557117609 /nfs/dbraw/zinc/11/76/09/557117609.db2.gz ZGHUKDZZWMSSMY-UHFFFAOYSA-N 0 0 404.488 2.139 50 0 HEAARN CCOC(=O)C(Sc1nc2c(C(=O)OCC)nnn2c2ccccc21)=C(C)O ZINC000001035664 557150305 /nfs/dbraw/zinc/15/03/05/557150305.db2.gz XLOMUNIUPWCNIR-CQSZACIVSA-N 0 0 402.432 2.067 50 0 HEAARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)N(NC(=O)c2cccc(F)c2)C1=S ZINC000001073433 557171273 /nfs/dbraw/zinc/17/12/73/557171273.db2.gz NBOKNJBAEVQOFU-INIZCTEOSA-N 0 0 414.462 2.317 50 0 HEAARN COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccccc2)n1N ZINC000001077487 557174340 /nfs/dbraw/zinc/17/43/40/557174340.db2.gz SUUDAEZKQXGNTC-UHFFFAOYSA-N 0 0 412.475 2.357 50 0 HEAARN Cc1ccc(-c2nn(C)c(=O)c3ccccc32)cc1CNC(=O)CSc1nc[nH]n1 ZINC000001080786 557175352 /nfs/dbraw/zinc/17/53/52/557175352.db2.gz KNPWZKDMWFOXBU-UHFFFAOYSA-N 0 0 420.498 2.436 50 0 HEAARN NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1 ZINC000001088086 557176925 /nfs/dbraw/zinc/17/69/25/557176925.db2.gz TUZOZPOOJSNSBB-UHFFFAOYSA-N 0 0 402.410 2.389 50 0 HEAARN COC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1 ZINC000001109152 557181931 /nfs/dbraw/zinc/18/19/31/557181931.db2.gz BMJYMSNDORMRKK-KRWDZBQOSA-N 0 0 422.437 2.429 50 0 HEAARN COC(=O)CN1C(=S)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccccc1 ZINC000001123421 557193065 /nfs/dbraw/zinc/19/30/65/557193065.db2.gz CXCCGSULVSFIBW-MRXNPFEDSA-N 0 0 415.446 2.330 50 0 HEAARN COC(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000001129217 557197140 /nfs/dbraw/zinc/19/71/40/557197140.db2.gz UHDPCTXQXPNTOC-GOSISDBHSA-N 0 0 418.471 2.274 50 0 HEAARN COC(=O)c1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1 ZINC000001134120 557200252 /nfs/dbraw/zinc/20/02/52/557200252.db2.gz DOIVUIMOHLEYDI-UHFFFAOYSA-N 0 0 410.455 2.332 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1 ZINC000001156957 557214989 /nfs/dbraw/zinc/21/49/89/557214989.db2.gz WNUPQVBBGVAYHR-UHFFFAOYSA-N 0 0 401.488 2.133 50 0 HEAARN CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C(=O)OC)[C@@]12c1ccccc1NC2=O ZINC000001198051 557238265 /nfs/dbraw/zinc/23/82/65/557238265.db2.gz KVQSZTLAACJSPE-HSZRJFAPSA-N 0 0 420.421 2.224 50 0 HEAARN Cc1nc2c3cccnc3sc2c(=O)n1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000046153702 557257485 /nfs/dbraw/zinc/25/74/85/557257485.db2.gz FWSFOIONDBLQMG-UHFFFAOYSA-N 0 0 408.439 2.360 50 0 HEAARN CCOC(=O)C1=C(CSc2nccn2C)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000001425279 557261168 /nfs/dbraw/zinc/26/11/68/557261168.db2.gz VEPRTSSNPMELEB-INIZCTEOSA-N 0 0 402.476 2.392 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccccc1N ZINC000001443144 557264826 /nfs/dbraw/zinc/26/48/26/557264826.db2.gz RICLDIBLXWXQQD-UHFFFAOYSA-N 0 0 408.501 2.228 50 0 HEAARN CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 ZINC000001812550 557290443 /nfs/dbraw/zinc/29/04/43/557290443.db2.gz KXSQNNDUQDWLDA-GFCCVEGCSA-N 0 0 424.910 2.019 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000002353897 557339604 /nfs/dbraw/zinc/33/96/04/557339604.db2.gz KVFZAWQGDICWQX-UHFFFAOYSA-N 0 0 414.936 2.344 50 0 HEAARN O=C(CCN1C(=O)c2ccccc2C1=O)O[C@@H]1CSC[C@H]1NC(=O)c1ccccc1 ZINC000002601189 557359436 /nfs/dbraw/zinc/35/94/36/557359436.db2.gz BZSLCHGJWXNMDJ-QZTJIDSGSA-N 0 0 424.478 2.130 50 0 HEAARN CCOC[C@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(Cl)cc3)co2)CC1 ZINC000034677540 557365236 /nfs/dbraw/zinc/36/52/36/557365236.db2.gz VVYHBXRCQCDUMT-QGZVFWFLSA-N 0 0 422.913 2.095 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@@H]32)cc1 ZINC000002697734 557368652 /nfs/dbraw/zinc/36/86/52/557368652.db2.gz NMMJQMRQMYERHR-YAFCLFEMSA-N 0 0 421.446 2.198 50 0 HEAARN COCCn1c(=O)c2c(ncn2Cc2ccccc2)n(-c2cccc(OC)c2)c1=O ZINC000034692758 557373048 /nfs/dbraw/zinc/37/30/48/557373048.db2.gz YDHNZFDRVAVLFT-UHFFFAOYSA-N 0 0 406.442 2.052 50 0 HEAARN Cc1cnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)s1 ZINC000002836360 557399008 /nfs/dbraw/zinc/39/90/08/557399008.db2.gz XCGAPTHZSWAAAX-UHFFFAOYSA-N 0 0 402.505 2.241 50 0 HEAARN CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1 ZINC000002853385 557406026 /nfs/dbraw/zinc/40/60/26/557406026.db2.gz MGBJFLHUKVZJTL-AWEZNQCLSA-N 0 0 420.487 2.187 50 0 HEAARN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)Cc1ccccc1 ZINC000002864453 557411325 /nfs/dbraw/zinc/41/13/25/557411325.db2.gz BTIGKTUJZFIEHH-UHFFFAOYSA-N 0 0 418.515 2.053 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 ZINC000002864573 557411541 /nfs/dbraw/zinc/41/15/41/557411541.db2.gz ZDTLLGKQAGCZQS-UHFFFAOYSA-N 0 0 400.431 2.178 50 0 biogenic HEAARN CCOC(=O)[C@H]1CCCN1C(=O)c1ccc(OC)c(I)c1 ZINC000002867330 557412758 /nfs/dbraw/zinc/41/27/58/557412758.db2.gz PSLXUJUJGGNQCW-GFCCVEGCSA-N 0 0 403.216 2.468 50 0 HEAARN CCOC(=O)C1CCN(C(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)CC1 ZINC000002872218 557415419 /nfs/dbraw/zinc/41/54/19/557415419.db2.gz AVNJXNQGEWYFLL-MRXNPFEDSA-N 0 0 410.536 2.260 50 0 HEAARN Cc1cc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)ccc1Br ZINC000002881791 557419652 /nfs/dbraw/zinc/41/96/52/557419652.db2.gz TVVZQYURSBSQCM-UHFFFAOYSA-N 0 0 401.282 2.433 50 0 HEAARN CC(=O)Nc1ccc(N2C(=O)N[C@](NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1 ZINC000003641289 557495936 /nfs/dbraw/zinc/49/59/36/557495936.db2.gz PGVNQKSGLZQILU-SFHVURJKSA-N 0 0 420.347 2.390 50 0 HEAARN COC(=O)c1cc(I)cc(I)c1O ZINC000004015643 557505290 /nfs/dbraw/zinc/50/52/90/557505290.db2.gz GNPLRLCRSBLCKZ-UHFFFAOYSA-N 0 0 403.941 2.388 50 0 HEAARN COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCCOC(C)C)cc(OC)c1OC ZINC000004201991 557528635 /nfs/dbraw/zinc/52/86/35/557528635.db2.gz GLNUVQOJPBRIGB-QGZVFWFLSA-N 0 0 408.451 2.309 50 0 HEAARN CCOCCn1c(=O)c2c(nc3n(CCc4ccccc4)c(C)c(C)n32)n(C)c1=O ZINC000004250881 557532529 /nfs/dbraw/zinc/53/25/29/557532529.db2.gz CYWIAIBKLQVMQM-UHFFFAOYSA-N 0 0 409.490 2.045 50 0 HEAARN CCOC(=O)N1CCC(NC(=O)c2nccnc2C(=O)Nc2ccc(C)cc2)CC1 ZINC000004334887 557543270 /nfs/dbraw/zinc/54/32/70/557543270.db2.gz WHUMBPCZMRHHKD-UHFFFAOYSA-N 0 0 411.462 2.388 50 0 HEAARN CCOC(=O)[C@H]1CS[C@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)N1 ZINC000004377832 557548915 /nfs/dbraw/zinc/54/89/15/557548915.db2.gz WLIWLLUJPSFLBR-VXGBXAGGSA-N 0 0 406.382 2.077 50 0 HEAARN COc1cc(NC(=O)CN2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)cc(OC)c1 ZINC000009526701 557555581 /nfs/dbraw/zinc/55/55/81/557555581.db2.gz LTYDKLNWRYNGEK-UHFFFAOYSA-N 0 0 422.485 2.054 50 0 HEAARN O=C(CSc1nnc(CCCO)n1-c1ccccc1)NCC(=O)c1ccccc1 ZINC000004624133 557573763 /nfs/dbraw/zinc/57/37/63/557573763.db2.gz NXGGIJQZDHOHFB-UHFFFAOYSA-N 0 0 410.499 2.283 50 0 HEAARN Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 ZINC000004666991 557578930 /nfs/dbraw/zinc/57/89/30/557578930.db2.gz CCBIWNLNYBXYDO-UHFFFAOYSA-N 0 0 410.927 2.077 50 0 HEAARN CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 ZINC000004670175 557579068 /nfs/dbraw/zinc/57/90/68/557579068.db2.gz OEXWTDKKAKOUIS-UHFFFAOYSA-N 0 0 422.547 2.197 50 0 HEAARN O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 ZINC000004694952 557582169 /nfs/dbraw/zinc/58/21/69/557582169.db2.gz FZGFHIBLQPORBP-IBGZPJMESA-N 0 0 402.516 2.215 50 0 HEAARN COCCSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)s1 ZINC000004731951 557588252 /nfs/dbraw/zinc/58/82/52/557588252.db2.gz PLICNZMGGFUWBA-LLVKDONJSA-N 0 0 408.505 2.277 50 0 HEAARN Cc1nnc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccc(Cl)cc2)s1 ZINC000004748541 557592332 /nfs/dbraw/zinc/59/23/32/557592332.db2.gz PXFZELVZWXVWBE-UHFFFAOYSA-N 0 0 408.896 2.359 50 0 HEAARN COP(=O)(OC)O[C@@]1([C@@]2(O)C(=O)Nc3ccccc32)C(=O)Nc2ccccc21 ZINC000005102813 557636360 /nfs/dbraw/zinc/63/63/60/557636360.db2.gz YWQSGOXQGUYRGX-ZWKOTPCHSA-N 0 0 404.315 2.091 50 0 HEAARN C[C@@H](NC(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1)c1cccs1 ZINC000010566298 557681356 /nfs/dbraw/zinc/68/13/56/557681356.db2.gz XFPIHMIILTUROT-SNVBAGLBSA-N 0 0 414.530 2.285 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCC(=O)OC)c2ccccn2)cc1 ZINC000006208293 557694255 /nfs/dbraw/zinc/69/42/55/557694255.db2.gz MMRXJLFMIQUSLL-UHFFFAOYSA-N 0 0 419.503 2.322 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000006700386 557715876 /nfs/dbraw/zinc/71/58/76/557715876.db2.gz GCJOXPDWXWNRLS-UHFFFAOYSA-N 0 0 417.487 2.402 50 0 HEAARN O=C(CN(c1nc2ccccc2s1)S(=O)(=O)c1ccccc1)N1CCNC1=O ZINC000018597740 557737050 /nfs/dbraw/zinc/73/70/50/557737050.db2.gz OQNORAKFJLFRLA-UHFFFAOYSA-N 0 0 416.484 2.043 50 0 HEAARN COc1ccc(N2C[C@@H](C(=O)N3CCN(c4ccccc4)CC3)CC2=O)c(OC)c1 ZINC000007450983 557741870 /nfs/dbraw/zinc/74/18/70/557741870.db2.gz NSYDDSFWGLMTFJ-KRWDZBQOSA-N 0 0 409.486 2.406 50 0 HEAARN CCOC(=O)c1c(NC(=O)CN2C(=O)CS[C@@H](C)C2=O)sc2c1CCCC2 ZINC000002711190 557745119 /nfs/dbraw/zinc/74/51/19/557745119.db2.gz XXQHIKPNHKNZAJ-JTQLQIEISA-N 0 0 410.517 2.233 50 0 HEAARN COC(=O)COc1cccc2c1ccn(CC(=O)Nc1ccc(F)cc1F)c2=O ZINC000002712389 557745932 /nfs/dbraw/zinc/74/59/32/557745932.db2.gz QKRMKTQFIYYKQZ-UHFFFAOYSA-N 0 0 402.353 2.470 50 0 HEAARN Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000002762733 557755757 /nfs/dbraw/zinc/75/57/57/557755757.db2.gz GEBLSGPNGXVEHV-UHFFFAOYSA-N 0 0 402.398 2.476 50 0 HEAARN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(Br)cnn1C)CCC3 ZINC000002776667 557760819 /nfs/dbraw/zinc/76/08/19/557760819.db2.gz GZYHFPXQBQDTQN-UHFFFAOYSA-N 0 0 408.281 2.135 50 0 HEAARN O=C(NN1CCOCC1)c1ccn(COc2ccc(Cl)cc2Br)n1 ZINC000002792482 557764586 /nfs/dbraw/zinc/76/45/86/557764586.db2.gz VRKLKVQZRVAZTK-UHFFFAOYSA-N 0 0 415.675 2.313 50 0 HEAARN Cc1ccccc1N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCOCC2)CC1=O ZINC000008217295 557776500 /nfs/dbraw/zinc/77/65/00/557776500.db2.gz JPNOYVHPQVWCAQ-KRWDZBQOSA-N 0 0 407.470 2.459 50 0 HEAARN O=C(Nc1cccc(F)c1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000003007737 557781377 /nfs/dbraw/zinc/78/13/77/557781377.db2.gz MVEUPRPAKGXUMC-UHFFFAOYSA-N 0 0 409.417 2.461 50 0 HEAARN Cn1c2nc3n(c2c(=O)n(Cc2ccccc2F)c1=O)CCN3Cc1ccccc1 ZINC000003015560 557783401 /nfs/dbraw/zinc/78/34/01/557783401.db2.gz BBTQCXDDALDTPN-UHFFFAOYSA-N 0 0 405.433 2.104 50 0 HEAARN CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 ZINC000008636788 557797724 /nfs/dbraw/zinc/79/77/24/557797724.db2.gz RAGGZGKXSPTXOR-UHFFFAOYSA-N 0 0 421.295 2.423 50 0 HEAARN CCCn1c(=O)[nH]nc1SCC(=O)Nc1ccccc1C(=O)NCc1ccco1 ZINC000008746065 557805214 /nfs/dbraw/zinc/80/52/14/557805214.db2.gz OUNYGKQYMCCENO-UHFFFAOYSA-N 0 0 415.475 2.235 50 0 HEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c1 ZINC000008816500 557809880 /nfs/dbraw/zinc/80/98/80/557809880.db2.gz HBVYQKBTAYZVCH-ZDUSSCGKSA-N 0 0 414.389 2.391 50 0 HEAARN Cc1cc(C)n([C@H](C)CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)n1 ZINC000008844837 557811899 /nfs/dbraw/zinc/81/18/99/557811899.db2.gz VIKRQBWBIZFDMF-GOSISDBHSA-N 0 0 404.536 2.293 50 0 HEAARN CCC(=O)N1CCCN(CC(=O)N(C)Cc2cc(Br)cs2)CC1 ZINC000097504647 557814488 /nfs/dbraw/zinc/81/44/88/557814488.db2.gz CGFSGGOYKLDDTD-UHFFFAOYSA-N 0 0 402.358 2.413 50 0 HEAARN CCc1nc2sc([C@H](c3ccccc3F)[NH+]3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853744 557840474 /nfs/dbraw/zinc/84/04/74/557840474.db2.gz ITSJVPJIXABAIZ-HNNXBMFYSA-N 0 0 403.483 2.485 50 0 HEAARN C/C=C\c1ccc(OCC(=O)OCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)c(OC)c1 ZINC000097664288 557841341 /nfs/dbraw/zinc/84/13/41/557841341.db2.gz ZWXUEXZTCFMIOS-SCXUMTSISA-N 0 0 418.446 2.169 50 0 HEAARN COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc5c(c3)OCO5)[C@@H]4C2=O)c1 ZINC000009410308 557841574 /nfs/dbraw/zinc/84/15/74/557841574.db2.gz MXGQEFBWBJFCKR-ZDXOVATRSA-N 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CCN(CC)C(=O)Cn1cc(C(=O)NCc2csc(Cc3ccccc3)n2)nn1 ZINC000012431414 558405882 /nfs/dbraw/zinc/40/58/82/558405882.db2.gz LIQKEQAJDZXEEK-UHFFFAOYSA-N 0 0 412.519 2.124 50 0 HEAARN NC(=O)CN1c2ccccc2[C@]2(CC(=O)Nc3c2cnn3-c2ccc(F)cc2)C1=O ZINC000020730487 558406362 /nfs/dbraw/zinc/40/63/62/558406362.db2.gz DKHGZWRKNAYVRJ-NRFANRHFSA-N 0 0 405.389 2.121 50 0 HEAARN COC(=O)c1ccccc1NC(=O)c1cc(Br)ccc1-n1cnnn1 ZINC000020731513 558406607 /nfs/dbraw/zinc/40/66/07/558406607.db2.gz UTOIDKDNMAKAFG-UHFFFAOYSA-N 0 0 402.208 2.464 50 0 HEAARN COC(=O)c1nnsc1NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 ZINC000020733527 558407200 /nfs/dbraw/zinc/40/72/00/558407200.db2.gz INQHSJSBYCZABX-QMMMGPOBSA-N 0 0 414.365 2.335 50 0 HEAARN COC(=O)c1nnsc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 ZINC000020733531 558407300 /nfs/dbraw/zinc/40/73/00/558407300.db2.gz INQHSJSBYCZABX-MRVPVSSYSA-N 0 0 414.365 2.335 50 0 HEAARN CC1CCN(Cc2nnnn2CCCC(=O)N[C@@H](Cn2ccnc2)C(C)(C)C)CC1 ZINC000012433763 558407655 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HEAARN COc1ccc(CN2CCN(c3nccc(-c4c(C)nn(C)c4C)n3)CC2=O)cc1 ZINC000048175348 558843442 /nfs/dbraw/zinc/84/34/42/558843442.db2.gz BZUOYVIIDFZJGP-UHFFFAOYSA-N 0 0 406.490 2.351 50 0 HEAARN COc1ccc(NS(=O)(=O)c2ccc(Cc3cc(C)n[nH]c3=O)cc2)cc1OC ZINC000033026767 558847886 /nfs/dbraw/zinc/84/78/86/558847886.db2.gz QGWZMFYGDFBKIY-UHFFFAOYSA-N 0 0 415.471 2.487 50 0 HEAARN C[C@H](NS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](C(N)=O)C2)c1)c1ccccc1 ZINC000033026822 558848212 /nfs/dbraw/zinc/84/82/12/558848212.db2.gz RAKDYGUBIIQBFK-YJBOKZPZSA-N 0 0 415.515 2.064 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Cl)C1 ZINC000033028086 558851724 /nfs/dbraw/zinc/85/17/24/558851724.db2.gz LVESWDUWBXEPTO-ZDUSSCGKSA-N 0 0 416.927 2.442 50 0 HEAARN C[C@@H](C(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1)N1CCOCC1 ZINC000019228672 558853167 /nfs/dbraw/zinc/85/31/67/558853167.db2.gz ZGQHUAUAEVORCA-IBGZPJMESA-N 0 0 401.551 2.385 50 0 HEAARN O=C(c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2cccs2)c1)N1CCCC1 ZINC000033033291 558857514 /nfs/dbraw/zinc/85/75/14/558857514.db2.gz QOEZTXAXHXNPNX-UHFFFAOYSA-N 0 0 420.560 2.195 50 0 HEAARN CC(C)NC(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccccc2F)c1 ZINC000033033794 558857688 /nfs/dbraw/zinc/85/76/88/558857688.db2.gz CXVHVLNGCLXEJC-UHFFFAOYSA-N 0 0 420.510 2.174 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)cc1 ZINC000033037659 558862240 /nfs/dbraw/zinc/86/22/40/558862240.db2.gz RUVRDHBHHPVOJU-UHFFFAOYSA-N 0 0 424.526 2.442 50 0 HEAARN O=C(c1ccco1)N1CCN([C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1 ZINC000019342129 558872042 /nfs/dbraw/zinc/87/20/42/558872042.db2.gz SXEPLOATSJYNLY-OAHLLOKOSA-N 0 0 405.813 2.162 50 0 HEAARN O=C(NCCN1CCOCC1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000019374035 558880921 /nfs/dbraw/zinc/88/09/21/558880921.db2.gz UGWKLLIIFMZYRK-UHFFFAOYSA-N 0 0 419.407 2.477 50 0 HEAARN COC(=O)[C@]1(C(F)(F)F)N=C2Sc3cccc(C)c3N2C(N2CCOCC2)=N1 ZINC000004623201 558885520 /nfs/dbraw/zinc/88/55/20/558885520.db2.gz VPHMZMUJRAGHSK-MRXNPFEDSA-N 0 0 414.409 2.397 50 0 HEAARN O=C([C@H]1C[C@@H]1c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000057993032 558893173 /nfs/dbraw/zinc/89/31/73/558893173.db2.gz IZAVDLODVJWJNS-CVEARBPZSA-N 0 0 405.907 2.372 50 0 HEAARN Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1 ZINC000058004399 558894210 /nfs/dbraw/zinc/89/42/10/558894210.db2.gz MFLUJEKNJYKEBW-KRWDZBQOSA-N 0 0 412.538 2.361 50 0 HEAARN COC(=O)c1cc(Cl)c(NC(=O)NCc2ccc(-n3cncn3)nc2)cc1OC ZINC000058050383 558896853 /nfs/dbraw/zinc/89/68/53/558896853.db2.gz WXNXOKXEQTVEJJ-UHFFFAOYSA-N 0 0 416.825 2.433 50 0 HEAARN Cn1ncc2c1ncn(CC(=O)N[C@@H]1CCCc3nc(-c4ccccc4)sc31)c2=O ZINC000058115304 558899791 /nfs/dbraw/zinc/89/97/91/558899791.db2.gz MHORNLISDGHFCT-OAHLLOKOSA-N 0 0 420.498 2.447 50 0 HEAARN CS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(F)cc(N4CCOCC4)c3)ccc21 ZINC000058178736 558909920 /nfs/dbraw/zinc/90/99/20/558909920.db2.gz ZNMQAOAIRCRLCR-UHFFFAOYSA-N 0 0 419.478 2.237 50 0 HEAARN O=C(N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1)c1cccc(Oc2ccccc2)c1 ZINC000058217531 558912543 /nfs/dbraw/zinc/91/25/43/558912543.db2.gz FUIVQIKDECMHLM-PMACEKPBSA-N 0 0 400.500 2.470 50 0 HEAARN CC(C)NS(=O)(=O)c1cccc(C(=O)NCc2noc(-c3ccsc3)n2)c1 ZINC000058264343 558915374 /nfs/dbraw/zinc/91/53/74/558915374.db2.gz MXMCJZVZYJGXFX-UHFFFAOYSA-N 0 0 406.489 2.415 50 0 HEAARN COc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(OC)c1OC ZINC000019552859 558916110 /nfs/dbraw/zinc/91/61/10/558916110.db2.gz IXDMDZYRFMQNAZ-UHFFFAOYSA-N 0 0 424.494 2.358 50 0 HEAARN O=C(NCCCN1CCCC1=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000033249508 558916396 /nfs/dbraw/zinc/91/63/96/558916396.db2.gz FNKUHNCMDYNKDM-NRFANRHFSA-N 0 0 405.498 2.382 50 0 HEAARN CC1CCN(S(=O)(=O)CC(=O)N[C@H](c2ccc3c(c2)OCCO3)C2CC2)CC1 ZINC000058282579 558916489 /nfs/dbraw/zinc/91/64/89/558916489.db2.gz IQSLDUCUUSBHSJ-FQEVSTJZSA-N 0 0 408.520 2.087 50 0 HEAARN CCCNC(=O)C[C@@H](C(N)=O)N(CCC)C(=O)[C@H](C)Oc1ccc(Cl)cc1C ZINC000058289552 558916699 /nfs/dbraw/zinc/91/66/99/558916699.db2.gz JGMSTEUFISPTEB-HOCLYGCPSA-N 0 0 411.930 2.425 50 0 HEAARN Cc1nc2cccnc2n1-c1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1Cl ZINC000033249846 558918674 /nfs/dbraw/zinc/91/86/74/558918674.db2.gz FPNSMGDDFIKTGD-CYBMUJFWSA-N 0 0 404.879 2.299 50 0 HEAARN CCN1C(=O)c2cc(C(=O)NC3CCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000033249946 558919043 /nfs/dbraw/zinc/91/90/43/558919043.db2.gz LZXNDAYDRRAWCM-QFIPXVFZSA-N 0 0 415.538 2.239 50 0 HEAARN O=C1COc2cc(S(=O)(=O)NCCN3CCCc4ccccc43)c(Cl)cc2N1 ZINC000058369378 558922579 /nfs/dbraw/zinc/92/25/79/558922579.db2.gz SHXWGLHRZUDQIS-UHFFFAOYSA-N 0 0 421.906 2.402 50 0 HEAARN COc1cccc(CN2CCC[C@@]3(CCN(c4ncccc4C(N)=O)C3)C2=O)c1OC ZINC000072147471 558929563 /nfs/dbraw/zinc/92/95/63/558929563.db2.gz SWBUJGBYPOWCJQ-QHCPKHFHSA-N 0 0 424.501 2.217 50 0 HEAARN O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCc1ncc[nH]1 ZINC000072167920 558930170 /nfs/dbraw/zinc/93/01/70/558930170.db2.gz QIAYAOJQZZTWJJ-HXUWFJFHSA-N 0 0 403.486 2.084 50 0 HEAARN CCCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(C)cc3)s2)C1 ZINC000033263247 558932440 /nfs/dbraw/zinc/93/24/40/558932440.db2.gz ZGBLUYUHUBCYGP-AWEZNQCLSA-N 0 0 415.519 2.477 50 0 HEAARN CN(C)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 ZINC000059248859 558932596 /nfs/dbraw/zinc/93/25/96/558932596.db2.gz YSDIVFLJVQUVOS-UHFFFAOYSA-N 0 0 422.551 2.193 50 0 HEAARN COc1ccc(Cc2nnc(NC(=O)[C@@H]3CCCN(C(=O)N(C)C)C3)s2)cc1 ZINC000059745197 558938633 /nfs/dbraw/zinc/93/86/33/558938633.db2.gz QXKFEEIHNUSZDJ-CQSZACIVSA-N 0 0 403.508 2.470 50 0 HEAARN Cc1ccc2nc(CNC(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)cn2c1 ZINC000059924205 558939904 /nfs/dbraw/zinc/93/99/04/558939904.db2.gz ZDVCHCSEJKYIKT-UHFFFAOYSA-N 0 0 418.544 2.348 50 0 HEAARN Cc1cc(C(=O)OCC(=O)Nc2cccc3ncccc32)cc(S(N)(=O)=O)c1C ZINC000011202975 558945567 /nfs/dbraw/zinc/94/55/67/558945567.db2.gz JHYUUDFZPKXXLP-UHFFFAOYSA-N 0 0 413.455 2.295 50 0 HEAARN O=C(CCCn1nnnc1CN1CCOCC1)N1CCCC[C@@H]1c1cccc(F)c1 ZINC000019641903 558947764 /nfs/dbraw/zinc/94/77/64/558947764.db2.gz CMXJBEBVWHGUCW-LJQANCHMSA-N 0 0 416.501 2.178 50 0 HEAARN Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCC5CC5)CC4)c3CO2)cc1 ZINC000097943759 558948139 /nfs/dbraw/zinc/94/81/39/558948139.db2.gz XLVSWLSCUHIZMO-FQEVSTJZSA-N 0 0 423.517 2.236 50 0 HEAARN CC(=O)N1c2nc(C(=O)N3CCOCC3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21 ZINC000021785773 558950157 /nfs/dbraw/zinc/95/01/57/558950157.db2.gz YQOPKQVHHDNOET-SJORKVTESA-N 0 0 401.511 2.335 50 0 biogenic HEAARN CCOC(=O)c1noc2ncn([C@H](CC)C(=O)NCc3ccccc3Cl)c(=O)c12 ZINC000033059508 558951145 /nfs/dbraw/zinc/95/11/45/558951145.db2.gz FAVVAHNPVLVQSZ-CYBMUJFWSA-N 0 0 418.837 2.482 50 0 HEAARN COc1ccc(-c2cc(C(=O)NC3CCCCC3)[nH]n2)cc1S(=O)(=O)N(C)C ZINC000021806322 558952072 /nfs/dbraw/zinc/95/20/72/558952072.db2.gz HFJAINJVLBCTBB-UHFFFAOYSA-N 0 0 406.508 2.398 50 0 HEAARN CNS(=O)(=O)c1cc(-c2cc(C(=O)N[C@H]3CCCC[C@H]3C)[nH]n2)ccc1OC ZINC000021806255 558952161 /nfs/dbraw/zinc/95/21/61/558952161.db2.gz PTSXFHPGPQSLCU-OCCSQVGLSA-N 0 0 406.508 2.302 50 0 HEAARN Cc1noc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C)cc3C)c2=O)n1 ZINC000021873880 558961049 /nfs/dbraw/zinc/96/10/49/558961049.db2.gz RTXDTXSLOPWZCX-UHFFFAOYSA-N 0 0 419.441 2.158 50 0 HEAARN O=S(=O)(NCCNc1ccc(-n2cccn2)nn1)c1ccccc1C(F)(F)F ZINC000065361912 558972452 /nfs/dbraw/zinc/97/24/52/558972452.db2.gz ZBRWCXDMLFYQEM-UHFFFAOYSA-N 0 0 412.397 2.072 50 0 HEAARN COc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCOCC2)nn1 ZINC000065362463 558973219 /nfs/dbraw/zinc/97/32/19/558973219.db2.gz CUHDBGPFDPVIBN-INIZCTEOSA-N 0 0 420.473 2.290 50 0 HEAARN CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)CC)C1 ZINC000065363682 558974740 /nfs/dbraw/zinc/97/47/40/558974740.db2.gz QIYISZJBJVEPHI-CYBMUJFWSA-N 0 0 412.537 2.208 50 0 HEAARN CN(C(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)[C@H]1CCCC[C@@H]1O ZINC000072437170 558980527 /nfs/dbraw/zinc/98/05/27/558980527.db2.gz JLOGJVMHJISGLQ-OALUTQOASA-N 0 0 412.527 2.129 50 0 HEAARN CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCCC3)c(C)s2)no1 ZINC000033263968 558981554 /nfs/dbraw/zinc/98/15/54/558981554.db2.gz AIIFWENBPLCECX-UHFFFAOYSA-N 0 0 412.537 2.396 50 0 HEAARN COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(N2CC[C@H](CO)C2)nc1F ZINC000066054211 558983108 /nfs/dbraw/zinc/98/31/08/558983108.db2.gz LEWZNGHVDNDITL-CWRNSKLLSA-N 0 0 423.485 2.163 50 0 HEAARN Cc1nc2cc(OCc3nc(C(=O)N4CCN(C)C(=O)[C@@H]4C)co3)ccc2s1 ZINC000067541082 558987137 /nfs/dbraw/zinc/98/71/37/558987137.db2.gz HWNJFTPSGUDQQS-NSHDSACASA-N 0 0 400.460 2.474 50 0 HEAARN CCOc1cc2c(cc1NC(=O)CN1C(=O)c3ccccc3S1(=O)=O)O[C@@H](C)C2 ZINC000011233000 558987363 /nfs/dbraw/zinc/98/73/63/558987363.db2.gz UIUYWMJSAXIVLF-LBPRGKRZSA-N 0 0 416.455 2.192 50 0 HEAARN O=C(c1ccc(Br)cc1)N1CCN(c2cc(-n3cccn3)ncn2)CC1 ZINC000067612967 558988958 /nfs/dbraw/zinc/98/89/58/558988958.db2.gz SLVPQVHXJAFXHA-UHFFFAOYSA-N 0 0 413.279 2.387 50 0 HEAARN CCS(=O)(=O)N1CCC(C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)CC1 ZINC000067620688 558989502 /nfs/dbraw/zinc/98/95/02/558989502.db2.gz ZEPVWPCATLNARD-UHFFFAOYSA-N 0 0 406.508 2.065 50 0 HEAARN CN(C[C@H]1CCCO1)C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1 ZINC000067673863 558991250 /nfs/dbraw/zinc/99/12/50/558991250.db2.gz FNBIGECVGGKYCK-MRXNPFEDSA-N 0 0 402.470 2.387 50 0 HEAARN CN(CCC(N)=O)C(=O)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000067725269 558991859 /nfs/dbraw/zinc/99/18/59/558991859.db2.gz MWZUPRCXCVFAGY-QGZVFWFLSA-N 0 0 407.518 2.183 50 0 HEAARN COc1ccc(CC(=O)N2CCCN([C@@H]3CCN(CC4CC4)C3=O)CC2)cc1Cl ZINC000097138786 558996719 /nfs/dbraw/zinc/99/67/19/558996719.db2.gz UECBODWISMQVFF-LJQANCHMSA-N 0 0 419.953 2.436 50 0 HEAARN COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C(=O)c1ccncc1)C2 ZINC000077298883 559000691 /nfs/dbraw/zinc/00/06/91/559000691.db2.gz CTGMEWALZZURGC-LJQANCHMSA-N 0 0 415.515 2.080 50 0 HEAARN Cc1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N(C)Cc3cnccn3)[C@H]4C2=O)cc1C ZINC000077323670 559001586 /nfs/dbraw/zinc/00/15/86/559001586.db2.gz UXDZEYPXZZLVTO-SRYPRDQNSA-N 0 0 404.470 2.038 50 0 HEAARN Cn1c2ccc(S(=O)(=O)N3CCCC3)cc2nc1CCC(=O)N1CCCCC1 ZINC000077377415 559002667 /nfs/dbraw/zinc/00/26/67/559002667.db2.gz MEGCEHTWECCUGK-UHFFFAOYSA-N 0 0 404.536 2.303 50 0 HEAARN Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N(C)Cc3ccon3)[C@@H]4C2=O)cc1C ZINC000077387270 559003374 /nfs/dbraw/zinc/00/33/74/559003374.db2.gz PMLFTKMVBUPMJV-GJPOJAMWSA-N 0 0 407.470 2.232 50 0 HEAARN COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCC(F)(F)CC3)[C@H]4C2=O)c1 ZINC000077407090 559004040 /nfs/dbraw/zinc/00/40/40/559004040.db2.gz HXALIHHKUNBRRO-NYUBLWNDSA-N 0 0 418.440 2.235 50 0 HEAARN CC(C)c1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)N(C)CCn3cccn3)[C@H]4C2=O)cc1 ZINC000077438658 559005318 /nfs/dbraw/zinc/00/53/18/559005318.db2.gz BEYMHJDHDMVVLA-CIEVZJJWSA-N 0 0 420.513 2.452 50 0 HEAARN CN(Cc1ccccn1)C(=O)[C@@H]1[C@H]2C(=O)N(Cc3ccc(F)cc3)C[C@@]23C=C[C@@H]1O3 ZINC000077484875 559006840 /nfs/dbraw/zinc/00/68/40/559006840.db2.gz QZVDYSFTGPESLH-MXBUBSDBSA-N 0 0 407.445 2.161 50 0 HEAARN O=C([C@H]1[C@H]2C(=O)N(C3CCCCCC3)C[C@@]23C=C[C@@H]1O3)N1C[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1 ZINC000077521887 559008339 /nfs/dbraw/zinc/00/83/39/559008339.db2.gz OIDYHKGRIOREPZ-LUJQGDRDSA-N 0 0 412.530 2.127 50 0 HEAARN Cc1c[nH]c(CN(C)C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(C)c(C)c5)C(=O)[C@@H]24)O3)n1 ZINC000077555503 559009178 /nfs/dbraw/zinc/00/91/78/559009178.db2.gz GREVRFIKRFEGCU-CLWLKPMESA-N 0 0 406.486 2.280 50 0 HEAARN O=C(Cc1ccc(Cl)cc1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1 ZINC000023134543 559018040 /nfs/dbraw/zinc/01/80/40/559018040.db2.gz JANINNUUVCGEGU-UHFFFAOYSA-N 0 0 414.872 2.342 50 0 HEAARN COc1cccc([C@@H](c2sc3nc(C)nn3c2[O-])[NH+]2CCC(C(N)=O)CC2)c1 ZINC000023157852 559022487 /nfs/dbraw/zinc/02/24/87/559022487.db2.gz FAJSITFMRJGSMV-HNNXBMFYSA-N 0 0 401.492 2.100 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC[C@H](C(F)(F)F)C1 ZINC000023173093 559025464 /nfs/dbraw/zinc/02/54/64/559025464.db2.gz AISMGDRFXCVRSY-AWEZNQCLSA-N 0 0 405.442 2.283 50 0 HEAARN O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccc2c(c1)OCO2 ZINC000004740470 559043285 /nfs/dbraw/zinc/04/32/85/559043285.db2.gz AONDQUJPOWLYRN-HNNXBMFYSA-N 0 0 404.444 2.125 50 0 HEAARN Cc1ccc(Cn2c3nn(Cc4ccccc4C)c(=O)n3c3cn(C)nc3c2=O)cc1 ZINC000033280869 559043653 /nfs/dbraw/zinc/04/36/53/559043653.db2.gz CBBVVAGEKQVBGZ-UHFFFAOYSA-N 0 0 414.469 2.258 50 0 HEAARN Cc1cccc(Sc2nccnc2SCC(=O)NCCN2CCOCC2)c1 ZINC000033289069 559044442 /nfs/dbraw/zinc/04/44/42/559044442.db2.gz WFPCOHJJXFINLI-UHFFFAOYSA-N 0 0 404.561 2.477 50 0 HEAARN Cc1ccc2c(c1)c1ncn(Cc3nc(C4CC4)no3)c(=O)c1n2CC(=O)NC(C)C ZINC000033281238 559044834 /nfs/dbraw/zinc/04/48/34/559044834.db2.gz CWGZZNRJMWGSNQ-UHFFFAOYSA-N 0 0 420.473 2.493 50 0 HEAARN COc1cccc(CN(C)CC(=O)Nc2oc(C)c3c2c(=O)[nH]nc3C)c1OC ZINC000011292883 559050440 /nfs/dbraw/zinc/05/04/40/559050440.db2.gz UGTVHJKTQMPJBC-UHFFFAOYSA-N 0 0 400.435 2.221 50 0 HEAARN Cc1ccc(NC(=O)Cn2nc3c4sc(N5CCCC5)nc4ncn3c2=O)c(C)c1 ZINC000033309053 559052989 /nfs/dbraw/zinc/05/29/89/559052989.db2.gz IYXKFJPFQJYKBS-UHFFFAOYSA-N 0 0 423.502 2.356 50 0 HEAARN Cc1cccc(C)c1NC(=O)Cn1nc2c3sc(N4CCCC4)nc3ncn2c1=O ZINC000033309103 559053068 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422.595 2.388 50 0 HEAARN CCO[C@H](C)c1noc(CN2CCCN(CC(=O)N[C@H]3CCCC[C@@H]3C)CC2)n1 ZINC000252677061 559279360 /nfs/dbraw/zinc/27/93/60/559279360.db2.gz XZWGLMSHAICDKH-KSZLIROESA-N 0 0 407.559 2.370 50 0 HEAARN COc1ccccc1CN(C)C(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O ZINC000005167794 559287055 /nfs/dbraw/zinc/28/70/55/559287055.db2.gz YYZILADYUXGPCW-HSZRJFAPSA-N 0 0 407.470 2.437 50 0 HEAARN CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(=O)NC1CCCC1 ZINC000005168316 559287123 /nfs/dbraw/zinc/28/71/23/559287123.db2.gz SQWYTVTWFXPRKD-KRWDZBQOSA-N 0 0 423.897 2.406 50 0 HEAARN Cc1noc(C)c1CN1CC[NH+](C[C@H](CC(=O)Nc2ccccc2)C(=O)[O-])CC1 ZINC000061718181 559293018 /nfs/dbraw/zinc/29/30/18/559293018.db2.gz YCRDZWAMIDSXDT-KRWDZBQOSA-N 0 0 400.479 2.139 50 0 HEAARN O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1 ZINC000012360180 560211678 /nfs/dbraw/zinc/21/16/78/560211678.db2.gz JYCNUTVEFWCQRE-UHFFFAOYSA-N 0 0 409.417 2.252 50 0 biogenic,in-vitro HEAARN COCCCN1C(=O)c2ccc(C(=O)Nc3c4c(nn3C)CSC4)cc2C1=O ZINC000061721953 560538013 /nfs/dbraw/zinc/53/80/13/560538013.db2.gz KSGQDKJOMADODR-UHFFFAOYSA-N 0 0 400.460 2.052 50 0 HEAARN Cn1c2cc(Br)c(S(=O)(=O)N3CCCCCC3)cc2n(C)c1=O ZINC000078876334 560540647 /nfs/dbraw/zinc/54/06/47/560540647.db2.gz GCQNWNXQEQLPBJ-UHFFFAOYSA-N 0 0 402.314 2.204 50 0 HEAARN C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O ZINC000005218662 560544003 /nfs/dbraw/zinc/54/40/03/560544003.db2.gz SZENFVCQUXDJJZ-IBGZPJMESA-N 0 0 403.341 2.099 50 0 HEAARN COc1ccc(N2C[C@@H](C(=O)N[C@H](C(=O)N3CCCCC3)C(C)C)CC2=O)cc1 ZINC000005243897 560550041 /nfs/dbraw/zinc/55/00/41/560550041.db2.gz NRKYAUBGWGPYSO-JXFKEZNVSA-N 0 0 401.507 2.201 50 0 HEAARN Cc1c(NC(=O)C[C@@H]([NH2+]CCc2ccccc2)C(=O)[O-])c(=O)n(-c2ccccc2)n1C ZINC000005258949 560551068 /nfs/dbraw/zinc/55/10/68/560551068.db2.gz QEEFYPMJWLCMKD-LJQANCHMSA-N 0 0 422.485 2.099 50 0 HEAARN C[C@@H](OC(=O)c1cn(C)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000005261555 560552717 /nfs/dbraw/zinc/55/27/17/560552717.db2.gz IGJXILNIHIMKIW-GFCCVEGCSA-N 0 0 401.444 2.010 50 0 HEAARN CC(=O)c1ccc(NC(=O)Cn2c(CC(=O)N3CCOCC3)nc3ccccc32)cc1 ZINC000005265037 560553423 /nfs/dbraw/zinc/55/34/23/560553423.db2.gz OWORPOMZQWLDJL-UHFFFAOYSA-N 0 0 420.469 2.279 50 0 HEAARN Cc1nn2c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)o3)nnc2c2ccccc12 ZINC000005265713 560553577 /nfs/dbraw/zinc/55/35/77/560553577.db2.gz CXSSVSDNHGXPLR-ZDUSSCGKSA-N 0 0 413.459 2.303 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)N[C@H](C(=O)NCc3ccco3)C(C)C)CC2=O)cc1 ZINC000005266737 560554181 /nfs/dbraw/zinc/55/41/81/560554181.db2.gz QLZSLIYCCLEARL-QRWLVFNGSA-N 0 0 413.474 2.098 50 0 HEAARN COc1ccc(CN2C(=O)N[C@H](CCC(=O)NCc3nc4ccccc4[nH]3)C2=O)cc1 ZINC000206245083 560555040 /nfs/dbraw/zinc/55/50/40/560555040.db2.gz CKHPGOAAAVYHJD-GOSISDBHSA-N 0 0 421.457 2.089 50 0 HEAARN COc1ccc(CN2C(=O)N[C@H](CC(=O)N(C)Cc3ccccc3)C2=O)cc1OC ZINC000206241072 560555319 /nfs/dbraw/zinc/55/53/19/560555319.db2.gz WUJFFYGEFANRNX-QGZVFWFLSA-N 0 0 411.458 2.173 50 0 HEAARN O=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)NCCc1c[nH]c2ccccc12 ZINC000206242900 560555461 /nfs/dbraw/zinc/55/54/61/560555461.db2.gz WOXMTQDIOFNKEH-HXUWFJFHSA-N 0 0 404.470 2.380 50 0 HEAARN COc1ccc(-n2nc(C(=O)N3CCCC3)/c(=N/C(=O)c3ccncc3)s2)cc1 ZINC000005274608 560561409 /nfs/dbraw/zinc/56/14/09/560561409.db2.gz DOUWXGQMFUPHPI-QOCHGBHMSA-N 0 0 409.471 2.315 50 0 HEAARN O=C(Cn1cc(C(F)(F)F)ccc1=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000005324951 560565186 /nfs/dbraw/zinc/56/51/86/560565186.db2.gz GAPJJLRIASALAC-HNNXBMFYSA-N 0 0 414.405 2.087 50 0 HEAARN COC(=O)CCNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2 ZINC000062001447 560565797 /nfs/dbraw/zinc/56/57/97/560565797.db2.gz ZLEWBUQSLHAOJI-UHFFFAOYSA-N 0 0 403.431 2.263 50 0 biogenic HEAARN CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)NC4CCCC4)CC3)sc2c1 ZINC000062017479 560567037 /nfs/dbraw/zinc/56/70/37/560567037.db2.gz MSUQBWADECAMAG-UHFFFAOYSA-N 0 0 408.549 2.474 50 0 HEAARN CS(=O)(=O)N1CCC(C(=O)N(CCc2ccccc2)Cc2ccccn2)CC1 ZINC000062017921 560567150 /nfs/dbraw/zinc/56/71/50/560567150.db2.gz SZXYBUIMZPDBCR-UHFFFAOYSA-N 0 0 401.532 2.325 50 0 HEAARN CCOC(=O)N1CCN(C(=O)C2CN(c3nc4ccc(OC)cc4s3)C2)CC1 ZINC000062023120 560567577 /nfs/dbraw/zinc/56/75/77/560567577.db2.gz UVVZKPSJFBPDSV-UHFFFAOYSA-N 0 0 404.492 2.042 50 0 HEAARN COc1ccc(N2C[C@@H](C(=O)N[C@@H](C)C(=O)NC3CCCCCC3)CC2=O)cc1 ZINC000005321561 560568226 /nfs/dbraw/zinc/56/82/26/560568226.db2.gz WYNIOGISSVKCKJ-HOTGVXAUSA-N 0 0 401.507 2.392 50 0 HEAARN COc1cccc(-c2ccc(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)n2)c1 ZINC000005400163 560583345 /nfs/dbraw/zinc/58/33/45/560583345.db2.gz BDGMMABURWBXSN-UHFFFAOYSA-N 0 0 423.469 2.295 50 0 HEAARN O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1ccco1 ZINC000002461727 560586704 /nfs/dbraw/zinc/58/67/04/560586704.db2.gz RTZWLKGPIXWXQW-UHFFFAOYSA-N 0 0 406.236 2.142 50 0 HEAARN COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@@]12c1ccccc1N(Cc1ccccc1)C2=O ZINC000005454061 560589720 /nfs/dbraw/zinc/58/97/20/560589720.db2.gz XWMMOMUUPRHPMF-QHCPKHFHSA-N 0 0 416.437 2.287 50 0 HEAARN Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccccc3Br)nc2n1 ZINC000003517189 560595971 /nfs/dbraw/zinc/59/59/71/560595971.db2.gz YGDIYQVYPPALOI-UHFFFAOYSA-N 0 0 404.224 2.299 50 0 HEAARN CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1 ZINC000003529432 560596117 /nfs/dbraw/zinc/59/61/17/560596117.db2.gz IRESNSDNTJUQEZ-UHFFFAOYSA-N 0 0 405.410 2.290 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc3c(s2)CCCCC3)cc1 ZINC000003551593 560596469 /nfs/dbraw/zinc/59/64/69/560596469.db2.gz XMWDCTPLVGWDTH-UHFFFAOYSA-N 0 0 408.501 2.460 50 0 HEAARN COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1 ZINC000003557547 560596550 /nfs/dbraw/zinc/59/65/50/560596550.db2.gz OPNCVGXWKIXGJW-UHFFFAOYSA-N 0 0 402.516 2.388 50 0 HEAARN CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1 ZINC000005585506 560625871 /nfs/dbraw/zinc/62/58/71/560625871.db2.gz XUVOSDCKTRGHGJ-UHFFFAOYSA-N 0 0 405.428 2.047 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(=O)Nc2ccccc2F)c1C ZINC000005326330 560625873 /nfs/dbraw/zinc/62/58/73/560625873.db2.gz KWQBJCBMRODZJI-UHFFFAOYSA-N 0 0 405.382 2.452 50 0 HEAARN CCCCN(C(=O)COc1ccc(C)c(C)c1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000005634430 560635148 /nfs/dbraw/zinc/63/51/48/560635148.db2.gz ZHZXXZXOWIIVRX-UHFFFAOYSA-N 0 0 402.495 2.358 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1cccs1 ZINC000007640485 560635971 /nfs/dbraw/zinc/63/59/71/560635971.db2.gz SHYGBJBZWWVGEC-QPJJXVBHSA-N 0 0 408.501 2.430 50 0 HEAARN COc1cc(-c2nc3n(n2)[C@H](c2cccnc2)C(C(N)=O)=C(C)N3)cc(OC)c1OC ZINC000017243423 560705249 /nfs/dbraw/zinc/70/52/49/560705249.db2.gz ZXCOLGKORMTXAD-QGZVFWFLSA-N 0 0 422.445 2.140 50 0 HEAARN CC[C@@H]([NH2+]C[C@H](O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)[O-] ZINC000017268574 560706476 /nfs/dbraw/zinc/70/64/76/560706476.db2.gz DEHXSMCVBKYMLA-PKOBYXMFSA-N 0 0 424.494 2.143 50 0 HEAARN O=C(NC1CC1)[C@@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccccc1 ZINC000017666405 560722181 /nfs/dbraw/zinc/72/21/81/560722181.db2.gz PPRLGAHOAGMMBE-NRFANRHFSA-N 0 0 403.438 2.468 50 0 HEAARN COc1ccc(C(=O)C2=C3C(O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3C=CC=NN23)cc1 ZINC000017720515 560724052 /nfs/dbraw/zinc/72/40/52/560724052.db2.gz YELLXRRBVLGLOM-LWYYNNOASA-N 0 0 401.422 2.292 50 0 HEAARN Nc1cc(Cl)ccc1C(=O)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000017727510 560724281 /nfs/dbraw/zinc/72/42/81/560724281.db2.gz ADOQTNVRIQLVPS-AWEZNQCLSA-N 0 0 414.911 2.037 50 0 HEAARN CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1 ZINC000001138149 560727235 /nfs/dbraw/zinc/72/72/35/560727235.db2.gz GZKRZFZCOJOKJJ-UHFFFAOYSA-N 0 0 406.298 2.422 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccco3)CC2)cc1OC ZINC000017790710 560728328 /nfs/dbraw/zinc/72/83/28/560728328.db2.gz VQYOXOYXWYKGQO-UHFFFAOYSA-N 0 0 422.503 2.356 50 0 HEAARN O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000017846935 560729511 /nfs/dbraw/zinc/72/95/11/560729511.db2.gz PIJHWHGLIIJMMN-LJQANCHMSA-N 0 0 420.918 2.318 50 0 HEAARN O=C([C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCOCC1 ZINC000004839781 560736785 /nfs/dbraw/zinc/73/67/85/560736785.db2.gz OHIJXYWMVZVALE-LBPRGKRZSA-N 0 0 407.319 2.253 50 0 HEAARN CCOc1ccc2[nH]c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc2c1 ZINC000005667526 560738916 /nfs/dbraw/zinc/73/89/16/560738916.db2.gz BOGWWQAOCVCKKM-UHFFFAOYSA-N 0 0 406.489 2.340 50 0 HEAARN COC(=O)c1ccc(S(=O)(=O)NCCn2ccn3nc(-c4ccco4)cc23)cc1 ZINC000206751768 560742055 /nfs/dbraw/zinc/74/20/55/560742055.db2.gz FWPRITWHGAAFTP-UHFFFAOYSA-N 0 0 414.443 2.161 50 0 HEAARN O=C(Cn1cnc2ccccc2c1=O)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 ZINC000206789114 560747491 /nfs/dbraw/zinc/74/74/91/560747491.db2.gz NNTFOOKFTVWFOO-CQSZACIVSA-N 0 0 417.391 2.205 50 0 HEAARN NC(=O)NCCCCCC(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O ZINC000097997214 560758819 /nfs/dbraw/zinc/75/88/19/560758819.db2.gz WMGRYDYHAWVJLU-NTCAYCPXSA-N 0 0 422.482 2.207 50 0 HEAARN Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)c1ccccc1 ZINC000009426786 560758966 /nfs/dbraw/zinc/75/89/66/560758966.db2.gz UCGSPSMGMWDCTB-UHFFFAOYSA-N 0 0 410.455 2.449 50 0 HEAARN CCc1nc(-c2c(=O)n(CC(=O)Nc3cc(C)ccc3C)c(=O)n3c2CCCC3)no1 ZINC000169763859 560765899 /nfs/dbraw/zinc/76/58/99/560765899.db2.gz JHUUOBIHGFYCCO-UHFFFAOYSA-N 0 0 423.473 2.214 50 0 HEAARN CCc1nc(-c2c(=O)n(CC(=O)Nc3ccc(CC)cc3)c(=O)n3c2CCCC3)no1 ZINC000169763932 560765909 /nfs/dbraw/zinc/76/59/09/560765909.db2.gz WZFQGZOWJIAYDP-UHFFFAOYSA-N 0 0 423.473 2.160 50 0 HEAARN Cc1ccc(S(=O)(=O)N[C@H](C(=O)O[C@@H](C)C(=O)N2CCCCC2)C(C)C)cc1 ZINC000011488032 560772213 /nfs/dbraw/zinc/77/22/13/560772213.db2.gz KLLMWOQDLJMKOT-WMZOPIPTSA-N 0 0 410.536 2.242 50 0 HEAARN COc1ccc(C(=O)C2=C3C(O)N(c4cccc(F)c4)C(=O)[C@H]3[C@@H]3C=CC=NN23)cc1 ZINC000018068213 560774569 /nfs/dbraw/zinc/77/45/69/560774569.db2.gz LYLIMNMKLNYHHZ-LWYYNNOASA-N 0 0 419.412 2.431 50 0 HEAARN COc1ccc(C(=O)N2CCC[C@]3(C2)NC(=O)N(Cc2ccccc2)C3=O)cc1OC ZINC000583649126 560778439 /nfs/dbraw/zinc/77/84/39/560778439.db2.gz ZCOJRQJQJWVWJJ-HSZRJFAPSA-N 0 0 423.469 2.431 50 0 HEAARN O=C(COc1ccc(F)cc1)NCc1nc([C@@H]2CC(=O)N(Cc3ccccc3)C2)no1 ZINC000583648896 560779029 /nfs/dbraw/zinc/77/90/29/560779029.db2.gz CRANTHJCDWGDBA-MRXNPFEDSA-N 0 0 424.432 2.420 50 0 HEAARN COc1ccc([C@@H](O)Cn2cnc(C(=O)N3CCN(c4ccccc4C)CC3)n2)cc1 ZINC000583648934 560779142 /nfs/dbraw/zinc/77/91/42/560779142.db2.gz FOLCWZIFPTYFGH-NRFANRHFSA-N 0 0 421.501 2.291 50 0 HEAARN Cn1ccnc1[C@H](NC(=O)c1c2c(sc1-n1cnnn1)CCC2)c1ccccc1 ZINC000583652517 560779326 /nfs/dbraw/zinc/77/93/26/560779326.db2.gz ISHBLNSDSKRGNW-QGZVFWFLSA-N 0 0 405.487 2.465 50 0 HEAARN C[C@@H](NC(=O)CNC(=O)c1ccc(Br)o1)c1ccc(-n2cncn2)cc1 ZINC000018159545 560780197 /nfs/dbraw/zinc/78/01/97/560780197.db2.gz NQIFSYYEELYWHS-LLVKDONJSA-N 0 0 418.251 2.230 50 0 HEAARN Cc1nc(COc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)no1 ZINC000014774030 560780260 /nfs/dbraw/zinc/78/02/60/560780260.db2.gz GIHQHVIVPYORFS-UHFFFAOYSA-N 0 0 416.459 2.460 50 0 HEAARN COC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O ZINC000005681200 560781450 /nfs/dbraw/zinc/78/14/50/560781450.db2.gz YWIZQJOHWVZVOF-HXUWFJFHSA-N 0 0 413.455 2.257 50 0 HEAARN CCOC(=O)c1s/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)n(C)c1C ZINC000101142493 560788510 /nfs/dbraw/zinc/78/85/10/560788510.db2.gz YQHZPHXZFZBZSI-FMQUCBEESA-N 0 0 424.544 2.394 50 0 HEAARN O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c([O-])c1CN1CCOCC1 ZINC000101373717 560793477 /nfs/dbraw/zinc/79/34/77/560793477.db2.gz VTWRDCVTJZVHIN-UHFFFAOYSA-N 0 0 419.909 2.153 50 0 HEAARN Nc1nc(O)c([C@@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)s1 ZINC000101505169 560796610 /nfs/dbraw/zinc/79/66/10/560796610.db2.gz XDCMJIAGAMCDCL-RDTXWAMCSA-N 0 0 405.838 2.170 50 0 HEAARN O=c1cc(NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2o1 ZINC000101661620 560798119 /nfs/dbraw/zinc/79/81/19/560798119.db2.gz VTPPCARTRBZFKU-UHFFFAOYSA-N 0 0 413.499 2.211 50 0 HEAARN COC(=O)c1cc(N[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc(C(=O)OC)c1 ZINC000102122681 560807781 /nfs/dbraw/zinc/80/77/81/560807781.db2.gz SSNVWPYFFWTNKV-KRWDZBQOSA-N 0 0 412.398 2.012 50 0 HEAARN O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)OCC(=O)c1ccc(Br)s1 ZINC000102242135 560808900 /nfs/dbraw/zinc/80/89/00/560808900.db2.gz OVTLDLJTQHDWPM-NXEZZACHSA-N 0 0 414.277 2.412 50 0 HEAARN Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cccc1F ZINC000013956692 560831071 /nfs/dbraw/zinc/83/10/71/560831071.db2.gz MBMUXGDSZNFLHK-UHFFFAOYSA-N 0 0 407.402 2.347 50 0 HEAARN COC(=O)C1=C(N)Oc2c3ccccc3oc(=O)c2[C@@H]1C1=C[C@@H](OC)[C@@H](OC)C=C1 ZINC000103138411 560838721 /nfs/dbraw/zinc/83/87/21/560838721.db2.gz MVCKTNYWJVFVKB-XHSDSOJGSA-N 0 0 411.410 2.139 50 0 HEAARN Cn1ccnc1C(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1 ZINC000103593421 560843561 /nfs/dbraw/zinc/84/35/61/560843561.db2.gz AJZLJFBQUGALFR-CALCHBBNSA-N 0 0 408.458 2.155 50 0 HEAARN COCCN1CC[C@H](N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000096310666 560848643 /nfs/dbraw/zinc/84/86/43/560848643.db2.gz SZBBADLGMJKZBJ-KRWDZBQOSA-N 0 0 413.440 2.101 50 0 HEAARN O=C(COc1cccc(Cl)c1)N1CCCN([C@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097096507 560849352 /nfs/dbraw/zinc/84/93/52/560849352.db2.gz DVRFBXUFKLKNOR-IBGZPJMESA-N 0 0 405.926 2.264 50 0 HEAARN COC(=O)C1=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@@]2(c2ccc(Cl)cc2)NN1 ZINC000005750417 560871165 /nfs/dbraw/zinc/87/11/65/560871165.db2.gz YMULZKJFPXVFTC-KKSFZXQISA-N 0 0 411.845 2.474 50 0 HEAARN C[C@H](NC(=O)COC(=O)c1csc(S(N)(=O)=O)c1)c1cc2ccccc2o1 ZINC000018388943 560876257 /nfs/dbraw/zinc/87/62/57/560876257.db2.gz LALUESLQWDVAKT-JTQLQIEISA-N 0 0 408.457 2.176 50 0 HEAARN O=C(Nc1ccc(F)c(F)c1)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000012030883 560887188 /nfs/dbraw/zinc/88/71/88/560887188.db2.gz XYCZNFVYYGJBHK-CQSZACIVSA-N 0 0 415.439 2.178 50 0 HEAARN O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F ZINC000012031339 560887285 /nfs/dbraw/zinc/88/72/85/560887285.db2.gz OBEGELYJQSZLQE-AWEZNQCLSA-N 0 0 415.439 2.178 50 0 HEAARN O=C(Nc1ccc(F)c(F)c1)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000012030025 560887570 /nfs/dbraw/zinc/88/75/70/560887570.db2.gz MPOVERCFJOZILY-AWEZNQCLSA-N 0 0 415.439 2.178 50 0 HEAARN COc1ccccc1OCC(=O)Nc1cc(C2CC2)nn1-c1nc(C)c(C)c(=O)[nH]1 ZINC000012127140 560889688 /nfs/dbraw/zinc/88/96/88/560889688.db2.gz BRIDYABNZWBIKW-UHFFFAOYSA-N 0 0 409.446 2.476 50 0 HEAARN Cc1cccc(C(=O)N[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)c1 ZINC000012154678 560890113 /nfs/dbraw/zinc/89/01/13/560890113.db2.gz XFEJLZGLGQNSQT-CQSZACIVSA-N 0 0 401.488 2.193 50 0 HEAARN COc1ccc(NC(C)=O)cc1NC(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1 ZINC000012229774 560896112 /nfs/dbraw/zinc/89/61/12/560896112.db2.gz AFPCFPPYOTZMAA-UHFFFAOYSA-N 0 0 421.837 2.432 50 0 HEAARN COc1cc(Br)c(NC(=O)N2CCN(C[C@H](C)O)[C@@H](C)C2)cc1OC ZINC000107508707 560896465 /nfs/dbraw/zinc/89/64/65/560896465.db2.gz PQSYHZYOPLMTAV-RYUDHWBXSA-N 0 0 416.316 2.385 50 0 HEAARN C[C@@H]1CN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)C[C@H](C)O1 ZINC000108825684 568419607 /nfs/dbraw/zinc/41/96/07/568419607.db2.gz SRZZXDUGERGZOP-KIMHZCHSSA-N 0 0 401.507 2.387 50 0 HEAARN COc1ccc(OC)c(NC(=O)Cn2nc3ccc(SC(C)(C)C)nn3c2=O)c1 ZINC000045970895 568422959 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COc1ccccc1C(=O)Nc1cc2c(cc1S(=O)(=O)C(C)C)n(C)c(=O)n2C ZINC000046145763 568430601 /nfs/dbraw/zinc/43/06/01/568430601.db2.gz PNLCXHATQSHTPA-UHFFFAOYSA-N 0 0 417.487 2.320 50 0 HEAARN O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCC[C@@H](c2nnc3ccccn32)C1 ZINC000048235148 568432815 /nfs/dbraw/zinc/43/28/15/568432815.db2.gz BBIKQIWHLDXDHC-MRXNPFEDSA-N 0 0 424.505 2.080 50 0 HEAARN Cc1cc(C)n(C[C@H](C)CNC(=O)c2sccc2S(=O)(=O)N2CCCC2)n1 ZINC000048236467 568432944 /nfs/dbraw/zinc/43/29/44/568432944.db2.gz YQYDZLWGEHVPOX-CYBMUJFWSA-N 0 0 410.565 2.412 50 0 HEAARN C[C@@H]1CN(Cc2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)C[C@H](C)O1 ZINC000048237256 568433121 /nfs/dbraw/zinc/43/31/21/568433121.db2.gz GAEWNAINHFGUIV-GASCZTMLSA-N 0 0 421.519 2.391 50 0 HEAARN COc1ccc(OC)c2c1CN(Cc1ccc(S(=O)(=O)N3CCCC3)o1)C[C@H]2O ZINC000048248742 568433259 /nfs/dbraw/zinc/43/32/59/568433259.db2.gz LASIOTBFQZOQQW-MRXNPFEDSA-N 0 0 422.503 2.131 50 0 HEAARN CCn1c2ccccc2n(CC(=O)NC2CCN(C(=O)c3ccccc3F)CC2)c1=O ZINC000048263937 568433799 /nfs/dbraw/zinc/43/37/99/568433799.db2.gz SOFMAAGIIRSRHB-UHFFFAOYSA-N 0 0 424.476 2.383 50 0 HEAARN CC(=O)Nc1ccc(C)c(NC(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)c1 ZINC000048271926 568433967 /nfs/dbraw/zinc/43/39/67/568433967.db2.gz LCZSSFPIKYTKFZ-UHFFFAOYSA-N 0 0 401.467 2.330 50 0 HEAARN C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccc(-c3nccs3)cc2)C[C@H](C)O1 ZINC000048274268 568434252 /nfs/dbraw/zinc/43/42/52/568434252.db2.gz DTZYEUKTBNRYMR-KBPBESRZSA-N 0 0 424.548 2.371 50 0 HEAARN O=C(Nc1cccc(C(=O)N2CCOCC2)c1)[C@H]1CCCN(C(=O)N2CCCC2)C1 ZINC000048252629 568434420 /nfs/dbraw/zinc/43/44/20/568434420.db2.gz UKDGIBJFXNAMLM-SFHVURJKSA-N 0 0 414.506 2.025 50 0 HEAARN COc1ccc(C)cc1C(=O)CCC(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1 ZINC000048289416 568434933 /nfs/dbraw/zinc/43/49/33/568434933.db2.gz MELDEOUACKVVEP-UHFFFAOYSA-N 0 0 412.490 2.121 50 0 HEAARN O=C(NCc1ccc(N2CCCCCC2)nc1)c1cccc(CN2C(=O)CNC2=O)c1 ZINC000048300752 568437369 /nfs/dbraw/zinc/43/73/69/568437369.db2.gz REULIBNKHZZKJH-UHFFFAOYSA-N 0 0 421.501 2.444 50 0 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Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)c2cccn(C)c2=O)cc1 ZINC000049486672 568450859 /nfs/dbraw/zinc/45/08/59/568450859.db2.gz NPBPMUNWEKAOFU-KRWDZBQOSA-N 0 0 417.531 2.057 50 0 HEAARN COC(=O)CNC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1-n1cccc1 ZINC000049547867 568451573 /nfs/dbraw/zinc/45/15/73/568451573.db2.gz IPDDUJUHFVFKDB-UHFFFAOYSA-N 0 0 408.336 2.464 50 0 HEAARN COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000049551812 568452015 /nfs/dbraw/zinc/45/20/15/568452015.db2.gz GGZWQNKFRNTCBK-AWEZNQCLSA-N 0 0 420.425 2.308 50 0 HEAARN Cc1cc(C)n(-c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C(C)C)n1 ZINC000012231519 568453245 /nfs/dbraw/zinc/45/32/45/568453245.db2.gz PYDYKKUUGSSAIL-UHFFFAOYSA-N 0 0 410.453 2.468 50 0 HEAARN Cc1cc(C)n(-c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2CC(C)C)n1 ZINC000012231588 568453747 /nfs/dbraw/zinc/45/37/47/568453747.db2.gz CBZUKPRXAFZXCJ-UHFFFAOYSA-N 0 0 406.490 2.404 50 0 HEAARN Cc1nc(C2(NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CCCCCC2)no1 ZINC000024689242 568456892 /nfs/dbraw/zinc/45/68/92/568456892.db2.gz KBQMUPMREWMPQO-UHFFFAOYSA-N 0 0 406.464 2.351 50 0 HEAARN CCOc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCc1ccc(C)s1 ZINC000012301886 568464138 /nfs/dbraw/zinc/46/41/38/568464138.db2.gz MFNQCCSWXPKOQN-GOSISDBHSA-N 0 0 401.532 2.462 50 0 HEAARN Cc1nn(Cc2cc(-c3ccccc3)on2)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000007025401 568468866 /nfs/dbraw/zinc/46/88/66/568468866.db2.gz XWFGDYALCFIQNA-UHFFFAOYSA-N 0 0 402.476 2.224 50 0 HEAARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1CSc1nnnn1CC(C)C ZINC000024831287 568470030 /nfs/dbraw/zinc/47/00/30/568470030.db2.gz VPLKEQFJABJPFO-UHFFFAOYSA-N 0 0 423.568 2.419 50 0 HEAARN O=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc(Br)o1 ZINC000012323389 568471392 /nfs/dbraw/zinc/47/13/92/568471392.db2.gz ORUDRMZANTWIDL-UHFFFAOYSA-N 0 0 414.219 2.394 50 0 HEAARN CCOC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(O)cc3)C2)nc1C ZINC000217741025 568473689 /nfs/dbraw/zinc/47/36/89/568473689.db2.gz GPCFTKPBBDJFKK-CQSZACIVSA-N 0 0 417.487 2.364 50 0 biogenic HEAARN Cc1nc(-c2cccc(F)c2)n(CC(=O)NCc2ccccc2F)c(=O)c1CCO ZINC000067316946 568476506 /nfs/dbraw/zinc/47/65/06/568476506.db2.gz WMBCHRGDLUSUFB-UHFFFAOYSA-N 0 0 413.424 2.348 50 0 HEAARN COc1ccc(CNC(=O)Cn2ccc3c2cccc3NS(C)(=O)=O)cc1OC ZINC000218422437 568480132 /nfs/dbraw/zinc/48/01/32/568480132.db2.gz AJBMLVCJBNTYCN-UHFFFAOYSA-N 0 0 417.487 2.346 50 0 HEAARN NC(=O)C1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1 ZINC000008212281 568493285 /nfs/dbraw/zinc/49/32/85/568493285.db2.gz IKGBNZFEBPHGAP-UHFFFAOYSA-N 0 0 415.515 2.250 50 0 HEAARN CCOc1ccc(N([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 ZINC000000811718 568493293 /nfs/dbraw/zinc/49/32/93/568493293.db2.gz GIPNFNOHHRCMER-CQSZACIVSA-N 0 0 420.487 2.285 50 0 HEAARN O=C(c1ccc(N2CCOCC2)cc1)N1CCC(n2cnc3ncccc3c2=O)CC1 ZINC000390830515 568495013 /nfs/dbraw/zinc/49/50/13/568495013.db2.gz LNSLLZGAGVBOLI-UHFFFAOYSA-N 0 0 419.485 2.105 50 0 HEAARN Cn1c2nc(Sc3ncccn3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000000812616 568495273 /nfs/dbraw/zinc/49/52/73/568495273.db2.gz FSEHLXZZTWRHFA-UHFFFAOYSA-N 0 0 414.878 2.077 50 0 HEAARN C[C@H](NC(=O)Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)c1ccc2ccccc2c1 ZINC000008313682 568497586 /nfs/dbraw/zinc/49/75/86/568497586.db2.gz YOGCXDMIAFOWBE-VBKZILBWSA-N 0 0 411.433 2.489 50 0 HEAARN CN(Cc1ccc2c(c1)OCO2)C(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1 ZINC000008342349 568498559 /nfs/dbraw/zinc/49/85/59/568498559.db2.gz BAGQFTKQWKMBMQ-UHFFFAOYSA-N 0 0 412.414 2.021 50 0 HEAARN CCS(=O)(=O)N[C@@H](CCSC)C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 ZINC000031078826 568502538 /nfs/dbraw/zinc/50/25/38/568502538.db2.gz KOJQMTKCJQTXHR-HNNXBMFYSA-N 0 0 415.581 2.214 50 0 HEAARN CCOC(=O)c1c(C)oc2ncn(CC(=O)Nc3cc(C(C)(C)C)no3)c(=O)c21 ZINC000031758414 568505030 /nfs/dbraw/zinc/50/50/30/568505030.db2.gz NQCYJGPLCJZMML-UHFFFAOYSA-N 0 0 402.407 2.399 50 0 HEAARN COC(=O)CNC(=O)N1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1 ZINC000033106617 568511473 /nfs/dbraw/zinc/51/14/73/568511473.db2.gz CBRINAJJDKYPLJ-UHFFFAOYSA-N 0 0 407.474 2.089 50 0 HEAARN COc1cccc(NC(=O)CN(C)C(=O)[C@@H](CCSC)NC(=O)c2ccco2)c1 ZINC000024591136 568512234 /nfs/dbraw/zinc/51/22/34/568512234.db2.gz HGWNEQUCCGMXIF-MRXNPFEDSA-N 0 0 419.503 2.237 50 0 HEAARN COc1ccc(CN2C(=O)N[C@H](CC(=O)Nc3nc(C)c(C)s3)C2=O)cc1OC ZINC000223216570 568541293 /nfs/dbraw/zinc/54/12/93/568541293.db2.gz DKUIPRGGRHHNEC-CYBMUJFWSA-N 0 0 418.475 2.226 50 0 HEAARN O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NC1CCCC1 ZINC000020107516 568588224 /nfs/dbraw/zinc/58/82/24/568588224.db2.gz BGYUZDGUPQAZHN-UHFFFAOYSA-N 0 0 424.636 2.206 50 0 HEAARN CC(=O)NCCN1C(=S)N(c2ccc(C)cc2)C(=O)[C@H]1CC(=O)Nc1ccccc1 ZINC000020114858 568589409 /nfs/dbraw/zinc/58/94/09/568589409.db2.gz AAICJIMIMSZSNR-LJQANCHMSA-N 0 0 424.526 2.462 50 0 HEAARN Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000390826410 568591272 /nfs/dbraw/zinc/59/12/72/568591272.db2.gz KHLBZRWVODZFTF-UHFFFAOYSA-N 0 0 403.442 2.337 50 0 HEAARN COC(CNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21)OC ZINC000020180718 568593067 /nfs/dbraw/zinc/59/30/67/568593067.db2.gz QJYCGLJJSGXTQP-WQRHYEAKSA-N 0 0 400.406 2.327 50 0 HEAARN CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccco1 ZINC000020214323 568594612 /nfs/dbraw/zinc/59/46/12/568594612.db2.gz GVCVINXYOFFMOC-FQEVSTJZSA-N 0 0 410.474 2.273 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)NCc1ccc(Cl)cc1 ZINC000020234842 568595447 /nfs/dbraw/zinc/59/54/47/568595447.db2.gz MKQOBGQLBIOBAB-UHFFFAOYSA-N 0 0 421.906 2.210 50 0 HEAARN CCN1c2cc(C(=O)NCC(OC)OC)ccc2[S@@](=O)c2ccccc2C1=O ZINC000020242881 568596112 /nfs/dbraw/zinc/59/61/12/568596112.db2.gz QCICCPVXYBOEBP-MUUNZHRXSA-N 0 0 402.472 2.182 50 0 HEAARN Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2c1nc1ccccn1c2=O ZINC000020312290 568598584 /nfs/dbraw/zinc/59/85/84/568598584.db2.gz ZDXMVZAQBAJRBK-UHFFFAOYSA-N 0 0 401.470 2.144 50 0 HEAARN CC(C)C[C@@H](C(=O)Nc1ccc2c(c1)C(=O)NCC2)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000095398131 568604630 /nfs/dbraw/zinc/60/46/30/568604630.db2.gz GVIFTDLHOREZMI-SCTDSRPQSA-N 0 0 409.486 2.277 50 0 HEAARN CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@@H]32)CC1 ZINC000020411998 568605384 /nfs/dbraw/zinc/60/53/84/568605384.db2.gz PGYFRFCVPWSCKX-YDICMARKSA-N 0 0 406.523 2.046 50 0 biogenic HEAARN O=c1c2ccccc2nc(SCCN2CCCS2(=O)=O)n1Cc1ccco1 ZINC000095430748 568608915 /nfs/dbraw/zinc/60/89/15/568608915.db2.gz AGRZDPMEALPKOM-UHFFFAOYSA-N 0 0 405.501 2.165 50 0 HEAARN C[C@@H](CSCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ncccn2)CC1 ZINC000095430984 568608926 /nfs/dbraw/zinc/60/89/26/568608926.db2.gz PEBWMINMSIFQHK-KRWDZBQOSA-N 0 0 414.531 2.238 50 0 HEAARN FC(F)(F)c1ccnc(NCCN2CCOCC2)c1I ZINC000095437077 568609719 /nfs/dbraw/zinc/60/97/19/568609719.db2.gz DYRDZRXQQIAYRV-UHFFFAOYSA-N 0 0 401.170 2.449 50 0 HEAARN COc1ccccc1CNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1 ZINC000020466505 568610301 /nfs/dbraw/zinc/61/03/01/568610301.db2.gz HPUCKEJUISTKST-UHFFFAOYSA-N 0 0 415.519 2.206 50 0 HEAARN Cc1nn([C@H](C)C(=O)NCCCN2CCOCC2)c(=O)c2c3ccccc3sc21 ZINC000020466947 568610360 /nfs/dbraw/zinc/61/03/60/568610360.db2.gz NCUXGEHJBKZUCO-OAHLLOKOSA-N 0 0 414.531 2.319 50 0 HEAARN Cc1nn([C@@H](C)C(=O)NCCCN2CCOCC2)c(=O)c2c3ccccc3sc21 ZINC000020466945 568610382 /nfs/dbraw/zinc/61/03/82/568610382.db2.gz NCUXGEHJBKZUCO-HNNXBMFYSA-N 0 0 414.531 2.319 50 0 HEAARN Cn1cccc1C(=O)N1CCC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1 ZINC000095444188 568611409 /nfs/dbraw/zinc/61/14/09/568611409.db2.gz JDSSCAUKAFBFJW-SJORKVTESA-N 0 0 418.538 2.393 50 0 HEAARN CNS(=O)(=O)c1cccc(C(=O)N[C@H](c2ncon2)c2ccc(Cl)cc2)c1 ZINC000095446661 568612049 /nfs/dbraw/zinc/61/20/49/568612049.db2.gz LITYWRMKXRSVNA-HNNXBMFYSA-N 0 0 406.851 2.151 50 0 HEAARN COc1ccc(OC)c(NC(=O)Cn2ccn(-c3cc(C)cc(C)c3)c(=O)c2=O)c1 ZINC000020488918 568613627 /nfs/dbraw/zinc/61/36/27/568613627.db2.gz LSOHSRDDLKWXJT-UHFFFAOYSA-N 0 0 409.442 2.272 50 0 HEAARN O=C(Cn1ccn(-c2ccccc2)c(=O)c1=O)Nc1ccc(Br)cc1 ZINC000020488765 568613813 /nfs/dbraw/zinc/61/38/13/568613813.db2.gz FPDGBDCAULOVFZ-UHFFFAOYSA-N 0 0 400.232 2.400 50 0 HEAARN O=C(CCC(=O)N1CCC(OCc2ccccc2)CC1)Nc1ccc2[nH]c(=O)[nH]c2n1 ZINC000095451433 568614631 /nfs/dbraw/zinc/61/46/31/568614631.db2.gz ZEIXUJULXVTFEI-UHFFFAOYSA-N 0 0 423.473 2.178 50 0 HEAARN Cc1ncsc1C(=O)CNC(=O)CCN1CCO[C@@H](c2ccc(F)c(F)c2)C1 ZINC000095456071 568617502 /nfs/dbraw/zinc/61/75/02/568617502.db2.gz JHJDAZFXQMYZGS-QGZVFWFLSA-N 0 0 409.458 2.492 50 0 HEAARN COC(=O)CCN1CCN(C(=O)COc2ccccc2OCC(F)(F)F)[C@@H](C)C1 ZINC000095460252 568620053 /nfs/dbraw/zinc/62/00/53/568620053.db2.gz GZFJVUPLQDMHDJ-AWEZNQCLSA-N 0 0 418.412 2.102 50 0 HEAARN Cc1nnc(CN2CCN(C(=O)Nc3ccccc3OC[C@H]3CCCCO3)CC2)[nH]1 ZINC000095467076 568624597 /nfs/dbraw/zinc/62/45/97/568624597.db2.gz WMJFIQGSNSILOX-QGZVFWFLSA-N 0 0 414.510 2.411 50 0 HEAARN CCOC(=O)C1CCN(C(=O)[C@H](C)NC(=O)c2ccc(Br)s2)CC1 ZINC000040152434 568625601 /nfs/dbraw/zinc/62/56/01/568625601.db2.gz BSPCBXARHGCQMY-JTQLQIEISA-N 0 0 417.325 2.431 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N3C[C@H](C)C[C@H](C)C3)cc2C[C@@H]1C ZINC000020529525 568626050 /nfs/dbraw/zinc/62/60/50/568626050.db2.gz VGLZFGHHQICRNM-XHSDSOJGSA-N 0 0 421.563 2.157 50 0 HEAARN COc1ccccc1-c1nc(NC(=O)C2CCN(C(=O)c3cccnc3)CC2)n[nH]1 ZINC000040154201 568626064 /nfs/dbraw/zinc/62/60/64/568626064.db2.gz VVRYJEFXIMMEFD-UHFFFAOYSA-N 0 0 406.446 2.366 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCc3cccs3)cc2C[C@@H]1C ZINC000020529540 568626164 /nfs/dbraw/zinc/62/61/64/568626164.db2.gz AIBJBPHFKZRQKI-ZDUSSCGKSA-N 0 0 421.544 2.030 50 0 HEAARN CCn1nc(C)c(-c2cc(C(=O)N3CCN(CCc4ccncc4)CC3)[nH]n2)c1C ZINC000095480499 568633173 /nfs/dbraw/zinc/63/31/73/568633173.db2.gz DJPQCXZFCVNQFU-UHFFFAOYSA-N 0 0 407.522 2.305 50 0 HEAARN O=C(CCc1nnc2ccccn2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000095480755 568633338 /nfs/dbraw/zinc/63/33/38/568633338.db2.gz AXRKSBUPPNYCGC-UHFFFAOYSA-N 0 0 412.877 2.186 50 0 HEAARN Cc1oc2nc[nH]c(=O)c2c1C(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1 ZINC000225391331 568633431 /nfs/dbraw/zinc/63/34/31/568633431.db2.gz LYNVVOYAAFCKNU-UHFFFAOYSA-N 0 0 407.352 2.201 50 0 HEAARN COC[C@@H](CN(C)C1=NS(=O)(=O)c2ccccc21)OC(=O)c1cccc(C)c1 ZINC000095481852 568634056 /nfs/dbraw/zinc/63/40/56/568634056.db2.gz CPUUFRGHHOOZAB-MRXNPFEDSA-N 0 0 402.472 2.248 50 0 HEAARN O=S(=O)(NC[C@H](c1ccco1)N1CCOCC1)c1ccc(Br)cc1 ZINC000020614844 568638092 /nfs/dbraw/zinc/63/80/92/568638092.db2.gz YETXFSKCLAMWLD-OAHLLOKOSA-N 0 0 415.309 2.394 50 0 HEAARN COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)ccc1OC)C(C)C ZINC000020763643 568642670 /nfs/dbraw/zinc/64/26/70/568642670.db2.gz OURKBYWXMCAJLX-HKUYNNGSSA-N 0 0 416.478 2.282 50 0 biogenic HEAARN CC[C@@H](C)[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC ZINC000020763567 568642747 /nfs/dbraw/zinc/64/27/47/568642747.db2.gz OILDWJOAASVCNK-LWLIDHTLSA-N 0 0 414.462 2.383 50 0 biogenic HEAARN COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccccc3F)CC2)cc1 ZINC000020766372 568643238 /nfs/dbraw/zinc/64/32/38/568643238.db2.gz DCTLEJGHECORCK-UHFFFAOYSA-N 0 0 421.494 2.169 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)[C@H](C)n2nc(CC)n3c4ccoc4cc3c2=O)C1 ZINC000020866227 568646739 /nfs/dbraw/zinc/64/67/39/568646739.db2.gz CKMXCQSSCDXAQR-KBPBESRZSA-N 0 0 414.462 2.167 50 0 HEAARN CCN1C(C(=O)OC)=C(OC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O ZINC000020894116 568648566 /nfs/dbraw/zinc/64/85/66/568648566.db2.gz DNYCINFFIUIGDS-UHFFFAOYSA-N 0 0 417.439 2.418 50 0 HEAARN CCN1C(C(=O)OC)=C(OC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O ZINC000020894129 568648598 /nfs/dbraw/zinc/64/85/98/568648598.db2.gz FAPHNYMJERTGOW-UHFFFAOYSA-N 0 0 401.440 2.338 50 0 HEAARN CCS(=O)(=O)N1CC(=O)N(c2cccc(C)c2C)[C@](C)(C(=O)NC2CCCC2)C1 ZINC000020928418 568651596 /nfs/dbraw/zinc/65/15/96/568651596.db2.gz PLDSSQJDRYHOKM-NRFANRHFSA-N 0 0 421.563 2.119 50 0 HEAARN CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)ccc21 ZINC000020982250 568654890 /nfs/dbraw/zinc/65/48/90/568654890.db2.gz LGDQELBUPHQVNK-UHFFFAOYSA-N 0 0 406.891 2.339 50 0 HEAARN Cc1csc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)n1 ZINC000020994703 568656427 /nfs/dbraw/zinc/65/64/27/568656427.db2.gz AEVYYLBFALXTHN-UHFFFAOYSA-N 0 0 403.489 2.038 50 0 HEAARN O=C(c1ccccc1)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1 ZINC000021020159 568658249 /nfs/dbraw/zinc/65/82/49/568658249.db2.gz HTDNEUDJBJNTDR-UHFFFAOYSA-N 0 0 409.461 2.301 50 0 HEAARN Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2S(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000021021037 568658436 /nfs/dbraw/zinc/65/84/36/568658436.db2.gz JZAGFMQJNUDNDH-IBGZPJMESA-N 0 0 415.515 2.130 50 0 HEAARN COc1ccccc1CN1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1 ZINC000021039997 568659747 /nfs/dbraw/zinc/65/97/47/568659747.db2.gz VOUMDXQBYOSXRL-UHFFFAOYSA-N 0 0 417.517 2.160 50 0 HEAARN O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)CC1 ZINC000021045375 568660090 /nfs/dbraw/zinc/66/00/90/568660090.db2.gz FMHABIXMVUDQQO-INIZCTEOSA-N 0 0 401.850 2.271 50 0 HEAARN CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NC[C@@H]4CCCO4)CC3)ccc21 ZINC000021053795 568661058 /nfs/dbraw/zinc/66/10/58/568661058.db2.gz MRMNBAOQEOCQOJ-SFHVURJKSA-N 0 0 419.547 2.357 50 0 HEAARN CC(=O)c1cccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(N)c3)CC2)c1 ZINC000095944666 568663121 /nfs/dbraw/zinc/66/31/21/568663121.db2.gz ISXXIINFHWXXLM-UHFFFAOYSA-N 0 0 401.488 2.008 50 0 HEAARN CCOC(=O)c1cccc(NC(=O)CS(=O)(=O)c2cccc3nsnc32)c1 ZINC000021110825 568668075 /nfs/dbraw/zinc/66/80/75/568668075.db2.gz AGGYZHXPCSWLPI-UHFFFAOYSA-N 0 0 405.457 2.280 50 0 HEAARN CN(CCc1ccccn1)C(=O)[C@H]1CN(S(=O)(=O)C2CC2)CC12CCCCC2 ZINC000096309516 568673789 /nfs/dbraw/zinc/67/37/89/568673789.db2.gz ATPRKJOUODHKRM-LJQANCHMSA-N 0 0 405.564 2.457 50 0 HEAARN Cc1cc(=O)n2nc(N3CCC[C@H]3C(=O)NCc3ccccc3Cl)sc2n1 ZINC000021164956 568674584 /nfs/dbraw/zinc/67/45/84/568674584.db2.gz MNBZKYXVWSWAJJ-AWEZNQCLSA-N 0 0 403.895 2.398 50 0 HEAARN O=C(COc1ccc(I)cc1)N[C@H]1CCC2(C1)OCCO2 ZINC000095991384 568677836 /nfs/dbraw/zinc/67/78/36/568677836.db2.gz XLARTRCEAXDEKZ-LBPRGKRZSA-N 0 0 403.216 2.082 50 0 HEAARN Cn1ccnc1COc1ccc(NS(=O)(=O)c2ccccc2Cn2cncn2)cc1 ZINC000095995756 568678894 /nfs/dbraw/zinc/67/88/94/568678894.db2.gz XLCHIBBETRSVLV-UHFFFAOYSA-N 0 0 424.486 2.440 50 0 HEAARN COc1cccc(-n2nc(C)c([C@H]3COCCN3C(=O)c3nccnc3N)c2C)c1 ZINC000095998532 568679607 /nfs/dbraw/zinc/67/96/07/568679607.db2.gz NGORFVOICILUOU-QGZVFWFLSA-N 0 0 408.462 2.084 50 0 HEAARN COC1CCN(S(=O)(=O)[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)CC1 ZINC000096005111 568682426 /nfs/dbraw/zinc/68/24/26/568682426.db2.gz LZTFZQOUUVGRAZ-KRWDZBQOSA-N 0 0 400.928 2.385 50 0 HEAARN COC(=O)CCSc1ncccc1NC(=O)CCc1c(C)nc2ncnn2c1C ZINC000096012175 568684514 /nfs/dbraw/zinc/68/45/14/568684514.db2.gz OQKGAJWRILNJAZ-UHFFFAOYSA-N 0 0 414.491 2.363 50 0 HEAARN Cc1cncnc1N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000096024488 568686036 /nfs/dbraw/zinc/68/60/36/568686036.db2.gz VFVWHRYLPUHBCY-UHFFFAOYSA-N 0 0 402.398 2.195 50 0 HEAARN Cc1nn(C)c(C)c1S(=O)(=O)NCCc1csc2nc(-c3cccs3)nn12 ZINC000096025613 568686506 /nfs/dbraw/zinc/68/65/06/568686506.db2.gz WAFNCQXQNOPCEC-UHFFFAOYSA-N 0 0 422.561 2.391 50 0 HEAARN C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCc2ccccc21 ZINC000021278704 568687059 /nfs/dbraw/zinc/68/70/59/568687059.db2.gz DMDNMUPAUKZUAW-AWEZNQCLSA-N 0 0 402.472 2.104 50 0 HEAARN O=C(Cn1cnc2ccccc21)NCCn1nc(-c2cccs2)n(C2CC2)c1=O ZINC000096096614 568688997 /nfs/dbraw/zinc/68/89/97/568688997.db2.gz OEMVECXRDACQBK-UHFFFAOYSA-N 0 0 408.487 2.274 50 0 HEAARN CCOc1ccc2nc(NC(=O)C3CN(c4ncnc5c4nnn5CC)C3)sc2c1 ZINC000096096793 568689286 /nfs/dbraw/zinc/68/92/86/568689286.db2.gz PYCIBSDGLOODJD-UHFFFAOYSA-N 0 0 424.490 2.325 50 0 HEAARN COc1ccc(-c2nn(CCCC(=O)NCc3cccnc3)c(=O)cc2OC)cc1 ZINC000096100914 568691005 /nfs/dbraw/zinc/69/10/05/568691005.db2.gz DRSGOASDPIPHOC-UHFFFAOYSA-N 0 0 408.458 2.419 50 0 HEAARN Cc1cccc(OCC(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)c1 ZINC000096105635 568693155 /nfs/dbraw/zinc/69/31/55/568693155.db2.gz DPXOLGDEKPFVOK-UHFFFAOYSA-N 0 0 407.470 2.487 50 0 HEAARN COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)o1 ZINC000096115134 568694666 /nfs/dbraw/zinc/69/46/66/568694666.db2.gz YNXUXOFJRJSYBD-ZDUSSCGKSA-N 0 0 408.403 2.213 50 0 biogenic HEAARN O=C(C[C@@H]1NC(=O)c2ccccc21)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 ZINC000096115494 568695305 /nfs/dbraw/zinc/69/53/05/568695305.db2.gz CWMFZNHYKHYNEK-ROUUACIJSA-N 0 0 404.426 2.057 50 0 biogenic HEAARN CCOC(=O)c1csc(NC(=O)Cn2nc(-n3ccc4ccccc43)ccc2=O)n1 ZINC000096119952 568699022 /nfs/dbraw/zinc/69/90/22/568699022.db2.gz NTFAFNRMWTWWNZ-UHFFFAOYSA-N 0 0 423.454 2.459 50 0 HEAARN CS(=O)(=O)N1CCC(CNC(=O)CCc2ccccc2Br)CC1 ZINC000096120342 568699282 /nfs/dbraw/zinc/69/92/82/568699282.db2.gz FELBFBRAKMAMOC-UHFFFAOYSA-N 0 0 403.342 2.170 50 0 HEAARN COc1cccc(NC(=O)CN2CCN(S(=O)(=O)/C=C\c3ccccc3)CC2)c1 ZINC000096121141 568699460 /nfs/dbraw/zinc/69/94/60/568699460.db2.gz XNKMSEUWWPGWDR-GDNBJRDFSA-N 0 0 415.515 2.252 50 0 HEAARN Cc1nn(C)c(C)c1S(=O)(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2 ZINC000096121582 568699830 /nfs/dbraw/zinc/69/98/30/568699830.db2.gz IRJUWUMNQMCSFG-UHFFFAOYSA-N 0 0 405.446 2.110 50 0 HEAARN CC(C)CS(=O)(=O)C1CN(C(=O)c2c3ccc(Br)cc3nn2C)C1 ZINC000096122013 568700043 /nfs/dbraw/zinc/70/00/43/568700043.db2.gz ZUZANQBHOFENKA-UHFFFAOYSA-N 0 0 414.325 2.231 50 0 HEAARN O=C(N[C@@H]1CCCc2ccccc21)C1CCN(c2ccc(-n3cncn3)nn2)CC1 ZINC000096124186 568700735 /nfs/dbraw/zinc/70/07/35/568700735.db2.gz LEQDQLKVVPODOX-LJQANCHMSA-N 0 0 403.490 2.468 50 0 HEAARN O=C(NCCc1ccc(Cl)cc1)C1CCN(c2ccc(-n3cncn3)nn2)CC1 ZINC000096124180 568700829 /nfs/dbraw/zinc/70/08/29/568700829.db2.gz RNOYWQIIBROJIU-UHFFFAOYSA-N 0 0 411.897 2.286 50 0 HEAARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC ZINC000096222898 568705741 /nfs/dbraw/zinc/70/57/41/568705741.db2.gz XPIGWDFOMKDMAL-SFHVURJKSA-N 0 0 423.469 2.099 50 0 biogenic HEAARN CC(C)[C@H](NC(=O)CCCN1C(=O)c2nccnc2C1=O)c1nc2ccccc2[nH]1 ZINC000096231177 568707109 /nfs/dbraw/zinc/70/71/09/568707109.db2.gz OXEGPTUYZOSKPW-INIZCTEOSA-N 0 0 406.446 2.243 50 0 HEAARN CC(C)n1nnc(-c2ccc(C(=O)N3CCN(CCc4ccccn4)CC3)cc2)n1 ZINC000096231205 568707164 /nfs/dbraw/zinc/70/71/64/568707164.db2.gz FBRPHHVMRXZGNC-UHFFFAOYSA-N 0 0 405.506 2.317 50 0 HEAARN CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2)c1C ZINC000096236070 568708351 /nfs/dbraw/zinc/70/83/51/568708351.db2.gz JKGOMZPZCRFMOZ-ZHACJKMWSA-N 0 0 402.520 2.066 50 0 HEAARN CC1(C)Cn2c(nc(=O)c3c2NC(=O)[C@]3(NC(=O)c2ccccc2)C(F)(F)F)S1 ZINC000012402479 568710196 /nfs/dbraw/zinc/71/01/96/568710196.db2.gz RGHSZXRELJESGO-KRWDZBQOSA-N 0 0 424.404 2.267 50 0 HEAARN COc1ccccc1NC(=O)CN1CCCN(Cc2cccc(C)c2)S1(=O)=O ZINC000021531381 568711091 /nfs/dbraw/zinc/71/10/91/568711091.db2.gz PWYUAYFYTYZOBL-UHFFFAOYSA-N 0 0 403.504 2.395 50 0 HEAARN COc1ccc(NC(=O)CN2CCCN(Cc3ccccc3)S2(=O)=O)cc1OC ZINC000021531292 568711126 /nfs/dbraw/zinc/71/11/26/568711126.db2.gz GLDUXXBFGXKGJJ-UHFFFAOYSA-N 0 0 419.503 2.095 50 0 HEAARN C[C@@H]1CCCN(c2nn3c(ncc(C(=O)NCc4ccc(F)cc4)c3=O)s2)C1 ZINC000021537641 568712768 /nfs/dbraw/zinc/71/27/68/568712768.db2.gz MGCSZCUIMWLQTM-GFCCVEGCSA-N 0 0 401.467 2.456 50 0 HEAARN COCCN1CC[C@@H](N2CCCN(C(=O)Nc3cc(Cl)ccc3OC)CC2)C1=O ZINC000097096093 568714017 /nfs/dbraw/zinc/71/40/17/568714017.db2.gz VJICEXMCOWLQGM-QGZVFWFLSA-N 0 0 424.929 2.136 50 0 HEAARN C[C@@H](NC(=O)[C@H](C)N1CCN(CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1)c1ccccc1 ZINC000229702721 568714831 /nfs/dbraw/zinc/71/48/31/568714831.db2.gz VUTFVLIBGWZMHZ-MHTWAQMVSA-N 0 0 414.594 2.374 50 0 HEAARN COc1ccccc1CNC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N(C)C)cn1 ZINC000018533827 568715908 /nfs/dbraw/zinc/71/59/08/568715908.db2.gz WQSGMODPQDAMJW-ZDUSSCGKSA-N 0 0 409.533 2.138 50 0 HEAARN CCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)nc1 ZINC000096280561 568718025 /nfs/dbraw/zinc/71/80/25/568718025.db2.gz SFTPJSITSKDCTE-UHFFFAOYSA-N 0 0 413.478 2.203 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1 ZINC000005222270 568719044 /nfs/dbraw/zinc/71/90/44/568719044.db2.gz WHEXASHAGHVEDM-CYBMUJFWSA-N 0 0 410.879 2.441 50 0 HEAARN O=C(Cc1csc(NC(=O)c2ccc[nH]c2=O)n1)Nc1ccc2c(c1)OCCO2 ZINC000012422949 568721480 /nfs/dbraw/zinc/72/14/80/568721480.db2.gz PFJBOCDIKHVZSG-UHFFFAOYSA-N 0 0 412.427 2.036 50 0 HEAARN CCCCNC(=O)[C@@H]1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(=O)CC ZINC000021636241 568725494 /nfs/dbraw/zinc/72/54/94/568725494.db2.gz AFFYMHGZCWLCMQ-IBGZPJMESA-N 0 0 421.563 2.445 50 0 HEAARN O=C(CCCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)NCc1ccccn1 ZINC000021640452 568727777 /nfs/dbraw/zinc/72/77/77/568727777.db2.gz HAXPRWSHSLFZRU-UHFFFAOYSA-N 0 0 406.421 2.053 50 0 HEAARN Cc1[nH]c(C(=O)NCc2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000096320015 568728462 /nfs/dbraw/zinc/72/84/62/568728462.db2.gz UCMHIFCDVDAZHW-UHFFFAOYSA-N 0 0 411.911 2.236 50 0 HEAARN O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccccc21)NCCc1ccco1 ZINC000021649819 568728753 /nfs/dbraw/zinc/72/87/53/568728753.db2.gz FAFSCHFYIWLYRA-UHFFFAOYSA-N 0 0 403.438 2.163 50 0 HEAARN CCn1c(=O)c(N2CCN(C(=O)Nc3cc(C)ccc3OC)CC2)nc2cccnc21 ZINC000096321659 568729377 /nfs/dbraw/zinc/72/93/77/568729377.db2.gz YASKTZZBEASQTR-UHFFFAOYSA-N 0 0 422.489 2.483 50 0 HEAARN O=C(NCCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 ZINC000240278355 568730095 /nfs/dbraw/zinc/73/00/95/568730095.db2.gz DQPGPQWKRXTTAD-QGZVFWFLSA-N 0 0 408.907 2.088 50 0 HEAARN O=C(NCCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 ZINC000240278354 568730125 /nfs/dbraw/zinc/73/01/25/568730125.db2.gz DQPGPQWKRXTTAD-KRWDZBQOSA-N 0 0 408.907 2.088 50 0 HEAARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(C)cc2)CC1 ZINC000096323434 568731951 /nfs/dbraw/zinc/73/19/51/568731951.db2.gz CISBFXDWPVHXJO-UHFFFAOYSA-N 0 0 418.563 2.465 50 0 HEAARN COc1ccc(-n2nc(N3CCN(C(=O)c4ccccc4F)CC3)ccc2=O)cc1 ZINC000096324179 568733319 /nfs/dbraw/zinc/73/33/19/568733319.db2.gz IHTGXSWRVGRAHS-UHFFFAOYSA-N 0 0 408.433 2.343 50 0 HEAARN CCc1cc(C(=O)OCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)sc1C ZINC000005788998 568733336 /nfs/dbraw/zinc/73/33/36/568733336.db2.gz KRVWCVQIQJRFHI-UHFFFAOYSA-N 0 0 407.492 2.308 50 0 HEAARN CN(C)C(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)c2ccccc2O1 ZINC000021676646 568737009 /nfs/dbraw/zinc/73/70/09/568737009.db2.gz GXUCMIXGHXICDZ-RDJZCZTQSA-N 0 0 413.499 2.235 50 0 HEAARN O=C([C@@H]1CC(=O)N(c2n[nH]c3ccccc32)C1)N1CCN(c2ccc(F)cc2)CC1 ZINC000096343976 568737199 /nfs/dbraw/zinc/73/71/99/568737199.db2.gz WMLVQAYNWNZPRV-OAHLLOKOSA-N 0 0 407.449 2.404 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1 ZINC000021683018 568738117 /nfs/dbraw/zinc/73/81/17/568738117.db2.gz DXRQSCBBAAVFNL-UHFFFAOYSA-N 0 0 415.515 2.360 50 0 HEAARN CCN1CCN(C(=O)c2csc(N3CCN(c4ccc(F)cc4)CC3)n2)CC1 ZINC000096386429 568742875 /nfs/dbraw/zinc/74/28/75/568742875.db2.gz VKPYLLUMAHSISJ-UHFFFAOYSA-N 0 0 403.527 2.387 50 0 HEAARN COc1cccc(CNC(=O)c2nc3nc(C)cc(C)c3c(N3CCOCC3)n2)c1 ZINC000096396792 568745426 /nfs/dbraw/zinc/74/54/26/568745426.db2.gz YYNSUSDGCLPOTM-UHFFFAOYSA-N 0 0 407.474 2.417 50 0 HEAARN COC(=O)c1cccc(NC(=O)Cc2n[nH]c(=O)c3cc(-c4ccccc4)nn32)c1 ZINC000096397861 568746573 /nfs/dbraw/zinc/74/65/73/568746573.db2.gz FPBLSXNTLZPSCJ-UHFFFAOYSA-N 0 0 403.398 2.465 50 0 HEAARN O=S(=O)(c1cc(F)cc(F)c1)N1CCN(c2cc(-c3ccncc3)[nH]n2)CC1 ZINC000096398181 568746703 /nfs/dbraw/zinc/74/67/03/568746703.db2.gz LWPWJNXNOTVLRP-UHFFFAOYSA-N 0 0 405.430 2.261 50 0 HEAARN CCn1cc2c(n1)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccccc1C ZINC000021713730 568748766 /nfs/dbraw/zinc/74/87/66/568748766.db2.gz OGFZBRBWLUXRFN-UHFFFAOYSA-N 0 0 417.469 2.375 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000000902476 568749807 /nfs/dbraw/zinc/74/98/07/568749807.db2.gz MFJJOFBNSVYKLP-UHFFFAOYSA-N 0 0 418.471 2.137 50 0 HEAARN O=C(Nc1ccc2c(c1)OCCO2)c1nc(-n2cnnc2)ccc1Br ZINC000021721299 568750610 /nfs/dbraw/zinc/75/06/10/568750610.db2.gz VGDLICHAWZQKLY-UHFFFAOYSA-N 0 0 402.208 2.448 50 0 HEAARN COCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc21 ZINC000021756721 568752114 /nfs/dbraw/zinc/75/21/14/568752114.db2.gz YPBFFLUSWPLKPJ-UHFFFAOYSA-N 0 0 417.487 2.371 50 0 HEAARN C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)S(=O)(=O)c1cccc2nsnc21 ZINC000019079463 568752542 /nfs/dbraw/zinc/75/25/42/568752542.db2.gz LHFPDTJWCRCRSG-NSHDSACASA-N 0 0 411.530 2.477 50 0 HEAARN CCOC(=O)[C@]1(c2ccccc2)CCCN1C(=O)CN1C(=O)c2ccccc2C1=O ZINC000021783089 568752855 /nfs/dbraw/zinc/75/28/55/568752855.db2.gz HNGVDCHYSXLGQE-HSZRJFAPSA-N 0 0 406.438 2.364 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NCC3CCCCC3)CC2)s1 ZINC000015097833 568756022 /nfs/dbraw/zinc/75/60/22/568756022.db2.gz VPHNOUOHGFGOIZ-INIZCTEOSA-N 0 0 413.609 2.448 50 0 HEAARN Cc1cc(C)cc(OCCN(C)[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000015103116 568756030 /nfs/dbraw/zinc/75/60/30/568756030.db2.gz GTVYBPPHFDFKEF-MRXNPFEDSA-N 0 0 405.520 2.289 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NCC3CCCCC3)CC2)s1 ZINC000015097831 568756046 /nfs/dbraw/zinc/75/60/46/568756046.db2.gz VPHNOUOHGFGOIZ-MRXNPFEDSA-N 0 0 413.609 2.448 50 0 HEAARN COC(=O)c1ncn2c1C(=O)N(CCc1ccccc1)[C@](C)(C(=O)NC1CCCC1)C2 ZINC000021872820 568756459 /nfs/dbraw/zinc/75/64/59/568756459.db2.gz UDJVFZIBFPFDLN-QHCPKHFHSA-N 0 0 424.501 2.186 50 0 HEAARN O=C(Cn1cnc2c(F)cc(Br)cc2c1=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000079072918 568758949 /nfs/dbraw/zinc/75/89/49/568758949.db2.gz BXGHUABYEXTOGP-GJZGRUSLSA-N 0 0 424.270 2.468 50 0 HEAARN COC(=O)c1ncn2c1C(=O)N(Cc1ccc(C)cc1)[C@](C)(C(=O)NC1CCCC1)C2 ZINC000021872758 568756541 /nfs/dbraw/zinc/75/65/41/568756541.db2.gz KIFAKZIBGPCKQZ-QHCPKHFHSA-N 0 0 424.501 2.452 50 0 HEAARN COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000021881109 568757368 /nfs/dbraw/zinc/75/73/68/568757368.db2.gz IVFZMEFHJKUFBZ-UHFFFAOYSA-N 0 0 417.487 2.229 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)c(Cl)c2)cn1C ZINC000021882080 568757478 /nfs/dbraw/zinc/75/74/78/568757478.db2.gz CPIXXDOZFCHYBT-UHFFFAOYSA-N 0 0 413.883 2.033 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)cc2Cl)cn1C ZINC000021882085 568757501 /nfs/dbraw/zinc/75/75/01/568757501.db2.gz DEQBMKSPSUMYSK-UHFFFAOYSA-N 0 0 413.883 2.033 50 0 HEAARN CCc1ccccc1NC(=O)C1=C(C)C(=O)OC12CCN(S(=O)(=O)CC)CC2 ZINC000021887669 568758818 /nfs/dbraw/zinc/75/88/18/568758818.db2.gz LAHZCQLGIDBLHL-UHFFFAOYSA-N 0 0 406.504 2.245 50 0 biogenic HEAARN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)N1c2ccccc2C[C@@H]1C ZINC000021888409 568758886 /nfs/dbraw/zinc/75/88/86/568758886.db2.gz ZEKLYMYSNPBZDY-LBPRGKRZSA-N 0 0 419.503 2.064 50 0 HEAARN CCN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCC(=O)NCc1ccc(C)o1 ZINC000021919928 568760642 /nfs/dbraw/zinc/76/06/42/568760642.db2.gz GVXXXFJEQPOJPF-QHCPKHFHSA-N 0 0 422.485 2.210 50 0 HEAARN O=C(NCCc1c[nH]c2ccccc12)[C@H]1CCCN1c1nnc(N2CCCC2=O)s1 ZINC000021927113 568761153 /nfs/dbraw/zinc/76/11/53/568761153.db2.gz HRYRPLHKQOSTFH-QGZVFWFLSA-N 0 0 424.530 2.474 50 0 HEAARN CCOC(=O)[C@@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O ZINC000096592221 568763073 /nfs/dbraw/zinc/76/30/73/568763073.db2.gz BZJLVINGPCRDBS-MSOLQXFVSA-N 0 0 405.520 2.016 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1)Nc1cccnc1Cl ZINC000096630339 568764143 /nfs/dbraw/zinc/76/41/43/568764143.db2.gz KFSNXMRUGUZQBS-ZSOIEALJSA-N 0 0 420.922 2.292 50 0 HEAARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N2CCCCC2)cc1 ZINC000001057881 568765013 /nfs/dbraw/zinc/76/50/13/568765013.db2.gz RLKDUHHGKFXPRK-LJQANCHMSA-N 0 0 401.463 2.269 50 0 HEAARN CN1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cccc(Br)c2)CC(=O)N3)CC1 ZINC000670416192 568768157 /nfs/dbraw/zinc/76/81/57/568768157.db2.gz XNAUJHGBPLMVSK-CYBMUJFWSA-N 0 0 418.295 2.171 50 0 HEAARN O=C(c1cc2n(n1)CCCC2)N1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 ZINC000225602778 568776023 /nfs/dbraw/zinc/77/60/23/568776023.db2.gz BQFFOILRADVYAG-UHFFFAOYSA-N 0 0 407.396 2.231 50 0 HEAARN COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1OC ZINC000225601372 568776028 /nfs/dbraw/zinc/77/60/28/568776028.db2.gz VRLZIZDMPBEFDQ-VQHVLOKHSA-N 0 0 424.501 2.234 50 0 HEAARN CC(C)(C)NC(=O)N1CCC(CNC(=O)CCc2ccc(S(C)(=O)=O)cc2)CC1 ZINC000225619384 568776656 /nfs/dbraw/zinc/77/66/56/568776656.db2.gz QAJMBZOOCHYSOH-UHFFFAOYSA-N 0 0 423.579 2.359 50 0 HEAARN COc1ccc(S(=O)(=O)N[C@@H]2C[C@@H]3C(=O)Nc4ccccc4N3C2)cc1Cl ZINC000225629214 568777040 /nfs/dbraw/zinc/77/70/40/568777040.db2.gz APWCXABHOGFOKW-BDJLRTHQSA-N 0 0 407.879 2.227 50 0 HEAARN O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CC(n2cc(CN3CCCC3=O)nn2)C1 ZINC000225631511 568777690 /nfs/dbraw/zinc/77/76/90/568777690.db2.gz XICGBUNIRJSNKQ-UHFFFAOYSA-N 0 0 408.437 2.232 50 0 HEAARN CCOc1ccc(S(=O)(=O)N[C@@H](CN2C(=O)COC2=O)c2ccccc2)cc1F ZINC000225638363 568777867 /nfs/dbraw/zinc/77/78/67/568777867.db2.gz HXUREHDAILVISV-INIZCTEOSA-N 0 0 422.434 2.223 50 0 HEAARN O=C(COc1ccccc1F)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1 ZINC000225741980 568780525 /nfs/dbraw/zinc/78/05/25/568780525.db2.gz GFWVXNUCHLLYEI-UHFFFAOYSA-N 0 0 409.465 2.475 50 0 HEAARN C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 ZINC000056017850 568784949 /nfs/dbraw/zinc/78/49/49/568784949.db2.gz YWHKJKJSKUDYBV-QAPCUYQASA-N 0 0 400.500 2.387 50 0 HEAARN COCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 ZINC000002622987 568788250 /nfs/dbraw/zinc/78/82/50/568788250.db2.gz RJOYJAFJSQECEE-UHFFFAOYSA-N 0 0 401.463 2.439 50 0 HEAARN Cc1nc2sc3c(c2c(SCC(=O)NCCN2C(=O)CSC2=O)n1)CCC3 ZINC000002624170 568788691 /nfs/dbraw/zinc/78/86/91/568788691.db2.gz PJFKVBRDLGIDBI-UHFFFAOYSA-N 0 0 422.557 2.392 50 0 HEAARN O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)NCCN1C(=O)CSC1=O ZINC000002626974 568789489 /nfs/dbraw/zinc/78/94/89/568789489.db2.gz OPJXCWOCRKCBGB-UHFFFAOYSA-N 0 0 416.430 2.247 50 0 HEAARN CCc1ccc(NC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000002638220 568792824 /nfs/dbraw/zinc/79/28/24/568792824.db2.gz SVGZEIZIXHQXHY-VQIMIIECSA-N 0 0 404.488 2.020 50 0 HEAARN C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1ccc(Cl)cn1 ZINC000002639190 568793060 /nfs/dbraw/zinc/79/30/60/568793060.db2.gz GDOIWXMRSUFGMR-LLVKDONJSA-N 0 0 411.867 2.169 50 0 HEAARN CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000002640957 568793622 /nfs/dbraw/zinc/79/36/22/568793622.db2.gz WLUZKJQESOLYAL-AWEZNQCLSA-N 0 0 418.471 2.324 50 0 HEAARN CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2CCOC ZINC000002659702 568798675 /nfs/dbraw/zinc/79/86/75/568798675.db2.gz CAQBGBVWJBALIK-UHFFFAOYSA-N 0 0 403.822 2.228 50 0 HEAARN C[C@@H]1CCC[C@@]2(C1)OC[C@H](C(=O)N1CCN(C)CC1)N2C(=O)c1ccccc1F ZINC000230022491 568802103 /nfs/dbraw/zinc/80/21/03/568802103.db2.gz CDZOKULNQMRGKV-PERKRYKHSA-N 0 0 403.498 2.347 50 0 HEAARN CS(=O)(=O)N1CCC(C(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)CC1 ZINC000002805202 568811593 /nfs/dbraw/zinc/81/15/93/568811593.db2.gz RMUXIQUTLRWQRN-UHFFFAOYSA-N 0 0 414.890 2.334 50 0 HEAARN CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000002921219 568816811 /nfs/dbraw/zinc/81/68/11/568816811.db2.gz QRBLFVMRZQYMKO-UHFFFAOYSA-N 0 0 401.488 2.473 50 0 HEAARN CCOc1nc(NCCO)nc(Nc2ccc(I)cc2)n1 ZINC000002924922 568817186 /nfs/dbraw/zinc/81/71/86/568817186.db2.gz AGLHTUPNZDRQNZ-UHFFFAOYSA-N 0 0 401.208 2.023 50 0 HEAARN COc1cc2c(cc1OC)n(CC(=O)NCc1ccccc1)n1c2nc(=O)cc1C ZINC000002948040 568820149 /nfs/dbraw/zinc/82/01/49/568820149.db2.gz DCGDKERELHAFLK-UHFFFAOYSA-N 0 0 406.442 2.291 50 0 HEAARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)C1 ZINC000057009331 568823189 /nfs/dbraw/zinc/82/31/89/568823189.db2.gz AFLINRSWIMQPEG-IYBDPMFKSA-N 0 0 400.589 2.305 50 0 HEAARN C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(c2ccccc2O)CC1 ZINC000057296898 568826120 /nfs/dbraw/zinc/82/61/20/568826120.db2.gz SQVUOPJODVOWDZ-CYBMUJFWSA-N 0 0 414.531 2.191 50 0 HEAARN COC(=O)c1ccc(N2C(=O)C[C@H](SC(=S)N3C[C@@H](C)O[C@@H](C)C3)C2=O)cc1 ZINC000227003219 568826910 /nfs/dbraw/zinc/82/69/10/568826910.db2.gz PIHYJHDMCNFQJE-ZOWXZIJZSA-N 0 0 422.528 2.232 50 0 HEAARN O=C(CN1CCN(c2ncccn2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 ZINC000057364084 568829259 /nfs/dbraw/zinc/82/92/59/568829259.db2.gz NUKDSNOAMBMRDN-UHFFFAOYSA-N 0 0 416.485 2.490 50 0 HEAARN COc1ccccc1N1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1 ZINC000057363876 568829277 /nfs/dbraw/zinc/82/92/77/568829277.db2.gz NEJNWQJLFQPNGI-UHFFFAOYSA-N 0 0 410.518 2.293 50 0 HEAARN CCOC(=O)N1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1 ZINC000002960636 568830412 /nfs/dbraw/zinc/83/04/12/568830412.db2.gz KKEPKAPVHJYGJN-UHFFFAOYSA-N 0 0 414.487 2.220 50 0 HEAARN C[C@@H](OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NC1CC1 ZINC000005959634 568832494 /nfs/dbraw/zinc/83/24/94/568832494.db2.gz GPRNEDBJPGIAIV-OAHLLOKOSA-N 0 0 408.520 2.004 50 0 HEAARN COc1ccc(N2C(=O)CN(Cc3ccccc3Cl)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000063389705 568832891 /nfs/dbraw/zinc/83/28/91/568832891.db2.gz UXLSSUGZOPDOBR-MOPGFXCFSA-N 0 0 420.918 2.363 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCC(F)(F)F)n2C ZINC000029818723 568834538 /nfs/dbraw/zinc/83/45/38/568834538.db2.gz IXGNXINAMLCBSP-UHFFFAOYSA-N 0 0 420.457 2.215 50 0 HEAARN O=C(Cn1c2ccsc2c(=O)n(Cc2ccccc2F)c1=O)NC1CCCC1 ZINC000057426729 568835550 /nfs/dbraw/zinc/83/55/50/568835550.db2.gz IWEZOBFNHBGDRW-UHFFFAOYSA-N 0 0 401.463 2.471 50 0 HEAARN CCn1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)ccc2C(=O)OC)c1=O ZINC000057478772 568839970 /nfs/dbraw/zinc/83/99/70/568839970.db2.gz XTJYNZPZKUTMSZ-UHFFFAOYSA-N 0 0 421.862 2.323 50 0 HEAARN COCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(SC)c2)c1=O ZINC000057485952 568841826 /nfs/dbraw/zinc/84/18/26/568841826.db2.gz LMBKAGNYCIYJPT-UHFFFAOYSA-N 0 0 405.501 2.232 50 0 HEAARN CCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(NC(C)=O)c2)c1=O ZINC000057485884 568841847 /nfs/dbraw/zinc/84/18/47/568841847.db2.gz OMQGEYMRJNJORJ-UHFFFAOYSA-N 0 0 400.460 2.232 50 0 HEAARN C[C@@H]1CN(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)C[C@H](C)O1 ZINC000012529408 568843976 /nfs/dbraw/zinc/84/39/76/568843976.db2.gz ZGXQWPUXUHXHGQ-IYBDPMFKSA-N 0 0 421.453 2.178 50 0 HEAARN O=C(/C=C/c1ccc2c(c1)OCO2)NCCCNC(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000002091258 568844371 /nfs/dbraw/zinc/84/43/71/568844371.db2.gz IHTAIPWNCZLFKY-KBXRYBNXSA-N 0 0 422.437 2.493 50 0 HEAARN Nc1nc(N)nc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)n1 ZINC000012533453 568844725 /nfs/dbraw/zinc/84/47/25/568844725.db2.gz IYPHHVRNDANYRP-UHFFFAOYSA-N 0 0 420.458 2.305 50 0 HEAARN COc1ccccc1[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nccn1C ZINC000012534911 568844879 /nfs/dbraw/zinc/84/48/79/568844879.db2.gz ONFDSZNNOFMIHM-FQEVSTJZSA-N 0 0 403.442 2.114 50 0 HEAARN COc1ccc([C@H](NC(=O)Cn2c(C)nc3ccccc3c2=O)c2nccn2C)cc1 ZINC000012535568 568845199 /nfs/dbraw/zinc/84/51/99/568845199.db2.gz IQUSAPVDQAUJEP-NRFANRHFSA-N 0 0 417.469 2.353 50 0 HEAARN COc1cccc(-n2cnnc2SCCN2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000012537957 568846399 /nfs/dbraw/zinc/84/63/99/568846399.db2.gz INDNAGKTALBTLA-UHFFFAOYSA-N 0 0 416.484 2.213 50 0 HEAARN Cc1ccc2c(c1)N(C(=O)Cn1nc3nc(Nc4ccccc4)ccn3c1=O)CCO2 ZINC000057507421 568847057 /nfs/dbraw/zinc/84/70/57/568847057.db2.gz BWNSNMVNLGSUTL-UHFFFAOYSA-N 0 0 416.441 2.369 50 0 HEAARN COC(=O)c1ccccc1NC(=O)Cn1nc2nc(Nc3ccccc3)ccn2c1=O ZINC000057507283 568847071 /nfs/dbraw/zinc/84/70/71/568847071.db2.gz ZTVXVODPLRNLSJ-UHFFFAOYSA-N 0 0 418.413 2.060 50 0 HEAARN O=C(CN1CCS(=O)(=O)[C@@H]2CCCC[C@H]21)NCc1ccccc1OC(F)(F)F ZINC000230121955 568849191 /nfs/dbraw/zinc/84/91/91/568849191.db2.gz NDBHHJBXZWLZJD-GDBMZVCRSA-N 0 0 420.453 2.243 50 0 HEAARN COc1ccc(CCNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2C)cc1OC ZINC000057521216 568849974 /nfs/dbraw/zinc/84/99/74/568849974.db2.gz OBGKFLPNKSWACP-UHFFFAOYSA-N 0 0 416.503 2.038 50 0 HEAARN CC(=O)c1ccc(OC[C@@H](O)CSc2ccc(S(=O)(=O)N(C)C)cn2)cc1 ZINC000012550753 568853221 /nfs/dbraw/zinc/85/32/21/568853221.db2.gz MQNLGORFQZIQET-OAHLLOKOSA-N 0 0 410.517 2.067 50 0 HEAARN CC1(C)O[C@@H]2O[C@H]([C@@H]3NC(=O)[C@@H]3Oc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O1 ZINC000230163608 568853708 /nfs/dbraw/zinc/85/37/08/568853708.db2.gz KXYQLKUVJDJTRD-ICGDKRAJSA-N 0 0 411.454 2.394 50 0 HEAARN CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CN1C(=O)CNC1=O ZINC000057577265 568854097 /nfs/dbraw/zinc/85/40/97/568854097.db2.gz VAJNXZNOGNTEEG-UHFFFAOYSA-N 0 0 403.442 2.050 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccccc1F ZINC000003423018 568858900 /nfs/dbraw/zinc/85/89/00/568858900.db2.gz KPURAWXIWPFUHH-UHFFFAOYSA-N 0 0 406.479 2.427 50 0 HEAARN O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc2c(c1)OCCO2 ZINC000012565128 568859853 /nfs/dbraw/zinc/85/98/53/568859853.db2.gz YEVBWWYMIVKMJB-UHFFFAOYSA-N 0 0 417.487 2.293 50 0 HEAARN COc1cc(C(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1Br ZINC000057812009 568861661 /nfs/dbraw/zinc/86/16/61/568861661.db2.gz LCCXYBYRAHYYSA-LBPRGKRZSA-N 0 0 418.309 2.258 50 0 HEAARN CN(c1ccc(OCC(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003217815 568862942 /nfs/dbraw/zinc/86/29/42/568862942.db2.gz BDRDWDBBQLQURQ-UHFFFAOYSA-N 0 0 424.906 2.403 50 0 HEAARN Cc1cc(=NC(=O)Cc2ccc3c(c2)CCC(C)(C)O3)n([C@H]2CCS(=O)(=O)C2)[nH]1 ZINC000334159295 568863354 /nfs/dbraw/zinc/86/33/54/568863354.db2.gz VOCCDTGLFORQRJ-KRWDZBQOSA-N 0 0 417.531 2.258 50 0 HEAARN Nn1cnnc1S[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000003227120 568864313 /nfs/dbraw/zinc/86/43/13/568864313.db2.gz MECMPBKGLJVUDC-HNNXBMFYSA-N 0 0 409.924 2.457 50 0 HEAARN Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NCCOc2ccccc2C)cc1 ZINC000003627924 568864794 /nfs/dbraw/zinc/86/47/94/568864794.db2.gz ALSKUIJRIDSDJA-GOSISDBHSA-N 0 0 416.499 2.178 50 0 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/nfs/dbraw/zinc/19/67/82/569196782.db2.gz MJYFBCNOWUIHPF-UHFFFAOYSA-N 0 0 404.883 2.452 50 0 HEAARN Cc1cc(I)ccc1NC(=O)CSc1nccc(=O)[nH]1 ZINC000006995395 569197171 /nfs/dbraw/zinc/19/71/71/569197171.db2.gz MBUHSTWZLXBWET-UHFFFAOYSA-N 0 0 401.229 2.414 50 0 HEAARN Cc1ccc(NS(=O)(=O)c2ccccc2)c(=O)n1CC(=O)NCc1cccs1 ZINC000065212497 569197358 /nfs/dbraw/zinc/19/73/58/569197358.db2.gz SZRGLHZCKJIJSV-UHFFFAOYSA-N 0 0 417.512 2.335 50 0 HEAARN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)NCc1cc(OC)ccc1OC ZINC000007002878 569198931 /nfs/dbraw/zinc/19/89/31/569198931.db2.gz FZNALDKGLUZSRH-UHFFFAOYSA-N 0 0 410.492 2.314 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)NCc1ccc(C)cc1 ZINC000007006694 569199435 /nfs/dbraw/zinc/19/94/35/569199435.db2.gz XYAUPLWACRXCJD-UHFFFAOYSA-N 0 0 421.519 2.054 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)NC1CCCCCCC1 ZINC000007006742 569199716 /nfs/dbraw/zinc/19/97/16/569199716.db2.gz ZXTJXIFXMIYNAL-UHFFFAOYSA-N 0 0 413.540 2.316 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1cc(C)ccc1C ZINC000007006815 569199784 /nfs/dbraw/zinc/19/97/84/569199784.db2.gz AARNTJNIPWLXLU-UHFFFAOYSA-N 0 0 407.492 2.342 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)N2CC[C@@H](c3cc(OC)ccc3OC)C2)cn1C ZINC000007007076 569199909 /nfs/dbraw/zinc/19/99/09/569199909.db2.gz JTZJTXHTRWGKMD-CYBMUJFWSA-N 0 0 408.476 2.007 50 0 HEAARN Cc1ccc(CNC(=O)C2CCN(c3cncnc3N3CCN(C)CC3)CC2)cc1 ZINC000065226881 569200125 /nfs/dbraw/zinc/20/01/25/569200125.db2.gz OJVSWSIXWSEFQL-UHFFFAOYSA-N 0 0 408.550 2.070 50 0 HEAARN Cc1ccc(C)c(-c2cc3c(=O)n(Cc4noc(CN5CCOCC5)n4)ccn3n2)c1 ZINC000065235889 569202581 /nfs/dbraw/zinc/20/25/81/569202581.db2.gz MZNOYRKTJPWYJE-UHFFFAOYSA-N 0 0 420.473 2.043 50 0 HEAARN CCc1ccc(CNC(=O)C2CCN(c3cc(N4CCOCC4)ncn3)CC2)cc1 ZINC000065237210 569202747 /nfs/dbraw/zinc/20/27/47/569202747.db2.gz CQZHZAIGURIHSN-UHFFFAOYSA-N 0 0 409.534 2.408 50 0 HEAARN C=C1C(N2CCCN(C(=O)[C@@H]3CCOC3)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000065239419 569203358 /nfs/dbraw/zinc/20/33/58/569203358.db2.gz VFCXQNYNNSAITG-GOSISDBHSA-N 0 0 417.531 2.039 50 0 HEAARN C=C1C(N2CCCN(C(=O)[C@@H]3CCCO3)CC2)=NS(=O)(=O)C1c1ccc(F)cc1 ZINC000065239382 569203393 /nfs/dbraw/zinc/20/33/93/569203393.db2.gz BPZUUYXKNOKSNV-KRWDZBQOSA-N 0 0 421.494 2.012 50 0 HEAARN COC(=O)c1cccc(NC(=O)c2cn(-c3cc(N4CCSCC4)ncn3)cn2)c1 ZINC000065239983 569203643 /nfs/dbraw/zinc/20/36/43/569203643.db2.gz XIRKXNYQBFFAJO-UHFFFAOYSA-N 0 0 424.486 2.254 50 0 HEAARN COc1ccc(CNC(=O)c2cn(-c3cc(N4CCSCC4)ncn3)cn2)cc1 ZINC000065239994 569203672 /nfs/dbraw/zinc/20/36/72/569203672.db2.gz ARCSMTDTISCTIN-UHFFFAOYSA-N 0 0 410.503 2.154 50 0 HEAARN COc1ccc(CNC(=O)Cn2c3cccnc3n3nc(C4CC4)cc3c2=O)cc1 ZINC000065240292 569203724 /nfs/dbraw/zinc/20/37/24/569203724.db2.gz YHYDIPLLQIPCTO-UHFFFAOYSA-N 0 0 403.442 2.247 50 0 HEAARN COc1cccc(CNC(=O)Cn2c3cccnc3n3nc(C4CC4)cc3c2=O)c1 ZINC000065240291 569203762 /nfs/dbraw/zinc/20/37/62/569203762.db2.gz VHTOEGRRILBDLK-UHFFFAOYSA-N 0 0 403.442 2.247 50 0 HEAARN CCNc1cc(N2CCC[C@H](CCC(=O)N3CCN(C(=O)OCC)CC3)C2)ncn1 ZINC000065244968 569204998 /nfs/dbraw/zinc/20/49/98/569204998.db2.gz OTRPOFUYNDZHNY-QGZVFWFLSA-N 0 0 418.542 2.206 50 0 HEAARN COc1ccc2c(c1)[C@]1(CCN(S(=O)(=O)c3ccc(F)c(F)c3)C1)C(=O)N2C ZINC000065249436 569205852 /nfs/dbraw/zinc/20/58/52/569205852.db2.gz FKCPSJRXAVQYIM-LJQANCHMSA-N 0 0 408.426 2.282 50 0 biogenic HEAARN COc1ccc2c(c1)[C@@]1(CCN(S(=O)(=O)c3ccc(F)c(C)c3)C1)C(=O)N2C ZINC000065249419 569205857 /nfs/dbraw/zinc/20/58/57/569205857.db2.gz QZSHBWQCYHYQNG-FQEVSTJZSA-N 0 0 404.463 2.452 50 0 biogenic HEAARN COc1ccc2c(c1)[C@@]1(CCN(S(=O)(=O)c3cccc(OC)c3)C1)C(=O)N2C ZINC000065249441 569205917 /nfs/dbraw/zinc/20/59/17/569205917.db2.gz QAOZAZWILAFCLY-FQEVSTJZSA-N 0 0 402.472 2.013 50 0 biogenic HEAARN CCCc1noc(-c2ccnc(-n3ncc(C(=O)N4CCN(CC)CC4)c3C)c2)n1 ZINC000065251295 569206596 /nfs/dbraw/zinc/20/65/96/569206596.db2.gz GJDTWNRPCRUBFU-UHFFFAOYSA-N 0 0 409.494 2.356 50 0 HEAARN CCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C5CC5)no4)ccn3)c2C)CC1 ZINC000065251318 569206630 /nfs/dbraw/zinc/20/66/30/569206630.db2.gz LTZCENYCGRTYDF-UHFFFAOYSA-N 0 0 407.478 2.281 50 0 HEAARN O=C(c1cccs1)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 ZINC000036614644 569206727 /nfs/dbraw/zinc/20/67/27/569206727.db2.gz QFQPEAZGKKCEQI-UHFFFAOYSA-N 0 0 419.528 2.022 50 0 HEAARN CCN1CCn2cc(S(=O)(=O)NCc3ccccc3C(F)(F)F)cc2C1=O ZINC000065254726 569207341 /nfs/dbraw/zinc/20/73/41/569207341.db2.gz HRHOYMSTYFNIJR-UHFFFAOYSA-N 0 0 401.410 2.461 50 0 HEAARN CCOc1ccc(CN2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)cc1 ZINC000036614461 569209502 /nfs/dbraw/zinc/20/95/02/569209502.db2.gz GXDILFSTYABNLT-UHFFFAOYSA-N 0 0 414.478 2.492 50 0 HEAARN O=C(NCc1ccncc1)[C@@H]1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2 ZINC000065259757 569210718 /nfs/dbraw/zinc/21/07/18/569210718.db2.gz VMMXQGUJDHELCJ-IBGZPJMESA-N 0 0 414.531 2.364 50 0 biogenic HEAARN O=C(NC1CC1)[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)c1ccccc1 ZINC000007046207 569211013 /nfs/dbraw/zinc/21/10/13/569211013.db2.gz IWJPEEKDXKDWEU-MLGOLLRUSA-N 0 0 407.517 2.159 50 0 HEAARN COc1ccc(CC(=O)N2CCN(C3=CC4=NC[C@H](C)N4C=N3)CC2)c(Cl)c1 ZINC000065265390 569212192 /nfs/dbraw/zinc/21/21/92/569212192.db2.gz NTSQVUAFHRGWET-AWEZNQCLSA-N 0 0 401.898 2.021 50 0 HEAARN O=C(C[C@H](c1coc2ccccc2c1=O)c1cc2c(cc1O)OCO2)NCCCO ZINC000524731256 569212322 /nfs/dbraw/zinc/21/23/22/569212322.db2.gz QGKKJJBJXARKLO-AWEZNQCLSA-N 0 0 411.410 2.248 50 0 HEAARN CSCC[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000524732702 569212686 /nfs/dbraw/zinc/21/26/86/569212686.db2.gz LCNJCGLULHIJBH-INIZCTEOSA-N 0 0 412.471 2.134 50 0 HEAARN COc1ccc2nnc(CCCC(=O)N[C@H]3CCc4cc(OC)c(OC)cc43)n2n1 ZINC000524733231 569212824 /nfs/dbraw/zinc/21/28/24/569212824.db2.gz IMPDRXGAPOXVRZ-HNNXBMFYSA-N 0 0 411.462 2.277 50 0 HEAARN COc1cc2c(cc1OC)[C@@H](NC(=O)CC[C@@H]1NC(=O)c3ccccc3NC1=O)CC2 ZINC000524733014 569212857 /nfs/dbraw/zinc/21/28/57/569212857.db2.gz LHSFVUJCTBSCNH-ROUUACIJSA-N 0 0 423.469 2.338 50 0 HEAARN Cc1scc2nc(C(=O)NCCCN3CCOCC3)nc(N3CCSCC3)c12 ZINC000065283348 569216528 /nfs/dbraw/zinc/21/65/28/569216528.db2.gz AKHMMLWDWCQCKR-UHFFFAOYSA-N 0 0 421.592 2.005 50 0 HEAARN CCOc1ccccc1CNC(=O)c1nc2nn(C)cc2c(N2CCSCC2)n1 ZINC000065284441 569216670 /nfs/dbraw/zinc/21/66/70/569216670.db2.gz YQNSUCYBTBLSJZ-UHFFFAOYSA-N 0 0 412.519 2.245 50 0 HEAARN Cc1ccnc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n1 ZINC000007063677 569217164 /nfs/dbraw/zinc/21/71/64/569217164.db2.gz WCIQFHDUERAEST-UHFFFAOYSA-N 0 0 401.426 2.219 50 0 HEAARN CCN(CC)C(=O)CSc1nnc(SCc2nc3ccccc3nc2C)n1N ZINC000036663139 569217322 /nfs/dbraw/zinc/21/73/22/569217322.db2.gz ACJZORDHRZNJCH-UHFFFAOYSA-N 0 0 417.564 2.496 50 0 HEAARN CN(CCCNC(=O)[C@@H]1CCc2nc(N3CCOCC3)ncc2C1)c1ccccc1 ZINC000065289644 569217938 /nfs/dbraw/zinc/21/79/38/569217938.db2.gz HINNZRILFBCGSN-GOSISDBHSA-N 0 0 409.534 2.061 50 0 HEAARN COc1ccc(CN2CCc3oc(C)c(C(=O)NCCN4CCOCC4)c3C2)cc1 ZINC000065289721 569218090 /nfs/dbraw/zinc/21/80/90/569218090.db2.gz NOYQHQAWPMSMEK-UHFFFAOYSA-N 0 0 413.518 2.217 50 0 HEAARN Cc1cc2nn(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)n2c(Nc2ccccc2)n1 ZINC000065307757 569219863 /nfs/dbraw/zinc/21/98/63/569219863.db2.gz AGLXINSRVOAWOG-UHFFFAOYSA-N 0 0 418.413 2.310 50 0 HEAARN Cc1cc(Nc2ccc(F)cc2)nc2nn(Cc3cc(=O)n4ccccc4n3)c(=O)n21 ZINC000065308185 569220193 /nfs/dbraw/zinc/22/01/93/569220193.db2.gz PRAXQLRJVDVPOL-UHFFFAOYSA-N 0 0 417.404 2.138 50 0 HEAARN COc1cc(OC)cc(C(=O)N2CCN=C2N2CCN(c3ccccc3F)CC2)c1 ZINC000065306433 569220565 /nfs/dbraw/zinc/22/05/65/569220565.db2.gz ZCRBEZDUPMSYKX-UHFFFAOYSA-N 0 0 412.465 2.477 50 0 HEAARN Cc1nnc2nc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)cc(C)n12 ZINC000065311785 569220983 /nfs/dbraw/zinc/22/09/83/569220983.db2.gz AOFKBWKLOHTMFJ-UHFFFAOYSA-N 0 0 400.870 2.122 50 0 HEAARN CCc1nnc2nc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)cc(C)n12 ZINC000065311844 569220992 /nfs/dbraw/zinc/22/09/92/569220992.db2.gz JJDXGBMTVJMLDD-UHFFFAOYSA-N 0 0 414.897 2.376 50 0 HEAARN O=C(COC(=O)C1(c2ccccc2)CCCC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000007114518 569221104 /nfs/dbraw/zinc/22/11/04/569221104.db2.gz IELIXCOIJIFQAL-SFHVURJKSA-N 0 0 405.516 2.220 50 0 HEAARN CCCc1cc(N2CCN(C(=O)COc3ccccc3C)CC2)nc2nnc(C)n21 ZINC000065312130 569221190 /nfs/dbraw/zinc/22/11/90/569221190.db2.gz RHPOGELQNPXIPZ-UHFFFAOYSA-N 0 0 408.506 2.421 50 0 HEAARN C[C@@H](OC(=O)CNC(=O)c1ccc(Br)o1)C(=O)Nc1cccc(F)c1 ZINC000007119410 569221845 /nfs/dbraw/zinc/22/18/45/569221845.db2.gz ZYGFLCGUKIHRRN-SECBINFHSA-N 0 0 413.199 2.481 50 0 HEAARN O=C(NCc1ccco1)c1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)no1 ZINC000065319136 569221893 /nfs/dbraw/zinc/22/18/93/569221893.db2.gz JRENRHVTXQXXOV-UHFFFAOYSA-N 0 0 402.432 2.044 50 0 HEAARN COc1ccc(F)cc1S(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 ZINC000036707996 569222069 /nfs/dbraw/zinc/22/20/69/569222069.db2.gz RHKIZLXYZWXNGQ-UHFFFAOYSA-N 0 0 404.467 2.217 50 0 HEAARN O=C(CCn1c(=O)oc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000007128793 569224393 /nfs/dbraw/zinc/22/43/93/569224393.db2.gz WRVPMTGVKNLOGT-UHFFFAOYSA-N 0 0 415.471 2.408 50 0 HEAARN O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)c1cnn(-c2ccccc2)n1 ZINC000238830334 569225349 /nfs/dbraw/zinc/22/53/49/569225349.db2.gz FTJSARGXJGZEFW-UHFFFAOYSA-N 0 0 400.446 2.228 50 0 HEAARN COc1ccc(CNC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N(C)C)cn2)cc1 ZINC000007134084 569225648 /nfs/dbraw/zinc/22/56/48/569225648.db2.gz GTCXBPIZFPORCW-CYBMUJFWSA-N 0 0 409.533 2.138 50 0 HEAARN COc1cccc(-c2cc(C(=O)NCCN3Cc4cc(F)ccc4OCC3=O)[nH]n2)c1 ZINC000238861163 569226015 /nfs/dbraw/zinc/22/60/15/569226015.db2.gz KRRMECNISYPYGJ-UHFFFAOYSA-N 0 0 424.432 2.375 50 0 HEAARN COc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1 ZINC000238861013 569226034 /nfs/dbraw/zinc/22/60/34/569226034.db2.gz KQUXIEGIWVWJOU-UHFFFAOYSA-N 0 0 402.882 2.480 50 0 HEAARN O=c1c2sccc2ncn1CCNS(=O)(=O)c1ccc(Br)cc1 ZINC000238864920 569227542 /nfs/dbraw/zinc/22/75/42/569227542.db2.gz LODCKDZLMFLGEQ-UHFFFAOYSA-N 0 0 414.306 2.199 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)c2nc(OCC)ccc2Cl)C1 ZINC000065475120 569231433 /nfs/dbraw/zinc/23/14/33/569231433.db2.gz BDFRNEDSWZWYGW-CYBMUJFWSA-N 0 0 411.886 2.007 50 0 HEAARN CCS(=O)(=O)N1CCC(NC(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1 ZINC000065547804 569234818 /nfs/dbraw/zinc/23/48/18/569234818.db2.gz KBZXAMNXKXLXPU-UHFFFAOYSA-N 0 0 405.524 2.425 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3CCc4ccccc43)CC2)c1 ZINC000007360161 569235027 /nfs/dbraw/zinc/23/50/27/569235027.db2.gz DUEYMYGHFYCQLE-UHFFFAOYSA-N 0 0 413.543 2.199 50 0 HEAARN CC[C@H](C)[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)C(=O)OC ZINC000007402890 569236732 /nfs/dbraw/zinc/23/67/32/569236732.db2.gz DNJKSLDOMKSMLZ-MAUKXSAKSA-N 0 0 410.536 2.425 50 0 HEAARN CCc1c(C)nc(-n2nc(C)cc2NC(=O)c2cc(=O)c3ccccc3o2)[nH]c1=O ZINC000007422295 569237801 /nfs/dbraw/zinc/23/78/01/569237801.db2.gz WRODSNHZQWBUHL-UHFFFAOYSA-N 0 0 405.414 2.494 50 0 HEAARN CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1C ZINC000007426848 569238417 /nfs/dbraw/zinc/23/84/17/569238417.db2.gz RXXFTPIXSXZGAE-UHFFFAOYSA-N 0 0 417.487 2.037 50 0 HEAARN COc1cc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)ccc1C ZINC000007437606 569239009 /nfs/dbraw/zinc/23/90/09/569239009.db2.gz KPHXUXQCFBZCND-QGZVFWFLSA-N 0 0 405.520 2.449 50 0 HEAARN C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1nnc2ccc(-c3ccsc3)nn21 ZINC000240122706 569240129 /nfs/dbraw/zinc/24/01/29/569240129.db2.gz WHNWBNHQOVIBFA-NSHDSACASA-N 0 0 402.480 2.382 50 0 HEAARN O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 ZINC000007477064 569240342 /nfs/dbraw/zinc/24/03/42/569240342.db2.gz UPFYSWJDZVHEMW-UHFFFAOYSA-N 0 0 414.842 2.329 50 0 HEAARN CCCN(C(=O)COC(=O)c1ccc(OC)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 ZINC000007497719 569242588 /nfs/dbraw/zinc/24/25/88/569242588.db2.gz UFHHIRRRVPSYMU-OAHLLOKOSA-N 0 0 419.499 2.431 50 0 HEAARN Cc1nn(-c2nc(C)cc(C)n2)c(C)c1CC(=O)N[C@@H](CO)Cc1ccccc1C ZINC000170605295 569244155 /nfs/dbraw/zinc/24/41/55/569244155.db2.gz PPETVQIIKUDJID-HXUWFJFHSA-N 0 0 407.518 2.467 50 0 HEAARN CS(=O)(=O)Cc1cccc(CNS(=O)(=O)c2cnccc2C(F)(F)F)c1 ZINC000170604005 569244178 /nfs/dbraw/zinc/24/41/78/569244178.db2.gz DELISKUVMXTFLG-UHFFFAOYSA-N 0 0 408.423 2.124 50 0 HEAARN CC(C)(C)OC(=O)[C@@H]1CC(C(=O)N[C@H](CO)Cc2ccccn2)=NN1c1ccccc1 ZINC000170610163 569245421 /nfs/dbraw/zinc/24/54/21/569245421.db2.gz JUFYFHADXSOJGV-PXNSSMCTSA-N 0 0 424.501 2.078 50 0 HEAARN O=C(Nc1cc2ccc(Br)cn2n1)N1CCN(c2cnccn2)CC1 ZINC000170616929 569247582 /nfs/dbraw/zinc/24/75/82/569247582.db2.gz SFKDCZYVNHKTLT-UHFFFAOYSA-N 0 0 402.256 2.241 50 0 HEAARN C[C@@H]1CN(C(=O)c2ccc(CNC(=O)C(F)(F)C3(O)CCCC3)cc2)C[C@@H](C)O1 ZINC000170617936 569247809 /nfs/dbraw/zinc/24/78/09/569247809.db2.gz JQYWOXZWUILFAT-HUUCEWRRSA-N 0 0 410.461 2.493 50 0 HEAARN C[C@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000037291370 569248117 /nfs/dbraw/zinc/24/81/17/569248117.db2.gz ZPBYDEIGCCTIAT-MRXNPFEDSA-N 0 0 411.543 2.312 50 0 HEAARN O=C1NCCN(S(=O)(=O)c2ccccc2Cl)[C@H]1Cc1nc2ccccc2o1 ZINC000170619821 569248201 /nfs/dbraw/zinc/24/82/01/569248201.db2.gz GQIYITJQEGREPF-AWEZNQCLSA-N 0 0 405.863 2.213 50 0 HEAARN CCN(C)[C@@H](C(=O)NN1C(=O)N[C@](C)(c2cccc(OC)c2)C1=O)c1ccccc1 ZINC000170619891 569248241 /nfs/dbraw/zinc/24/82/41/569248241.db2.gz DJWVDIFUFDWXTE-XMSQKQJNSA-N 0 0 410.474 2.186 50 0 HEAARN CC(C)(C)c1ccc(C(=O)N2CSC[C@@H]2C(=O)N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000170621557 569248427 /nfs/dbraw/zinc/24/84/27/569248427.db2.gz SUKVLIZHVKEDTM-NVXWUHKLSA-N 0 0 403.548 2.223 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCC3(O)CCCCCC3)cc2)C[C@H](C)O1 ZINC000170631670 569250923 /nfs/dbraw/zinc/25/09/23/569250923.db2.gz WKXCMVVNUGIGRG-CALCHBBNSA-N 0 0 424.563 2.300 50 0 HEAARN C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCC3(O)CCCCCC3)cc2)C[C@H](C)O1 ZINC000170631672 569250926 /nfs/dbraw/zinc/25/09/26/569250926.db2.gz WKXCMVVNUGIGRG-IRXDYDNUSA-N 0 0 424.563 2.300 50 0 HEAARN Cc1csc(=O)n1CCC(=O)OCc1cc(=O)n2cc(Br)ccc2n1 ZINC000009882573 569251321 /nfs/dbraw/zinc/25/13/21/569251321.db2.gz QRONLSIOGPLUQP-UHFFFAOYSA-N 0 0 424.276 2.122 50 0 HEAARN COc1ccccc1CNC(=O)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000071284905 569252079 /nfs/dbraw/zinc/25/20/79/569252079.db2.gz XGMDAYPVMHJDRC-UHFFFAOYSA-N 0 0 416.909 2.497 50 0 HEAARN Cc1nnc(NC(=O)CSC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)s1 ZINC000013573090 569256062 /nfs/dbraw/zinc/25/60/62/569256062.db2.gz XVLHDWSWMIOVDE-NEPJUHHUSA-N 0 0 421.573 2.084 50 0 HEAARN COc1cc(C)c(C)cc1S(=O)(=O)NCC(=O)N1CCO[C@H](c2ccccc2)C1 ZINC000016847524 569265325 /nfs/dbraw/zinc/26/53/25/569265325.db2.gz QTYHOHUNSJXWLU-IBGZPJMESA-N 0 0 418.515 2.190 50 0 HEAARN O=c1c2cnn([C@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)cc1Cl ZINC000016849824 569265820 /nfs/dbraw/zinc/26/58/20/569265820.db2.gz AUIYENQAWRHKFC-LBPRGKRZSA-N 0 0 413.286 2.308 50 0 HEAARN Cn1cc(C(=O)C[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)cn1 ZINC000089919736 569268703 /nfs/dbraw/zinc/26/87/03/569268703.db2.gz JINUINYTLYYHJG-AWEZNQCLSA-N 0 0 416.503 2.076 50 0 HEAARN COc1cn(CC(=O)NC2CCCC2)c(CN2CCN(c3ccccc3)CC2)cc1=O ZINC000016974653 569269787 /nfs/dbraw/zinc/26/97/87/569269787.db2.gz DFIXPQCGVIRMSZ-UHFFFAOYSA-N 0 0 424.545 2.238 50 0 HEAARN CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(CCOc2ccccc2)CC1 ZINC000089954571 569269867 /nfs/dbraw/zinc/26/98/67/569269867.db2.gz USZKRBLGLXCYNS-QHCPKHFHSA-N 0 0 407.514 2.183 50 0 HEAARN O=C(COc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1)N1CCCC1 ZINC000017167107 569275952 /nfs/dbraw/zinc/27/59/52/569275952.db2.gz IKKOWYJORBQBEF-CPNJWEJPSA-N 0 0 405.479 2.458 50 0 HEAARN O=C(NCCN1CCO[C@@H](c2ccccc2)C1)C(=O)NCc1ccccc1Cl ZINC000017178614 569276392 /nfs/dbraw/zinc/27/63/92/569276392.db2.gz WSPILVDEBJPBKI-LJQANCHMSA-N 0 0 401.894 2.146 50 0 HEAARN CCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(N2CCOC2=O)cc1 ZINC000170637264 569279814 /nfs/dbraw/zinc/27/98/14/569279814.db2.gz HRXNXEZUQNPZLI-INIZCTEOSA-N 0 0 418.471 2.494 50 0 HEAARN COc1ccccc1C1=NN(S(C)(=O)=O)[C@@H](c2ccccc2NS(C)(=O)=O)C1 ZINC000252499013 569291126 /nfs/dbraw/zinc/29/11/26/569291126.db2.gz RTRCBRIVKKSGOI-QGZVFWFLSA-N 0 0 423.516 2.177 50 0 HEAARN Cn1c(CNC(=O)CC[C@H]2NC(=O)N(Cc3ccccc3)C2=O)nc2ccccc21 ZINC000252540209 569293347 /nfs/dbraw/zinc/29/33/47/569293347.db2.gz PANXJQIVYSUXGB-QGZVFWFLSA-N 0 0 405.458 2.295 50 0 HEAARN CCOC(=O)[C@](Nc1cc(C)on1)(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000002187753 569293728 /nfs/dbraw/zinc/29/37/28/569293728.db2.gz QXMDJUHRIDOFTD-AWEZNQCLSA-N 0 0 407.370 2.195 50 0 biogenic HEAARN CN1C(=O)COc2cc(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)ccc21 ZINC000252549242 569294010 /nfs/dbraw/zinc/29/40/10/569294010.db2.gz QYCSGFGDNMZNLO-OAHLLOKOSA-N 0 0 408.414 2.161 50 0 HEAARN CC(C)[C@@H](NC(=O)CCN1C(=O)c2cccnc2C1=O)c1nc2ccccc2n1C ZINC000252572038 569294384 /nfs/dbraw/zinc/29/43/84/569294384.db2.gz YVJMJXMXFWYYEZ-GOSISDBHSA-N 0 0 405.458 2.468 50 0 HEAARN COc1ccc(Cc2nc(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)n[nH]2)cc1 ZINC000252571680 569294468 /nfs/dbraw/zinc/29/44/68/569294468.db2.gz YJRLWUVEIWRJTG-MRXNPFEDSA-N 0 0 420.429 2.133 50 0 HEAARN CCc1noc(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000007653730 569298989 /nfs/dbraw/zinc/29/89/89/569298989.db2.gz RRJVUFITLYPNCE-UHFFFAOYSA-N 0 0 423.491 2.371 50 0 HEAARN CC(C)Cn1c(CCC(N)=O)nnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1 ZINC000007674207 569300187 /nfs/dbraw/zinc/30/01/87/569300187.db2.gz AFNJCGAUCKOJLL-GFCCVEGCSA-N 0 0 400.508 2.442 50 0 HEAARN Cc1ccc(NC(=O)CN2CCN(CC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)cc1 ZINC000037477437 569300789 /nfs/dbraw/zinc/30/07/89/569300789.db2.gz RGJKFMKJCQCCIJ-IRFCIJBXSA-N 0 0 400.567 2.492 50 0 HEAARN O=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)N[C@H]1CCS(=O)(=O)C1 ZINC000007707053 569301550 /nfs/dbraw/zinc/30/15/50/569301550.db2.gz DXYOJXHNZMUQKS-QFBILLFUSA-N 0 0 419.524 2.367 50 0 HEAARN Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)o1 ZINC000007716923 569301972 /nfs/dbraw/zinc/30/19/72/569301972.db2.gz APKOLCAQGNJSJK-UHFFFAOYSA-N 0 0 404.492 2.296 50 0 HEAARN CCNC(=O)N1C[C@H](C(=O)N2CCN(C(C)=O)CC2)CC[C@@H]1c1cccc(C)c1 ZINC000037546511 569305782 /nfs/dbraw/zinc/30/57/82/569305782.db2.gz ZHAHSWYKMPSPGS-WOJBJXKFSA-N 0 0 400.523 2.168 50 0 HEAARN CCOC(=O)Cn1cnc2c1c(=O)n(CC(C)C)c(=O)n2-c1cccc(Cl)c1 ZINC000037558125 569306499 /nfs/dbraw/zinc/30/64/99/569306499.db2.gz JNFMVQDBYODRDE-UHFFFAOYSA-N 0 0 404.854 2.221 50 0 HEAARN CCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(CC(C)C)c(=O)n2-c1ccc(OC)cc1 ZINC000037559390 569306669 /nfs/dbraw/zinc/30/66/69/569306669.db2.gz IGQHIQXKDNZXKL-CQSZACIVSA-N 0 0 414.462 2.138 50 0 HEAARN CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2)c1 ZINC000007768814 569308205 /nfs/dbraw/zinc/30/82/05/569308205.db2.gz PMPKRKXNAMCJDT-UHFFFAOYSA-N 0 0 403.504 2.476 50 0 HEAARN O=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000007775095 569308461 /nfs/dbraw/zinc/30/84/61/569308461.db2.gz YEICKHKVMCESES-UHFFFAOYSA-N 0 0 402.501 2.285 50 0 HEAARN CCN(CC(=O)NCc1cccs1)C(=O)COc1ccc(-c2nnco2)cc1 ZINC000007773921 569308463 /nfs/dbraw/zinc/30/84/63/569308463.db2.gz HFKJNIFHPSRBDT-UHFFFAOYSA-N 0 0 400.460 2.342 50 0 HEAARN O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000007781191 569309994 /nfs/dbraw/zinc/30/99/94/569309994.db2.gz RVKFGJOEAKUAJL-UHFFFAOYSA-N 0 0 403.428 2.485 50 0 HEAARN CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc2c(c1)OCO2 ZINC000007810625 569312201 /nfs/dbraw/zinc/31/22/01/569312201.db2.gz STDPFRWLZATLAO-UHFFFAOYSA-N 0 0 411.414 2.331 50 0 HEAARN C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)N1CCNC1=O ZINC000007833742 569314028 /nfs/dbraw/zinc/31/40/28/569314028.db2.gz HUDXOGTZGBQAHR-IUODEOHRSA-N 0 0 419.482 2.296 50 0 HEAARN CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC[C@H]2CCCO2)cc1Cl ZINC000007881274 569315180 /nfs/dbraw/zinc/31/51/80/569315180.db2.gz TUOHDEPWYLVCTG-CYBMUJFWSA-N 0 0 404.916 2.045 50 0 HEAARN CCNC(=O)[C@H](C)NC(=O)COc1ccc(Br)cc1Br ZINC000007890252 569315401 /nfs/dbraw/zinc/31/54/01/569315401.db2.gz NOGSAUMRNMODBF-QMMMGPOBSA-N 0 0 408.090 2.231 50 0 HEAARN CC(=O)Oc1ccc(C=c2sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1 ZINC000252673971 569319507 /nfs/dbraw/zinc/31/95/07/569319507.db2.gz RRWJMYSCHFSKRR-UHFFFAOYSA-N 0 0 421.434 2.216 50 0 HEAARN C[C@@H]1Oc2ccccc2C=C1C=c1sc2nc(=O)c(Cc3ccccc3)nn2c1=O ZINC000252673383 569319517 /nfs/dbraw/zinc/31/95/17/569319517.db2.gz RCTSFUITVXNDFQ-AWEZNQCLSA-N 0 0 415.474 2.466 50 0 HEAARN COc1ccccc1NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000003007744 569322714 /nfs/dbraw/zinc/32/27/14/569322714.db2.gz NUMOUFOPJORCGR-UHFFFAOYSA-N 0 0 421.453 2.330 50 0 HEAARN COc1ccc(-c2nc3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n3n2)cc1OC ZINC000002245181 569323531 /nfs/dbraw/zinc/32/35/31/569323531.db2.gz ULRLQSPWUXZNDA-ZDLGFXPLSA-N 0 0 423.450 2.308 50 0 HEAARN CCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@@H]1c1cccnc1 ZINC000002253694 569326139 /nfs/dbraw/zinc/32/61/39/569326139.db2.gz TWWALKMAOMGAGF-SFHVURJKSA-N 0 0 418.453 2.253 50 0 HEAARN CC[C@@]1(N2CCN(C(=O)c3ccc(Cl)cc3OC)CC2)CCN(C(=O)NC)C1 ZINC000065292048 569364359 /nfs/dbraw/zinc/36/43/59/569364359.db2.gz JBMNCJMTFNXYTA-HXUWFJFHSA-N 0 0 408.930 2.300 50 0 HEAARN O=C(c1ccco1)N1CCN(C(=O)c2cnc(O[C@@H]3CCOC3)c(Cl)c2)CC1 ZINC000253400845 569365619 /nfs/dbraw/zinc/36/56/19/569365619.db2.gz MAUDPWGVJJXQFQ-CQSZACIVSA-N 0 0 405.838 2.094 50 0 HEAARN COC(=O)c1cc(NC(=O)c2nccc3c2cccc3S(N)(=O)=O)cc2[nH]ccc21 ZINC000253430300 569368749 /nfs/dbraw/zinc/36/87/49/569368749.db2.gz FCARTUGPTLAIHT-UHFFFAOYSA-N 0 0 424.438 2.402 50 0 HEAARN COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N ZINC000002336223 569375989 /nfs/dbraw/zinc/37/59/89/569375989.db2.gz JHTQSWQGXMNWCC-UHFFFAOYSA-N 0 0 413.459 2.170 50 0 HEAARN COC(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc1 ZINC000027638718 569385591 /nfs/dbraw/zinc/38/55/91/569385591.db2.gz FMOIVEPYBKSZBB-UHFFFAOYSA-N 0 0 408.414 2.466 50 0 HEAARN CCCc1nc2oc3c(ncnc3N(CCO)CCO)c2c2c1COC(C)(C)C2 ZINC000002358643 569385610 /nfs/dbraw/zinc/38/56/10/569385610.db2.gz ABBRBHIZTJUICL-UHFFFAOYSA-N 0 0 400.479 2.366 50 0 HEAARN COc1cc(NC(=O)N2CCC[C@@H]2C(=O)NCC(F)(F)F)cc(OC)c1OC ZINC000065591558 569392666 /nfs/dbraw/zinc/39/26/66/569392666.db2.gz VTMRSOLGOPEMSE-LLVKDONJSA-N 0 0 405.373 2.387 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000002444010 569400986 /nfs/dbraw/zinc/40/09/86/569400986.db2.gz OTQBTSQJTSZRGF-LAUBAEHRSA-N 0 0 424.538 2.380 50 0 HEAARN NC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)Nc3ccccc32)C2=C(CCOC2=O)O1 ZINC000012656941 569402474 /nfs/dbraw/zinc/40/24/74/569402474.db2.gz ZFEMUSUZEGYWTE-HSZRJFAPSA-N 0 0 418.405 2.021 50 0 biogenic HEAARN NC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 ZINC000012903504 569404800 /nfs/dbraw/zinc/40/48/00/569404800.db2.gz FYGKHDCCZZLYKQ-SDNWHVSQSA-N 0 0 413.499 2.437 50 0 HEAARN CCc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC000012918451 569404979 /nfs/dbraw/zinc/40/49/79/569404979.db2.gz RARGDZQACOAABJ-CYBMUJFWSA-N 0 0 423.491 2.416 50 0 HEAARN CC[C@H](C)N(C(=O)COc1ccc2c(C)cc(=O)oc2c1)[C@@H]1CCS(=O)(=O)C1 ZINC000013039644 569407825 /nfs/dbraw/zinc/40/78/25/569407825.db2.gz PPQKEAKUVIIRTO-LSDHHAIUSA-N 0 0 407.488 2.294 50 0 HEAARN COc1ccc(N2C(=S)N(c3ccc(OC)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 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COc1cccc(OC)c1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000003225605 132263561 /nfs/dbraw/zinc/26/35/61/132263561.db2.gz AQBKJGQIMYOCOD-UHFFFAOYSA-N 0 0 400.431 2.336 50 0 HEAARN Cc1sc2ncnc(N3CCC(C(=O)OCC(=O)N4CCCC4=O)CC3)c2c1C ZINC000003334638 132264795 /nfs/dbraw/zinc/26/47/95/132264795.db2.gz ULYUINXHMUFDLB-UHFFFAOYSA-N 0 0 416.503 2.217 50 0 HEAARN O=C(c1ccc(Br)o1)N1CCN(c2ccc(N3CCCC3)nn2)CC1 ZINC000004583227 132279523 /nfs/dbraw/zinc/27/95/23/132279523.db2.gz JZEZDUSZPCTSET-UHFFFAOYSA-N 0 0 406.284 2.395 50 0 HEAARN CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000004787511 132288489 /nfs/dbraw/zinc/28/84/89/132288489.db2.gz GWYAVGPKEATFAA-SFHVURJKSA-N 0 0 407.561 2.400 50 0 HEAARN O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(c2ccccc2)CC1 ZINC000004790005 132288729 /nfs/dbraw/zinc/28/87/29/132288729.db2.gz QLJQJYZZTRHEJS-KRWDZBQOSA-N 0 0 419.572 2.498 50 0 HEAARN COc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000005688492 132307436 /nfs/dbraw/zinc/30/74/36/132307436.db2.gz ASDIZLDSRHXOHG-KRWDZBQOSA-N 0 0 417.531 2.019 50 0 HEAARN COc1ccc(CCNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1OC ZINC000006767084 132315277 /nfs/dbraw/zinc/31/52/77/132315277.db2.gz LDHJEDRDMUZNJO-UHFFFAOYSA-N 0 0 418.515 2.389 50 0 biogenic HEAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1 ZINC000006931892 132320940 /nfs/dbraw/zinc/32/09/40/132320940.db2.gz UAMLFSJNRPJSGZ-UHFFFAOYSA-N 0 0 409.398 2.381 50 0 HEAARN COc1ccc(OC)c(CNC(=O)[C@H]2CCCN(c3ncnc4onc(C)c43)C2)c1 ZINC000007004855 132322073 /nfs/dbraw/zinc/32/20/73/132322073.db2.gz CDVMDHHSQHQEDO-AWEZNQCLSA-N 0 0 411.462 2.476 50 0 HEAARN O=C(CN1CCCc2ccccc21)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000007115095 132322567 /nfs/dbraw/zinc/32/25/67/132322567.db2.gz PDCONSFIHNZTIN-UHFFFAOYSA-N 0 0 413.543 2.113 50 0 HEAARN CN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000007493928 132324722 /nfs/dbraw/zinc/32/47/22/132324722.db2.gz GHUCQHTXNVRGED-UHFFFAOYSA-N 0 0 400.454 2.171 50 0 HEAARN O=C(C1=Cc2ccccc2OC1)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000008156040 132327959 /nfs/dbraw/zinc/32/79/59/132327959.db2.gz DULXAPZUKXMUBR-OAQYLSRUSA-N 0 0 406.438 2.115 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)CN2C[C@H](C(=O)OC)Oc3ccccc32)c1C ZINC000008191500 132328512 /nfs/dbraw/zinc/32/85/12/132328512.db2.gz DVGSKPBDYMRQPK-QGZVFWFLSA-N 0 0 400.431 2.432 50 0 HEAARN Cc1ccc(C)c(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)c[nH]3)CC2)c1 ZINC000008595199 132330941 /nfs/dbraw/zinc/33/09/41/132330941.db2.gz DNLIFJZXEOVHTJ-UHFFFAOYSA-N 0 0 416.547 2.378 50 0 HEAARN O=C([C@@H]1CN(Cc2nnnn2-c2ccccc2)c2ccccc2O1)N1CCCCC1 ZINC000008707018 132332444 /nfs/dbraw/zinc/33/24/44/132332444.db2.gz FQLSOCDVKRIUFG-FQEVSTJZSA-N 0 0 404.474 2.442 50 0 HEAARN COc1cc(NC(=O)[C@@H]2CCCN(c3ncnc4nc[nH]c43)C2)cc(OC)c1OC ZINC000009059536 132335259 /nfs/dbraw/zinc/33/52/59/132335259.db2.gz YWYYJMNHNIDISA-GFCCVEGCSA-N 0 0 412.450 2.234 50 0 HEAARN O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(N2CCOCC2)cc1 ZINC000009221417 132337289 /nfs/dbraw/zinc/33/72/89/132337289.db2.gz FDHFPOAQESYJJD-UHFFFAOYSA-N 0 0 400.479 2.107 50 0 HEAARN CC(=O)N1C[C@H](C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)Oc2ccccc21 ZINC000009337323 132338800 /nfs/dbraw/zinc/33/88/00/132338800.db2.gz BJEIIKLKZAKDCW-OAQYLSRUSA-N 0 0 413.518 2.442 50 0 HEAARN O=C(/C=C/c1ccc2c(c1)OCO2)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000009619086 132341845 /nfs/dbraw/zinc/34/18/45/132341845.db2.gz SJINNMNEXLWEIX-PVHVJQTOSA-N 0 0 422.437 2.082 50 0 HEAARN O=C(Cn1nnc(-c2ccccc2Br)n1)N1CC(=O)Nc2ccccc21 ZINC000009742004 132343212 /nfs/dbraw/zinc/34/32/12/132343212.db2.gz NZGIWCXGEYJRMQ-UHFFFAOYSA-N 0 0 413.235 2.088 50 0 HEAARN CS(=O)(=O)N1CCCc2cc(C(=O)COc3ccc(Cl)cc3C(N)=O)ccc21 ZINC000009797877 132343507 /nfs/dbraw/zinc/34/35/07/132343507.db2.gz BYVIKPWXBGBTBG-UHFFFAOYSA-N 0 0 422.890 2.413 50 0 HEAARN COc1ccc(CC2=NO[C@H](C(=O)N3CCN(c4cccc(OC)c4)C(=O)C3)C2)cc1 ZINC000011789168 132350730 /nfs/dbraw/zinc/35/07/30/132350730.db2.gz HQIMBLQOVFIMKP-NRFANRHFSA-N 0 0 423.469 2.267 50 0 HEAARN COc1ccccc1N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 ZINC000011907600 132352097 /nfs/dbraw/zinc/35/20/97/132352097.db2.gz UQSJFEFEYZUCDM-UHFFFAOYSA-N 0 0 415.515 2.333 50 0 HEAARN Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCc1ccccn1 ZINC000011907624 132352105 /nfs/dbraw/zinc/35/21/05/132352105.db2.gz BUHZJSBIKBWHJO-UHFFFAOYSA-N 0 0 409.533 2.107 50 0 HEAARN CSCCNC(=O)[C@@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1 ZINC000012037238 132353265 /nfs/dbraw/zinc/35/32/65/132353265.db2.gz ZVMXWYOOTHQTDK-CQSZACIVSA-N 0 0 422.576 2.037 50 0 HEAARN COc1cccc(N2C(=O)CN(C(=O)CN3C[C@@H](c4ccccc4)CC3=O)C[C@H]2C)c1 ZINC000012149635 132355268 /nfs/dbraw/zinc/35/52/68/132355268.db2.gz NMIIUKZHXGDFSQ-MJGOQNOKSA-N 0 0 421.497 2.275 50 0 HEAARN CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(OC)nc(C)n3)CC2)cc1 ZINC000012224386 132357138 /nfs/dbraw/zinc/35/71/38/132357138.db2.gz KSXMONADCRRJSY-UHFFFAOYSA-N 0 0 420.535 2.483 50 0 HEAARN Nc1c(C(=O)N2CCOCC2)sc2nc(N3CCOCC3)c3c(c12)CCCC3 ZINC000012343585 132358845 /nfs/dbraw/zinc/35/88/45/132358845.db2.gz GVHWHENAHFDKQZ-UHFFFAOYSA-N 0 0 402.520 2.066 50 0 HEAARN CC(=O)N1CCN(c2ncccc2CNCc2cc3c(cc2Cl)OCO3)CC1 ZINC000012385844 132359367 /nfs/dbraw/zinc/35/93/67/132359367.db2.gz RICAVBSJXKGUNR-UHFFFAOYSA-N 0 0 402.882 2.422 50 0 HEAARN Cc1ccc(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1F ZINC000012536900 132362145 /nfs/dbraw/zinc/36/21/45/132362145.db2.gz OKFNLQOSHIJCII-HXUWFJFHSA-N 0 0 413.449 2.199 50 0 HEAARN C[C@@H](OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000012897284 132368331 /nfs/dbraw/zinc/36/83/31/132368331.db2.gz NMXJNVYZPYBCQF-CQSZACIVSA-N 0 0 420.425 2.086 50 0 HEAARN CCOc1ccc(C(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)cc1OCC ZINC000013008803 132451975 /nfs/dbraw/zinc/45/19/75/132451975.db2.gz LTVWQRTYNXJDHO-UHFFFAOYSA-N 0 0 422.489 2.422 50 0 HEAARN CC(=O)N1CCCc2cc(S(=O)(=O)N(C)CC(=O)Nc3ccc(F)cc3)ccc21 ZINC000015328570 132461495 /nfs/dbraw/zinc/46/14/95/132461495.db2.gz QXDIANZNPFWMPP-UHFFFAOYSA-N 0 0 419.478 2.384 50 0 HEAARN COc1ccccc1N1CCN(C(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)CC1 ZINC000017333067 132465701 /nfs/dbraw/zinc/46/57/01/132465701.db2.gz WDPQEPFBADUGKI-FQEVSTJZSA-N 0 0 407.514 2.435 50 0 HEAARN COC(=O)c1ncn2c1C(=O)N(c1ccc(C)cc1)[C@@](C)(C(=O)NC1CCCC1)C2 ZINC000021872870 132473802 /nfs/dbraw/zinc/47/38/02/132473802.db2.gz UUSXFTHOWIFZEU-JOCHJYFZSA-N 0 0 410.474 2.456 50 0 HEAARN Cc1nc(C)c(C(=O)N2CCN(c3ccc4nnc(-c5ccco5)n4n3)CC2)s1 ZINC000023135452 132478083 /nfs/dbraw/zinc/47/80/83/132478083.db2.gz HLVOQPHDCKSJNP-UHFFFAOYSA-N 0 0 409.475 2.420 50 0 HEAARN CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)Oc2ccccc21 ZINC000026112626 132488352 /nfs/dbraw/zinc/48/83/52/132488352.db2.gz XJDQUFLEIICWIM-SFHVURJKSA-N 0 0 404.444 2.014 50 0 HEAARN Cc1cc(N2CCN(C(=O)CCn3c4ccccc4n(C)c3=O)CC2)nc(C(C)C)n1 ZINC000027017346 132490521 /nfs/dbraw/zinc/49/05/21/132490521.db2.gz XLXWJLZMNIDEKR-UHFFFAOYSA-N 0 0 422.533 2.301 50 0 HEAARN CCc1nc2c(C)nn(C)c2c(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)n1 ZINC000028557597 132493299 /nfs/dbraw/zinc/49/32/99/132493299.db2.gz JGHOCENKQGXRQN-UHFFFAOYSA-N 0 0 424.505 2.214 50 0 HEAARN O=C(CN1C(=O)CSc2ccc(C(=O)N3CCCC3)cc21)NCc1cccnc1 ZINC000035402440 132801782 /nfs/dbraw/zinc/80/17/82/132801782.db2.gz SEBUJSDFJJKPPF-UHFFFAOYSA-N 0 0 410.499 2.073 50 0 HEAARN CC(C)(C)CC(=O)N1CCc2c(sc3ncn(CCN4CCOCC4)c(=O)c32)C1 ZINC000040382376 518617089 /nfs/dbraw/zinc/61/70/89/518617089.db2.gz JPOAAHTVHKFUFN-UHFFFAOYSA-N 0 0 418.563 2.111 50 0 HEAARN CC(C)(C)NC(=O)N1CCC(CNC(=O)CCS(=O)(=O)c2ccccc2)CC1 ZINC000043978868 518739089 /nfs/dbraw/zinc/73/90/89/518739089.db2.gz MFROQYKNSYISOK-UHFFFAOYSA-N 0 0 409.552 2.187 50 0 HEAARN CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc32)CC1 ZINC000012389027 518810062 /nfs/dbraw/zinc/81/00/62/518810062.db2.gz COBGSZVEXQBJRQ-UHFFFAOYSA-N 0 0 402.860 2.118 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)[C@@H](C)NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1 ZINC000041098135 519724144 /nfs/dbraw/zinc/72/41/44/519724144.db2.gz IQNUERZJZIBGNV-ZBFHGGJFSA-N 0 0 408.458 2.141 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1 ZINC000032088164 519724550 /nfs/dbraw/zinc/72/45/50/519724550.db2.gz IQNUERZJZIBGNV-GOEBONIOSA-N 0 0 408.458 2.141 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)[C@H](C)NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1 ZINC000032088160 519724855 /nfs/dbraw/zinc/72/48/55/519724855.db2.gz IQNUERZJZIBGNV-HOCLYGCPSA-N 0 0 408.458 2.141 50 0 HEAARN CCCCC(=O)Nc1ccc2c(c1)nc(CN1CCN(S(C)(=O)=O)CC1)n2CC ZINC000020582129 519915047 /nfs/dbraw/zinc/91/50/47/519915047.db2.gz QHDUBQMDXILGBZ-UHFFFAOYSA-N 0 0 421.567 2.262 50 0 HEAARN CCN(C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000032904930 520088907 /nfs/dbraw/zinc/08/89/07/520088907.db2.gz SNLWCTSBGUHPMT-QGZVFWFLSA-N 0 0 422.528 2.137 50 0 HEAARN CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000000982656 520801994 /nfs/dbraw/zinc/80/19/94/520801994.db2.gz IUQIIISGWLAEDD-UHFFFAOYSA-N 0 0 404.488 2.139 50 0 HEAARN CCN(CC)c1nc2ncn(CC(=O)Nc3ccc(C(=O)OC)cc3)c(=O)c2s1 ZINC000045970278 520931679 /nfs/dbraw/zinc/93/16/79/520931679.db2.gz INTQHGBPQKAZRQ-UHFFFAOYSA-N 0 0 415.475 2.125 50 0 HEAARN CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3cc(Cl)ccc3OC)n2)CC1 ZINC000019899262 520954696 /nfs/dbraw/zinc/95/46/96/520954696.db2.gz ZSNQWYCWEKCBIS-UHFFFAOYSA-N 0 0 421.889 2.134 50 0 HEAARN CCOc1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(OC)cc3)c2=O)cc1 ZINC000020328944 521075430 /nfs/dbraw/zinc/07/54/30/521075430.db2.gz HOGLJYPRGIVTDW-UHFFFAOYSA-N 0 0 420.429 2.023 50 0 HEAARN CCCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)ccc12 ZINC000040267574 521259932 /nfs/dbraw/zinc/25/99/32/521259932.db2.gz NZOOCXJNQGBJMM-INIZCTEOSA-N 0 0 421.515 2.468 50 0 HEAARN CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCCN3CCOCC3)ccc12 ZINC000020547680 521260107 /nfs/dbraw/zinc/26/01/07/521260107.db2.gz XMWBALHVWBYHIZ-INIZCTEOSA-N 0 0 402.491 2.351 50 0 HEAARN CCOC(=O)c1ccccc1NC(=O)COC(=O)CCc1nc(-c2ccccn2)no1 ZINC000032912295 521551602 /nfs/dbraw/zinc/55/16/02/521551602.db2.gz CAIRJXWYCOKOEN-UHFFFAOYSA-N 0 0 424.413 2.423 50 0 HEAARN CC[C@@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O ZINC000035537279 522164536 /nfs/dbraw/zinc/16/45/36/522164536.db2.gz WXUOCQIVCQJRKT-GFCCVEGCSA-N 0 0 411.300 2.040 50 0 HEAARN COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3sccc3C)CC2)c1 ZINC000032788964 522382215 /nfs/dbraw/zinc/38/22/15/522382215.db2.gz PRMLXZQGGDHPNW-UHFFFAOYSA-N 0 0 414.530 2.051 50 0 HEAARN COC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1 ZINC000044900590 522420647 /nfs/dbraw/zinc/42/06/47/522420647.db2.gz LTRGEMKXIMEYAZ-UHFFFAOYSA-N 0 0 401.897 2.094 50 0 HEAARN COC(=O)c1sc2nc(C)n(C[C@@H](O)COc3ccc(OC)cc3)c(=O)c2c1C ZINC000032809019 522431960 /nfs/dbraw/zinc/43/19/60/522431960.db2.gz UZKYEVHVIMSFMD-CYBMUJFWSA-N 0 0 418.471 2.310 50 0 HEAARN COC[C@@H]1CN(C(=O)c2cnc3c(Cl)cc(Br)cc3c2O)CCO1 ZINC000390832758 522502138 /nfs/dbraw/zinc/50/21/38/522502138.db2.gz BBGLSNGBINGXJM-JTQLQIEISA-N 0 0 415.671 2.431 50 0 HEAARN COc1cc(NC(=O)C(=O)NC2CCCCC2)ccc1N1CCCCS1(=O)=O ZINC000040287363 522641310 /nfs/dbraw/zinc/64/13/10/522641310.db2.gz ZYPQQLAMQUTUDB-UHFFFAOYSA-N 0 0 409.508 2.013 50 0 HEAARN COc1cc2ncn(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OC ZINC000032102837 523070293 /nfs/dbraw/zinc/07/02/93/523070293.db2.gz QAQIHSKYPAGNIV-UHFFFAOYSA-N 0 0 422.485 2.153 50 0 HEAARN CN(Cc1ccccc1N1CCOCC1)C(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1 ZINC000042721025 523376715 /nfs/dbraw/zinc/37/67/15/523376715.db2.gz SMQXKUHLCVYLTG-FQEVSTJZSA-N 0 0 414.550 2.409 50 0 HEAARN CN1C(=O)c2ccc(C(=O)N3CCC[C@H](c4nnc5n4CCCCC5)C3)cc2C1=O ZINC000032760611 523732904 /nfs/dbraw/zinc/73/29/04/523732904.db2.gz RLGVUUXIQOUIQJ-HNNXBMFYSA-N 0 0 407.474 2.250 50 0 HEAARN CN(C(=O)CN1CCc2sccc2[C@H]1c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000239667664 523822732 /nfs/dbraw/zinc/82/27/32/523822732.db2.gz BRCLRZPQZYHMPM-OXJNMPFZSA-N 0 0 404.557 2.341 50 0 HEAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccn1 ZINC000032124080 523909979 /nfs/dbraw/zinc/90/99/79/523909979.db2.gz SBNUYFPHGYZBSJ-AZUAARDMSA-N 0 0 405.458 2.246 50 0 biogenic HEAARN CN(C)C(=O)[C@H]1CN(C(=O)CCCn2c3ccccc3oc2=O)c2ccccc2O1 ZINC000032810596 524017550 /nfs/dbraw/zinc/01/75/50/524017550.db2.gz BOOUZZOKBIVOKF-LJQANCHMSA-N 0 0 409.442 2.257 50 0 HEAARN C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1ccccc1)S(C)(=O)=O ZINC000000916686 524124925 /nfs/dbraw/zinc/12/49/25/524124925.db2.gz UDRPVJAXTJBPGF-INIZCTEOSA-N 0 0 405.495 2.329 50 0 HEAARN Cc1cccc(C(=O)NCCC(=O)Nc2ccccc2-n2ncc3c2nc[nH]c3=O)c1 ZINC000032832929 524193669 /nfs/dbraw/zinc/19/36/69/524193669.db2.gz IHWDLIISKDPBCF-UHFFFAOYSA-N 0 0 416.441 2.176 50 0 HEAARN Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3cccc(Br)c3)n2)n1 ZINC000040285477 524476378 /nfs/dbraw/zinc/47/63/78/524476378.db2.gz ULHVRNKKYBIBFI-UHFFFAOYSA-N 0 0 402.252 2.447 50 0 HEAARN COc1ccccc1NC(=O)c1ccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000032106763 524628029 /nfs/dbraw/zinc/62/80/29/524628029.db2.gz SCQKCWOTJOEWJZ-HNNXBMFYSA-N 0 0 403.460 2.256 50 0 HEAARN COc1ccccc1OCC(=O)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C ZINC000032859823 524657724 /nfs/dbraw/zinc/65/77/24/524657724.db2.gz RDPBJSRIEMXGDI-OAHLLOKOSA-N 0 0 411.458 2.296 50 0 HEAARN CC(=O)N1CCOc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c(Cl)cc21 ZINC000009439901 534801670 /nfs/dbraw/zinc/80/16/70/534801670.db2.gz LLMZCNNQNMMEFY-UHFFFAOYSA-N 0 0 424.862 2.293 50 0 HEAARN Cc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)cc1C ZINC000000889704 524891513 /nfs/dbraw/zinc/89/15/13/524891513.db2.gz JNPGMPRPEVMBFY-UHFFFAOYSA-N 0 0 401.532 2.418 50 0 HEAARN CC(=O)c1cc(CN2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)cs1 ZINC000012432172 534818495 /nfs/dbraw/zinc/81/84/95/534818495.db2.gz GTDQJFDCEDKZTE-RTBURBONSA-N 0 0 400.548 2.103 50 0 HEAARN C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O)C1CC1 ZINC000032777627 524977821 /nfs/dbraw/zinc/97/78/21/524977821.db2.gz IESOBCAMYXPXGJ-AWEZNQCLSA-N 0 0 416.547 2.449 50 0 HEAARN Cc1ccc(N2C[C@@H](C(=O)NCc3cccc(NS(C)(=O)=O)c3)CC2=O)cc1F ZINC000032903197 524980221 /nfs/dbraw/zinc/98/02/21/524980221.db2.gz RECYESBJRTWUMN-HNNXBMFYSA-N 0 0 419.478 2.175 50 0 HEAARN COc1ccc(S(=O)(=O)NC[C@H](OC)c2ccc(Cl)s2)cc1C(N)=O ZINC000225707635 525064562 /nfs/dbraw/zinc/06/45/62/525064562.db2.gz BGOBWELATGPYEX-LBPRGKRZSA-N 0 0 404.897 2.175 50 0 HEAARN C[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCC[C@H]1c1nnc2n1CCCCC2 ZINC000032970553 525120809 /nfs/dbraw/zinc/12/08/09/525120809.db2.gz MNYYPXAMMSFIFW-AEFFLSMTSA-N 0 0 411.506 2.252 50 0 HEAARN C[C@@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)c1ccccc1 ZINC000032946761 525124833 /nfs/dbraw/zinc/12/48/33/525124833.db2.gz JLHNFLNCDLBYMY-GFCCVEGCSA-N 0 0 404.517 2.190 50 0 HEAARN Cc1cc(NC(=O)Cn2c3ccccc3c(=O)n(CCc3ccccc3)c2=O)no1 ZINC000044839470 525165494 /nfs/dbraw/zinc/16/54/94/525165494.db2.gz VDSZOYXIHFKBDD-UHFFFAOYSA-N 0 0 404.426 2.341 50 0 HEAARN Cc1cc(NC(=O)[C@@H](C)SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)no1 ZINC000027409612 525209153 /nfs/dbraw/zinc/20/91/53/525209153.db2.gz ZJSVRKJQWALJPL-CYBMUJFWSA-N 0 0 405.476 2.473 50 0 HEAARN COc1ccc([C@@H]2CCCN2C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1OC ZINC000032895132 525245070 /nfs/dbraw/zinc/24/50/70/525245070.db2.gz CKLNUUMHEXNOFR-KRWDZBQOSA-N 0 0 409.442 2.483 50 0 HEAARN C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000032804314 525370506 /nfs/dbraw/zinc/37/05/06/525370506.db2.gz PYRSYCZGOQEPNB-KDOFPFPSSA-N 0 0 413.499 2.370 50 0 HEAARN Cc1ccc(O[C@H](C)C(=O)NCCCN(Cc2cccnc2)S(C)(=O)=O)cc1 ZINC000032927980 525465436 /nfs/dbraw/zinc/46/54/36/525465436.db2.gz PYOXXJOJYBDOKX-QGZVFWFLSA-N 0 0 405.520 2.125 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1 ZINC000027409739 525493945 /nfs/dbraw/zinc/49/39/45/525493945.db2.gz OMEQWMSXUGDIFB-UHFFFAOYSA-N 0 0 404.488 2.045 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3OC(=O)c4ccccc43)CC2)s1 ZINC000032788548 525539720 /nfs/dbraw/zinc/53/97/20/525539720.db2.gz KMBDSPWKVJFAOE-INIZCTEOSA-N 0 0 420.512 2.191 50 0 HEAARN Cc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N2CCOCC2)cc1 ZINC000019819936 525763609 /nfs/dbraw/zinc/76/36/09/525763609.db2.gz YQIYFCATSZYTLB-LJQANCHMSA-N 0 0 418.515 2.118 50 0 HEAARN COc1cccc(CN2CCN(Cc3cccc(OCCO)c3)C[C@@H]2CCO)c1 ZINC000020600429 525946533 /nfs/dbraw/zinc/94/65/33/525946533.db2.gz CBGCVDFOWMJGGN-NRFANRHFSA-N 0 0 400.519 2.135 50 0 HEAARN C[C@@H](Sc1ncc(-c2ccc(Cl)cc2)o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000032883824 526004002 /nfs/dbraw/zinc/00/40/02/526004002.db2.gz RMTXRRFPYMVMRZ-SECBINFHSA-N 0 0 420.878 2.338 50 0 HEAARN COc1cccc(CNC(=O)c2nc(Cn3nc(-c4ccccc4)ccc3=O)no2)c1 ZINC000040455187 526008696 /nfs/dbraw/zinc/00/86/96/526008696.db2.gz LGWHFEIKBUQHGM-UHFFFAOYSA-N 0 0 417.425 2.280 50 0 HEAARN C[C@H](Sc1nnc(CCC(N)=O)n1Cc1ccco1)C(=O)N(C)c1ccccc1 ZINC000024753662 526013138 /nfs/dbraw/zinc/01/31/38/526013138.db2.gz XJTCRHQUYMIXBD-AWEZNQCLSA-N 0 0 413.503 2.481 50 0 HEAARN Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)N(CCCN2CCOCC2)C3=O)s1 ZINC000032727504 526088347 /nfs/dbraw/zinc/08/83/47/526088347.db2.gz BXGUTKJKXUTPJC-UHFFFAOYSA-N 0 0 414.487 2.022 50 0 HEAARN COc1cccc(Cn2nnc3c2ncn(CC(=O)Nc2c(C)cccc2C)c3=O)c1 ZINC000040478137 526111866 /nfs/dbraw/zinc/11/18/66/526111866.db2.gz XSJFFIHWTJOSKK-UHFFFAOYSA-N 0 0 418.457 2.300 50 0 HEAARN Cc1ccc2c(c1)[C@]1(CC(=O)Nc3c1cnn3-c1ccccc1)C(=O)N2CC(N)=O ZINC000032095685 526213939 /nfs/dbraw/zinc/21/39/39/526213939.db2.gz PRASLAYMJWZGLK-QFIPXVFZSA-N 0 0 401.426 2.290 50 0 HEAARN O=C(CSc1nc[nH]n1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000032680281 527073372 /nfs/dbraw/zinc/07/33/72/527073372.db2.gz XOSCTRGJNJOTAF-UHFFFAOYSA-N 0 0 406.821 2.313 50 0 HEAARN Cn1c(SCC(=O)NC2CCCCCCC2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000032777805 527081123 /nfs/dbraw/zinc/08/11/23/527081123.db2.gz JLCKZEBHAOYJAT-CYBMUJFWSA-N 0 0 400.570 2.038 50 0 HEAARN Cn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)NCc1ccc(Cl)cc1 ZINC000032946674 527104733 /nfs/dbraw/zinc/10/47/33/527104733.db2.gz QLYGVHPAEUYHEN-UHFFFAOYSA-N 0 0 424.935 2.283 50 0 HEAARN O=C(C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl)NC1Cc2ccccc2C1 ZINC000067641590 527151216 /nfs/dbraw/zinc/15/12/16/527151216.db2.gz PXDODNXFECSRBO-FQEVSTJZSA-N 0 0 415.896 2.453 50 0 HEAARN Cn1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4)oc3=S)CC2)c1 ZINC000032935397 527370801 /nfs/dbraw/zinc/37/08/01/527370801.db2.gz CISHEBYJTPKQNR-UHFFFAOYSA-N 0 0 419.532 2.175 50 0 HEAARN Cc1nccn1Cc1cccc(CNC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 ZINC000032809842 527449326 /nfs/dbraw/zinc/44/93/26/527449326.db2.gz HQMFASOKDIBMTQ-PMACEKPBSA-N 0 0 406.486 2.197 50 0 HEAARN O=c1c(Cl)c(NC[C@@H]([C@H]2CCOC2)N2CCOCC2)cnn1Cc1ccccc1 ZINC000032908999 527451704 /nfs/dbraw/zinc/45/17/04/527451704.db2.gz IHXOQCYUOWACFG-HKUYNNGSSA-N 0 0 418.925 2.094 50 0 HEAARN O=C(/C=C/c1ccccc1)NCC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 ZINC000032901504 527632088 /nfs/dbraw/zinc/63/20/88/527632088.db2.gz FLIFNSTXNYKMRJ-VAWYXSNFSA-N 0 0 420.513 2.035 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(CC(=O)N2CCCc3c4cc(O)ccc4oc(=O)c32)C1 ZINC000004143866 535521696 /nfs/dbraw/zinc/52/16/96/535521696.db2.gz CJUOREDCAQBHPO-CQSZACIVSA-N 0 0 414.458 2.053 50 0 HEAARN CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(N2CCOCC2)nc1 ZINC000010718694 535972180 /nfs/dbraw/zinc/97/21/80/535972180.db2.gz ZPCBLMLZUZUDBZ-UWJYYQICSA-N 0 0 410.518 2.379 50 0 HEAARN CCc1ccc(N2CN=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n3C2)cc1 ZINC000002220851 536185114 /nfs/dbraw/zinc/18/51/14/536185114.db2.gz IOTONTCQJYDECE-NDENLUEZSA-N 0 0 409.511 2.373 50 0 HEAARN CN1C(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)C12CCCCC2 ZINC000005619195 536321468 /nfs/dbraw/zinc/32/14/68/536321468.db2.gz DPYSQDBRZSPXFH-UHFFFAOYSA-N 0 0 400.479 2.059 50 0 HEAARN COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2CC(=O)NC2CC2)cc1 ZINC000008190459 536776972 /nfs/dbraw/zinc/77/69/72/536776972.db2.gz HHKQLNMNWJTWPZ-LJQANCHMSA-N 0 0 408.458 2.130 50 0 HEAARN COc1ccccc1N1CCN(C(=O)COc2cc(=O)n(C)c3ccccc23)CC1 ZINC000004925221 537064672 /nfs/dbraw/zinc/06/46/72/537064672.db2.gz KODHFOZXWXGLBX-UHFFFAOYSA-N 0 0 407.470 2.275 50 0 HEAARN COc1cccc(-n2nnc3c2ncnc3N2CCN(C(=O)C3CCCC3)CC2)c1 ZINC000010256424 537072538 /nfs/dbraw/zinc/07/25/38/537072538.db2.gz VNBZWXGSNLPIAC-UHFFFAOYSA-N 0 0 407.478 2.058 50 0 HEAARN COc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1OC ZINC000009036400 557016302 /nfs/dbraw/zinc/01/63/02/557016302.db2.gz IIJRQXXUSIJQCM-ZDUSSCGKSA-N 0 0 408.451 2.174 50 0 HEAARN O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12 ZINC000000598422 557018687 /nfs/dbraw/zinc/01/86/87/557018687.db2.gz QCVNMNYRNIMDKV-QGZVFWFLSA-N 0 0 420.194 2.154 50 0 investigational HEAARN O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000009223370 557019105 /nfs/dbraw/zinc/01/91/05/557019105.db2.gz HFVJCLUGPYRPCI-GQCTYLIASA-N 0 0 420.512 2.066 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccccc1OC ZINC000000665440 557045213 /nfs/dbraw/zinc/04/52/13/557045213.db2.gz FRYYMGHONLMIPU-GTVARFKMSA-N 0 0 424.478 2.400 50 0 HEAARN COc1ccc(N(CC(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000000812346 557088164 /nfs/dbraw/zinc/08/81/64/557088164.db2.gz YEOPESHKUATZDB-SFHVURJKSA-N 0 0 422.478 2.325 50 0 HEAARN COC(=O)CN1C(=S)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 ZINC000000868492 557106568 /nfs/dbraw/zinc/10/65/68/557106568.db2.gz XLPNCZDUVWDMAN-MRXNPFEDSA-N 0 0 415.446 2.330 50 0 HEAARN COc1ccc(N(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1 ZINC000000875734 557107867 /nfs/dbraw/zinc/10/78/67/557107867.db2.gz QZQSDPLMWNIQOZ-GOSISDBHSA-N 0 0 404.488 2.186 50 0 HEAARN COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cccc(OC)c3OC)CC2)c1 ZINC000000893051 557112677 /nfs/dbraw/zinc/11/26/77/557112677.db2.gz VGCVAJDZUWWBLJ-UHFFFAOYSA-N 0 0 414.458 2.319 50 0 HEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccccc1 ZINC000001013629 557142553 /nfs/dbraw/zinc/14/25/53/557142553.db2.gz OYYPQXSHXJNTLE-LVSKKATPSA-N 0 0 420.490 2.417 50 0 HEAARN COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1 ZINC000001049138 557158551 /nfs/dbraw/zinc/15/85/51/557158551.db2.gz TWKOQOLSYHDOQN-GOSISDBHSA-N 0 0 404.488 2.334 50 0 HEAARN COc1cc(OC)c(C2=NO[C@H](C(=O)N3CCC4(CC3)OCCO4)C2)cc1Cl ZINC000001059581 557163126 /nfs/dbraw/zinc/16/31/26/557163126.db2.gz LHBRRFVVNQXWTE-KRWDZBQOSA-N 0 0 410.854 2.216 50 0 HEAARN CCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OCC)[C@@H]1c1ccccc1F ZINC000001076523 557173424 /nfs/dbraw/zinc/17/34/24/557173424.db2.gz LZMQYYKZWVKPPQ-GWCFXTLKSA-N 0 0 420.462 2.395 50 0 HEAARN COc1cc(OC)c([C@H]2NC(=S)NC(C)=C2C(=O)N(C)C)cc1Br ZINC000001161736 557218798 /nfs/dbraw/zinc/21/87/98/557218798.db2.gz GSVUQYOXIHJHFE-CQSZACIVSA-N 0 0 414.325 2.347 50 0 HEAARN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000001201056 557239459 /nfs/dbraw/zinc/23/94/59/557239459.db2.gz UHIGBSNUNADUBC-MTGKDYNDSA-N 0 0 420.490 2.417 50 0 HEAARN OCCSc1c(F)c(SCCO)c(SCCO)c(F)c1SCCO ZINC000002026146 557299401 /nfs/dbraw/zinc/29/94/01/557299401.db2.gz BJTZSZRVKRWKDR-UHFFFAOYSA-N 0 0 418.574 2.302 50 0 HEAARN CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccco1 ZINC000002452694 557349773 /nfs/dbraw/zinc/34/97/73/557349773.db2.gz PRWHLSPOBXXMHY-UHFFFAOYSA-N 0 0 418.450 2.497 50 0 HEAARN COCCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2cccc(F)c2)c1=O ZINC000034692965 557373561 /nfs/dbraw/zinc/37/35/61/557373561.db2.gz GZJINYZVMPKXCW-UHFFFAOYSA-N 0 0 412.396 2.322 50 0 HEAARN COCCn1c(=O)c2c(ncn2Cc2ccc(C)cc2)n(-c2ccccc2OC)c1=O ZINC000034692994 557373903 /nfs/dbraw/zinc/37/39/03/557373903.db2.gz WEJHJGQFBHKQDI-UHFFFAOYSA-N 0 0 420.469 2.361 50 0 HEAARN O=C(Nc1nncs1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1 ZINC000002850365 557404097 /nfs/dbraw/zinc/40/40/97/557404097.db2.gz FSGFTWSSDKHVSB-UHFFFAOYSA-N 0 0 417.310 2.337 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(C(=O)N3CCCC3)cc2)cc1 ZINC000002854065 557406214 /nfs/dbraw/zinc/40/62/14/557406214.db2.gz YWSVUJDXHMXEFO-UHFFFAOYSA-N 0 0 404.517 2.379 50 0 HEAARN Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCc1ccc2c(c1)OCO2 ZINC000002873740 557415949 /nfs/dbraw/zinc/41/59/49/557415949.db2.gz MPMDDVOZAKWSGK-UHFFFAOYSA-N 0 0 420.487 2.106 50 0 HEAARN CCOc1ccccc1N(CC(=O)NCCc1ccc(OC)cc1)S(C)(=O)=O ZINC000002987093 557437101 /nfs/dbraw/zinc/43/71/01/557437101.db2.gz UMOARNOEUCVOJP-UHFFFAOYSA-N 0 0 406.504 2.219 50 0 HEAARN CCOc1ccc(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)cc1 ZINC000002988749 557437307 /nfs/dbraw/zinc/43/73/07/557437307.db2.gz WTCBYKSQJFVQAF-UHFFFAOYSA-N 0 0 412.533 2.494 50 0 HEAARN O=S(=O)(c1cccc(-c2n[nH]c(=S)n2Cc2ccco2)c1)N1CCOCC1 ZINC000003327462 557474338 /nfs/dbraw/zinc/47/43/38/557474338.db2.gz PZPNBQYVQVKWDN-UHFFFAOYSA-N 0 0 406.489 2.270 50 0 HEAARN CCOc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000034857712 557477788 /nfs/dbraw/zinc/47/77/88/557477788.db2.gz KVMNGJXVUXEKKJ-UHFFFAOYSA-N 0 0 417.531 2.339 50 0 HEAARN COc1ccc(CN2C[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1 ZINC000034916645 557482632 /nfs/dbraw/zinc/48/26/32/557482632.db2.gz RLSAKGHIIJOATE-SFHVURJKSA-N 0 0 412.486 2.420 50 0 HEAARN O=C(COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)N[C@H]1CCS(=O)(=O)C1 ZINC000004045535 557507518 /nfs/dbraw/zinc/50/75/18/557507518.db2.gz OQZZFQSQHKZUOY-HNNXBMFYSA-N 0 0 413.451 2.142 50 0 biogenic HEAARN COc1cccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 ZINC000004472835 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O=C(CN1C(=O)c2ccccc2S1(=O)=O)N(Cc1ccccc1)c1ccccn1 ZINC000004330246 558261329 /nfs/dbraw/zinc/26/13/29/558261329.db2.gz OIRUBACFDQIYFO-UHFFFAOYSA-N 0 0 407.451 2.460 50 0 HEAARN CCN(C[C@H]1CCCO1)C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1 ZINC000019742516 558262949 /nfs/dbraw/zinc/26/29/49/558262949.db2.gz BYZDWHXPGBQPQX-QGZVFWFLSA-N 0 0 410.536 2.131 50 0 HEAARN O=C(c1csnn1)N1CC(=O)N(Cc2ccccc2)C[C@H](OCc2ccccn2)C1 ZINC000019744449 558264998 /nfs/dbraw/zinc/26/49/98/558264998.db2.gz ZMKQWEAYUAURCQ-SFHVURJKSA-N 0 0 423.498 2.003 50 0 HEAARN COc1cc(CN2CCN(Cc3cnc(SC)nc3)C[C@@H]2CCO)cc(OC)c1 ZINC000019744736 558265196 /nfs/dbraw/zinc/26/51/96/558265196.db2.gz GOPCLCOFNWQLRU-SFHVURJKSA-N 0 0 418.563 2.285 50 0 HEAARN COCCOC1CCN(C(=O)[C@@H]2CCC(=O)N(CCc3cccc(F)c3)C2)CC1 ZINC000011720203 558272038 /nfs/dbraw/zinc/27/20/38/558272038.db2.gz JHKRDTQPASQING-GOSISDBHSA-N 0 0 406.498 2.261 50 0 HEAARN CCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N(C)CCc1ccccc1 ZINC000011753536 558272292 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CCOC(=O)CNC(=O)N1CCC[C@@H](CCC(=O)NCc2cccc(OC)c2)C1 ZINC000011934443 558298563 /nfs/dbraw/zinc/29/85/63/558298563.db2.gz UCGHYRAYPKSMGP-INIZCTEOSA-N 0 0 405.495 2.076 50 0 HEAARN O=C(Nc1ccnn1C1CCN(C(=O)[C@H]2CCCO2)CC1)c1ccc2c(c1)OCO2 ZINC000011950835 558302819 /nfs/dbraw/zinc/30/28/19/558302819.db2.gz WOHZKOMHSUPETQ-QGZVFWFLSA-N 0 0 412.446 2.207 50 0 HEAARN COc1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc1OC ZINC000019908502 558305921 /nfs/dbraw/zinc/30/59/21/558305921.db2.gz NAPDONPHOGVXPJ-UHFFFAOYSA-N 0 0 413.474 2.018 50 0 HEAARN CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000019913724 558307225 /nfs/dbraw/zinc/30/72/25/558307225.db2.gz IHCOOXQLNDPKFK-UHFFFAOYSA-N 0 0 421.950 2.450 50 0 HEAARN Cn1c(=O)oc2cc(S(=O)(=O)NCCc3csc(-c4ccncc4)n3)ccc21 ZINC000019942571 558314239 /nfs/dbraw/zinc/31/42/39/558314239.db2.gz ZZJIIPPVVSWCLP-UHFFFAOYSA-N 0 0 416.484 2.171 50 0 HEAARN CCCCn1c(CN2CCN(CCO)CC2)cnc1S(=O)(=O)CCCC(C)C ZINC000019952905 558314988 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Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccccc3C)n2)c(C)c1Cl ZINC000020418406 558361418 /nfs/dbraw/zinc/36/14/18/558361418.db2.gz HSKWAWUBJCEOFS-UHFFFAOYSA-N 0 0 416.869 2.053 50 0 HEAARN O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccncc2)N1CCCN1CCOCC1 ZINC000020437250 558363155 /nfs/dbraw/zinc/36/31/55/558363155.db2.gz RATILZWWCFWZCC-FQEVSTJZSA-N 0 0 405.454 2.456 50 0 HEAARN Cn1ccnc1[C@H](O)C1CCN(C(=O)c2cn(CCCc3ccccc3)nn2)CC1 ZINC000012300759 558370627 /nfs/dbraw/zinc/37/06/27/558370627.db2.gz ZLBUMMIQHYWTQN-HXUWFJFHSA-N 0 0 408.506 2.230 50 0 HEAARN CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCn2cnnn2)CC1 ZINC000012315826 558379167 /nfs/dbraw/zinc/37/91/67/558379167.db2.gz IWSMTZJLTPQSQW-UHFFFAOYSA-N 0 0 405.886 2.131 50 0 HEAARN Cn1cc(CN2CCN(C(=O)c3ccco3)CC2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000020514192 558382648 /nfs/dbraw/zinc/38/26/48/558382648.db2.gz WEKIIHFGEJTYDE-UHFFFAOYSA-N 0 0 408.458 2.409 50 0 HEAARN COc1ccc(-n2c(N)c(NC(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2=O)cc1 ZINC000012371049 558389319 /nfs/dbraw/zinc/38/93/19/558389319.db2.gz RRIMBVQOBXHVDN-UHFFFAOYSA-N 0 0 401.810 2.414 50 0 biogenic,in-vitro HEAARN CC1CCN(Cc2nnnn2CCCC(=O)NC[C@@H]2OCCc3ccccc32)CC1 ZINC000012373673 558390862 /nfs/dbraw/zinc/39/08/62/558390862.db2.gz GNXNBEPNFFXOFC-FQEVSTJZSA-N 0 0 412.538 2.115 50 0 HEAARN Cc1c(C)n(-c2ccc(Br)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 ZINC000012373972 558391076 /nfs/dbraw/zinc/39/10/76/558391076.db2.gz XLDSQQFNIPVRRH-UHFFFAOYSA-N 0 0 402.252 2.055 50 0 HEAARN O=C(COc1ccc(Cl)cc1)NCCNC(=O)c1nc(-c2cccs2)no1 ZINC000012375001 558391587 /nfs/dbraw/zinc/39/15/87/558391587.db2.gz MAXOPCCRKXWHJJ-UHFFFAOYSA-N 0 0 406.851 2.377 50 0 HEAARN O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)NCCN1CCOCC1 ZINC000020625178 558394718 /nfs/dbraw/zinc/39/47/18/558394718.db2.gz NRBFOZMBFPOLPU-UHFFFAOYSA-N 0 0 402.491 2.182 50 0 HEAARN COc1ccc(C[C@H](C)NS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)cc1OC ZINC000012401821 558397565 /nfs/dbraw/zinc/39/75/65/558397565.db2.gz XIAUGXJXNGAILM-LBPRGKRZSA-N 0 0 406.460 2.058 50 0 HEAARN COc1c2c(cc(C[C@H]3CC(CN4C(=O)c5ccccc5C4=O)=NO3)c1OC)OCO2 ZINC000012418033 558402777 /nfs/dbraw/zinc/40/27/77/558402777.db2.gz BIDFMHDDKJKKRU-AWEZNQCLSA-N 0 0 424.409 2.416 50 0 HEAARN COc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2cccc(O)c2)cc1 ZINC000012427930 558403681 /nfs/dbraw/zinc/40/36/81/558403681.db2.gz XNPOJHPXQHUFLH-UHFFFAOYSA-N 0 0 417.425 2.057 50 0 HEAARN O=C(c1ccncc1)N1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)CC1 ZINC000020723318 558403880 /nfs/dbraw/zinc/40/38/80/558403880.db2.gz RLBBFDNCJLEULJ-MRXNPFEDSA-N 0 0 412.877 2.073 50 0 HEAARN O=C(c1cccnc1)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1 ZINC000020734893 558407448 /nfs/dbraw/zinc/40/74/48/558407448.db2.gz ZIBNCQJRWYUAPK-MRXNPFEDSA-N 0 0 412.877 2.073 50 0 HEAARN COCCn1c(CN(C)Cc2nc3ccccc3[nH]2)cnc1S(=O)(=O)CC1CC1 ZINC000012434040 558407848 /nfs/dbraw/zinc/40/78/48/558407848.db2.gz RAJAFLXJLRSIHY-UHFFFAOYSA-N 0 0 417.535 2.222 50 0 HEAARN Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)c2cn(C/C=C/c3ccccc3)nn2)C1 ZINC000012434186 558408120 /nfs/dbraw/zinc/40/81/20/558408120.db2.gz OSTIHHYBKPTQAR-YXOJNZSOSA-N 0 0 404.474 2.460 50 0 HEAARN O=C(NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1)c1ccc2ccccc2n1 ZINC000020745510 558410273 /nfs/dbraw/zinc/41/02/73/558410273.db2.gz NUEPNBHGOWDQIO-UHFFFAOYSA-N 0 0 401.426 2.021 50 0 HEAARN COc1ccc2c(ccn2CC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c1 ZINC000020746035 558410929 /nfs/dbraw/zinc/41/09/29/558410929.db2.gz XXAUAEZIJYJVNZ-UHFFFAOYSA-N 0 0 412.534 2.197 50 0 HEAARN Cc1nn(C)cc1CN(C)Cc1cnc(S(C)(=O)=O)n1Cc1ccccc1F ZINC000012446082 558414031 /nfs/dbraw/zinc/41/40/31/558414031.db2.gz FIIQDZPCJBHCFH-UHFFFAOYSA-N 0 0 405.499 2.148 50 0 HEAARN COc1ccc(CN(C)Cc2cnc(S(C)(=O)=O)n2C[C@H]2CCCO2)cc1OC ZINC000012447158 558414515 /nfs/dbraw/zinc/41/45/15/558414515.db2.gz KOUMBJNGXQIZIE-QGZVFWFLSA-N 0 0 423.535 2.115 50 0 HEAARN COc1ccc(CN(C)Cc2cnc(S(C)(=O)=O)n2C[C@@H]2CCCO2)cc1OC ZINC000012447156 558414552 /nfs/dbraw/zinc/41/45/52/558414552.db2.gz KOUMBJNGXQIZIE-KRWDZBQOSA-N 0 0 423.535 2.115 50 0 HEAARN Cc1ccc(C(=O)[C@@H](C)OC(=O)CNC2=NS(=O)(=O)c3ccccc32)cc1C ZINC000020883751 558419699 /nfs/dbraw/zinc/41/96/99/558419699.db2.gz YGYOCZSFPGVLLF-CQSZACIVSA-N 0 0 400.456 2.157 50 0 HEAARN COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1cc(F)cc(F)c1)CC2 ZINC000020905940 558420627 /nfs/dbraw/zinc/42/06/27/558420627.db2.gz UFHVSPALSQFOQX-GOSISDBHSA-N 0 0 421.492 2.464 50 0 HEAARN COc1ccc(CC2(CO)CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1 ZINC000012469843 558421390 /nfs/dbraw/zinc/42/13/90/558421390.db2.gz YKNYPGAJMZLEJV-UHFFFAOYSA-N 0 0 407.536 2.051 50 0 HEAARN O=C(c1ccc(Cn2cnnn2)cc1)N1CCC[C@](CO)(CCOc2ccccc2)C1 ZINC000012478256 558423085 /nfs/dbraw/zinc/42/30/85/558423085.db2.gz OLXUMGRCTBDXBZ-QHCPKHFHSA-N 0 0 421.501 2.405 50 0 HEAARN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](C)CCCC(C)C)c2)CC1 ZINC000020935742 558424553 /nfs/dbraw/zinc/42/45/53/558424553.db2.gz SESHMDATKKBBTJ-QGZVFWFLSA-N 0 0 423.579 2.484 50 0 HEAARN CCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)cc1 ZINC000012538459 558426789 /nfs/dbraw/zinc/42/67/89/558426789.db2.gz GGTMDBZCKOZURA-UHFFFAOYSA-N 0 0 417.469 2.495 50 0 HEAARN CCN1CCN(Cc2cnc(S(=O)(=O)CC(C)C)n2Cc2ccccc2)CC1 ZINC000020999898 558428223 /nfs/dbraw/zinc/42/82/23/558428223.db2.gz RTJKHVWQVGBSRS-UHFFFAOYSA-N 0 0 404.580 2.499 50 0 HEAARN COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)Cn3cccn3)C2)c(OC)c1 ZINC000012587132 558434437 /nfs/dbraw/zinc/43/44/37/558434437.db2.gz UNEFJPDUKOWLLT-QGZVFWFLSA-N 0 0 414.506 2.236 50 0 HEAARN CCOC(=O)N1CCC(NC(=O)[C@H]2CCC(=O)N(Cc3ccccc3F)C2)CC1 ZINC000012588206 558434800 /nfs/dbraw/zinc/43/48/00/558434800.db2.gz BMLAYLPPURGGFU-INIZCTEOSA-N 0 0 405.470 2.301 50 0 HEAARN COCCCN1C(=O)c2ccc(C(=O)OCC(=O)NC3CCC(C)CC3)cc2C1=O ZINC000021370325 558437503 /nfs/dbraw/zinc/43/75/03/558437503.db2.gz YHPUMBXVOFYLIK-UHFFFAOYSA-N 0 0 416.474 2.171 50 0 HEAARN O=C(CCNC(=O)c1ccc(F)cc1F)NCc1ccc(CN2CCOCC2)cc1 ZINC000021400417 558437987 /nfs/dbraw/zinc/43/79/87/558437987.db2.gz RQLVWWGGCXVGOH-UHFFFAOYSA-N 0 0 417.456 2.233 50 0 HEAARN COc1ccc(NC(=O)NC(=O)COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1 ZINC000021511651 558440033 /nfs/dbraw/zinc/44/00/33/558440033.db2.gz FNHINRHYQSNHGI-UHFFFAOYSA-N 0 0 419.478 2.171 50 0 HEAARN Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)N[C@@H](C)c1nc2ccccc2[nH]1 ZINC000012628344 558440808 /nfs/dbraw/zinc/44/08/08/558440808.db2.gz YOTMDMLYXWPOAP-LBPRGKRZSA-N 0 0 405.462 2.131 50 0 HEAARN O=C(COCC(=O)Nc1cccc(Br)c1)NCc1ccc2c(c1)OCO2 ZINC000012628581 558440831 /nfs/dbraw/zinc/44/08/31/558440831.db2.gz FAVNACHJSTZDJH-UHFFFAOYSA-N 0 0 421.247 2.449 50 0 HEAARN O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000012630098 558441315 /nfs/dbraw/zinc/44/13/15/558441315.db2.gz IXOCSCGEFQUILN-UHFFFAOYSA-N 0 0 414.462 2.363 50 0 HEAARN COc1ccccc1-n1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1 ZINC000004358564 558443632 /nfs/dbraw/zinc/44/36/32/558443632.db2.gz WLTIPMFVTOQCPC-UHFFFAOYSA-N 0 0 400.460 2.487 50 0 HEAARN Cc1nc(N2CCOCC2)ncc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000021638603 558444031 /nfs/dbraw/zinc/44/40/31/558444031.db2.gz DUVSIECGIIMPPQ-UHFFFAOYSA-N 0 0 401.898 2.237 50 0 HEAARN COc1ccc(NC(=O)c2ccc(NCC(=O)N(C)CC(=O)NC3CC3)cc2)cc1 ZINC000021698352 558445973 /nfs/dbraw/zinc/44/59/73/558445973.db2.gz YHYRBHIWERGAOD-UHFFFAOYSA-N 0 0 410.474 2.096 50 0 HEAARN CCOCCCNC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 ZINC000012702095 558448079 /nfs/dbraw/zinc/44/80/79/558448079.db2.gz NKUPSBAAXSXBLB-UHFFFAOYSA-N 0 0 418.943 2.299 50 0 HEAARN O=C(c1ccc(Cn2cnnn2)cc1)N1CCC[C@](CO)(Cc2ccc(F)cc2)C1 ZINC000012705971 558449956 /nfs/dbraw/zinc/44/99/56/558449956.db2.gz MPBZNQLEBVLVSQ-QFIPXVFZSA-N 0 0 409.465 2.318 50 0 HEAARN CCn1cc(CN2CCC(Oc3cc(OC)ccc3C(=O)NCCOC)CC2)cn1 ZINC000012714191 558454317 /nfs/dbraw/zinc/45/43/17/558454317.db2.gz LLAZTYDODUGGNY-UHFFFAOYSA-N 0 0 416.522 2.331 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nn2c(C)nc3sccc3c2=O)cc1 ZINC000021903985 558455016 /nfs/dbraw/zinc/45/50/16/558455016.db2.gz QDRACDQBRHHAAN-UHFFFAOYSA-N 0 0 420.516 2.181 50 0 HEAARN NS(=O)(=O)c1cnc(N2CCO[C@H](c3ccccc3Br)C2)s1 ZINC000072073101 558455071 /nfs/dbraw/zinc/45/50/71/558455071.db2.gz WDQDLWHEIRBDPQ-NSHDSACASA-N 0 0 404.311 2.131 50 0 HEAARN COc1ccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c(OC)c1 ZINC000005240524 558456519 /nfs/dbraw/zinc/45/65/19/558456519.db2.gz BPJPHKTWIYETRD-UHFFFAOYSA-N 0 0 403.416 2.410 50 0 HEAARN CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCN3C(C)=O)C1=O ZINC000022017515 558458157 /nfs/dbraw/zinc/45/81/57/558458157.db2.gz ZKPHTQQWNABEKC-UHFFFAOYSA-N 0 0 400.479 2.425 50 0 HEAARN COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1OC ZINC000012792761 558466701 /nfs/dbraw/zinc/46/67/01/558466701.db2.gz HESGXKJRCPNIFX-UHFFFAOYSA-N 0 0 410.517 2.220 50 0 HEAARN O=C(CCc1nc2ccccc2c(=O)[nH]1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000022239897 558471659 /nfs/dbraw/zinc/47/16/59/558471659.db2.gz AQLFJURQHSJWIH-FQEVSTJZSA-N 0 0 424.476 2.185 50 0 HEAARN O=C(CCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccccc1 ZINC000012804634 558472984 /nfs/dbraw/zinc/47/29/84/558472984.db2.gz WMLXSAXYQFYZQE-OAQYLSRUSA-N 0 0 408.454 2.160 50 0 HEAARN CCOc1ccccc1-n1c(C)c(C)n2c1nc1c2c(=O)n([C@@H](C)C(C)=O)c(=O)n1C ZINC000004370542 558479629 /nfs/dbraw/zinc/47/96/29/558479629.db2.gz LGVGVLMEGJGGIM-AWEZNQCLSA-N 0 0 423.473 2.304 50 0 HEAARN C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O ZINC000012939706 558486822 /nfs/dbraw/zinc/48/68/22/558486822.db2.gz LRRZBEPCRXZMAD-JOCHJYFZSA-N 0 0 424.432 2.358 50 0 HEAARN Cc1cc(N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)n2ncnc2n1 ZINC000012973534 558490058 /nfs/dbraw/zinc/49/00/58/558490058.db2.gz CNKNPBRVOSDSBY-UHFFFAOYSA-N 0 0 402.458 2.314 50 0 HEAARN O=C(CCCN1C(=O)NC2(CCCC2)C1=O)O[C@H](C(=O)NC1CC1)c1ccccc1 ZINC000012976278 558491566 /nfs/dbraw/zinc/49/15/66/558491566.db2.gz BBSMZVGOCHNWML-SFHVURJKSA-N 0 0 413.474 2.194 50 0 HEAARN O=C(CCCN1C(=O)NC2(CCCC2)C1=O)O[C@@H](C(=O)NC1CC1)c1ccccc1 ZINC000012976276 558491576 /nfs/dbraw/zinc/49/15/76/558491576.db2.gz BBSMZVGOCHNWML-GOSISDBHSA-N 0 0 413.474 2.194 50 0 HEAARN CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000010844394 558492296 /nfs/dbraw/zinc/49/22/96/558492296.db2.gz SNKUKXSWPAWRJF-UHFFFAOYSA-N 0 0 411.524 2.066 50 0 HEAARN O=C(COC(=O)Cc1ccc(Br)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000012985688 558495272 /nfs/dbraw/zinc/49/52/72/558495272.db2.gz FRJGJIRGZFSUGV-UHFFFAOYSA-N 0 0 404.220 2.343 50 0 HEAARN Cc1cc(C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc(S(N)(=O)=O)c1C ZINC000012987282 558495928 /nfs/dbraw/zinc/49/59/28/558495928.db2.gz XZFZHCWOGLZRTC-UHFFFAOYSA-N 0 0 401.488 2.229 50 0 HEAARN CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NCc1ccccc1OC(F)F ZINC000022604420 558500464 /nfs/dbraw/zinc/50/04/64/558500464.db2.gz QLJZJFDXJMDTIU-UHFFFAOYSA-N 0 0 423.441 2.499 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4C3)CC2)c(C)c1 ZINC000013001687 558500689 /nfs/dbraw/zinc/50/06/89/558500689.db2.gz GIZSBSNEESNOOM-IBGZPJMESA-N 0 0 414.527 2.388 50 0 HEAARN COC(=O)c1ccc(OCC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)cc1 ZINC000022658183 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O=C(Cn1cccc(C(F)(F)F)c1=O)N1CCN(c2nc3cccnc3s2)CC1 ZINC000058368051 558922466 /nfs/dbraw/zinc/92/24/66/558922466.db2.gz ISKUAZZNDKULEL-UHFFFAOYSA-N 0 0 423.420 2.221 50 0 HEAARN CCOc1ccc(CNC(=O)C2CCN(c3nc4cccnc4n(C)c3=O)CC2)cc1 ZINC000033259098 558926105 /nfs/dbraw/zinc/92/61/05/558926105.db2.gz YKMYZMMGSUJGFP-UHFFFAOYSA-N 0 0 421.501 2.260 50 0 HEAARN CCCS(=O)(=O)NC1CCN(Cn2cc(C)n(-c3ccc(C)cc3)c2=O)CC1 ZINC000058438214 558927122 /nfs/dbraw/zinc/92/71/22/558927122.db2.gz BKMZOEPWUWIKRM-UHFFFAOYSA-N 0 0 406.552 2.007 50 0 HEAARN CC(C)(CO)NC(=O)C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000072143347 558929584 /nfs/dbraw/zinc/92/95/84/558929584.db2.gz NPXARYGSPVSPCY-FQEVSTJZSA-N 0 0 411.502 2.057 50 0 HEAARN Cc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000033261933 558930397 /nfs/dbraw/zinc/93/03/97/558930397.db2.gz ZXNDHPHIVNXHFR-KRWDZBQOSA-N 0 0 415.471 2.118 50 0 HEAARN COc1ccccc1CNC(=O)Cn1c2cc(C(=O)N3CCCC3)ccc2oc1=O ZINC000033262642 558931436 /nfs/dbraw/zinc/93/14/36/558931436.db2.gz FLRXOGKAOBIIPE-UHFFFAOYSA-N 0 0 409.442 2.156 50 0 HEAARN CCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nnn3C(C)C)C1 ZINC000033262787 558931574 /nfs/dbraw/zinc/93/15/74/558931574.db2.gz VGWVFIHAOKSARH-HNNXBMFYSA-N 0 0 407.540 2.329 50 0 HEAARN COC(=O)c1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000059251167 558932690 /nfs/dbraw/zinc/93/26/90/558932690.db2.gz VARMNDIAOLOQBY-UHFFFAOYSA-N 0 0 420.462 2.149 50 0 HEAARN Cn1cc(NC(=O)CNC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cn1 ZINC000072400524 558934900 /nfs/dbraw/zinc/93/49/00/558934900.db2.gz UZSBRPBAJMHVIZ-UHFFFAOYSA-N 0 0 411.293 2.197 50 0 HEAARN COc1ccc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCCC2)cc1OCC(N)=O ZINC000072401071 558935436 /nfs/dbraw/zinc/93/54/36/558935436.db2.gz ZOAGSDXBODSUDH-CYBMUJFWSA-N 0 0 400.435 2.288 50 0 HEAARN O=C(CNC(=O)N1CCN(c2ncccn2)CC1)Nc1ccc(Cl)c(Cl)c1 ZINC000072401046 558935483 /nfs/dbraw/zinc/93/54/83/558935483.db2.gz KTEKLQFFGMDEMN-UHFFFAOYSA-N 0 0 409.277 2.254 50 0 HEAARN COc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000019594985 558945782 /nfs/dbraw/zinc/94/57/82/558945782.db2.gz WGPNUBHVDUNQKN-UHFFFAOYSA-N 0 0 424.494 2.358 50 0 HEAARN CCN1CCN(C(=O)[C@H]2CCCN(c3nnc4ccc(C(F)(F)F)cn43)C2)CC1 ZINC000065313011 558946173 /nfs/dbraw/zinc/94/61/73/558946173.db2.gz KDOMPVFNHXPEPB-AWEZNQCLSA-N 0 0 410.444 2.129 50 0 HEAARN CCOC(=O)c1noc2nc(C)n(CC(=O)N(C)c3cc(Cl)ccc3C)c(=O)c12 ZINC000033059410 558948306 /nfs/dbraw/zinc/94/83/06/558948306.db2.gz QXKZXWSYVYDHMQ-UHFFFAOYSA-N 0 0 418.837 2.494 50 0 HEAARN CCOc1ccc(NC(=O)c2cc(-c3ccc(OC)c(S(N)(=O)=O)c3)[nH]n2)cc1 ZINC000021806153 558951989 /nfs/dbraw/zinc/95/19/89/558951989.db2.gz ZXVSHHXLIATQRL-UHFFFAOYSA-N 0 0 416.459 2.384 50 0 HEAARN COc1ccc2cnn(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)c2c1OC ZINC000072402686 558955073 /nfs/dbraw/zinc/95/50/73/558955073.db2.gz VRSXTWKBGYPXIC-UHFFFAOYSA-N 0 0 424.432 2.393 50 0 HEAARN C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1cccnc1 ZINC000072402766 558955258 /nfs/dbraw/zinc/95/52/58/558955258.db2.gz PBZUBALBDZDKBA-HNNXBMFYSA-N 0 0 401.898 2.272 50 0 HEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc2c(c1)CCC(=O)N2 ZINC000033066876 558957578 /nfs/dbraw/zinc/95/75/78/558957578.db2.gz LUVQEZCYZPMNEM-IBGZPJMESA-N 0 0 413.499 2.286 50 0 HEAARN O=C(NCC1CCOCC1)c1coc(CN2CCN(c3ccccc3F)CC2)n1 ZINC000063847514 558959496 /nfs/dbraw/zinc/95/94/96/558959496.db2.gz KJQIPPNXCGVLGO-UHFFFAOYSA-N 0 0 402.470 2.292 50 0 HEAARN COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(C/C=C/c1ccco1)CC2 ZINC000064045208 558961777 /nfs/dbraw/zinc/96/17/77/558961777.db2.gz CQSQTNDCTBYCLW-MJICGBHWSA-N 0 0 401.511 2.292 50 0 HEAARN COc1ccccc1N1CCN(C(=O)Cn2cc(-c3ccccc3)ncc2=O)CC1 ZINC000072403518 558964326 /nfs/dbraw/zinc/96/43/26/558964326.db2.gz HFZLZPOOAMXWIR-UHFFFAOYSA-N 0 0 404.470 2.268 50 0 HEAARN Cn1nc(C(=O)N2CCCC2)c2c1CCN(S(=O)(=O)c1ccccc1Cl)C2 ZINC000064893382 558966817 /nfs/dbraw/zinc/96/68/17/558966817.db2.gz CVHPUBWHPAIVJZ-UHFFFAOYSA-N 0 0 408.911 2.057 50 0 HEAARN COc1ccc(NC(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)c(OC)c1 ZINC000065362233 558972959 /nfs/dbraw/zinc/97/29/59/558972959.db2.gz AGTXDNDSTXGIFZ-UHFFFAOYSA-N 0 0 409.450 2.034 50 0 HEAARN Cc1cccc(N([C@H](C)C(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)c1 ZINC000065365413 558976412 /nfs/dbraw/zinc/97/64/12/558976412.db2.gz KDTIZZQVNCIZNO-GOSISDBHSA-N 0 0 401.532 2.498 50 0 HEAARN Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccc(C)cc3)c(C)s2)no1 ZINC000033263952 558979725 /nfs/dbraw/zinc/97/97/25/558979725.db2.gz RPDKKGBAAAKGIR-UHFFFAOYSA-N 0 0 420.516 2.318 50 0 HEAARN C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1ccccn1 ZINC000072404762 558980589 /nfs/dbraw/zinc/98/05/89/558980589.db2.gz KKTZBOKRNDWWHG-HNNXBMFYSA-N 0 0 401.898 2.272 50 0 HEAARN CN(C(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)[C@@H]1CCCC[C@H]1O ZINC000072437764 558981211 /nfs/dbraw/zinc/98/12/11/558981211.db2.gz XBTNSBCPFZFUAZ-RTBURBONSA-N 0 0 412.527 2.129 50 0 HEAARN CCc1nc(-c2cc(S(=O)(=O)NCC(=O)Nc3ccc(C)cn3)c(C)s2)no1 ZINC000033263966 558981526 /nfs/dbraw/zinc/98/15/26/558981526.db2.gz YMYYICJXUPLEBN-UHFFFAOYSA-N 0 0 421.504 2.289 50 0 HEAARN CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3)c(C)s2)no1 ZINC000033263991 558982946 /nfs/dbraw/zinc/98/29/46/558982946.db2.gz VQQWYTXXKWJTDI-UHFFFAOYSA-N 0 0 420.516 2.264 50 0 HEAARN COc1ccc(C)cc1NC(=O)CNC(=O)COc1cccc(N2CCCC2=O)c1 ZINC000023002953 558984341 /nfs/dbraw/zinc/98/43/41/558984341.db2.gz LBSCNIMHPZGOKP-UHFFFAOYSA-N 0 0 411.458 2.264 50 0 HEAARN Cc1cc(C)n(-c2ccc(NCCNS(=O)(=O)c3cc(F)ccc3C)nn2)n1 ZINC000067604597 558988635 /nfs/dbraw/zinc/98/86/35/558988635.db2.gz BYLBKTURTACSIH-UHFFFAOYSA-N 0 0 404.471 2.117 50 0 HEAARN COCCNC(=O)[C@H](C)n1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O ZINC000033267358 558989840 /nfs/dbraw/zinc/98/98/40/558989840.db2.gz BIVHZZRJFLLOAT-INIZCTEOSA-N 0 0 420.473 2.005 50 0 HEAARN CC[C@@H](C)[C@@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc32)CC1)C(=O)OC ZINC000067622490 558989898 /nfs/dbraw/zinc/98/98/98/558989898.db2.gz HXNMAHHBUDFEQE-RDTXWAMCSA-N 0 0 400.479 2.223 50 0 HEAARN COc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2ccc(N(C)C)nc2)cc1 ZINC000022419200 558991165 /nfs/dbraw/zinc/99/11/65/558991165.db2.gz VULOPNIIUQTCRZ-GOSISDBHSA-N 0 0 420.535 2.488 50 0 HEAARN COCCn1c2ncccc2nc1[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1 ZINC000097096550 558992152 /nfs/dbraw/zinc/99/21/52/558992152.db2.gz IZFKFTHDUXWALN-KRWDZBQOSA-N 0 0 400.504 2.397 50 0 HEAARN COCCn1c2ncccc2nc1[C@@H]1CCN(S(=O)(=O)Cc2ccccc2)C1 ZINC000097096548 558992226 /nfs/dbraw/zinc/99/22/26/558992226.db2.gz IZFKFTHDUXWALN-QGZVFWFLSA-N 0 0 400.504 2.397 50 0 HEAARN CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(=O)N2CCC(CO)CC2)[C@H](c2cccnc2)[N@@H+]1C ZINC000067805987 558993220 /nfs/dbraw/zinc/99/32/20/558993220.db2.gz SASFEOLZPQLKBU-IPJJNNNSSA-N 0 0 403.523 2.175 50 0 HEAARN COC(=O)[C@H]1CCCN1c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl ZINC000097104029 558993770 /nfs/dbraw/zinc/99/37/70/558993770.db2.gz BTWMSFZACOMICA-SNVBAGLBSA-N 0 0 402.760 2.442 50 0 HEAARN CN(C)C(=O)CNC(=O)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000067846639 558993839 /nfs/dbraw/zinc/99/38/39/558993839.db2.gz MARHETHDZYFZKO-QGZVFWFLSA-N 0 0 407.518 2.053 50 0 HEAARN CN(C)c1ccc(S(=O)(=O)NC[C@@H]2CCN(C(=O)Cc3ccccc3)C2)cc1 ZINC000097117757 558996123 /nfs/dbraw/zinc/99/61/23/558996123.db2.gz MKYAUEFAXWDEDF-SFHVURJKSA-N 0 0 401.532 2.122 50 0 HEAARN C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)N(C)CC(=O)N1CCOCC1 ZINC000097137718 558996544 /nfs/dbraw/zinc/99/65/44/558996544.db2.gz UTIOVIKKCFIBRR-LLVKDONJSA-N 0 0 419.703 2.187 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)OCc1nc(-c2ccccc2)no1 ZINC000023077540 558999207 /nfs/dbraw/zinc/99/92/07/558999207.db2.gz JNCCHYQGZRTXLM-UHFFFAOYSA-N 0 0 423.397 2.427 50 0 HEAARN COc1cc(N2C[C@@H](C(=O)NCc3cn4ccccc4n3)CC2=O)cc(OC)c1OC ZINC000023082797 558999807 /nfs/dbraw/zinc/99/98/07/558999807.db2.gz RBSVQQWEJJNAGT-AWEZNQCLSA-N 0 0 424.457 2.029 50 0 HEAARN CCc1n[nH]c2c1CN(C(=O)[C@@H]1[C@@H]3C=C[C@@]4(CN(CC(CC)CC)C(=O)[C@@H]14)O3)CC2 ZINC000077287855 559000495 /nfs/dbraw/zinc/00/04/95/559000495.db2.gz NLBCMDLQHOILEY-VAWZGJIGSA-N 0 0 412.534 2.075 50 0 HEAARN CN(Cc1ccccc1)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccncc4)C(=O)[C@@H]13)O2 ZINC000077302433 559000980 /nfs/dbraw/zinc/00/09/80/559000980.db2.gz BENJTKLDKHZHSR-JCUDRXCFSA-N 0 0 403.482 2.065 50 0 HEAARN CCCCN1CCN([C@H](C(=O)N(C)Cc2cc(C)on2)c2ccccc2)C(=O)C1=O ZINC000077356505 559002361 /nfs/dbraw/zinc/00/23/61/559002361.db2.gz OURGMOPJESLAMX-IBGZPJMESA-N 0 0 412.490 2.154 50 0 HEAARN CCS(=O)(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2C1 ZINC000077407325 559004215 /nfs/dbraw/zinc/00/42/15/559004215.db2.gz GOEIDDIBWHLANW-UHFFFAOYSA-N 0 0 408.545 2.215 50 0 HEAARN CN(Cc1ccccn1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc(F)cc4)C(=O)[C@@H]13)O2 ZINC000077484878 559006859 /nfs/dbraw/zinc/00/68/59/559006859.db2.gz QZVDYSFTGPESLH-VAWZGJIGSA-N 0 0 407.445 2.161 50 0 HEAARN O=C(NCc1ccccc1Cl)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023107354 559010662 /nfs/dbraw/zinc/01/06/62/559010662.db2.gz AQWZYQBFHSSPPU-IBGZPJMESA-N 0 0 419.884 2.285 50 0 HEAARN O=C(NCc1cccs1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 ZINC000023135230 559017952 /nfs/dbraw/zinc/01/79/52/559017952.db2.gz NRRDSPQVTAHNJP-UHFFFAOYSA-N 0 0 419.461 2.029 50 0 HEAARN CCCNC(=O)Cn1nc2c(c1NC(=O)c1ccc(OC)cc1OC)CSC2 ZINC000023138834 559019984 /nfs/dbraw/zinc/01/99/84/559019984.db2.gz KCDODNGLMKTHDL-UHFFFAOYSA-N 0 0 404.492 2.426 50 0 HEAARN COC(=O)C(C)(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1 ZINC000023152482 559021630 /nfs/dbraw/zinc/02/16/30/559021630.db2.gz QJVZCDJWYXYPKF-GFCCVEGCSA-N 0 0 416.927 2.442 50 0 HEAARN Cc1ccc(CNC(=O)C(=O)N[C@H](C)[C@@H](c2cccs2)N2CCOCC2)cc1 ZINC000023180771 559030838 /nfs/dbraw/zinc/03/08/38/559030838.db2.gz IJRQGJOTYOVKQH-APWZRJJASA-N 0 0 401.532 2.251 50 0 HEAARN CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OC ZINC000033271302 559032854 /nfs/dbraw/zinc/03/28/54/559032854.db2.gz QSUJLQYSCIKTOH-AWEZNQCLSA-N 0 0 419.445 2.500 50 0 HEAARN COc1ccc(OC)c([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1 ZINC000033271412 559032944 /nfs/dbraw/zinc/03/29/44/559032944.db2.gz FOYQYLUKSLVYCX-HNNXBMFYSA-N 0 0 419.445 2.418 50 0 HEAARN COc1cccc(CNC(=O)N(C)CCc2noc(C(=O)NCc3ccccc3)n2)c1 ZINC000033273461 559034077 /nfs/dbraw/zinc/03/40/77/559034077.db2.gz BOMSKMZGFOQAAM-UHFFFAOYSA-N 0 0 423.473 2.392 50 0 HEAARN CCOC(=O)[C@H]1CCCN(c2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)C1 ZINC000033301914 559051175 /nfs/dbraw/zinc/05/11/75/559051175.db2.gz CREXQDSUQFVCRY-HNNXBMFYSA-N 0 0 418.519 2.288 50 0 HEAARN COCCNS(=O)(=O)c1c(C)nn(-c2ccc(-c3ccc(C)c(C)c3)nn2)c1C ZINC000033308193 559052291 /nfs/dbraw/zinc/05/22/91/559052291.db2.gz NYIYQANYNOXIRF-UHFFFAOYSA-N 0 0 415.519 2.488 50 0 HEAARN COc1ccc(CC(=O)NO[C@H](C)C(=O)NCCOc2cccc(C)c2)cc1OC ZINC000072281162 559054666 /nfs/dbraw/zinc/05/46/66/559054666.db2.gz DDWSTXKCLXGYBT-MRXNPFEDSA-N 0 0 416.474 2.186 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCc3ccccn3)C2)c1C ZINC000085620649 559057045 /nfs/dbraw/zinc/05/70/45/559057045.db2.gz VGHKXDXFFPWRPK-MRXNPFEDSA-N 0 0 412.490 2.372 50 0 HEAARN NC(=O)COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)c2cccs2)cc1 ZINC000585147661 559058017 /nfs/dbraw/zinc/05/80/17/559058017.db2.gz BUIOLJQYYUDQLK-HNNXBMFYSA-N 0 0 406.485 2.316 50 0 HEAARN CCn1c(C)cc2c(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OC)=C(N)O2 ZINC000004775519 559059081 /nfs/dbraw/zinc/05/90/81/559059081.db2.gz NYZIDKSDWTZIFE-MRXNPFEDSA-N 0 0 400.431 2.061 50 0 HEAARN CN(C)c1ncc2c(n1)CC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C2 ZINC000585150218 559060373 /nfs/dbraw/zinc/06/03/73/559060373.db2.gz GSWHEIHLDXEFRR-LBPRGKRZSA-N 0 0 400.426 2.397 50 0 HEAARN CCOc1ccc(OCC)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000011360107 559060724 /nfs/dbraw/zinc/06/07/24/559060724.db2.gz XCTRIBAGQVAIQC-UHFFFAOYSA-N 0 0 404.444 2.267 50 0 HEAARN COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1C ZINC000004778300 559061312 /nfs/dbraw/zinc/06/13/12/559061312.db2.gz FGNPKOBLZRYEOM-ZDUSSCGKSA-N 0 0 405.476 2.268 50 0 HEAARN Cc1ccc2nc(CN(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)cc(=O)n2c1 ZINC000011367678 559061875 /nfs/dbraw/zinc/06/18/75/559061875.db2.gz TXVYSOUOIPVPFO-MRXNPFEDSA-N 0 0 403.529 2.254 50 0 HEAARN O=C1COc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)c(Cl)cc2N1 ZINC000033332139 559063044 /nfs/dbraw/zinc/06/30/44/559063044.db2.gz YBCJVECFJQMQIO-UHFFFAOYSA-N 0 0 413.927 2.310 50 0 HEAARN CNC(=O)NC(=O)[C@@H](C)Sc1nnc(N2CCC(C)CC2)n1Cc1ccco1 ZINC000011374434 559067190 /nfs/dbraw/zinc/06/71/90/559067190.db2.gz ISUSDRPSBXSFPP-CYBMUJFWSA-N 0 0 406.512 2.092 50 0 HEAARN CC(=O)Nc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000091366881 559071194 /nfs/dbraw/zinc/07/11/94/559071194.db2.gz UFWYJSWXIFSORM-NRFANRHFSA-N 0 0 406.486 2.095 50 0 HEAARN COc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000004815418 559078199 /nfs/dbraw/zinc/07/81/99/559078199.db2.gz UXWBKSLAVWGNCE-HNNXBMFYSA-N 0 0 406.504 2.038 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccccc1F)NCc1ccc(OC(F)F)cc1 ZINC000011510490 559079059 /nfs/dbraw/zinc/07/90/59/559079059.db2.gz VRGVEJQOQNPFHD-UHFFFAOYSA-N 0 0 402.394 2.412 50 0 HEAARN COC(=O)N[C@@H](C)C(=O)N1CCC2(CC(=O)N(CCCc3ccccc3)C2)CC1 ZINC000095354134 559079735 /nfs/dbraw/zinc/07/97/35/559079735.db2.gz OPVKBIWHHWHAQM-KRWDZBQOSA-N 0 0 401.507 2.205 50 0 HEAARN O=C(NCCc1nccc(-c2ccccc2)n1)[C@H]1CC(=O)N(Cc2cccnc2)C1 ZINC000095364005 559080031 /nfs/dbraw/zinc/08/00/31/559080031.db2.gz ONWSGTOPBRUBNU-IBGZPJMESA-N 0 0 401.470 2.246 50 0 HEAARN Cc1nc2sccc2c(N2CC[C@H]([NH+]3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)n1 ZINC000095376143 559080376 /nfs/dbraw/zinc/08/03/76/559080376.db2.gz BBJRYOBPGGVKOR-WBVHZDCISA-N 0 0 403.552 2.307 50 0 HEAARN COc1cc(C(=O)NCc2snnc2C)ccc1OC1CCN(C(C)=O)CC1 ZINC000095506093 559083185 /nfs/dbraw/zinc/08/31/85/559083185.db2.gz FIUILSAZQSXYHM-UHFFFAOYSA-N 0 0 404.492 2.175 50 0 HEAARN COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H](C)C1CCCCC1)CC2 ZINC000095521209 559085360 /nfs/dbraw/zinc/08/53/60/559085360.db2.gz REDOMCZYYSXRGH-INIZCTEOSA-N 0 0 402.539 2.475 50 0 HEAARN C=C1c2ccccc2C(=O)N1CC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 ZINC000011526658 559087610 /nfs/dbraw/zinc/08/76/10/559087610.db2.gz XOSSTRNEZWQDIE-UHFFFAOYSA-N 0 0 418.497 2.332 50 0 HEAARN Cc1ccc(S(N)(=O)=O)cc1C(=O)NCc1ccc(NC(=O)c2ccco2)cc1 ZINC000011535222 559088368 /nfs/dbraw/zinc/08/83/68/559088368.db2.gz YNYFUPHQAVRYHQ-UHFFFAOYSA-N 0 0 413.455 2.418 50 0 HEAARN COc1cc(C)c(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1OC ZINC000011648487 559119189 /nfs/dbraw/zinc/11/91/89/559119189.db2.gz PBSCURITXKSQRO-UHFFFAOYSA-N 0 0 403.460 2.080 50 0 HEAARN Cc1cccc(CN2CCn3c(=O)n(Cc4nc(-c5ccsc5)no4)nc3C2=O)c1 ZINC000098213104 559128202 /nfs/dbraw/zinc/12/82/02/559128202.db2.gz LQDKTEOEESEFNX-UHFFFAOYSA-N 0 0 422.470 2.169 50 0 HEAARN O=c1cc(CSc2nnnn2-c2ccccc2)[nH]c2nc(-c3ccccc3)nn21 ZINC000100071876 559129544 /nfs/dbraw/zinc/12/95/44/559129544.db2.gz SCSWNJVEPAFKFA-UHFFFAOYSA-N 0 0 402.443 2.353 50 0 HEAARN CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3nnnn3-c3ccccc3)C2=O)cc1 ZINC000100118728 559130045 /nfs/dbraw/zinc/13/00/45/559130045.db2.gz HFSQFTRVMVRTDH-INIZCTEOSA-N 0 0 423.454 2.263 50 0 HEAARN COC(=O)c1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(C(=O)OC)c1 ZINC000100432102 559135353 /nfs/dbraw/zinc/13/53/53/559135353.db2.gz NNGBCPQCQGXDDG-UHFFFAOYSA-N 0 0 414.487 2.174 50 0 HEAARN O=C1O[C@@H](c2c([O-])[nH]c(=O)n(-c3ccc(Br)cc3)c2=O)c2ccccc21 ZINC000101338379 559146515 /nfs/dbraw/zinc/14/65/15/559146515.db2.gz WJAXDILYRNTBLC-CQSZACIVSA-N 0 0 415.199 2.254 50 0 HEAARN COc1ccc(NC(=O)Cn2ncn3nc(-c4ccccc4)cc3c2=O)c(OC)c1 ZINC000011666356 559148477 /nfs/dbraw/zinc/14/84/77/559148477.db2.gz ZFLBHOLFNLCSSV-UHFFFAOYSA-N 0 0 405.414 2.214 50 0 HEAARN O=C(CSc1nc2ccccc2n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1 ZINC000004829466 559156392 /nfs/dbraw/zinc/15/63/92/559156392.db2.gz HNPHTDQPOWXVIQ-AWEZNQCLSA-N 0 0 401.513 2.421 50 0 HEAARN O=C(CSc1ccccn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000004835305 559165514 /nfs/dbraw/zinc/16/55/14/559165514.db2.gz PSJNHSPUQZHSEN-UHFFFAOYSA-N 0 0 411.936 2.360 50 0 HEAARN COC(=O)c1sccc1S(=O)(=O)N1CCC(NC(=O)c2ccccc2)CC1 ZINC000023435546 559174146 /nfs/dbraw/zinc/17/41/46/559174146.db2.gz JSTZWNDXMNLUDG-UHFFFAOYSA-N 0 0 408.501 2.118 50 0 HEAARN O=C([O-])[C@@H](CC(=O)Nc1ccc2c(c1)OCO2)C[NH+]1CCN(c2ccccc2)CC1 ZINC000072405596 559193085 /nfs/dbraw/zinc/19/30/85/559193085.db2.gz PMOWMHMORKFPHX-INIZCTEOSA-N 0 0 411.458 2.267 50 0 HEAARN Cn1c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2n(C)c(=O)c1=O ZINC000004885177 559196767 /nfs/dbraw/zinc/19/67/67/559196767.db2.gz GTRCEMXPXMMWTL-UHFFFAOYSA-N 0 0 413.377 2.057 50 0 HEAARN CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCCCCC1 ZINC000004936320 559210866 /nfs/dbraw/zinc/21/08/66/559210866.db2.gz OCYPHPADQHLZTF-GOSISDBHSA-N 0 0 423.535 2.273 50 0 HEAARN Cc1cccc(Oc2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)c1 ZINC000004939035 559211598 /nfs/dbraw/zinc/21/15/98/559211598.db2.gz VLCCITQBUSZXQF-UHFFFAOYSA-N 0 0 419.441 2.173 50 0 HEAARN CCS(=O)(=O)Nc1cc2c(cc1OC)n(S(=O)(=O)CC)c1c2C(=O)CCC1 ZINC000004945022 559213813 /nfs/dbraw/zinc/21/38/13/559213813.db2.gz FJMFETWVUISKRS-UHFFFAOYSA-N 0 0 414.505 2.128 50 0 HEAARN O=C(N[C@@H]1CCSC1=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000004949235 559214780 /nfs/dbraw/zinc/21/47/80/559214780.db2.gz AAWLAYBVLMZKBO-MRXNPFEDSA-N 0 0 402.497 2.200 50 0 HEAARN O=C(c1cccc(S(=O)(=O)N2CCC[C@H](O)C2)c1)N1CCCc2ccccc21 ZINC000408525045 559215471 /nfs/dbraw/zinc/21/54/71/559215471.db2.gz IQLWSMDEFBOTJU-SFHVURJKSA-N 0 0 400.500 2.425 50 0 HEAARN CCOC(=O)c1nnn([C@@H](CC)C(=O)Nc2cccc(OC)c2)c1C(=O)OCC ZINC000004969640 559219482 /nfs/dbraw/zinc/21/94/82/559219482.db2.gz GZOMLBGFVSCCOR-AWEZNQCLSA-N 0 0 404.423 2.230 50 0 HEAARN C[C@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)C(=O)NC(N)=O ZINC000011701356 559226090 /nfs/dbraw/zinc/22/60/90/559226090.db2.gz FSMWHIQOKFWYTG-NSHDSACASA-N 0 0 419.434 2.297 50 0 HEAARN Cc1ccc(CNC(=O)Cn2c3ccccc3c(=O)n(Cc3ccco3)c2=O)cc1 ZINC000004999833 559226255 /nfs/dbraw/zinc/22/62/55/559226255.db2.gz CKPJXPYMIKQZQY-UHFFFAOYSA-N 0 0 403.438 2.429 50 0 HEAARN CC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc43)C2)CC1 ZINC000005005524 559227157 /nfs/dbraw/zinc/22/71/57/559227157.db2.gz AZIWZMKYMSQZII-AWEZNQCLSA-N 0 0 408.549 2.351 50 0 HEAARN COc1ccc(-n2nnc3c2ncn(CC(=O)Nc2ccc(C)cc2C)c3=O)cc1 ZINC000005033287 559231667 /nfs/dbraw/zinc/23/16/67/559231667.db2.gz AZCQNUFOJOWJRO-UHFFFAOYSA-N 0 0 404.430 2.241 50 0 HEAARN COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1cc(=O)oc2cc(C)c(C)cc12 ZINC000005039154 559232766 /nfs/dbraw/zinc/23/27/66/559232766.db2.gz HAGXIASFWKGOQS-UHFFFAOYSA-N 0 0 417.439 2.423 50 0 HEAARN CCOCCCNC(=O)C[S@@](=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C ZINC000005058265 559238531 /nfs/dbraw/zinc/23/85/31/559238531.db2.gz XAXPLFYRFZPSLT-GDLZYMKVSA-N 0 0 424.519 2.459 50 0 HEAARN CCN1c2cc(C(=O)NC[C@@H]3CCCO3)ccc2S(=O)(=O)c2ccccc2C1=O ZINC000005058592 559238845 /nfs/dbraw/zinc/23/88/45/559238845.db2.gz DYNFUQMWHUGVIB-HNNXBMFYSA-N 0 0 414.483 2.408 50 0 HEAARN CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc2cccnc21 ZINC000005067690 559240161 /nfs/dbraw/zinc/24/01/61/559240161.db2.gz DBRRWVXIIAPGQY-UHFFFAOYSA-N 0 0 413.455 2.265 50 0 HEAARN COc1ccc(S(=O)(=O)N2CC=C(C(=O)NCc3ccccc3OC)CC2)cc1 ZINC000005068967 559240603 /nfs/dbraw/zinc/24/06/03/559240603.db2.gz FOHPSDQDXKHYRM-UHFFFAOYSA-N 0 0 416.499 2.341 50 0 biogenic HEAARN COc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1OC ZINC000005075753 559240914 /nfs/dbraw/zinc/24/09/14/559240914.db2.gz JCEOWEOZTVEQCO-UHFFFAOYSA-N 0 0 412.489 2.045 50 0 HEAARN CCOC(=O)N1CCN(C(=O)c2ccc3nc(N4CCOCC4)sc3c2)CC1 ZINC000005145661 559252440 /nfs/dbraw/zinc/25/24/40/559252440.db2.gz HDKIDBDFUMOAFM-UHFFFAOYSA-N 0 0 404.492 2.047 50 0 HEAARN COc1ccccc1CNC(=O)[C@@H]1CCCN(c2nn3c(nc(C)cc3=O)s2)C1 ZINC000005149084 559253190 /nfs/dbraw/zinc/25/31/90/559253190.db2.gz GVDKAVDTHLEFLQ-OAHLLOKOSA-N 0 0 413.503 2.001 50 0 HEAARN CCOc1ccc(S(=O)(=O)NCCCn2nc(-c3ccncc3)ccc2=O)cc1 ZINC000011746646 559256771 /nfs/dbraw/zinc/25/67/71/559256771.db2.gz OUUNOQICPJZBMA-UHFFFAOYSA-N 0 0 414.487 2.073 50 0 HEAARN CN(C(=O)CN1CCCC[C@H]1c1nc2ccccc2s1)[C@H]1CCS(=O)(=O)C1 ZINC000248041007 559260237 /nfs/dbraw/zinc/26/02/37/559260237.db2.gz KWPVEBKOGKPFHT-HOCLYGCPSA-N 0 0 407.561 2.469 50 0 HEAARN COc1cccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 ZINC000011858142 559262864 /nfs/dbraw/zinc/26/28/64/559262864.db2.gz PHJVHXURXBNGCU-UHFFFAOYSA-N 0 0 424.500 2.179 50 0 HEAARN COc1ccc(C)c(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1 ZINC000011858216 559262976 /nfs/dbraw/zinc/26/29/76/559262976.db2.gz BIHKNIIPJHDBPI-CYBMUJFWSA-N 0 0 424.500 2.117 50 0 HEAARN CC(C)Oc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1 ZINC000011858315 559263165 /nfs/dbraw/zinc/26/31/65/559263165.db2.gz GCEWGNSVBRRYST-UHFFFAOYSA-N 0 0 424.500 2.341 50 0 HEAARN CN1CCCN(C(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c2nc3ccccc3nc21 ZINC000248144418 559265337 /nfs/dbraw/zinc/26/53/37/559265337.db2.gz RLHVSRUHMPTSCV-HZPDHXFCSA-N 0 0 419.485 2.144 50 0 HEAARN Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1c2ccccc2C[C@H]1C ZINC000011904169 559265940 /nfs/dbraw/zinc/26/59/40/559265940.db2.gz PYHZDVFHZYQMTO-CQSZACIVSA-N 0 0 420.512 2.201 50 0 HEAARN COc1ccc(-c2cc(C(=O)NCc3ccco3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000011996998 559270196 /nfs/dbraw/zinc/27/01/96/559270196.db2.gz ARXXIMPXMTUALQ-OAHLLOKOSA-N 0 0 415.471 2.441 50 0 HEAARN COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N(C)C)cc1OC ZINC000011999403 559270389 /nfs/dbraw/zinc/27/03/89/559270389.db2.gz ZGFKGEQROXWLGJ-HNNXBMFYSA-N 0 0 408.476 2.014 50 0 HEAARN CC1(C)CS(=O)(=O)N(c2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2)C1=O ZINC000012005878 559270875 /nfs/dbraw/zinc/27/08/75/559270875.db2.gz BTOWUGQNGKJCIL-UHFFFAOYSA-N 0 0 416.455 2.413 50 0 HEAARN CC1(C)CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)C1=O ZINC000012006006 559270876 /nfs/dbraw/zinc/27/08/76/559270876.db2.gz NIESXRGCIADQMS-UHFFFAOYSA-N 0 0 416.455 2.413 50 0 HEAARN COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 ZINC000012005972 559270900 /nfs/dbraw/zinc/27/09/00/559270900.db2.gz FHNBDQJXAYGMAG-GFCCVEGCSA-N 0 0 402.428 2.038 50 0 HEAARN Cc1ccc(S(=O)(=O)NCCC(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1C ZINC000013011579 559271305 /nfs/dbraw/zinc/27/13/05/559271305.db2.gz HDSUXGXQVLAXEV-UHFFFAOYSA-N 0 0 421.500 2.013 50 0 HEAARN C[C@H](O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C[C@H]1C ZINC000252512127 559278129 /nfs/dbraw/zinc/27/81/29/559278129.db2.gz MZILWNVLNITXMG-MNOVXSKESA-N 0 0 411.749 2.178 50 0 HEAARN Cc1ccc2c(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)cc(=O)oc2c1 ZINC000024307263 559286804 /nfs/dbraw/zinc/28/68/04/559286804.db2.gz OESLRUVXMNRXPK-UHFFFAOYSA-N 0 0 400.456 2.096 50 0 HEAARN O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N[C@H]1CCS(=O)(=O)C1 ZINC000005183787 559290312 /nfs/dbraw/zinc/29/03/12/559290312.db2.gz OAIRCCXSNPCMBZ-AWEZNQCLSA-N 0 0 405.545 2.147 50 0 HEAARN Cn1c2ncn(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c2c(=O)n(C)c1=O ZINC000005185219 559290622 /nfs/dbraw/zinc/29/06/22/559290622.db2.gz MFKVLJRQKRKGEC-UHFFFAOYSA-N 0 0 412.453 2.335 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCC(C)CC3)C1=O)CC2 ZINC000005225690 560545878 /nfs/dbraw/zinc/54/58/78/560545878.db2.gz KHKISOHORYRTKH-UHFFFAOYSA-N 0 0 415.490 2.089 50 0 HEAARN Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N2CCc3ccccc32)cc1C ZINC000005229275 560546455 /nfs/dbraw/zinc/54/64/55/560546455.db2.gz DFTMEJJDHCHNLU-MRXNPFEDSA-N 0 0 416.499 2.103 50 0 HEAARN CC(=O)c1cccc(NC(=O)CC[C@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c1 ZINC000206235993 560554776 /nfs/dbraw/zinc/55/47/76/560554776.db2.gz DAOKPPQYDLGGGA-QGZVFWFLSA-N 0 0 423.425 2.457 50 0 HEAARN COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2 ZINC000012447828 560555677 /nfs/dbraw/zinc/55/56/77/560555677.db2.gz BHJYQXRYNDTLHD-VIZOYTHASA-N 0 0 409.398 2.264 50 0 biogenic,in-vitro HEAARN COc1ccc(N2C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)Cc3ccccc3)CC2=O)cc1 ZINC000005268592 560558256 /nfs/dbraw/zinc/55/82/56/560558256.db2.gz OJWPPERWXPRPBM-LNLFQRSKSA-N 0 0 423.513 2.300 50 0 HEAARN CCc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1 ZINC000002257920 560559435 /nfs/dbraw/zinc/55/94/35/560559435.db2.gz GQAVILWKEUIYGR-CPNJWEJPSA-N 0 0 405.479 2.221 50 0 HEAARN CC1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc43)CC2)CC1 ZINC000002467642 560560055 /nfs/dbraw/zinc/56/00/55/560560055.db2.gz CMLKYHAYEMQTON-UHFFFAOYSA-N 0 0 406.508 2.318 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 ZINC000005306978 560563507 /nfs/dbraw/zinc/56/35/07/560563507.db2.gz QYWRGIPAVGMHAB-XYJFISCASA-N 0 0 409.486 2.430 50 0 HEAARN O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1 ZINC000005307228 560563518 /nfs/dbraw/zinc/56/35/18/560563518.db2.gz SCCOHOHOJHOZSG-PMACEKPBSA-N 0 0 405.454 2.489 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)CC2 ZINC000005340788 560567749 /nfs/dbraw/zinc/56/77/49/560567749.db2.gz YCBPUDJBLPPVTR-UHFFFAOYSA-N 0 0 404.488 2.153 50 0 HEAARN Cc1cc2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(=O)c2cc1C ZINC000005348692 560571123 /nfs/dbraw/zinc/57/11/23/560571123.db2.gz JCHUZQFYDHHZGR-UHFFFAOYSA-N 0 0 400.456 2.030 50 0 HEAARN COc1ccccc1CCNC(=O)Cn1nc(-c2ccc(OC)c(OC)c2)ccc1=O ZINC000005388752 560580276 /nfs/dbraw/zinc/58/02/76/560580276.db2.gz HKJXIYZKBPIJDD-UHFFFAOYSA-N 0 0 423.469 2.295 50 0 HEAARN O=C(NCCO)/C(=C/C=C/c1ccccc1)NC(=O)c1ccc(Br)o1 ZINC000002117458 560584756 /nfs/dbraw/zinc/58/47/56/560584756.db2.gz YHXKJEHOJOHKDQ-UQAUATQKSA-N 0 0 405.248 2.478 50 0 HEAARN CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000003188658 560588769 /nfs/dbraw/zinc/58/87/69/560588769.db2.gz BPYFSRRSKNVZCR-UHFFFAOYSA-N 0 0 420.487 2.124 50 0 HEAARN COC(=O)c1c2c(sc1NC(=O)Cn1nnc3ccccc3c1=O)C[C@@H](C)CC2 ZINC000005462437 560591911 /nfs/dbraw/zinc/59/19/11/560591911.db2.gz XOROYNSFKJRECF-NSHDSACASA-N 0 0 412.471 2.403 50 0 HEAARN Nn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(F)cc1 ZINC000005473906 560593573 /nfs/dbraw/zinc/59/35/73/560593573.db2.gz NSUSETLIHUZFEQ-QGZVFWFLSA-N 0 0 413.478 2.490 50 0 HEAARN Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC000003455741 560595317 /nfs/dbraw/zinc/59/53/17/560595317.db2.gz MGMXGZMHAVXTSE-ZDUSSCGKSA-N 0 0 409.464 2.162 50 0 HEAARN COc1cc(Br)c(CC(=O)OCC(=O)Nc2cc(C)on2)cc1OC ZINC000005562499 560618550 /nfs/dbraw/zinc/61/85/50/560618550.db2.gz JXUGHLPDLZAENW-UHFFFAOYSA-N 0 0 413.224 2.487 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N(CCO)Cc1ccccc1 ZINC000005656760 560636828 /nfs/dbraw/zinc/63/68/28/560636828.db2.gz XVZVSYOEKMOHPQ-UHFFFAOYSA-N 0 0 407.561 2.437 50 0 HEAARN Cc1cccc(N2N=C(C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CCC2=O)c1 ZINC000008748741 560638214 /nfs/dbraw/zinc/63/82/14/560638214.db2.gz CTQDHFWMLVCYCN-CQSZACIVSA-N 0 0 422.441 2.147 50 0 HEAARN CCN(CC)c1ccc(NC(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)cc1 ZINC000005660302 560645020 /nfs/dbraw/zinc/64/50/20/560645020.db2.gz SYEYHSSSOMIBRT-UHFFFAOYSA-N 0 0 408.462 2.368 50 0 HEAARN CCc1c(C)nc(-n2nc(C)cc2C)n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O ZINC000017316985 560708664 /nfs/dbraw/zinc/70/86/64/560708664.db2.gz YFRKBMVSPMKTJN-UHFFFAOYSA-N 0 0 423.473 2.342 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)OCCO3)c1 ZINC000017858666 560729598 /nfs/dbraw/zinc/72/95/98/560729598.db2.gz IEGQIVCEPKZFPC-UHFFFAOYSA-N 0 0 410.879 2.292 50 0 HEAARN COc1ccc(C[C@](C)(O)CNC(=O)c2ccccc2S(=O)(=O)C(F)F)cc1 ZINC000206706058 560733134 /nfs/dbraw/zinc/73/31/34/560733134.db2.gz WZTXAGKHPGGFFO-IBGZPJMESA-N 0 0 413.442 2.415 50 0 HEAARN CCn1c(SCC(N)=O)nnc1[C@@H](C)NC(=O)c1ccccc1Br ZINC000008783715 560756681 /nfs/dbraw/zinc/75/66/81/560756681.db2.gz GIDWCECWLRHEIA-SECBINFHSA-N 0 0 412.313 2.129 50 0 HEAARN CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@@H](C)NC(=O)c1ccco1 ZINC000009615154 560760033 /nfs/dbraw/zinc/76/00/33/560760033.db2.gz JFSNUWSRYGNIEO-SECBINFHSA-N 0 0 421.508 2.273 50 0 HEAARN CCc1nnc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1CC(C)C ZINC000009615089 560760055 /nfs/dbraw/zinc/76/00/55/560760055.db2.gz AHPPMLQCZSPOTM-UHFFFAOYSA-N 0 0 402.524 2.418 50 0 HEAARN COC(=O)Cn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(F)cc1 ZINC000100876535 560761098 /nfs/dbraw/zinc/76/10/98/560761098.db2.gz CKQGLTRSEDAPEB-ZZEZOPTASA-N 0 0 422.459 2.160 50 0 HEAARN O=C1[C@@H]2C(c3ccc(Br)cc3)=NO[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 ZINC000100890415 560762096 /nfs/dbraw/zinc/76/20/96/560762096.db2.gz HIHMZIVFUFNVPW-ZBFHGGJFSA-N 0 0 415.199 2.470 50 0 HEAARN Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(F)c1 ZINC000005674998 560775645 /nfs/dbraw/zinc/77/56/45/560775645.db2.gz YLVZRFLJCZFADH-UHFFFAOYSA-N 0 0 401.423 2.300 50 0 HEAARN O=C(COc1ccccc1)NCc1nc([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)no1 ZINC000583648865 560779046 /nfs/dbraw/zinc/77/90/46/560779046.db2.gz AYUSKOBSOCQGTQ-MRXNPFEDSA-N 0 0 424.432 2.420 50 0 HEAARN CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(C)cc1)C(=O)NCCOC ZINC000018151943 560780054 /nfs/dbraw/zinc/78/00/54/560780054.db2.gz UBCPHHCKYJQFII-HNNXBMFYSA-N 0 0 414.535 2.478 50 0 HEAARN C[C@@H]1Cc2ccccc2N1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000005687597 560783977 /nfs/dbraw/zinc/78/39/77/560783977.db2.gz ANMDGFKVUPRRQX-MRXNPFEDSA-N 0 0 415.515 2.097 50 0 HEAARN C[C@@H](OC(=O)c1ccccn1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000005693042 560785957 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C[C@H](Sc1nc2cc(Cl)ccc2n1C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000048354945 568441370 /nfs/dbraw/zinc/44/13/70/568441370.db2.gz DCXQCWSIJIUUFL-CMPLNLGQSA-N 0 0 401.941 2.353 50 0 HEAARN COc1ccc(CNC(=O)Cn2nc3c(Oc4ccc(C)cc4)nccn3c2=O)cc1 ZINC000049008485 568445232 /nfs/dbraw/zinc/44/52/32/568445232.db2.gz FQPPVEKISBZTMF-UHFFFAOYSA-N 0 0 419.441 2.317 50 0 HEAARN CCOc1ccc(NC(=O)Cn2nc3c(N4CCC[C@H](C)C4)nccn3c2=O)cc1 ZINC000049399843 568447371 /nfs/dbraw/zinc/44/73/71/568447371.db2.gz ZPQUPJNVDFSVCF-HNNXBMFYSA-N 0 0 410.478 2.165 50 0 HEAARN CCCN(C)c1nccn2c(=O)n(CC(=O)Nc3cccc(Br)c3)nc12 ZINC000049400378 568447690 /nfs/dbraw/zinc/44/76/90/568447690.db2.gz HHFUKYZTMPZJNA-UHFFFAOYSA-N 0 0 419.283 2.138 50 0 HEAARN COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4cccc(F)c4)nn3)CC2)cc1 ZINC000049406042 568448808 /nfs/dbraw/zinc/44/88/08/568448808.db2.gz TZQGIWDYVKFKGU-UHFFFAOYSA-N 0 0 423.448 2.450 50 0 HEAARN CC1(C)NC(=O)N(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)C1=O ZINC000049590291 568453061 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2.137 50 0 HEAARN Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000021150924 568462022 /nfs/dbraw/zinc/46/20/22/568462022.db2.gz FPVZGORUABPVGQ-UHFFFAOYSA-N 0 0 421.461 2.049 50 0 HEAARN CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(C(C)(C)C)cc2)c(=O)n(C)c1=O ZINC000006886769 568463219 /nfs/dbraw/zinc/46/32/19/568463219.db2.gz BEQYNCWORVCVRA-UHFFFAOYSA-N 0 0 415.490 2.122 50 0 HEAARN O=C(CCc1csc(NC(=O)c2ccc[nH]c2=O)n1)NCc1ccc(F)cc1 ZINC000021689645 568466846 /nfs/dbraw/zinc/46/68/46/568466846.db2.gz GWJMCPPDPODEAR-UHFFFAOYSA-N 0 0 400.435 2.472 50 0 HEAARN O=C(COc1ccc(-c2nnco2)cc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000007151086 568472564 /nfs/dbraw/zinc/47/25/64/568472564.db2.gz RIHIGOGYICBAKQ-MRXNPFEDSA-N 0 0 405.476 2.074 50 0 HEAARN CCCNC(=O)[C@H](C)NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000007227557 568475734 /nfs/dbraw/zinc/47/57/34/568475734.db2.gz KZXIRPQQBKUVSW-HNNXBMFYSA-N 0 0 403.504 2.440 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1 ZINC000008021336 568488643 /nfs/dbraw/zinc/48/86/43/568488643.db2.gz SVDPZWKSNUPWHA-UHFFFAOYSA-N 0 0 401.847 2.231 50 0 HEAARN COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1Br ZINC000008077518 568490227 /nfs/dbraw/zinc/49/02/27/568490227.db2.gz GUPAQNQUMKLKHK-UHFFFAOYSA-N 0 0 413.293 2.078 50 0 HEAARN COc1ccc(Br)cc1CN(C)Cn1nnn(-c2cccs2)c1=O ZINC000008109584 568490703 /nfs/dbraw/zinc/49/07/03/568490703.db2.gz CGFDKVRHWWXQOT-UHFFFAOYSA-N 0 0 410.297 2.351 50 0 HEAARN COC(=O)CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21 ZINC000604403859 568492216 /nfs/dbraw/zinc/49/22/16/568492216.db2.gz AQOGJYJNKJKXKL-OAQYLSRUSA-N 0 0 421.453 2.261 50 0 HEAARN COC(=O)C[C@H](c1cnn(C(C)C)c1)c1c(O)cc(C)n(CCc2c[nH]cn2)c1=O ZINC000604418821 568492926 /nfs/dbraw/zinc/49/29/26/568492926.db2.gz HZBOQLKHESKWIP-QGZVFWFLSA-N 0 0 413.478 2.301 50 0 HEAARN Cn1nc2c(c1NC(=O)CCCC(=O)N1CCN(c3ccccn3)CC1)CSC2 ZINC000604418938 568493077 /nfs/dbraw/zinc/49/30/77/568493077.db2.gz SPVWUEPQJFJRBX-UHFFFAOYSA-N 0 0 414.535 2.020 50 0 HEAARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)NC3CCCCCC3)C2=O)cc1OC ZINC000604419560 568493194 /nfs/dbraw/zinc/49/31/94/568493194.db2.gz FXPBEKVLRGJERV-INIZCTEOSA-N 0 0 403.479 2.353 50 0 HEAARN Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O ZINC000000811750 568493315 /nfs/dbraw/zinc/49/33/15/568493315.db2.gz ZRVGZUQZJMEFRM-UHFFFAOYSA-N 0 0 410.879 2.460 50 0 HEAARN CCNC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 ZINC000008187273 568493587 /nfs/dbraw/zinc/49/35/87/568493587.db2.gz KKCXPSRQEDGWQK-GFCCVEGCSA-N 0 0 409.895 2.395 50 0 HEAARN CC(=O)c1cccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)c1 ZINC000012347863 568495882 /nfs/dbraw/zinc/49/58/82/568495882.db2.gz XOHWLHNUPKDIHS-UHFFFAOYSA-N 0 0 423.498 2.185 50 0 HEAARN O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(Br)cc1 ZINC000000825465 568498744 /nfs/dbraw/zinc/49/87/44/568498744.db2.gz CNMSMDQMDYWUGT-UHFFFAOYSA-N 0 0 402.200 2.471 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC([C@@H](C)C(=O)N3CCOCC3)CC2)c1C ZINC000033024159 568510421 /nfs/dbraw/zinc/51/04/21/568510421.db2.gz SYLJKYMWOGABMP-CQSZACIVSA-N 0 0 419.522 2.155 50 0 HEAARN O=C(CN1CCN(Cc2ccc(F)cc2Cl)S1(=O)=O)NC1CCCCC1 ZINC000033045351 568510828 /nfs/dbraw/zinc/51/08/28/568510828.db2.gz BRZUCCUTCISFSA-UHFFFAOYSA-N 0 0 403.907 2.290 50 0 HEAARN CCOC(=O)c1noc2nc(C)n(CC(=O)Nc3ccc(Cl)cc3F)c(=O)c21 ZINC000033059519 568510890 /nfs/dbraw/zinc/51/08/90/568510890.db2.gz RSSGANCIDDJCNX-UHFFFAOYSA-N 0 0 408.773 2.301 50 0 HEAARN CC(C)CNc1nc2c(c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)n1C ZINC000000838132 568515559 /nfs/dbraw/zinc/51/55/59/568515559.db2.gz VXPRVOISBDOLNG-UHFFFAOYSA-N 0 0 420.311 2.312 50 0 HEAARN COc1ccc(-n2c3c(cc(C(=O)N4CCN(C)CC4)c2=O)C(=O)CC(C)(C)C3)cc1 ZINC000020026808 568586189 /nfs/dbraw/zinc/58/61/89/568586189.db2.gz LVJKZAXTRQVAQT-UHFFFAOYSA-N 0 0 423.513 2.389 50 0 HEAARN COc1ccccc1OCCNC(=O)c1cccc(-n2ccnc2S(C)(=O)=O)c1 ZINC000390829473 568591982 /nfs/dbraw/zinc/59/19/82/568591982.db2.gz ZIHBZYXASFYLTC-UHFFFAOYSA-N 0 0 415.471 2.093 50 0 HEAARN CN1c2ccccc2N(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)S1(=O)=O ZINC000390832015 568592571 /nfs/dbraw/zinc/59/25/71/568592571.db2.gz WQGMWAHDWAOPEW-UHFFFAOYSA-N 0 0 415.471 2.221 50 0 HEAARN O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccncc2)N1CCN1CCOCC1 ZINC000020308130 568598115 /nfs/dbraw/zinc/59/81/15/568598115.db2.gz YJAAHKFDCOFFTP-LJQANCHMSA-N 0 0 409.417 2.205 50 0 HEAARN COc1ccc(-c2cc(N)n(S(=O)(=O)c3cccc4nsnc43)n2)c(OC)c1 ZINC000020330706 568599340 /nfs/dbraw/zinc/59/93/40/568599340.db2.gz WAJLLHBJZCMGOX-UHFFFAOYSA-N 0 0 417.472 2.391 50 0 HEAARN CCCN(CCO)C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Br ZINC000095349449 568600432 /nfs/dbraw/zinc/60/04/32/568600432.db2.gz CLMRTIZGWSQTGW-UHFFFAOYSA-N 0 0 421.357 2.324 50 0 HEAARN C[C@@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000080337722 568602012 /nfs/dbraw/zinc/60/20/12/568602012.db2.gz ITSZOWJGWMHTQD-MRXNPFEDSA-N 0 0 410.474 2.270 50 0 HEAARN COC(=O)[C@@H](CCSC)NC(=S)N(C)Cc1cc2cccc3c2n(c1=O)CC3 ZINC000080356658 568603785 /nfs/dbraw/zinc/60/37/85/568603785.db2.gz RGXWJRNRPNLVHP-MRXNPFEDSA-N 0 0 419.572 2.159 50 0 HEAARN COc1cc(NC(=O)CN2CCN(c3cccc(O)c3)CC2)cc(OC)c1OC ZINC000095401321 568605257 /nfs/dbraw/zinc/60/52/57/568605257.db2.gz WQOKQXINYOECHJ-UHFFFAOYSA-N 0 0 401.463 2.179 50 0 HEAARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000020412070 568605460 /nfs/dbraw/zinc/60/54/60/568605460.db2.gz BKDAMORCXLZHLW-CMCWBKRRSA-N 0 0 417.465 2.435 50 0 biogenic HEAARN NC(=O)c1cc([C@@H]2CCCN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)C2)n[nH]1 ZINC000095410437 568606741 /nfs/dbraw/zinc/60/67/41/568606741.db2.gz VEACMSJJMOUIAG-SECBINFHSA-N 0 0 420.388 2.325 50 0 HEAARN CCc1nn(C)c(CC)c1S(=O)(=O)N[C@H](c1c(C)nn(C)c1C)C(F)(F)F ZINC000095435974 568609782 /nfs/dbraw/zinc/60/97/82/568609782.db2.gz YZSOGLREDWNUND-OAHLLOKOSA-N 0 0 407.462 2.477 50 0 HEAARN Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)N2CCOCC2)cc1Cl ZINC000020485808 568612863 /nfs/dbraw/zinc/61/28/63/568612863.db2.gz KKVPUWRFNVPMQJ-GOSISDBHSA-N 0 0 402.882 2.172 50 0 HEAARN COCc1nc(C(=O)N2CCNC(=O)[C@@H]2c2ccccc2Br)cs1 ZINC000095453601 568615891 /nfs/dbraw/zinc/61/58/91/568615891.db2.gz IKRUWSCHPWCSGG-AWEZNQCLSA-N 0 0 410.293 2.365 50 0 HEAARN COC(=O)c1cc2c(cc1NC(=O)Cc1nc(-c3ccc(OC)cc3)no1)OCO2 ZINC000020516046 568623365 /nfs/dbraw/zinc/62/33/65/568623365.db2.gz PRWFVZSARYRAMH-UHFFFAOYSA-N 0 0 411.370 2.442 50 0 HEAARN C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1 ZINC000095467396 568624559 /nfs/dbraw/zinc/62/45/59/568624559.db2.gz CDRQSUQFCKFMBZ-QGZVFWFLSA-N 0 0 422.591 2.473 50 0 HEAARN C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1)c1ccc2c(c1)OCCO2 ZINC000020532669 568628408 /nfs/dbraw/zinc/62/84/08/568628408.db2.gz ZGBUDTLTAMLRBX-CQSZACIVSA-N 0 0 419.503 2.452 50 0 HEAARN COc1ccc(N2CCC(C(=O)Nc3cc(OC)c(OC)c(OC)c3)CC2)nn1 ZINC000095473436 568628888 /nfs/dbraw/zinc/62/88/88/568628888.db2.gz VBKZPMIGPFQGRT-UHFFFAOYSA-N 0 0 402.451 2.366 50 0 HEAARN COc1ccc(CCc2nnc(NC(=O)[C@@H]3CC(=O)N(CC(C)C)C3)[nH]2)cc1OC ZINC000095473601 568628963 /nfs/dbraw/zinc/62/89/63/568628963.db2.gz DZIWECAVNKASDC-OAHLLOKOSA-N 0 0 415.494 2.050 50 0 HEAARN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@]1(CC(=O)N2)C(=O)Nc2ccc(F)cc21 ZINC000095478461 568631634 /nfs/dbraw/zinc/63/16/34/568631634.db2.gz ZSSKHBRDVTVDBG-LJQANCHMSA-N 0 0 404.365 2.216 50 0 HEAARN Cc1cncn1C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)CC1 ZINC000225399867 568634319 /nfs/dbraw/zinc/63/43/19/568634319.db2.gz USVBFICXTJEXKS-GOSISDBHSA-N 0 0 416.547 2.456 50 0 HEAARN COc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1 ZINC000020614800 568638049 /nfs/dbraw/zinc/63/80/49/568638049.db2.gz PFMKOMGNKODWQT-UHFFFAOYSA-N 0 0 422.528 2.410 50 0 HEAARN NC(=O)C1CCN(C(=O)CN2C(=O)/C(=C\c3cccc(F)c3)Oc3ccccc32)CC1 ZINC000020731102 568640974 /nfs/dbraw/zinc/64/09/74/568640974.db2.gz XFMCZHMZNWMADV-DEDYPNTBSA-N 0 0 423.444 2.316 50 0 HEAARN COC(=O)C1=C(CS(=O)(=O)c2cccs2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020858162 568645792 /nfs/dbraw/zinc/64/57/92/568645792.db2.gz AHOWTLBLBDXLGN-INIZCTEOSA-N 0 0 406.485 2.311 50 0 HEAARN O=C(NCc1ccccc1F)[C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000020901438 568650099 /nfs/dbraw/zinc/65/00/99/568650099.db2.gz ZBBCIRGGFXUPDS-CQSZACIVSA-N 0 0 403.483 2.337 50 0 HEAARN O=C(CS(=O)(=O)Cc1ccc(Br)cc1)N1CCC[C@H]1c1ncno1 ZINC000225557075 568650951 /nfs/dbraw/zinc/65/09/51/568650951.db2.gz DKPSEHILUFWOHJ-ZDUSSCGKSA-N 0 0 414.281 2.111 50 0 HEAARN Cc1cn2c(nc(C)c(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2=O)s1 ZINC000020921910 568651090 /nfs/dbraw/zinc/65/10/90/568651090.db2.gz DEBFLKKEHMUTGE-UHFFFAOYSA-N 0 0 422.507 2.023 50 0 HEAARN Cc1nn2c(nc(CSc3nnc(NC(=O)c4ccco4)s3)cc2=O)s1 ZINC000020983399 568654723 /nfs/dbraw/zinc/65/47/23/568654723.db2.gz STJTVFGYSMKULM-UHFFFAOYSA-N 0 0 406.474 2.449 50 0 HEAARN O=C(NCCc1cccs1)C1CCN(c2nnc(N3CCCC3=O)s2)CC1 ZINC000021027307 568658846 /nfs/dbraw/zinc/65/88/46/568658846.db2.gz FKNCARWKIBXSST-UHFFFAOYSA-N 0 0 405.549 2.302 50 0 HEAARN C[C@@H](C(=O)N1CCCC1)N1CCN(Cc2nc3cc(Br)ccc3[nH]2)CC1 ZINC000095941568 568662022 /nfs/dbraw/zinc/66/20/22/568662022.db2.gz DHQBWJMARHUWLX-AWEZNQCLSA-N 0 0 420.355 2.454 50 0 HEAARN CC(C)C[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N1CCC(C)CC1 ZINC000021090094 568663962 /nfs/dbraw/zinc/66/39/62/568663962.db2.gz XHNKRGWWSULUOJ-LJQANCHMSA-N 0 0 419.547 2.480 50 0 HEAARN Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl ZINC000021108740 568667651 /nfs/dbraw/zinc/66/76/51/568667651.db2.gz VSKDYRGDVDVUGY-UHFFFAOYSA-N 0 0 423.878 2.239 50 0 HEAARN O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)Nc1ccccc1 ZINC000021112326 568668384 /nfs/dbraw/zinc/66/83/84/568668384.db2.gz YCDLLBATHSALDD-UHFFFAOYSA-N 0 0 413.499 2.293 50 0 HEAARN C[C@H](CNC(=O)[C@@H]1CCCC[C@H]1C(=O)NC[C@H](C)Cn1cccn1)Cn1cccn1 ZINC000095975793 568672935 /nfs/dbraw/zinc/67/29/35/568672935.db2.gz UWKSCDJLFZOPHD-IYWMVGAKSA-N 0 0 414.554 2.091 50 0 HEAARN Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)NCc2cc(C)ccc2C)c(C)n1C ZINC000021154376 568673263 /nfs/dbraw/zinc/67/32/63/568673263.db2.gz XORJMRKTGLFXJY-UHFFFAOYSA-N 0 0 419.547 2.210 50 0 HEAARN CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)CS(=O)(=O)C2CCCC2)CC1(C)C ZINC000225773854 568673451 /nfs/dbraw/zinc/67/34/51/568673451.db2.gz FPMXADKRGILGIF-HNNXBMFYSA-N 0 0 402.557 2.496 50 0 HEAARN Cn1c(CNC(=O)[C@@H]2CN(S(C)(=O)=O)CC23CCCCC3)nc2ccccc21 ZINC000096309622 568673839 /nfs/dbraw/zinc/67/38/39/568673839.db2.gz WFEZTBSFIRHDTC-HNNXBMFYSA-N 0 0 404.536 2.031 50 0 HEAARN COC(=O)c1ccc(C(=O)N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)s1 ZINC000096005289 568682381 /nfs/dbraw/zinc/68/23/81/568682381.db2.gz OLOIFWUFGOMJFS-ZDUSSCGKSA-N 0 0 400.522 2.001 50 0 HEAARN Cc1nn(C)c(C)c1S(=O)(=O)NCC1CCN(C(=O)Oc2ccccc2)CC1 ZINC000096025869 568686490 /nfs/dbraw/zinc/68/64/90/568686490.db2.gz ZXESFROYUJFZTO-UHFFFAOYSA-N 0 0 406.508 2.226 50 0 HEAARN COC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1 ZINC000096096308 568688940 /nfs/dbraw/zinc/68/89/40/568688940.db2.gz QQDWRNARNFQZBK-UHFFFAOYSA-N 0 0 404.444 2.383 50 0 HEAARN CCn1ccc(C(=O)NC2CCN(c3nnc4ccc(C(F)(F)F)cn43)CC2)n1 ZINC000096102246 568691506 /nfs/dbraw/zinc/69/15/06/568691506.db2.gz UWBSYMRUHRXZGS-UHFFFAOYSA-N 0 0 407.400 2.363 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(c3cc(-n4cncn4)ncn3)C2)cc1 ZINC000096105257 568692577 /nfs/dbraw/zinc/69/25/77/568692577.db2.gz UXWLZVKKAIULOF-MRXNPFEDSA-N 0 0 421.461 2.089 50 0 HEAARN CCOC(=O)N1CCc2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)cc2C1 ZINC000096105695 568693072 /nfs/dbraw/zinc/69/30/72/568693072.db2.gz SJXGETIYACWAEN-UHFFFAOYSA-N 0 0 424.379 2.415 50 0 HEAARN COCCn1ccc2c1cccc2NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O ZINC000096115476 568695103 /nfs/dbraw/zinc/69/51/03/568695103.db2.gz BGRHZOSUGFMTCI-SFHVURJKSA-N 0 0 406.442 2.367 50 0 biogenic HEAARN COc1ccc2[nH]cc(CCNC(=O)CCCc3nnc4ccc(OC)nn43)c2c1 ZINC000096118513 568698237 /nfs/dbraw/zinc/69/82/37/568698237.db2.gz XRRHWFLOFBYJRW-UHFFFAOYSA-N 0 0 408.462 2.304 50 0 HEAARN COc1ccc(C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc1F ZINC000096120532 568699605 /nfs/dbraw/zinc/69/96/05/568699605.db2.gz ZOQZVCZASTVWBB-UHFFFAOYSA-N 0 0 407.467 2.060 50 0 HEAARN CN(C1CCN(C(=O)/C=C\c2ccccc2OC(F)(F)F)CC1)S(C)(=O)=O ZINC000096180086 568702358 /nfs/dbraw/zinc/70/23/58/568702358.db2.gz JQXPWUGFAXWBBM-FPLPWBNLSA-N 0 0 406.426 2.481 50 0 HEAARN Cc1ccc([C@H]2[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)OCC(=O)N2C)cc1 ZINC000096182389 568702651 /nfs/dbraw/zinc/70/26/51/568702651.db2.gz PXYFNZKUDUGGKM-XZOQPEGZSA-N 0 0 407.514 2.238 50 0 HEAARN CN1C(=O)CO[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)[C@H]1c1ccc(F)cc1 ZINC000096181657 568702725 /nfs/dbraw/zinc/70/27/25/568702725.db2.gz MCVIGZXNOSIMJD-NHCUHLMSSA-N 0 0 413.449 2.199 50 0 HEAARN COc1ccc(OC)c(-c2cc(C(=O)NCCC(=O)NCc3ccncc3)no2)c1 ZINC000096210840 568704713 /nfs/dbraw/zinc/70/47/13/568704713.db2.gz FOTWLWBKFVQNQV-UHFFFAOYSA-N 0 0 410.430 2.190 50 0 HEAARN COc1ccc(CNC(=O)CC[C@@H]2NC(=O)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000096220843 568704888 /nfs/dbraw/zinc/70/48/88/568704888.db2.gz HJVZGTYBFFAETO-IBGZPJMESA-N 0 0 411.458 2.221 50 0 biogenic HEAARN COc1ccc(CNC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)cc1OC ZINC000096222730 568705798 /nfs/dbraw/zinc/70/57/98/568705798.db2.gz DOTIJEGBQZEYKS-KRWDZBQOSA-N 0 0 411.458 2.221 50 0 biogenic HEAARN Cn1nnc(-c2ccc(OCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)n1 ZINC000096230832 568706875 /nfs/dbraw/zinc/70/68/75/568706875.db2.gz YQEVEHWTFRDMKI-VMPITWQZSA-N 0 0 418.501 2.114 50 0 HEAARN CC(C)n1c(CNC(=O)CCCN2C(=O)c3nccnc3C2=O)nc2ccccc21 ZINC000096232686 568708226 /nfs/dbraw/zinc/70/82/26/568708226.db2.gz UWAWAJPYRFYUAS-UHFFFAOYSA-N 0 0 406.446 2.100 50 0 HEAARN CCOC(=O)c1csc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)n1 ZINC000096232541 568708272 /nfs/dbraw/zinc/70/82/72/568708272.db2.gz VENNILFXTJZSIC-ZDUSSCGKSA-N 0 0 416.459 2.159 50 0 HEAARN COc1ccc(C(=O)NC2CCCCCC2)cc1CN1CC(=O)N2CCC[C@H]2C1=O ZINC000021527335 568709581 /nfs/dbraw/zinc/70/95/81/568709581.db2.gz KAUDRKXFUWKEDH-IBGZPJMESA-N 0 0 413.518 2.481 50 0 HEAARN Cc1ccc(CNC(=O)CN2CCCN(Cc3cccc(C)c3)S2(=O)=O)cc1 ZINC000021531383 568711108 /nfs/dbraw/zinc/71/11/08/568711108.db2.gz QRUUZQRIBRQMFD-UHFFFAOYSA-N 0 0 401.532 2.372 50 0 HEAARN CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(=O)NCc1ccco1 ZINC000021535714 568711773 /nfs/dbraw/zinc/71/17/73/568711773.db2.gz ZHUGUHRQZSODGA-IBGZPJMESA-N 0 0 419.503 2.174 50 0 HEAARN CCOC(=O)[C@@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 ZINC000000850095 568712083 /nfs/dbraw/zinc/71/20/83/568712083.db2.gz WWUKBXXJFLBSTH-CQSZACIVSA-N 0 0 416.503 2.214 50 0 HEAARN O=C(Nc1ccc(NC(=O)[C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)c1ccco1 ZINC000012414544 568717105 /nfs/dbraw/zinc/71/71/05/568717105.db2.gz NNCOQSASBKCXID-QGZVFWFLSA-N 0 0 412.427 2.201 50 0 HEAARN Cc1ccc2nc3c(cc(C(=O)NC[C@H]4COc5ccccc5O4)n3C)c(=O)n2c1 ZINC000012421569 568720894 /nfs/dbraw/zinc/72/08/94/568720894.db2.gz KVAFQVZTOAGYKF-AWEZNQCLSA-N 0 0 404.426 2.064 50 0 HEAARN COc1ccc(CN2CCCN(CC(=O)Nc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000021629378 568724937 /nfs/dbraw/zinc/72/49/37/568724937.db2.gz JKMBBMMHIOABDH-UHFFFAOYSA-N 0 0 407.467 2.226 50 0 HEAARN O=C(CN1C(=O)COc2ccc(C(=O)N3CCCC3)cc21)N1CCc2ccccc21 ZINC000021634767 568725177 /nfs/dbraw/zinc/72/51/77/568725177.db2.gz AXDDTZBNUDUPLK-UHFFFAOYSA-N 0 0 405.454 2.237 50 0 HEAARN CCCCNC(=O)[C@H]1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(=O)CC ZINC000021636248 568725432 /nfs/dbraw/zinc/72/54/32/568725432.db2.gz AFFYMHGZCWLCMQ-LJQANCHMSA-N 0 0 421.563 2.445 50 0 HEAARN C[C@H](CCNS(=O)(=O)c1ccccc1)NC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1 ZINC000239653670 568729685 /nfs/dbraw/zinc/72/96/85/568729685.db2.gz BKPYJXLEGKFGAX-SJORKVTESA-N 0 0 423.579 2.144 50 0 HEAARN COC(=O)c1cnn(-c2ccc(C(=O)NCc3cccc(OC)c3OC)cc2)c1N ZINC000021652443 568730203 /nfs/dbraw/zinc/73/02/03/568730203.db2.gz YHHHPZDTRBHEJE-UHFFFAOYSA-N 0 0 410.430 2.188 50 0 HEAARN O=C(Cn1nc2c3cc(-c4ccc(Cl)cc4)nn3ccn2c1=O)N1CCCCC1 ZINC000096322530 568730591 /nfs/dbraw/zinc/73/05/91/568730591.db2.gz SJPHWHZCPKPIGX-UHFFFAOYSA-N 0 0 410.865 2.477 50 0 HEAARN Cc1nc2ccccc2c(=O)n1CC(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000242106306 568732312 /nfs/dbraw/zinc/73/23/12/568732312.db2.gz WIPBTRTWNRNHIE-GOSISDBHSA-N 0 0 410.861 2.280 50 0 HEAARN COc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c(OC)c1 ZINC000096324813 568734674 /nfs/dbraw/zinc/73/46/74/568734674.db2.gz MLKMOGBCLGMXTE-UHFFFAOYSA-N 0 0 421.457 2.087 50 0 HEAARN O=C([C@H]1CC(=O)N(c2n[nH]c3ccccc32)C1)N1CCN(c2ccc(F)cc2)CC1 ZINC000096343977 568737159 /nfs/dbraw/zinc/73/71/59/568737159.db2.gz WMLVQAYNWNZPRV-HNNXBMFYSA-N 0 0 407.449 2.404 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccc(=O)[nH]c4)no3)C2)cc1 ZINC000096379874 568741665 /nfs/dbraw/zinc/74/16/65/568741665.db2.gz APQCJCGEVDMTQV-OAHLLOKOSA-N 0 0 400.460 2.302 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCN(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000096396284 568744933 /nfs/dbraw/zinc/74/49/33/568744933.db2.gz LGBMWKLOHBBVHM-IBGZPJMESA-N 0 0 401.488 2.346 50 0 HEAARN CCn1c(=O)[nH]c2c(nsc2C(=O)N2CCN(c3ccccc3Cl)CC2)c1=O ZINC000096396665 568745329 /nfs/dbraw/zinc/74/53/29/568745329.db2.gz AVMRSTHPZUBGAK-UHFFFAOYSA-N 0 0 419.894 2.194 50 0 HEAARN CCN(CCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12)c1cccc(C)c1 ZINC000096397742 568746294 /nfs/dbraw/zinc/74/62/94/568746294.db2.gz NAHCRISDQUAFBI-UHFFFAOYSA-N 0 0 404.474 2.444 50 0 HEAARN CCOC(=O)C1=C(COC(=O)Cc2ccccc2F)NC(=O)N[C@@H]1c1ccco1 ZINC000019013149 568746436 /nfs/dbraw/zinc/74/64/36/568746436.db2.gz FNGSKNKPWQAQEZ-GOSISDBHSA-N 0 0 402.378 2.376 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccncc4)[nH]n3)CC2)cc1F ZINC000096398184 568746710 /nfs/dbraw/zinc/74/67/10/568746710.db2.gz OBRKNXZSUSKSFN-UHFFFAOYSA-N 0 0 401.467 2.430 50 0 HEAARN O=C(Cn1nnc(-c2cccc(Cl)c2)n1)N1CCN(c2ccccc2F)CC1 ZINC000019063854 568748606 /nfs/dbraw/zinc/74/86/06/568748606.db2.gz FLLJITAWOKHDIH-UHFFFAOYSA-N 0 0 400.845 2.481 50 0 HEAARN Cc1ccccc1NC(=O)Cn1c2cn(C)nc2c(=O)n(Cc2ccc(F)cc2)c1=O ZINC000021713868 568748762 /nfs/dbraw/zinc/74/87/62/568748762.db2.gz HMLFJWKGSVKFTJ-UHFFFAOYSA-N 0 0 421.432 2.031 50 0 HEAARN O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1cccc2nsnc21 ZINC000019077626 568751328 /nfs/dbraw/zinc/75/13/28/568751328.db2.gz LMRVYVZTXAJXBU-UHFFFAOYSA-N 0 0 424.438 2.249 50 0 HEAARN CN(Cc1ccccc1N1CCOCC1)S(=O)(=O)c1cccc2nsnc21 ZINC000019078890 568751854 /nfs/dbraw/zinc/75/18/54/568751854.db2.gz LQPZQCHDLFVAMI-UHFFFAOYSA-N 0 0 404.517 2.349 50 0 HEAARN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2nsnc21 ZINC000019080174 568752568 /nfs/dbraw/zinc/75/25/68/568752568.db2.gz RPTMXBGRRKTNHL-HNNXBMFYSA-N 0 0 416.484 2.235 50 0 HEAARN Cc1nc2[nH]c(NCc3cccs3)nn2c(=O)c1CCC(=O)Nc1cccnc1 ZINC000021804447 568754414 /nfs/dbraw/zinc/75/44/14/568754414.db2.gz BIPRHLWJFZGRFG-UHFFFAOYSA-N 0 0 409.475 2.366 50 0 HEAARN Cc1nc2[nH]c(NCc3ccccc3)nn2c(=O)c1CCC(=O)Nc1ccccn1 ZINC000021804005 568754430 /nfs/dbraw/zinc/75/44/30/568754430.db2.gz FAWXRUTZLHVAAJ-UHFFFAOYSA-N 0 0 403.446 2.304 50 0 HEAARN Cc1nc2[nH]c(NCc3cccs3)nn2c(=O)c1CCC(=O)Nc1nccs1 ZINC000021804450 568754533 /nfs/dbraw/zinc/75/45/33/568754533.db2.gz QDLFNIFUZKOFCL-UHFFFAOYSA-N 0 0 415.504 2.427 50 0 HEAARN Cc1cc(C)cc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCCC2)c1 ZINC000021869973 568756326 /nfs/dbraw/zinc/75/63/26/568756326.db2.gz QMQQWWAEAFGWDU-NRFANRHFSA-N 0 0 421.563 2.119 50 0 HEAARN CCCCNC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCCC1)N(C)C2=O ZINC000021875509 568756734 /nfs/dbraw/zinc/75/67/34/568756734.db2.gz HCFOZABUTBQRJM-NRFANRHFSA-N 0 0 403.527 2.096 50 0 HEAARN CCCN1C(=O)c2cc(C(=O)NC3CCCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021877663 568756881 /nfs/dbraw/zinc/75/68/81/568756881.db2.gz JRRQUHBPQCYQHQ-JOCHJYFZSA-N 0 0 415.538 2.239 50 0 HEAARN CCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)c(C)c2)cn1C ZINC000021882155 568757485 /nfs/dbraw/zinc/75/74/85/568757485.db2.gz WFPTVCJZVVKTED-UHFFFAOYSA-N 0 0 407.492 2.078 50 0 HEAARN CC(=O)NCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C(C)(C)C)C3 ZINC000021882639 568757823 /nfs/dbraw/zinc/75/78/23/568757823.db2.gz LBZZEBBZEWOBIR-CYBMUJFWSA-N 0 0 418.563 2.321 50 0 HEAARN O=C(NCc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)no1)c1ccccc1 ZINC000021886523 568758562 /nfs/dbraw/zinc/75/85/62/568758562.db2.gz JMIHOWBMDAWGNI-UHFFFAOYSA-N 0 0 412.471 2.451 50 0 HEAARN O=C(Cn1cnc2c(F)cc(Br)cc2c1=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000079072929 568758888 /nfs/dbraw/zinc/75/88/88/568758888.db2.gz BXGHUABYEXTOGP-CABCVRRESA-N 0 0 424.270 2.468 50 0 HEAARN COc1ccc(CN2CCCN(CC(=O)Nc3ccc(OC)cc3)S2(=O)=O)cc1 ZINC000021921994 568760791 /nfs/dbraw/zinc/76/07/91/568760791.db2.gz IJOBPZUDVDCPKY-UHFFFAOYSA-N 0 0 419.503 2.095 50 0 HEAARN O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NCc1ccc(OCC2CC2)nc1 ZINC000097000345 568766184 /nfs/dbraw/zinc/76/61/84/568766184.db2.gz YHJSIDHSGATLEO-UHFFFAOYSA-N 0 0 422.485 2.043 50 0 HEAARN COc1ccc(CCNC(=O)Cn2nnc(-c3ccccc3Cl)n2)cc1OC ZINC000001072726 568768306 /nfs/dbraw/zinc/76/83/06/568768306.db2.gz NDONMKLFTMFTQH-UHFFFAOYSA-N 0 0 401.854 2.370 50 0 biogenic HEAARN COc1ccccc1Cn1c(-c2ccccc2)cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000001087761 568768310 /nfs/dbraw/zinc/76/83/10/568768310.db2.gz XCZSKEBXZXYZQE-UHFFFAOYSA-N 0 0 415.453 2.410 50 0 biogenic HEAARN COc1cccc([C@@H](c2sc3ncnn3c2[O-])[NH+]2CCC3(CC2)OCCO3)c1 ZINC000022609849 568771880 /nfs/dbraw/zinc/77/18/80/568771880.db2.gz KYDIKEKJHNVPGP-HNNXBMFYSA-N 0 0 402.476 2.433 50 0 HEAARN COC(=O)c1ccccc1NC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1 ZINC000001129233 568773076 /nfs/dbraw/zinc/77/30/76/568773076.db2.gz LSXLJEHSDNTVGP-UHFFFAOYSA-N 0 0 410.455 2.332 50 0 aggregator HEAARN COc1ccc(CN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000055408539 568774350 /nfs/dbraw/zinc/77/43/50/568774350.db2.gz RSRNATSJCUOLAV-RBUKOAKNSA-N 0 0 420.918 2.363 50 0 HEAARN CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](C(=O)OC)C(C)C)nc21 ZINC000002481303 568774967 /nfs/dbraw/zinc/77/49/67/568774967.db2.gz LAPIXYVVYVHBEZ-OAHLLOKOSA-N 0 0 401.492 2.405 50 0 HEAARN CS(=O)(=O)c1ccc(CCC(=O)NCC2CCN(C(=O)c3ccoc3)CC2)cc1 ZINC000225622270 568776848 /nfs/dbraw/zinc/77/68/48/568776848.db2.gz JTOCSVSNLNIJKT-UHFFFAOYSA-N 0 0 418.515 2.284 50 0 HEAARN COc1ccc(S(=O)(=O)N[C@H]2C[C@@H]3C(=O)Nc4ccccc4N3C2)cc1Cl ZINC000225629244 568777063 /nfs/dbraw/zinc/77/70/63/568777063.db2.gz APWCXABHOGFOKW-MEDUHNTESA-N 0 0 407.879 2.227 50 0 HEAARN C[C@H](NC(=O)[C@H]1Oc2ccccc2O[C@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000055829697 568783851 /nfs/dbraw/zinc/78/38/51/568783851.db2.gz RPECIVXBHLDMFX-NJSLBKSFSA-N 0 0 404.488 2.343 50 0 HEAARN NC(=O)C1(CNC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)CCOCC1 ZINC000055993475 568784845 /nfs/dbraw/zinc/78/48/45/568784845.db2.gz MAJIUGYXCGQQJR-UHFFFAOYSA-N 0 0 415.317 2.440 50 0 HEAARN O=C1CCc2cc(S(=O)(=O)NCc3ccnc(N4CCCC4)c3)c(F)cc2N1 ZINC000056013522 568784981 /nfs/dbraw/zinc/78/49/81/568784981.db2.gz HWTACNKIYLFNFY-UHFFFAOYSA-N 0 0 404.467 2.184 50 0 HEAARN CCn1c(=O)c(C(=O)CN2c3ccccc3C[C@@H]2C)c(N)n(Cc2ccccc2)c1=O ZINC000002616667 568785718 /nfs/dbraw/zinc/78/57/18/568785718.db2.gz FQUMTJXVALPXPF-INIZCTEOSA-N 0 0 418.497 2.294 50 0 HEAARN COC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)cc1 ZINC000002618023 568786048 /nfs/dbraw/zinc/78/60/48/568786048.db2.gz DXKDCEYCTDGERG-MRXNPFEDSA-N 0 0 419.275 2.079 50 0 HEAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)cc1 ZINC000002618024 568786196 /nfs/dbraw/zinc/78/61/96/568786196.db2.gz DXKDCEYCTDGERG-INIZCTEOSA-N 0 0 419.275 2.079 50 0 HEAARN CCSc1nnc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)CC)s1 ZINC000002627367 568789641 /nfs/dbraw/zinc/78/96/41/568789641.db2.gz OEQOKTLOJQJDBP-CYBMUJFWSA-N 0 0 412.562 2.365 50 0 HEAARN NC(=O)c1c(NC(=O)COC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCCC2 ZINC000002637421 568792628 /nfs/dbraw/zinc/79/26/28/568792628.db2.gz QTINRNSSVDWPAW-AWEZNQCLSA-N 0 0 416.455 2.048 50 0 HEAARN O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)NC1CC1 ZINC000002639802 568793263 /nfs/dbraw/zinc/79/32/63/568793263.db2.gz NIKSIWAZIZDMIW-UHFFFAOYSA-N 0 0 422.532 2.282 50 0 HEAARN COCCCN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(F)cc1 ZINC000002640472 568793483 /nfs/dbraw/zinc/79/34/83/568793483.db2.gz XDSAPOZUPCQGCR-UHFFFAOYSA-N 0 0 406.479 2.442 50 0 HEAARN O=C(O[C@@H]1CCOC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000002656935 568797847 /nfs/dbraw/zinc/79/78/47/568797847.db2.gz HQESTJHDJOEQFV-CQSZACIVSA-N 0 0 401.868 2.377 50 0 HEAARN COc1ccc(Br)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 ZINC000002726273 568803935 /nfs/dbraw/zinc/80/39/35/568803935.db2.gz HIFNDXZWDKFILG-UHFFFAOYSA-N 0 0 413.293 2.078 50 0 HEAARN CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc(C)n(C)n1 ZINC000002783379 568808788 /nfs/dbraw/zinc/80/87/88/568808788.db2.gz NYKHZHVGMGGNJK-UHFFFAOYSA-N 0 0 400.464 2.466 50 0 HEAARN CC(C)CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 ZINC000056945144 568821233 /nfs/dbraw/zinc/82/12/33/568821233.db2.gz KRTQHLVIIBYGFN-FQEVSTJZSA-N 0 0 412.534 2.421 50 0 HEAARN O=C(NCCN1CCN(c2ccccc2F)CC1)C(=O)NCc1ccc(Cl)cc1 ZINC000056997968 568822990 /nfs/dbraw/zinc/82/29/90/568822990.db2.gz FNGHDFUPTFEXKE-UHFFFAOYSA-N 0 0 418.900 2.034 50 0 HEAARN COc1ccc(N2C(=O)CN(CCCc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000056998089 568823195 /nfs/dbraw/zinc/82/31/95/568823195.db2.gz XTGTUNYXCOESGO-RTWAWAEBSA-N 0 0 414.527 2.142 50 0 HEAARN CCN(C(=O)CSc1nnc(Nc2ccccc2)s1)[C@H]1CCS(=O)(=O)C1 ZINC000005843918 568825450 /nfs/dbraw/zinc/82/54/50/568825450.db2.gz VAQJAHTZJFOHJW-ZDUSSCGKSA-N 0 0 412.562 2.409 50 0 HEAARN O=C(CN1CCN(C(=O)c2cc3c(c(Cl)c2)OCO3)CC1)N1CCCCCC1 ZINC000057303654 568826430 /nfs/dbraw/zinc/82/64/30/568826430.db2.gz BPFNEAFMNSDYSW-UHFFFAOYSA-N 0 0 407.898 2.229 50 0 HEAARN Cc1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1C1CCCCC1 ZINC000005865335 568826636 /nfs/dbraw/zinc/82/66/36/568826636.db2.gz SFGCUSJPOGLBAT-UHFFFAOYSA-N 0 0 409.537 2.470 50 0 HEAARN C[C@H](Oc1nn(-c2ccccc2)cc1Cl)C(=O)N1CCN(c2ncccn2)CC1 ZINC000227152293 568828179 /nfs/dbraw/zinc/82/81/79/568828179.db2.gz VDHRSQAGMGADHQ-HNNXBMFYSA-N 0 0 412.881 2.432 50 0 HEAARN CCCCN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000002952711 568829489 /nfs/dbraw/zinc/82/94/89/568829489.db2.gz QEVVODVSZSTFIN-UHFFFAOYSA-N 0 0 409.442 2.339 50 0 HEAARN C[C@H](Oc1ccc(Br)cc1)C(=O)Nn1c(=O)c2cccnc2[nH]c1=S ZINC000002959818 568830224 /nfs/dbraw/zinc/83/02/24/568830224.db2.gz ACNIDHKAKAQMQT-VIFPVBQESA-N 0 0 421.276 2.380 50 0 HEAARN CCOc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3cccc(NC(C)=O)c3)c2=O)cc1 ZINC000002973260 568832106 /nfs/dbraw/zinc/83/21/06/568832106.db2.gz WOZLOTCDEDRXQN-UHFFFAOYSA-N 0 0 408.414 2.135 50 0 HEAARN CCN(C(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3)[C@H]1CCS(=O)(=O)C1 ZINC000005958806 568832295 /nfs/dbraw/zinc/83/22/95/568832295.db2.gz BREKQFHXTRBZTR-KRWDZBQOSA-N 0 0 419.499 2.043 50 0 HEAARN CC(C)CCN1CC(=O)N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000230081658 568834280 /nfs/dbraw/zinc/83/42/80/568834280.db2.gz XZCIXOWDCALKMF-CVEARBPZSA-N 0 0 415.353 2.309 50 0 HEAARN COCCOC(=O)c1sc2ncn(CC(=O)OC3CCCCC3)c(=O)c2c1C ZINC000001784798 568835297 /nfs/dbraw/zinc/83/52/97/568835297.db2.gz RGUHBCONTQROHI-UHFFFAOYSA-N 0 0 408.476 2.446 50 0 HEAARN CCCCn1c(=O)c2sccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O ZINC000057427268 568835799 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COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cc(C)on2)c1=O ZINC000057490688 568843996 /nfs/dbraw/zinc/84/39/96/568843996.db2.gz UQRRTXSGVBDOBM-UHFFFAOYSA-N 0 0 412.427 2.158 50 0 HEAARN O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NC1CCCC1 ZINC000057503822 568846484 /nfs/dbraw/zinc/84/64/84/568846484.db2.gz IZPDJWSSHUJHEX-UHFFFAOYSA-N 0 0 404.430 2.272 50 0 HEAARN CCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 ZINC000057504750 568846637 /nfs/dbraw/zinc/84/66/37/568846637.db2.gz XZGXGKCTBFOKBP-UHFFFAOYSA-N 0 0 401.444 2.385 50 0 HEAARN Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1C ZINC000003302574 568853068 /nfs/dbraw/zinc/85/30/68/568853068.db2.gz GOQRPMPZNOEJTH-UHFFFAOYSA-N 0 0 417.531 2.447 50 0 HEAARN CCCn1c(Cc2ccccc2)nnc1SCC(=O)NCCCN1CCCC1=O ZINC000012553356 568854612 /nfs/dbraw/zinc/85/46/12/568854612.db2.gz RDEFCUWGJCQOOC-UHFFFAOYSA-N 0 0 415.563 2.500 50 0 HEAARN COC(=O)[C@H]1CCCCN1CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000230201828 568854795 /nfs/dbraw/zinc/85/47/95/568854795.db2.gz 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CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)c1 ZINC000003246223 568867048 /nfs/dbraw/zinc/86/70/48/568867048.db2.gz XNAWLNJBHIYRBJ-IBGZPJMESA-N 0 0 416.499 2.288 50 0 HEAARN COc1ccccc1N1CCN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)CC1 ZINC000012586569 568867083 /nfs/dbraw/zinc/86/70/83/568867083.db2.gz CIFCXNQXKNHNGP-UHFFFAOYSA-N 0 0 412.881 2.351 50 0 HEAARN O=C(COC(=O)COc1cccc(Br)c1)NCc1ccc2c(c1)OCO2 ZINC000003246770 568867294 /nfs/dbraw/zinc/86/72/94/568867294.db2.gz FHXYCMZVQCHEQT-UHFFFAOYSA-N 0 0 422.231 2.416 50 0 HEAARN COC(=O)c1c(C)[nH]c(C(=O)N2CCN(CCOc3ccc(OC)cc3)CC2)c1C ZINC000012598705 568869299 /nfs/dbraw/zinc/86/92/99/568869299.db2.gz QITNDYKDOVKEQR-UHFFFAOYSA-N 0 0 415.490 2.264 50 0 HEAARN COC(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 ZINC000003267214 568869989 /nfs/dbraw/zinc/86/99/89/568869989.db2.gz VDIHIHCRROQMAZ-QFIPXVFZSA-N 0 0 407.426 2.195 50 0 HEAARN COc1cc(C(=O)NCCn2c(C)nc3ccccc32)cc(Cl)c1OCC(N)=O ZINC000012603562 568870416 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COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]3c4ccccc4C=CN32)c1 ZINC000004061643 568881372 /nfs/dbraw/zinc/88/13/72/568881372.db2.gz DYBOMRGHBDPBGX-YRPNKDGESA-N 0 0 404.422 2.185 50 0 biogenic HEAARN Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)o1 ZINC000003334530 568882534 /nfs/dbraw/zinc/88/25/34/568882534.db2.gz ICJSKRULUSOKGY-UHFFFAOYSA-N 0 0 413.293 2.497 50 0 HEAARN Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C)CC2)c2ccccc21 ZINC000263587528 568883117 /nfs/dbraw/zinc/88/31/17/568883117.db2.gz HSNIDZZPOCZPDK-SFHVURJKSA-N 0 0 400.523 2.388 50 0 HEAARN CC(C)n1c(CNC(=O)C[C@@H]2NC(=O)N(Cc3ccco3)C2=O)nc2ccccc21 ZINC000263588381 568883651 /nfs/dbraw/zinc/88/36/51/568883651.db2.gz SQTHDGQOUXAQTB-INIZCTEOSA-N 0 0 409.446 2.337 50 0 HEAARN COC(=O)c1cn(Cc2nc(-c3ccc(OC(C)C)cc3)no2)cc2c(=O)[nH]nc1-2 ZINC000263588324 568883653 /nfs/dbraw/zinc/88/36/53/568883653.db2.gz RVSLKGQSWCJCEB-UHFFFAOYSA-N 0 0 409.402 2.348 50 0 HEAARN COc1ccc(CCNC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)cc1 ZINC000003362312 568888359 /nfs/dbraw/zinc/88/83/59/568888359.db2.gz DNMSAKMMJMJUQM-NRFANRHFSA-N 0 0 415.877 2.475 50 0 HEAARN Cc1cc(NC(=O)COC(=O)[C@@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)no1 ZINC000003379092 568891988 /nfs/dbraw/zinc/89/19/88/568891988.db2.gz UXKJNERISRRKFU-LIRRHRJNSA-N 0 0 419.434 2.195 50 0 HEAARN Cc1ccc(C)c(C(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c1 ZINC000003380639 568892453 /nfs/dbraw/zinc/89/24/53/568892453.db2.gz ZSIODRWKFQOSBX-CQSZACIVSA-N 0 0 400.456 2.157 50 0 HEAARN C[C@H](NC(=O)CCSc1ccccc1Br)C(=O)N1CCOCC1 ZINC000058169175 568895885 /nfs/dbraw/zinc/89/58/85/568895885.db2.gz HHYZJMFQDSQLMG-LBPRGKRZSA-N 0 0 401.326 2.295 50 0 HEAARN COc1ccc(CNC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1 ZINC000003409224 568897634 /nfs/dbraw/zinc/89/76/34/568897634.db2.gz PZPSRYRAFVIHMM-UHFFFAOYSA-N 0 0 411.863 2.225 50 0 HEAARN C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCCc3ccccc32)C1=O ZINC000003412476 568898579 /nfs/dbraw/zinc/89/85/79/568898579.db2.gz IORWOXSWCJFYOS-HSZRJFAPSA-N 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2.218 50 0 HEAARN CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1 ZINC000008332137 568993051 /nfs/dbraw/zinc/99/30/51/568993051.db2.gz LIOUQGKBWFWFJF-OAQYLSRUSA-N 0 0 411.483 2.351 50 0 HEAARN O=C(Nc1cccc(F)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1 ZINC000015766511 568993275 /nfs/dbraw/zinc/99/32/75/568993275.db2.gz WDTAJMUNRQXUKX-GFCCVEGCSA-N 0 0 419.434 2.300 50 0 HEAARN C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(=O)Nc1ccc3c(c1)OCO3)C(=O)N2CCO ZINC000035127786 568995079 /nfs/dbraw/zinc/99/50/79/568995079.db2.gz HXFLQCKPSVNXGA-LYLBAIIYSA-N 0 0 410.426 2.087 50 0 HEAARN O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc2c(c1)OCO2 ZINC000006084514 568997072 /nfs/dbraw/zinc/99/70/72/568997072.db2.gz LFLXQROTEPVDSE-UHFFFAOYSA-N 0 0 416.499 2.449 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccccc1 ZINC000006053720 568998783 /nfs/dbraw/zinc/99/87/83/568998783.db2.gz XNFFNVFKBZBTCE-ZRDIBKRKSA-N 0 0 402.472 2.440 50 0 HEAARN COc1ccc(CNC(=O)CCc2nnc3ccc(NCc4cccnc4)nn32)cc1 ZINC000015776333 568999687 /nfs/dbraw/zinc/99/96/87/568999687.db2.gz BSVPXOXKLITWPV-UHFFFAOYSA-N 0 0 417.473 2.389 50 0 HEAARN O=C(CCc1nnc2ccc(NCc3ccc4c(c3)OCO4)nn21)N1CCCCC1 ZINC000015776607 569000079 /nfs/dbraw/zinc/00/00/79/569000079.db2.gz GYLOPDPJNCPINN-UHFFFAOYSA-N 0 0 408.462 2.410 50 0 HEAARN O=C(CCc1nnc2ccc(NCc3ccc4c(c3)OCO4)nn21)Nc1ccccn1 ZINC000015776687 569000122 /nfs/dbraw/zinc/00/01/22/569000122.db2.gz OWPQMJQOFPKHEC-UHFFFAOYSA-N 0 0 417.429 2.431 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cccnc3)CC2=O)cc1 ZINC000008405160 569001203 /nfs/dbraw/zinc/00/12/03/569001203.db2.gz DFPUJOQBSUPJKE-HNNXBMFYSA-N 0 0 416.503 2.104 50 0 HEAARN C[C@H](OC(=O)CNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000006099752 569001536 /nfs/dbraw/zinc/00/15/36/569001536.db2.gz JAAWKXCQIZGJMY-NSHDSACASA-N 0 0 404.806 2.369 50 0 HEAARN CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(C(=O)c2ccccc2)CC1 ZINC000008427717 569002101 /nfs/dbraw/zinc/00/21/01/569002101.db2.gz KNXBQQLMAHIIJS-QGZVFWFLSA-N 0 0 415.515 2.116 50 0 HEAARN NS(=O)(=O)c1cccc(N[C@@H]2CC(=O)N(c3ccccc3C(F)(F)F)C2=O)c1 ZINC000008429019 569002575 /nfs/dbraw/zinc/00/25/75/569002575.db2.gz YWHJYXHBVHLTIY-CYBMUJFWSA-N 0 0 413.377 2.097 50 0 HEAARN CN(C)c1ccc(-n2c(-c3ccccc3)cn3c4c(nc32)n(C)c(=O)n(C)c4=O)cc1 ZINC000008462579 569004326 /nfs/dbraw/zinc/00/43/26/569004326.db2.gz IXSGOKXWAAAKAJ-UHFFFAOYSA-N 0 0 414.469 2.409 50 0 HEAARN COc1ccc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1 ZINC000008468800 569004338 /nfs/dbraw/zinc/00/43/38/569004338.db2.gz YBAJQIFMJKHZTH-UHFFFAOYSA-N 0 0 417.469 2.300 50 0 HEAARN COc1ccc(-c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)cc1 ZINC000085642250 569005142 /nfs/dbraw/zinc/00/51/42/569005142.db2.gz QGEWFFFLRZYPFM-UHFFFAOYSA-N 0 0 401.444 2.433 50 0 HEAARN COc1ccc(Cc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)cc1 ZINC000085642237 569005191 /nfs/dbraw/zinc/00/51/91/569005191.db2.gz IRWJPCKVGIDIMA-UHFFFAOYSA-N 0 0 415.471 2.357 50 0 HEAARN Cc1cccc(CNC(=O)CCCn2nnc3cc(S(=O)(=O)N(C)C)ccc32)c1 ZINC000085645651 569005510 /nfs/dbraw/zinc/00/55/10/569005510.db2.gz YTRDXOZVOXNEQW-UHFFFAOYSA-N 0 0 415.519 2.087 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NC1CCCC1 ZINC000085648494 569005540 /nfs/dbraw/zinc/00/55/40/569005540.db2.gz JPJOUMSNWOMSLV-UHFFFAOYSA-N 0 0 407.540 2.301 50 0 HEAARN CN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1c[nH]c(C(=O)N2CCCCC2)c1 ZINC000085650846 569005659 /nfs/dbraw/zinc/00/56/59/569005659.db2.gz FWYQBXIZKYIYEK-UHFFFAOYSA-N 0 0 422.482 2.039 50 0 HEAARN Cc1noc(C)c1-n1nc(-c2ccc(C)c(S(=O)(=O)NC(C)C)c2)ccc1=O ZINC000085652026 569006005 /nfs/dbraw/zinc/00/60/05/569006005.db2.gz BNDLMEYWBCFKAN-UHFFFAOYSA-N 0 0 402.476 2.499 50 0 HEAARN O=C(CCn1c2ccccc2c2c1-c1nc3ccccc3c(=O)n1CC2)NCCO ZINC000085878115 569009720 /nfs/dbraw/zinc/00/97/20/569009720.db2.gz RWCCEAXUMPXMTA-UHFFFAOYSA-N 0 0 402.454 2.073 50 0 biogenic HEAARN COc1cc(C(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@@H]2C(=O)N3)cc2c1OCCO2 ZINC000085879484 569009834 /nfs/dbraw/zinc/00/98/34/569009834.db2.gz PUFXBRBUNLMIIP-MRXNPFEDSA-N 0 0 423.425 2.275 50 0 biogenic HEAARN Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(s2)CCC3)CC1 ZINC000012849430 569010332 /nfs/dbraw/zinc/01/03/32/569010332.db2.gz HOYLJIXSJFAOAE-UHFFFAOYSA-N 0 0 410.521 2.276 50 0 HEAARN COC(=O)c1sccc1S(=O)(=O)N(C)[C@H](C)c1ccc(-n2cncn2)cc1 ZINC000012851933 569010545 /nfs/dbraw/zinc/01/05/45/569010545.db2.gz NZNVZCDIHQICNF-GFCCVEGCSA-N 0 0 406.489 2.497 50 0 HEAARN O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1C[C@H]2CCC[C@@H](C1)C2=O ZINC000015822474 569010631 /nfs/dbraw/zinc/01/06/31/569010631.db2.gz OKVHVQFTUGNUFD-XYPWUTKMSA-N 0 0 406.504 2.041 50 0 HEAARN Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1C ZINC000015822315 569010827 /nfs/dbraw/zinc/01/08/27/569010827.db2.gz APUGXYVBPYLTJE-UHFFFAOYSA-N 0 0 417.487 2.202 50 0 HEAARN CCOC(=O)c1sc2nnn(C[C@H](O)COc3cc(C)ccc3C)c(=O)c2c1C ZINC000012854472 569010890 /nfs/dbraw/zinc/01/08/90/569010890.db2.gz JLAWEQRVYPMBHD-AWEZNQCLSA-N 0 0 417.487 2.395 50 0 HEAARN CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccccc1Cl 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GVCAKLNTXLVXAM-UHFFFAOYSA-N 0 0 417.874 2.450 50 0 HEAARN CC(C)[C@H](Sc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1)C(=O)NC(N)=O ZINC000012883747 569019328 /nfs/dbraw/zinc/01/93/28/569019328.db2.gz ZTURAHWLQZPLFQ-HIFRSBDPSA-N 0 0 420.539 2.467 50 0 HEAARN CC(C)Cc1cnc2c(c(=O)n(C)c(=O)n2C)c1SCC(=O)N1CCCCCC1 ZINC000015883650 569019456 /nfs/dbraw/zinc/01/94/56/569019456.db2.gz RWKFHDDRGJWXHT-UHFFFAOYSA-N 0 0 418.563 2.325 50 0 HEAARN O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 ZINC000012891668 569020052 /nfs/dbraw/zinc/02/00/52/569020052.db2.gz HIHXKPMGNHQPQF-UHFFFAOYSA-N 0 0 419.478 2.369 50 0 HEAARN CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 ZINC000012895314 569020512 /nfs/dbraw/zinc/02/05/12/569020512.db2.gz ZOZJDVUTXUKKAE-UHFFFAOYSA-N 0 0 402.817 2.230 50 0 HEAARN O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)[C@@H](Cc1ccccc1)n1cnnn1 ZINC000012905340 569021161 /nfs/dbraw/zinc/02/11/61/569021161.db2.gz NHVYCBYZLKDMRW-OAQYLSRUSA-N 0 0 418.501 2.399 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1c(C)onc1CC ZINC000012906020 569021175 /nfs/dbraw/zinc/02/11/75/569021175.db2.gz DOKWXSFHGMDOJM-UHFFFAOYSA-N 0 0 423.491 2.217 50 0 HEAARN C[C@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 ZINC000012906448 569021301 /nfs/dbraw/zinc/02/13/01/569021301.db2.gz WXYCNGCIGXQJJL-INIZCTEOSA-N 0 0 403.504 2.268 50 0 HEAARN O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 ZINC000012913359 569022033 /nfs/dbraw/zinc/02/20/33/569022033.db2.gz ZEDFNWLMBFLYFV-UHFFFAOYSA-N 0 0 402.451 2.382 50 0 HEAARN COC(=O)c1sc(S(=O)(=O)N2CCc3sccc3C2)c(C(=O)OC)c1C ZINC000012917760 569022621 /nfs/dbraw/zinc/02/26/21/569022621.db2.gz CQWIEOINMWXAHL-UHFFFAOYSA-N 0 0 415.514 2.438 50 0 HEAARN CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 ZINC000012918524 569022783 /nfs/dbraw/zinc/02/27/83/569022783.db2.gz NOOKBRYMPVHDSR-ZBEGNZNMSA-N 0 0 423.516 2.409 50 0 HEAARN COc1ccccc1CN(C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)noc1C ZINC000012919032 569022807 /nfs/dbraw/zinc/02/28/07/569022807.db2.gz MVDGXDSWHQQYGD-INIZCTEOSA-N 0 0 407.492 2.112 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)cc1 ZINC000015940411 569023922 /nfs/dbraw/zinc/02/39/22/569023922.db2.gz VZYIWZDCGRRUMF-UNOMPAQXSA-N 0 0 420.429 2.120 50 0 HEAARN COc1ccccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000015941683 569024181 /nfs/dbraw/zinc/02/41/81/569024181.db2.gz ONIUSYOLXRPFHD-UHFFFAOYSA-N 0 0 424.862 2.482 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000012932295 569024937 /nfs/dbraw/zinc/02/49/37/569024937.db2.gz BZYRSPRVXQMEMS-UHFFFAOYSA-N 0 0 408.545 2.221 50 0 HEAARN C[C@H](NC(=O)COCc1nc2ccccc2s1)c1ccc(S(N)(=O)=O)cc1 ZINC000012935534 569026636 /nfs/dbraw/zinc/02/66/36/569026636.db2.gz CYPHLWHBSJTHEG-LBPRGKRZSA-N 0 0 405.501 2.338 50 0 HEAARN Cc1cc(Cl)ccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1 ZINC000006180811 569027920 /nfs/dbraw/zinc/02/79/20/569027920.db2.gz HDCLFQNKEZCOGW-UHFFFAOYSA-N 0 0 410.879 2.499 50 0 HEAARN COCCNC(=O)CNC(=O)c1cc(-c2ccc(C)cc2)nc2c1cnn2C(C)C ZINC000012950279 569029396 /nfs/dbraw/zinc/02/93/96/569029396.db2.gz AKUFQZDAXZWGSX-UHFFFAOYSA-N 0 0 409.490 2.480 50 0 HEAARN CCOC(=O)C1CCN(Cc2nc(CC(=O)Nc3ccccc3OC)no2)CC1 ZINC000012951104 569029594 /nfs/dbraw/zinc/02/95/94/569029594.db2.gz FBXWKLZJKIUTBM-UHFFFAOYSA-N 0 0 402.451 2.035 50 0 HEAARN NS(=O)(=O)c1ccc(CCNC(=O)CCCc2nc(-c3ccccc3)no2)cc1 ZINC000016205799 569029849 /nfs/dbraw/zinc/02/98/49/569029849.db2.gz PSDZKIFCYYLLJP-UHFFFAOYSA-N 0 0 414.487 2.066 50 0 HEAARN CCCNC(=O)CN1CCN(C(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)CC1 ZINC000035307816 569030016 /nfs/dbraw/zinc/03/00/16/569030016.db2.gz FKVDEBUKAWTCMQ-UHFFFAOYSA-N 0 0 412.538 2.174 50 0 HEAARN CNc1ncc(-c2cc(C(=O)N3CCN(C)C(=O)[C@@H]3C)c3ccc(F)cc3n2)cn1 ZINC000063844273 569031222 /nfs/dbraw/zinc/03/12/22/569031222.db2.gz ZCVUISNUIIVPGU-LBPRGKRZSA-N 0 0 408.437 2.175 50 0 HEAARN O=C(CN1CCN(c2cccc(Cl)c2)C1=O)N1CC[C@H](Oc2ccncn2)C1 ZINC000575611124 569032408 /nfs/dbraw/zinc/03/24/08/569032408.db2.gz ULEHVAVMOXDXDV-INIZCTEOSA-N 0 0 401.854 2.052 50 0 HEAARN O=C(NCCC1=CCCCC1)C(=O)NC[C@](O)(c1ccccc1)C1CCOCC1 ZINC000575611904 569032453 /nfs/dbraw/zinc/03/24/53/569032453.db2.gz IBKNBHDDEDRWFR-QHCPKHFHSA-N 0 0 400.519 2.424 50 0 HEAARN CCCCn1c(=O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c([O-])[nH]c1=S ZINC000009301992 569032886 /nfs/dbraw/zinc/03/28/86/569032886.db2.gz QBOMMHAXNJNCBX-HNNXBMFYSA-N 0 0 419.503 2.352 50 0 biogenic HEAARN Cc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1 ZINC000006205011 569032968 /nfs/dbraw/zinc/03/29/68/569032968.db2.gz HQZDWAWKIUITEY-UHFFFAOYSA-N 0 0 401.440 2.432 50 0 HEAARN CN(Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F)Cc1ccccc1 ZINC000006211263 569033248 /nfs/dbraw/zinc/03/32/48/569033248.db2.gz PQBTUWGXALHNNH-UHFFFAOYSA-N 0 0 421.476 2.253 50 0 HEAARN CCC(CC)C(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1 ZINC000035376509 569034182 /nfs/dbraw/zinc/03/41/82/569034182.db2.gz DHYBUDKHYOREHV-UHFFFAOYSA-N 0 0 403.498 2.424 50 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CCOC(=O)CCC(=O)N(Cc1ccco1)Cc1ccc(OS(C)(=O)=O)cc1 ZINC000035770121 569058373 /nfs/dbraw/zinc/05/83/73/569058373.db2.gz XQLZHJRSQKJZGW-UHFFFAOYSA-N 0 0 409.460 2.490 50 0 HEAARN COc1ccc(CN(C)CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 ZINC000016554801 569058699 /nfs/dbraw/zinc/05/86/99/569058699.db2.gz HSXUKFSORIUQQN-UHFFFAOYSA-N 0 0 405.520 2.324 50 0 HEAARN COc1ccccc1C(=O)NCCC(=O)N[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1 ZINC000089374715 569058957 /nfs/dbraw/zinc/05/89/57/569058957.db2.gz OYDIDWSIVYWFPB-DYESRHJHSA-N 0 0 413.449 2.042 50 0 HEAARN COc1ccc(Cl)cc1N1CCN(c2ncc(C(=O)NCC(C)C)c(=O)[nH]2)CC1 ZINC000035781641 569059383 /nfs/dbraw/zinc/05/93/83/569059383.db2.gz FFJKEKFMXHWSOS-UHFFFAOYSA-N 0 0 419.913 2.144 50 0 HEAARN COCCNS(=O)(=O)c1cccc(C(=O)Nc2n[nH]c3c2cccc3Cl)c1 ZINC000089414724 569059549 /nfs/dbraw/zinc/05/95/49/569059549.db2.gz PXCKQKWBXANVET-UHFFFAOYSA-N 0 0 408.867 2.393 50 0 HEAARN COCCCNC(=O)CN1CCN(Cc2cnoc2-c2ccc(Cl)s2)CC1 ZINC000089410290 569059561 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COCCn1c2ccccc2n2nc(C(=O)Nc3ccc(C(=O)OC)cc3)cc2c1=O ZINC000065292448 569218296 /nfs/dbraw/zinc/21/82/96/569218296.db2.gz WPAUJSURRCMDRP-UHFFFAOYSA-N 0 0 420.425 2.335 50 0 HEAARN COc1cc(CNC(=O)Cn2ncc3c2ncnc3N2CCCCC2)cc(OC)c1 ZINC000065295065 569218807 /nfs/dbraw/zinc/21/88/07/569218807.db2.gz JRNBLERVBOPQAQ-UHFFFAOYSA-N 0 0 410.478 2.150 50 0 HEAARN C[C@H]1CCCN(c2ccn3c(nn(CC(=O)Nc4cccc(Cl)c4)c3=O)n2)C1 ZINC000065307994 569220068 /nfs/dbraw/zinc/22/00/68/569220068.db2.gz ZWTJTQMNZRQTHU-ZDUSSCGKSA-N 0 0 400.870 2.419 50 0 HEAARN CCc1nnc2nc(N3CCN(C(=O)[C@@H](C)Oc4ccccc4OC)CC3)cc(C)n12 ZINC000065311823 569221057 /nfs/dbraw/zinc/22/10/57/569221057.db2.gz WRYGMUDPWVAKMX-MRXNPFEDSA-N 0 0 424.505 2.120 50 0 HEAARN CCC(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)NCc2cccnc2)CC3)CC1 ZINC000065313376 569222476 /nfs/dbraw/zinc/22/24/76/569222476.db2.gz YVFDOCNXOFOZBR-MRXNPFEDSA-N 0 0 413.547 2.018 50 0 HEAARN COCC1CCN(C(=O)[C@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)CC1 ZINC000065314004 569223104 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C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000007538388 569247018 /nfs/dbraw/zinc/24/70/18/569247018.db2.gz FMQYAJGAZCNKLA-XJKSGUPXSA-N 0 0 420.560 2.271 50 0 HEAARN O=c1nc2n(nc1-c1ccccc1)[C@]1(CCCS(=O)(=O)C1)Nc1cc(F)ccc1-2 ZINC000170620163 569248712 /nfs/dbraw/zinc/24/87/12/569248712.db2.gz QKIVIPPBQVXYHJ-FQEVSTJZSA-N 0 0 412.446 2.398 50 0 HEAARN COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccco3)n2N)c(OC)c1 ZINC000007548910 569249002 /nfs/dbraw/zinc/24/90/02/569249002.db2.gz YGRBLRRUHQOANM-NSHDSACASA-N 0 0 403.464 2.239 50 0 HEAARN Cc1ccc(NC(=O)CSCC(=O)N2CSC[C@H]2C(=O)N2CCCC2)cc1 ZINC000071186029 569251219 /nfs/dbraw/zinc/25/12/19/569251219.db2.gz CKJASYIHACAXTA-INIZCTEOSA-N 0 0 407.561 2.191 50 0 HEAARN O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)NCCc1cccc(F)c1 ZINC000071287386 569252363 /nfs/dbraw/zinc/25/23/63/569252363.db2.gz JBOCJSFMJANJNE-UHFFFAOYSA-N 0 0 402.445 2.155 50 0 HEAARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@@H](c1ccc(S(C)(=O)=O)cc1)CC(=O)N2 ZINC000071282632 569252449 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CC(=O)N[C@H]1[C@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1Oc1ccccc1Cl ZINC000250756742 569258265 /nfs/dbraw/zinc/25/82/65/569258265.db2.gz MJADHBWXMYTWOV-LJGAWZCMSA-N 0 0 419.861 2.424 50 0 HEAARN CCOc1ccccc1-c1noc(COC(=O)CN2C(=O)c3ccccc3C2=O)n1 ZINC000014080328 569258478 /nfs/dbraw/zinc/25/84/78/569258478.db2.gz XDUAQHHNRICELW-UHFFFAOYSA-N 0 0 407.382 2.475 50 0 HEAARN C[C@@H](C(=O)Nc1cccc(Cl)c1N1CCOCC1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000014126227 569258640 /nfs/dbraw/zinc/25/86/40/569258640.db2.gz JUUMCUDGTPGNLO-SOUVJXGZSA-N 0 0 417.893 2.455 50 0 HEAARN COc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cc1S(=O)(=O)N(C)C ZINC000014493616 569260126 /nfs/dbraw/zinc/26/01/26/569260126.db2.gz CLVAFOJBFCVMLT-AWEZNQCLSA-N 0 0 421.450 2.149 50 0 HEAARN O=C(CNS(=O)(=O)Cc1ccccc1Cl)N1CCO[C@H](c2ccccc2)C1 ZINC000016847605 569265395 /nfs/dbraw/zinc/26/53/95/569265395.db2.gz CBSDPKVQGXKJOB-SFHVURJKSA-N 0 0 408.907 2.360 50 0 HEAARN CS(=O)(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1 ZINC000016850338 569265797 /nfs/dbraw/zinc/26/57/97/569265797.db2.gz WLFYGVQJCALKOB-UHFFFAOYSA-N 0 0 414.940 2.186 50 0 HEAARN Nc1sc2c(c1C(=O)OCC(=O)NC(=O)NCc1cccs1)CCSC2 ZINC000089800017 569266092 /nfs/dbraw/zinc/26/60/92/569266092.db2.gz SJBIVNYICZWAGE-UHFFFAOYSA-N 0 0 411.530 2.364 50 0 HEAARN O=C(CN1CCN(C(=O)c2cc(Br)c[nH]2)CC1)N1CCc2ccccc21 ZINC000089861258 569267266 /nfs/dbraw/zinc/26/72/66/569267266.db2.gz HMZSXHGASNCZBF-UHFFFAOYSA-N 0 0 417.307 2.124 50 0 HEAARN CN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2C1 ZINC000016916197 569267334 /nfs/dbraw/zinc/26/73/34/569267334.db2.gz IUAQWNQQIPYJOP-UHFFFAOYSA-N 0 0 406.533 2.168 50 0 HEAARN Cn1cc([C@@]2(C)NC(=O)N(CC(=O)N(Cc3ccco3)c3ccccc3)C2=O)cn1 ZINC000089914313 569268538 /nfs/dbraw/zinc/26/85/38/569268538.db2.gz DGEXIEWMXITABI-OAQYLSRUSA-N 0 0 407.430 2.014 50 0 HEAARN C[C@]1(C2CCN(C(=O)Nc3nc(-c4ccccc4)ns3)CC2)NC(=O)NC1=O ZINC000089917272 569268603 /nfs/dbraw/zinc/26/86/03/569268603.db2.gz SVVRHNZRLCDDNJ-GOSISDBHSA-N 0 0 400.464 2.047 50 0 HEAARN COc1ccccc1C1(CNS(=O)(=O)c2ccc3c(c2)OCCO3)CCOCC1 ZINC000016973058 569269621 /nfs/dbraw/zinc/26/96/21/569269621.db2.gz IWRNPMGUUKCQNV-UHFFFAOYSA-N 0 0 419.499 2.493 50 0 HEAARN CCCCS(=O)(=O)N1CCC(C(=O)NC(C)(C)C(=O)NCC2CCCC2)CC1 ZINC000089954830 569269927 /nfs/dbraw/zinc/26/99/27/569269927.db2.gz DAZQVFHDOITAOE-UHFFFAOYSA-N 0 0 415.600 2.030 50 0 HEAARN Cc1c(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c(=O)n(-c2ccccc2)n1C ZINC000016975664 569269971 /nfs/dbraw/zinc/26/99/71/569269971.db2.gz YNTXMCGYRVQMIK-UHFFFAOYSA-N 0 0 411.487 2.471 50 0 HEAARN CCOc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccc(C(C)(C)C)cc1)CC2 ZINC000016987063 569270452 /nfs/dbraw/zinc/27/04/52/569270452.db2.gz GTKXQDHGMPYVOI-UHFFFAOYSA-N 0 0 411.502 2.430 50 0 HEAARN O=C(c1ccc[nH]c1=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 ZINC000017188567 569276491 /nfs/dbraw/zinc/27/64/91/569276491.db2.gz LLZXUGPOFOUGPE-UHFFFAOYSA-N 0 0 416.286 2.241 50 0 HEAARN CC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1 ZINC000007968854 569281148 /nfs/dbraw/zinc/28/11/48/569281148.db2.gz ADMYVNYZMRSYJZ-UHFFFAOYSA-N 0 0 406.435 2.302 50 0 HEAARN CNC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000007599960 569289618 /nfs/dbraw/zinc/28/96/18/569289618.db2.gz DCVJKADFOXUHDT-UHFFFAOYSA-N 0 0 421.544 2.456 50 0 HEAARN COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N32)c1 ZINC000002157372 569290513 /nfs/dbraw/zinc/29/05/13/569290513.db2.gz JDJSWMKLKZDKIR-REWPJTCUSA-N 0 0 419.481 2.244 50 0 biogenic HEAARN CCn1c(-c2ccncc2)nnc1S(=O)(=O)[C@H](C)C(=O)N[C@H]1CCCC[C@H]1C ZINC000252549432 569294052 /nfs/dbraw/zinc/29/40/52/569294052.db2.gz RETPCJTXRDXEGH-FMKPAKJESA-N 0 0 405.524 2.217 50 0 HEAARN CC(=O)Oc1ccc(N2C(=O)C[C@H](SC(=S)N3C[C@@H](C)O[C@H](C)C3)C2=O)cc1 ZINC000252585656 569294552 /nfs/dbraw/zinc/29/45/52/569294552.db2.gz KFBDPSHKIXOSJB-HSMVNMDESA-N 0 0 422.528 2.371 50 0 HEAARN Nn1c(SCCC(=O)NC(=O)NCC(F)(F)F)nnc1-c1ccccc1Cl ZINC000170656093 569295506 /nfs/dbraw/zinc/29/55/06/569295506.db2.gz RGAMKMBSVZRCDG-UHFFFAOYSA-N 0 0 422.820 2.183 50 0 HEAARN CCNC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000007644404 569298311 /nfs/dbraw/zinc/29/83/11/569298311.db2.gz RZAGTQZAKBYPEN-GFCCVEGCSA-N 0 0 409.895 2.395 50 0 HEAARN O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)N[C@H]1CCS(=O)(=O)C1 ZINC000007654696 569299168 /nfs/dbraw/zinc/29/91/68/569299168.db2.gz LCJXDZUUQJTULW-VIFPVBQESA-N 0 0 405.856 2.154 50 0 HEAARN CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N1CCc2ccccc2C1 ZINC000007669819 569299810 /nfs/dbraw/zinc/29/98/10/569299810.db2.gz RANXROUJMYAJSH-UHFFFAOYSA-N 0 0 408.502 2.490 50 0 HEAARN Cc1ccc(NC(=O)CN(C)CC(=O)N2CCN(Cc3ccccc3F)CC2)cc1 ZINC000007676621 569300175 /nfs/dbraw/zinc/30/01/75/569300175.db2.gz VETNHDDZZTWAGI-UHFFFAOYSA-N 0 0 412.509 2.349 50 0 HEAARN CC1(C)O[C@@H]2[C@H](OCc3ccccc3)[C@@H]([C@@H]3NC(=O)[C@@H]3Oc3ccccc3)O[C@H]2O1 ZINC000252617664 569301538 /nfs/dbraw/zinc/30/15/38/569301538.db2.gz KXYQLKUVJDJTRD-QDRUEPRISA-N 0 0 411.454 2.394 50 0 HEAARN COc1ccc(OC)c(NC(=O)COC(=O)[C@H](NC(=O)c2ccco2)C(C)C)c1 ZINC000007735440 569304450 /nfs/dbraw/zinc/30/44/50/569304450.db2.gz FVZFRFBVPGONPV-GOSISDBHSA-N 0 0 404.419 2.233 50 0 HEAARN CSCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C ZINC000007813967 569312479 /nfs/dbraw/zinc/31/24/79/569312479.db2.gz GQJMKGVNOVOGIK-UHFFFAOYSA-N 0 0 402.538 2.186 50 0 HEAARN Cc1ccc(SCCNC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000007834036 569313995 /nfs/dbraw/zinc/31/39/95/569313995.db2.gz HVSSQPKUWWNBGA-UHFFFAOYSA-N 0 0 411.483 2.194 50 0 HEAARN C[C@@H](C(=O)OC(C)(C)C)N1CCC[C@H]1COC(=O)C1CCN(C(=O)N(C)C)CC1 ZINC000252674775 569319538 /nfs/dbraw/zinc/31/95/38/569319538.db2.gz SNDKSZWBFBQEFB-RDJZCZTQSA-N 0 0 411.543 2.118 50 0 HEAARN CCOC(=O)C1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)c2ccccc2O1 ZINC000003214540 569323113 /nfs/dbraw/zinc/32/31/13/569323113.db2.gz KDGNLQHPMZFOJJ-UHFFFAOYSA-N 0 0 400.456 2.275 50 0 HEAARN COCCNC(=O)c1ccccc1NC(=O)CCN1c2ccccc2O[C@@H](C)C1=O ZINC000027455591 569324647 /nfs/dbraw/zinc/32/46/47/569324647.db2.gz KUXJFOFGFBBHSZ-HNNXBMFYSA-N 0 0 411.458 2.206 50 0 HEAARN C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000003982474 569356876 /nfs/dbraw/zinc/35/68/76/569356876.db2.gz PGQOWJBTWKJAQR-YVEDNZMPSA-N 0 0 419.518 2.159 50 0 biogenic HEAARN Nc1ncnc2nc(Sc3cc4c(cc3I)OCO4)[nH]c21 ZINC000035968809 569357941 /nfs/dbraw/zinc/35/79/41/569357941.db2.gz BFOWGJNWQLLISB-UHFFFAOYSA-N 0 0 413.200 2.420 50 0 HEAARN O=C(c1ccccc1)N1CC[C@@H](CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)C1 ZINC000253398472 569365469 /nfs/dbraw/zinc/36/54/69/569365469.db2.gz VVJOTQQUYNXTBI-WAIKUNEKSA-N 0 0 405.454 2.379 50 0 HEAARN O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)N1CCSCC1 ZINC000253404278 569365934 /nfs/dbraw/zinc/36/59/34/569365934.db2.gz QWMPHLBSPWAUBK-MRXNPFEDSA-N 0 0 407.923 2.456 50 0 HEAARN CCOc1ccccc1[C@@H](CC(=O)NCc1noc(C(F)(F)F)n1)NC(C)=O ZINC000253420731 569367979 /nfs/dbraw/zinc/36/79/79/569367979.db2.gz CMKGYOAKLFTCTO-GFCCVEGCSA-N 0 0 400.357 2.371 50 0 HEAARN CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000253427047 569368271 /nfs/dbraw/zinc/36/82/71/569368271.db2.gz VKJYBAMIZCAVCD-CHWSQXEVSA-N 0 0 423.560 2.176 50 0 HEAARN CCOc1ccccc1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(OC)cc2)n1 ZINC000253430148 569368801 /nfs/dbraw/zinc/36/88/01/569368801.db2.gz DRNBSKVYNGIEIO-UHFFFAOYSA-N 0 0 417.443 2.329 50 0 HEAARN O=C(C1=C2C(O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2C=CC=NN12)c1ccccc1 ZINC000253486978 569381714 /nfs/dbraw/zinc/38/17/14/569381714.db2.gz BUWQZFHYJRCEMK-QLIIJSOBSA-N 0 0 415.405 2.012 50 0 HEAARN CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000253496612 569382002 /nfs/dbraw/zinc/38/20/02/569382002.db2.gz WYFAHGSWRWURCA-LLVKDONJSA-N 0 0 403.387 2.431 50 0 HEAARN CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000253496613 569382033 /nfs/dbraw/zinc/38/20/33/569382033.db2.gz WYFAHGSWRWURCA-NSHDSACASA-N 0 0 403.387 2.431 50 0 HEAARN C[C@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C1 ZINC000002360872 569386408 /nfs/dbraw/zinc/38/64/08/569386408.db2.gz JDULCTZIBSYMEN-KRWDZBQOSA-N 0 0 409.534 2.298 50 0 HEAARN Cc1ccc(Cc2nn3c(=O)/c(=C/C4=Cc5ccccc5OC4)sc3nc2=O)cc1 ZINC000002417056 569397452 /nfs/dbraw/zinc/39/74/52/569397452.db2.gz VKNIVKGYRUDMME-NDENLUEZSA-N 0 0 415.474 2.386 50 0 HEAARN COc1ccc(-c2c3c(cn2-c2ccc4c(c2)OCCO4)n(C)c(=O)n(C)c3=O)cc1 ZINC000002422661 569398253 /nfs/dbraw/zinc/39/82/53/569398253.db2.gz YPBJPYCBXLCLJU-UHFFFAOYSA-N 0 0 419.437 2.475 50 0 HEAARN Cn1c2nc(Sc3ccccc3N)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000002441693 569400731 /nfs/dbraw/zinc/40/07/31/569400731.db2.gz OAVCNURLWMWPQF-UHFFFAOYSA-N 0 0 411.462 2.355 50 0 HEAARN COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@@H]1c1ccncc1 ZINC000037866388 569403320 /nfs/dbraw/zinc/40/33/20/569403320.db2.gz YMNPOUCSDZJTIL-SFHVURJKSA-N 0 0 403.438 2.468 50 0 HEAARN O=C(NCC1CCCCC1)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O ZINC000012823968 569404004 /nfs/dbraw/zinc/40/40/04/569404004.db2.gz DPADOBCVSQCEFT-UHFFFAOYSA-N 0 0 413.518 2.315 50 0 HEAARN COc1ccc(OC)c(NC(=O)CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)c1 ZINC000012895420 569404675 /nfs/dbraw/zinc/40/46/75/569404675.db2.gz YMFHHUUOXGDAGM-SFHVURJKSA-N 0 0 409.442 2.294 50 0 biogenic HEAARN Cc1ccccc1N1CCN(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)CC1 ZINC000013056941 569408274 /nfs/dbraw/zinc/40/82/74/569408274.db2.gz BDJJZGJOMGCVDG-UHFFFAOYSA-N 0 0 416.547 2.006 50 0 HEAARN COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)o1 ZINC000002457004 569412368 /nfs/dbraw/zinc/41/23/68/569412368.db2.gz XJSRTQUZHVMKGP-UHFFFAOYSA-N 0 0 408.480 2.422 50 0 HEAARN CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCOC(C)=O)cc2)cc1 ZINC000328592224 569415327 /nfs/dbraw/zinc/41/53/27/569415327.db2.gz RSUFWWKRAZLHKO-UHFFFAOYSA-N 0 0 406.460 2.179 50 0 HEAARN O=C(NCCNc1nnnn1-c1ccccc1)c1ccc(OC[C@H]2CCCO2)cc1 ZINC000078743559 569420220 /nfs/dbraw/zinc/42/02/20/569420220.db2.gz BUEHFTOBCMALGS-LJQANCHMSA-N 0 0 408.462 2.062 50 0 HEAARN C[C@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(Cc2noc(C(C)(C)C)n2)CC1 ZINC000078822197 569420662 /nfs/dbraw/zinc/42/06/62/569420662.db2.gz BJRRPBHDWGNVQX-OAHLLOKOSA-N 0 0 420.558 2.032 50 0 HEAARN CN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCC[C@@H]1S(C)(=O)=O ZINC000078879511 569421491 /nfs/dbraw/zinc/42/14/91/569421491.db2.gz PGMCTRASRLTYTJ-HOTGVXAUSA-N 0 0 402.557 2.448 50 0 HEAARN CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc3c(c2)OC[C@H]3O)c1 ZINC000079016384 569423952 /nfs/dbraw/zinc/42/39/52/569423952.db2.gz FLIRWJFGAVFXIL-GOSISDBHSA-N 0 0 420.487 2.160 50 0 HEAARN COCc1nc2sc(C(=O)NC[C@@H](CO)Cc3ccccn3)c(C)c2c(OC)n1 ZINC000079018816 569424162 /nfs/dbraw/zinc/42/41/62/569424162.db2.gz LAWAUCGREZMLSK-ZDUSSCGKSA-N 0 0 416.503 2.131 50 0 HEAARN CCn1c(CN2C[C@H]3CCC[C@@H]32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000079051885 569425564 /nfs/dbraw/zinc/42/55/64/569425564.db2.gz KRKLXDSQEKLMJO-QAPCUYQASA-N 0 0 404.536 2.061 50 0 HEAARN CCOC(=O)c1c(NC(=O)CSc2nccn2C)cc(OC)c(OC)c1OC ZINC000079057624 569426063 /nfs/dbraw/zinc/42/60/63/569426063.db2.gz ODZLYVKGYWGSTD-UHFFFAOYSA-N 0 0 409.464 2.353 50 0 HEAARN COC(=O)C[C@@H](NS(=O)(=O)c1cc(OC)c(OC)cc1Br)C1CC1 ZINC000079061058 569426321 /nfs/dbraw/zinc/42/63/21/569426321.db2.gz UDUVHTRVNARBJA-LLVKDONJSA-N 0 0 422.297 2.086 50 0 HEAARN C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCOc3cccc(F)c32)C1=O ZINC000079103212 569427587 /nfs/dbraw/zinc/42/75/87/569427587.db2.gz YNICOTNGZGQAGC-HXUWFJFHSA-N 0 0 401.369 2.157 50 0 HEAARN COc1cccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)c1 ZINC000079112505 569428220 /nfs/dbraw/zinc/42/82/20/569428220.db2.gz WSFJCEBLHRSBBZ-GOSISDBHSA-N 0 0 423.516 2.177 50 0 HEAARN COc1ccc(C2=N[C@]3(c4c[nH]c5ccccc54)C(=O)N(C)C(=O)N(C)C3=NN2)cc1 ZINC000019703369 569428735 /nfs/dbraw/zinc/42/87/35/569428735.db2.gz KLJVCKUFWMTTSL-QFIPXVFZSA-N 0 0 416.441 2.259 50 0 biogenic HEAARN Cn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)NCCN2CCOCC2)c1=O ZINC000019862587 569431573 /nfs/dbraw/zinc/43/15/73/569431573.db2.gz YKIMCKYXRJIVTM-UHFFFAOYSA-N 0 0 418.497 2.176 50 0 HEAARN Cc1cccc(-c2noc(CCC(=O)NCCn3[nH]c(=O)c4ccccc4c3=O)n2)c1 ZINC000670472044 571053330 /nfs/dbraw/zinc/05/33/30/571053330.db2.gz JNYZTVWQDLORIH-UHFFFAOYSA-N 0 0 419.441 2.210 50 0 HEAARN CCOc1ccc(-n2ccn(CC(=O)Nc3cccnc3Cl)c(=O)c2=O)cc1 ZINC000067256187 571056154 /nfs/dbraw/zinc/05/61/54/571056154.db2.gz BEWMKGROODPSLF-UHFFFAOYSA-N 0 0 400.822 2.085 50 0 HEAARN CCOc1ccccc1-n1ccn(CC(=O)N[C@H](C)c2ccc(OC)cc2)c(=O)c1=O ZINC000067256811 571056380 /nfs/dbraw/zinc/05/63/80/571056380.db2.gz PQVSLFNDHFGWLE-MRXNPFEDSA-N 0 0 423.469 2.284 50 0 HEAARN CCC1(CC)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O ZINC000008503697 571062911 /nfs/dbraw/zinc/06/29/11/571062911.db2.gz ZJORECPSAMTYNE-UHFFFAOYSA-N 0 0 412.446 2.259 50 0 HEAARN CCOC(=O)C1=C(CN2CCCC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286673 571065076 /nfs/dbraw/zinc/06/50/76/571065076.db2.gz NXIOEXSOHOZZLO-IBGZPJMESA-N 0 0 403.479 2.361 50 0 HEAARN O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@@H]2C[C@H]2c2cccs2)CC1 ZINC000038730558 571075143 /nfs/dbraw/zinc/07/51/43/571075143.db2.gz WFWTXIJDADDMDX-IAGOWNOFSA-N 0 0 407.499 2.417 50 0 HEAARN CCOC(=O)N1CCc2nn(CC(=O)Nc3ccc(OC)c(Cl)c3)c(=O)cc2C1 ZINC000067318977 571076599 /nfs/dbraw/zinc/07/65/99/571076599.db2.gz NPXOOFMIVXIAOF-UHFFFAOYSA-N 0 0 420.853 2.059 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)cc1 ZINC000067320428 571077230 /nfs/dbraw/zinc/07/72/30/571077230.db2.gz GNFZATGXDYFJNS-UHFFFAOYSA-N 0 0 410.405 2.044 50 0 HEAARN O=C(Cc1csc(NC(=O)c2cnccn2)n1)NCCOc1ccc(F)cc1 ZINC000038740138 571077637 /nfs/dbraw/zinc/07/76/37/571077637.db2.gz HXXKZYGPDGLSBR-UHFFFAOYSA-N 0 0 401.423 2.062 50 0 HEAARN Cc1c(C(=O)Nc2ccccc2F)nnn1CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000067322561 571078338 /nfs/dbraw/zinc/07/83/38/571078338.db2.gz WCLUDMOPKNGOII-UHFFFAOYSA-N 0 0 411.393 2.388 50 0 HEAARN COc1ccc(OC)c(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)c1 ZINC000008588946 571084911 /nfs/dbraw/zinc/08/49/11/571084911.db2.gz CRXGNSACHONAMB-UHFFFAOYSA-N 0 0 420.469 2.415 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 ZINC000038834500 571085526 /nfs/dbraw/zinc/08/55/26/571085526.db2.gz LOXUMUITOZVWMD-GOSISDBHSA-N 0 0 418.471 2.337 50 0 HEAARN COc1ccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)c(OC)c1 ZINC000008595347 571087480 /nfs/dbraw/zinc/08/74/80/571087480.db2.gz NOXBODJGVNRHTP-UHFFFAOYSA-N 0 0 424.461 2.385 50 0 HEAARN COC(=O)c1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1 ZINC000008602080 571090481 /nfs/dbraw/zinc/09/04/81/571090481.db2.gz HCDFGUSHQDAYBX-UHFFFAOYSA-N 0 0 420.425 2.229 50 0 HEAARN O=C1C[C@H](CNS(=O)(=O)c2ccc(-c3nnc(C4CC4)o3)o2)CN1C1CCCC1 ZINC000670472536 571094402 /nfs/dbraw/zinc/09/44/02/571094402.db2.gz HUFBKQPRMRNRBW-GFCCVEGCSA-N 0 0 420.491 2.276 50 0 HEAARN CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O ZINC000008624332 571096949 /nfs/dbraw/zinc/09/69/49/571096949.db2.gz SCCLSJBMIHRBAX-YKSBVNFPSA-N 0 0 419.481 2.087 50 0 HEAARN Cc1ccc([C@]2(C)NC(=O)N(CC(=O)NC(=O)N[C@H]3CCCC[C@@H]3C)C2=O)cc1 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/nfs/dbraw/zinc/24/09/35/571240935.db2.gz MVRKGCOMAGBASS-UHFFFAOYSA-N 0 0 424.438 2.102 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)cc1 ZINC000009254975 571243279 /nfs/dbraw/zinc/24/32/79/571243279.db2.gz NHKPQPCNYPXMSO-UHFFFAOYSA-N 0 0 424.862 2.132 50 0 HEAARN CCn1c2ccc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2[nH]c(=O)c1=O ZINC000009255789 571243519 /nfs/dbraw/zinc/24/35/19/571243519.db2.gz IXAYYZFLPRCKGK-KRWDZBQOSA-N 0 0 421.453 2.458 50 0 HEAARN Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1nncs1 ZINC000009289816 571245517 /nfs/dbraw/zinc/24/55/17/571245517.db2.gz VUQKIJMBXSJDAY-UHFFFAOYSA-N 0 0 423.911 2.232 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccn3)C2)cc1 ZINC000009303326 571246180 /nfs/dbraw/zinc/24/61/80/571246180.db2.gz CLOLKLCQTJLZQN-HNNXBMFYSA-N 0 0 402.476 2.079 50 0 HEAARN CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nncs1 ZINC000009303778 571246293 /nfs/dbraw/zinc/24/62/93/571246293.db2.gz TZMPGUNUTGRBLK-UHFFFAOYSA-N 0 0 406.493 2.468 50 0 HEAARN O=C1CCC(=O)N1CCN1C(=O)S[C@@H](Nc2ccc(Br)cc2)C1=O ZINC000009338846 571249630 /nfs/dbraw/zinc/24/96/30/571249630.db2.gz BTTQBPHFRIIDDH-CYBMUJFWSA-N 0 0 412.265 2.032 50 0 HEAARN O=C(Nc1ccncc1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009341680 571249899 /nfs/dbraw/zinc/24/98/99/571249899.db2.gz WQNFKTDWAUDWGG-GFCCVEGCSA-N 0 0 403.489 2.126 50 0 HEAARN O=CN1CCN(C(=O)CCN2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc32)CC1 ZINC000009355600 571250982 /nfs/dbraw/zinc/25/09/82/571250982.db2.gz SDPVJLGPOSYHLI-QHCPKHFHSA-N 0 0 416.481 2.404 50 0 HEAARN CCOc1ccc(-n2nnc3c2ncn(CC(=O)Nc2cccc(OC)c2)c3=O)cc1 ZINC000009412832 571255954 /nfs/dbraw/zinc/25/59/54/571255954.db2.gz GYQOQRYUHGNEPS-UHFFFAOYSA-N 0 0 420.429 2.023 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1 ZINC000009416513 571256265 /nfs/dbraw/zinc/25/62/65/571256265.db2.gz ONTUQODCBOETGI-UHFFFAOYSA-N 0 0 420.404 2.318 50 0 HEAARN COC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 ZINC000009416508 571256278 /nfs/dbraw/zinc/25/62/78/571256278.db2.gz TYEMUYOJOKFWFW-UHFFFAOYSA-N 0 0 421.388 2.147 50 0 HEAARN COc1ccc(CCNC(=O)CSc2nc(Cl)nc3[nH]cnc32)cc1OC ZINC000009421390 571257105 /nfs/dbraw/zinc/25/71/05/571257105.db2.gz BYEMAVGQHFQMAH-UHFFFAOYSA-N 0 0 407.883 2.475 50 0 HEAARN O=S1(=O)C[C@H](NC(=S)Nc2ccccc2)[C@@H](NC(=S)Nc2ccccc2)C1 ZINC000009440836 571259068 /nfs/dbraw/zinc/25/90/68/571259068.db2.gz OTOHOYPLPFIQHL-HOTGVXAUSA-N 0 0 420.585 2.125 50 0 HEAARN NS(=O)(=O)c1ccc(CCNC(=O)c2cc3c(nc4sccn34)s2)cc1 ZINC000009459839 571260251 /nfs/dbraw/zinc/26/02/51/571260251.db2.gz LUZDUCPITBRSAA-UHFFFAOYSA-N 0 0 406.514 2.230 50 0 HEAARN Cn1nc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccccc2c1=O ZINC000009478093 571261914 /nfs/dbraw/zinc/26/19/14/571261914.db2.gz OCZOYZSNXPWLGR-CQSZACIVSA-N 0 0 406.442 2.095 50 0 HEAARN Cc1ccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)cc1 ZINC000009517158 571265208 /nfs/dbraw/zinc/26/52/08/571265208.db2.gz IBGZECLZJGGTBV-SFHVURJKSA-N 0 0 407.517 2.477 50 0 HEAARN CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)CC1 ZINC000009532526 571267022 /nfs/dbraw/zinc/26/70/22/571267022.db2.gz CFMYNUAURBCEHB-INIZCTEOSA-N 0 0 423.535 2.022 50 0 HEAARN CCSc1nnc(NC(=O)[C@H](C)n2nc(-n3nc(C)cc3C)ccc2=O)s1 ZINC000070655941 571271709 /nfs/dbraw/zinc/27/17/09/571271709.db2.gz XKRXHIKSTWSNJJ-NSHDSACASA-N 0 0 405.509 2.209 50 0 HEAARN Cc1cc(C)n(-c2cc(N3CCC[C@H](C(=O)N=c4[nH]c5ccccc5[nH]4)C3)ncn2)n1 ZINC000070656074 571271747 /nfs/dbraw/zinc/27/17/47/571271747.db2.gz DQMBAJKXEGTYRP-INIZCTEOSA-N 0 0 416.489 2.432 50 0 HEAARN CCc1cc(=O)n(CC(=O)Nc2cc(OC)ccc2OC)c(-n2nc(C)cc2C)n1 ZINC000009623214 571274348 /nfs/dbraw/zinc/27/43/48/571274348.db2.gz QEHXJXJLIVAENS-UHFFFAOYSA-N 0 0 411.462 2.264 50 0 HEAARN Cn1cc(C(=O)NCCCc2ccccc2)c2[nH]c(=O)n(-c3ccccc3)c(=O)c21 ZINC000009659545 571276869 /nfs/dbraw/zinc/27/68/69/571276869.db2.gz PMLWVPFRWWJYSF-UHFFFAOYSA-N 0 0 402.454 2.380 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccccc3)CC2)cc1 ZINC000009676716 571279085 /nfs/dbraw/zinc/27/90/85/571279085.db2.gz GTBFHEIKSBFSIS-UHFFFAOYSA-N 0 0 404.488 2.044 50 0 HEAARN COc1cc2nc(SCC(=O)Nc3cc(C)[nH]n3)n3nc(C)nc3c2cc1OC ZINC000009679698 571279228 /nfs/dbraw/zinc/27/92/28/571279228.db2.gz HSIBFLQMWAAAMP-UHFFFAOYSA-N 0 0 413.463 2.365 50 0 HEAARN Cc1cc(-n2c(C)cc(C(=O)CSc3n[nH]c(=O)n3C[C@@H]3CCCO3)c2C)no1 ZINC000009690061 571280303 /nfs/dbraw/zinc/28/03/03/571280303.db2.gz BRXRHMKRAPAXQF-AWEZNQCLSA-N 0 0 417.491 2.429 50 0 HEAARN Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2nc3ccccc3s2)cc1 ZINC000009711927 571281186 /nfs/dbraw/zinc/28/11/86/571281186.db2.gz VEMPBMZPJDCQKP-UHFFFAOYSA-N 0 0 419.484 2.065 50 0 HEAARN Cn1c2ccsc2c(=O)n(CC2CCC(C(=O)NCc3ccco3)CC2)c1=O ZINC000009725891 571282301 /nfs/dbraw/zinc/28/23/01/571282301.db2.gz ZZNNZNHWWUVDME-UHFFFAOYSA-N 0 0 401.488 2.478 50 0 HEAARN COc1ccccc1CNC(=O)Cn1nc(C)n2nc(-c3ccccc3)cc2c1=O ZINC000009727673 571282554 /nfs/dbraw/zinc/28/25/54/571282554.db2.gz XSCFGDDXXVPBQQ-UHFFFAOYSA-N 0 0 403.442 2.191 50 0 HEAARN COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(C)cc4)nc(C)n3n2)cc1 ZINC000009727828 571282591 /nfs/dbraw/zinc/28/25/91/571282591.db2.gz KKYMVSWSQWTYJR-UHFFFAOYSA-N 0 0 417.469 2.500 50 0 HEAARN C[C@H]1Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2NC1=O ZINC000009727832 571282609 /nfs/dbraw/zinc/28/26/09/571282609.db2.gz QCARYYOPDOJBBH-OLZOCXBDSA-N 0 0 423.425 2.169 50 0 HEAARN CC(C)(C)OC(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1 ZINC000009740310 571283356 /nfs/dbraw/zinc/28/33/56/571283356.db2.gz RDTQGAJSNGCWPM-UHFFFAOYSA-N 0 0 405.470 2.396 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCCC(C)C ZINC000009741913 571283597 /nfs/dbraw/zinc/28/35/97/571283597.db2.gz VSKIHNWTLZMGJM-FQEVSTJZSA-N 0 0 421.563 2.301 50 0 HEAARN O=C(CCC(=O)N1CCN(C(=O)c2cccs2)CC1)N1CCC(c2ccccc2)=N1 ZINC000009765926 571284922 /nfs/dbraw/zinc/28/49/22/571284922.db2.gz QUZQPTRBQRMRFY-UHFFFAOYSA-N 0 0 424.526 2.449 50 0 HEAARN C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1 ZINC000009787542 571285402 /nfs/dbraw/zinc/28/54/02/571285402.db2.gz QIDUIEJJAWNWRW-CQSZACIVSA-N 0 0 415.471 2.076 50 0 HEAARN O=C(CSc1nnnn1C[C@H]1CCCO1)N1CCC(Cc2ccccc2)CC1 ZINC000009836782 571287891 /nfs/dbraw/zinc/28/78/91/571287891.db2.gz RPRVTHLFNMETRV-GOSISDBHSA-N 0 0 401.536 2.426 50 0 HEAARN CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccs3)n2)cc1 ZINC000009844803 571288050 /nfs/dbraw/zinc/28/80/50/571288050.db2.gz SPBGPANXAJXMMS-UHFFFAOYSA-N 0 0 405.501 2.349 50 0 HEAARN CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1C ZINC000009877947 571289336 /nfs/dbraw/zinc/28/93/36/571289336.db2.gz CDBJCTSOOJLNAU-UHFFFAOYSA-N 0 0 401.452 2.171 50 0 HEAARN CSc1ccccc1NC(=O)CSc1nnc(-c2nonc2NC(C)=O)n1C ZINC000009878270 571289381 /nfs/dbraw/zinc/28/93/81/571289381.db2.gz FPQGOCCEWFFQHJ-UHFFFAOYSA-N 0 0 419.492 2.276 50 0 HEAARN Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C ZINC000009951571 571291518 /nfs/dbraw/zinc/29/15/18/571291518.db2.gz ZGVKVBARMJIZKM-LLVKDONJSA-N 0 0 421.504 2.150 50 0 HEAARN C[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000071328828 571292647 /nfs/dbraw/zinc/29/26/47/571292647.db2.gz DMVXYOJIGMVVLU-CQSZACIVSA-N 0 0 414.437 2.413 50 0 HEAARN C[C@@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)NCc1ccccc1Cl ZINC000071335619 571292916 /nfs/dbraw/zinc/29/29/16/571292916.db2.gz WSTXQDYRUOCBQW-OAHLLOKOSA-N 0 0 401.898 2.272 50 0 HEAARN COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc2c3ccccc3[nH]c2n1 ZINC000010007715 571294029 /nfs/dbraw/zinc/29/40/29/571294029.db2.gz YIDJFHNVSDGZID-MRXNPFEDSA-N 0 0 421.482 2.499 50 0 HEAARN Cn1nnnc1-c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000010084446 571294855 /nfs/dbraw/zinc/29/48/55/571294855.db2.gz FWKWPIDKQNGGIT-UHFFFAOYSA-N 0 0 405.867 2.333 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2cccc(F)c2)CC1 ZINC000010101798 571294960 /nfs/dbraw/zinc/29/49/60/571294960.db2.gz ONQNIQCOKDTJKP-UHFFFAOYSA-N 0 0 409.483 2.190 50 0 HEAARN Cc1cn2c3c(nc2n1-c1ccccc1N)n(C)c(=O)n(Cc1ccc(C)cc1)c3=O ZINC000010233436 571297656 /nfs/dbraw/zinc/29/76/56/571297656.db2.gz DKLKZJZWPYXRSO-UHFFFAOYSA-N 0 0 414.469 2.386 50 0 HEAARN CCCN(C(=O)CSc1nnc(-c2cccc(C)c2)n1C)[C@@H]1CCS(=O)(=O)C1 ZINC000010240909 571297918 /nfs/dbraw/zinc/29/79/18/571297918.db2.gz VIKRWTZBTKNOJA-MRXNPFEDSA-N 0 0 422.576 2.308 50 0 HEAARN COc1ccc(C(=O)Nn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)cc1OC ZINC000010251426 571298220 /nfs/dbraw/zinc/29/82/20/571298220.db2.gz ZVDZHCZYYCNFLL-UHFFFAOYSA-N 0 0 405.414 2.292 50 0 HEAARN COc1ccc(NC(=O)Cn2ccn(-c3cc(C)cc(C)c3)c(=O)c2=O)cc1OC ZINC000010272852 571299008 /nfs/dbraw/zinc/29/90/08/571299008.db2.gz MVBGFMCKJSGJQB-UHFFFAOYSA-N 0 0 409.442 2.272 50 0 HEAARN Cc1noc(-c2ccnc(-n3cnc(C(=O)NCc4ccc5c(c4)OCO5)c3)c2)n1 ZINC000071768366 571299804 /nfs/dbraw/zinc/29/98/04/571299804.db2.gz KLJDTSDBAXZSDE-UHFFFAOYSA-N 0 0 404.386 2.284 50 0 HEAARN O=S(=O)(NC1CCN(C[C@@H](O)c2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1 ZINC000071810520 571301861 /nfs/dbraw/zinc/30/18/61/571301861.db2.gz YPOMGDULXKDLQX-GOSISDBHSA-N 0 0 422.478 2.031 50 0 HEAARN COCCCN(CCCOc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000010503388 571303859 /nfs/dbraw/zinc/30/38/59/571303859.db2.gz MJLJFUHPXZMUSF-UHFFFAOYSA-N 0 0 404.511 2.087 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)NCC(=O)Nc3nc4ccccc4s3)CC2=O)cc1 ZINC000031815849 571309088 /nfs/dbraw/zinc/30/90/88/571309088.db2.gz RZQGVBCYQCVOEB-CYBMUJFWSA-N 0 0 424.482 2.413 50 0 HEAARN CS(=O)(=O)c1ccc2nc(NC(=O)c3coc(NC(=O)C4CC4)n3)sc2c1 ZINC000077099830 571311086 /nfs/dbraw/zinc/31/10/86/571311086.db2.gz RZVBNXUHUVLXHT-UHFFFAOYSA-N 0 0 406.445 2.289 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)CCCn2nc(C)n3c4ccoc4cc3c2=O)C1 ZINC000020866339 571314845 /nfs/dbraw/zinc/31/48/45/571314845.db2.gz WBCKQWVUOGTRRI-HNNXBMFYSA-N 0 0 414.462 2.133 50 0 HEAARN O=C(NC[C@H]1CCCO1)c1cc2n(n1)CCCN(Cc1ccc(Cl)cc1)C2=O ZINC000021933965 571315169 /nfs/dbraw/zinc/31/51/69/571315169.db2.gz CMLRYIWFEGPZAG-MRXNPFEDSA-N 0 0 402.882 2.491 50 0 HEAARN CCOC(=O)CCC(=O)N1CCC2(CC1)SCC(=O)N2c1cccc(OC)c1 ZINC000034927332 571316693 /nfs/dbraw/zinc/31/66/93/571316693.db2.gz BDBVYNIDKFJNKS-UHFFFAOYSA-N 0 0 406.504 2.437 50 0 HEAARN O=C(CC[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)NCCCn1cccn1 ZINC000581774030 1078748018 /nfs/dbraw/zinc/74/80/18/1078748018.db2.gz GPXQDORMRXAFQI-SFHVURJKSA-N 0 0 404.536 2.271 50 0 HEAARN CCN1CCN(C(=O)CCC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 ZINC000581774222 1078748369 /nfs/dbraw/zinc/74/83/69/1078748369.db2.gz NWLUPFDQSCYCGO-UHFFFAOYSA-N 0 0 407.580 2.340 50 0 HEAARN Cn1ncc(N2CCC(C(=O)N3CCn4cccc4[C@H]3c3ccccc3)CC2)cc1=O ZINC000581778825 1078758635 /nfs/dbraw/zinc/75/86/35/1078758635.db2.gz KNWRUTPXGDOQHU-HSZRJFAPSA-N 0 0 417.513 2.430 50 0 HEAARN O=C(c1ccccn1)N1CC(Oc2ccccc2-c2nc(-c3cnccn3)no2)C1 ZINC000581784694 1078764193 /nfs/dbraw/zinc/76/41/93/1078764193.db2.gz FHTIHKCGTZJJNU-UHFFFAOYSA-N 0 0 400.398 2.492 50 0 HEAARN CN(Cc1ccccc1)C(=O)CCc1nc([C@H]2CCCN2C(=O)c2cnccn2)no1 ZINC000581784700 1078764201 /nfs/dbraw/zinc/76/42/01/1078764201.db2.gz GFYJKCWNZACGQM-GOSISDBHSA-N 0 0 420.473 2.428 50 0 HEAARN CCNC(=O)N1CCC[C@@H]1c1noc(CCC(=O)NCCc2ccc(F)cc2)n1 ZINC000581785979 1078765568 /nfs/dbraw/zinc/76/55/68/1078765568.db2.gz OIQTXMKWKDHFFC-MRXNPFEDSA-N 0 0 403.458 2.367 50 0 HEAARN O=S(=O)(c1ccccc1)N1CCC(N2C[C@H](OCC3CC3)C23CCOCC3)CC1 ZINC000581801927 1078771119 /nfs/dbraw/zinc/77/11/19/1078771119.db2.gz BCRPKWOHTDMIID-NRFANRHFSA-N 0 0 420.575 2.500 50 0 HEAARN CCN1C(=O)[C@@H]2CC3(CN2C1=O)CCN(C(=O)c1cc2cc(OC)ccc2[nH]1)CC3 ZINC000581802950 1078773052 /nfs/dbraw/zinc/77/30/52/1078773052.db2.gz AYWDFZQVCDJFEN-SFHVURJKSA-N 0 0 410.474 2.455 50 0 HEAARN CCn1cc(S(=O)(=O)N2CC[C@H](Oc3ccccc3-c3nc(C)no3)C2)cn1 ZINC000581790072 1078773604 /nfs/dbraw/zinc/77/36/04/1078773604.db2.gz IWYMJUYZUZOTAI-AWEZNQCLSA-N 0 0 403.464 2.103 50 0 HEAARN COc1ccc(C(=O)N2CCc3c(c(-c4nncn4C(C)C)nn3C)C2)cc1OC ZINC000581790295 1078773654 /nfs/dbraw/zinc/77/36/54/1078773654.db2.gz BLMYYEKBOFJIBY-UHFFFAOYSA-N 0 0 410.478 2.475 50 0 HEAARN CCOCC(=O)N1CCC2(CC1)C[C@@H](Cc1nc(-c3cccnc3)no1)CCO2 ZINC000581804564 1078780519 /nfs/dbraw/zinc/78/05/19/1078780519.db2.gz VPYRQUPSPORSME-MRXNPFEDSA-N 0 0 400.479 2.498 50 0 HEAARN COc1ccccc1C(=O)N1CCC[C@H](c2nnc3n2CCN(C(=O)C2CC2)C3)C1 ZINC000581792620 1078775037 /nfs/dbraw/zinc/77/50/37/1078775037.db2.gz PBANHPJKPSEYRY-INIZCTEOSA-N 0 0 409.490 2.059 50 0 HEAARN COc1cccc(S(=O)(=O)NC[C@H]2Cn3cccc3CN2Cc2cccnc2)c1 ZINC000581794026 1078776108 /nfs/dbraw/zinc/77/61/08/1078776108.db2.gz MHGPFFIDZHGCFB-IBGZPJMESA-N 0 0 412.515 2.255 50 0 HEAARN Cn1cnc(S(=O)(=O)N2CCC(c3noc(COc4ccc(F)cc4)n3)CC2)c1 ZINC000581794922 1078777057 /nfs/dbraw/zinc/77/70/57/1078777057.db2.gz IFUFTGATMRYZEN-UHFFFAOYSA-N 0 0 421.454 2.090 50 0 HEAARN COCCOCc1nc([C@H]2CCCCN2S(=O)(=O)Cc2ccccc2F)no1 ZINC000581796050 1078777428 /nfs/dbraw/zinc/77/74/28/1078777428.db2.gz MGUZCSSILKYGSS-MRXNPFEDSA-N 0 0 413.471 2.429 50 0 HEAARN COCCn1c2cccnc2n([C@H]2CCCN(C(=O)COc3cccc(C)c3)C2)c1=O ZINC000581796477 1078777927 /nfs/dbraw/zinc/77/79/27/1078777927.db2.gz OBAQMPIVRKIZAZ-SFHVURJKSA-N 0 0 424.501 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HEAARN CCOc1cc(C)ccc1OCc1nnc(SCC(=O)N2CCOCC2)n1C ZINC000032579547 520688910 /nfs/dbraw/zinc/68/89/10/520688910.db2.gz JFDZZIGPBYOGCD-UHFFFAOYSA-N 0 0 406.508 2.052 50 0 HEAARN CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cn1 ZINC000044843103 520899206 /nfs/dbraw/zinc/89/92/06/520899206.db2.gz VZHWZQSQIMNSOY-UHFFFAOYSA-N 0 0 403.504 2.244 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1ccc(F)cc1C ZINC000020582484 521383607 /nfs/dbraw/zinc/38/36/07/521383607.db2.gz UDIDIDRNHKGLTL-UHFFFAOYSA-N 0 0 411.455 2.173 50 0 HEAARN CCC(CC)[C@H](CNS(=O)(=O)c1ccc2oc(=O)ccc2c1)N1CCOCC1 ZINC000032808798 521617995 /nfs/dbraw/zinc/61/79/95/521617995.db2.gz KCOGXDOEQRTIDO-SFHVURJKSA-N 0 0 408.520 2.208 50 0 HEAARN COC(=O)c1cc(C)nc2c1c(=O)n(Cc1ccncc1)c(=O)n2-c1ccccc1 ZINC000020345218 521829400 /nfs/dbraw/zinc/82/94/00/521829400.db2.gz OFTJMIKUIRYCCL-UHFFFAOYSA-N 0 0 402.410 2.086 50 0 HEAARN COCCn1c(=O)c2cccnc2nc1SCC(=O)Nc1ccc(F)cc1F ZINC000032891515 522056571 /nfs/dbraw/zinc/05/65/71/522056571.db2.gz NRAMSNYUVQPHRD-UHFFFAOYSA-N 0 0 406.414 2.447 50 0 HEAARN COc1cc(C(=O)NC[C@H](O)c2ccc(Cl)cc2)cc(Cl)c1OCC(N)=O ZINC000032760862 522119948 /nfs/dbraw/zinc/11/99/48/522119948.db2.gz WPLCQHGZFXTTIZ-AWEZNQCLSA-N 0 0 413.257 2.330 50 0 HEAARN COC(=O)c1ccc2c(c1)[nH]c(=O)n(C[C@@H](C)N1CCN(c3ccccc3)CC1)c2=O ZINC000032929999 522185435 /nfs/dbraw/zinc/18/54/35/522185435.db2.gz RBADUUQODWVECC-MRXNPFEDSA-N 0 0 422.485 2.099 50 0 HEAARN CCc1nnc2ccc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)nn21 ZINC000044893949 522798080 /nfs/dbraw/zinc/79/80/80/522798080.db2.gz NBLATFNEMHCRKV-UHFFFAOYSA-N 0 0 403.464 2.443 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)n2)c(F)c1 ZINC000044921908 523129359 /nfs/dbraw/zinc/12/93/59/523129359.db2.gz PCWKCKZBZWUWTQ-UHFFFAOYSA-N 0 0 423.400 2.296 50 0 HEAARN COc1ccc(-c2csc(NC(=O)Cn3nnc4ccccc4c3=O)n2)c(O)c1 ZINC000032913557 523166829 /nfs/dbraw/zinc/16/68/29/523166829.db2.gz GNHKQOXMGGDETJ-UHFFFAOYSA-N 0 0 409.427 2.268 50 0 HEAARN COc1ccc(-n2nc(NC(=O)Cn3cnnn3)c3c2cccc3OC(C)C)cc1 ZINC000072429311 523347676 /nfs/dbraw/zinc/34/76/76/523347676.db2.gz RTQHISYPFIOXSI-UHFFFAOYSA-N 0 0 407.434 2.447 50 0 HEAARN COc1ccc(C)cc1NC(=O)CNC(=O)CCn1cnc2c(C)cccc2c1=O ZINC000032754016 523823648 /nfs/dbraw/zinc/82/36/48/523823648.db2.gz DJRKLHFTYIFPSQ-UHFFFAOYSA-N 0 0 408.458 2.167 50 0 HEAARN COc1ccc(C)cc1NC(=O)CNC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 ZINC000032754026 523823915 /nfs/dbraw/zinc/82/39/15/523823915.db2.gz DPXLMFKLSRMBLF-IBGZPJMESA-N 0 0 411.458 2.490 50 0 HEAARN COC(=O)[C@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(OC)cc1 ZINC000032124231 523899329 /nfs/dbraw/zinc/89/93/29/523899329.db2.gz WLRZVXYQBBVFJD-WMZOPIPTSA-N 0 0 418.519 2.370 50 0 biogenic HEAARN COc1ccc(CCNC(=O)CCn2cnc3cc(OC)c(OC)cc3c2=O)cc1 ZINC000032124283 523956393 /nfs/dbraw/zinc/95/63/93/523956393.db2.gz BDNFPSNCEHHCKU-UHFFFAOYSA-N 0 0 411.458 2.171 50 0 biogenic HEAARN CCc1cccc(CC)c1NC(=O)CS(=O)(=O)Cc1cc(=O)n2ccsc2n1 ZINC000032796833 524068070 /nfs/dbraw/zinc/06/80/70/524068070.db2.gz GTGFFURBOBXHPW-UHFFFAOYSA-N 0 0 419.528 2.434 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)CCN2C(=O)C(=O)N(Cc3cccs3)C2=O)c1 ZINC000032865454 524185503 /nfs/dbraw/zinc/18/55/03/524185503.db2.gz AGGSKEGVFQFNHR-UHFFFAOYSA-N 0 0 406.485 2.130 50 0 HEAARN Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3nnc(Cc4ccccc4)s3)n2)n1 ZINC000040283575 524475766 /nfs/dbraw/zinc/47/57/66/524475766.db2.gz QIWMYBZTCGAHHC-UHFFFAOYSA-N 0 0 421.486 2.127 50 0 HEAARN COc1ccccc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)CC1=O ZINC000032957593 524579201 /nfs/dbraw/zinc/57/92/01/524579201.db2.gz YCUKUELSMGDICU-GJZGRUSLSA-N 0 0 414.462 2.396 50 0 HEAARN COc1ccccc1NC(=O)N1CCC(CNS(=O)(=O)c2cccnc2)CC1 ZINC000043961980 524607792 /nfs/dbraw/zinc/60/77/92/524607792.db2.gz NUHFQUJBXBILCC-UHFFFAOYSA-N 0 0 404.492 2.313 50 0 HEAARN Cc1cccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 ZINC000031593605 524653180 /nfs/dbraw/zinc/65/31/80/524653180.db2.gz JYPCDXSTBGLPSH-SFHVURJKSA-N 0 0 401.532 2.470 50 0 HEAARN COc1ccc(OC)c(-c2cc(C(=O)NCc3n[nH]c(=O)c4ccccc34)n(C)n2)c1 ZINC000044059522 524790529 /nfs/dbraw/zinc/79/05/29/524790529.db2.gz SXMRJKOZAKAVQZ-UHFFFAOYSA-N 0 0 419.441 2.271 50 0 HEAARN COc1ccccc1[C@H](NC(=O)CNC(=O)c1ccc(F)cc1F)c1nccn1C ZINC000032842412 524796767 /nfs/dbraw/zinc/79/67/67/524796767.db2.gz OZLDZLQCUNTGRW-IBGZPJMESA-N 0 0 414.412 2.343 50 0 HEAARN COc1ccc(OC)c(NC(=O)CCn2cnc3cc(OC)c(OC)cc3c2=O)c1 ZINC000032097377 524849647 /nfs/dbraw/zinc/84/96/47/524849647.db2.gz IAHLPTRWLYRJDP-UHFFFAOYSA-N 0 0 413.430 2.460 50 0 HEAARN C[C@H](NC(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccc2c(c1)OCO2 ZINC000022806478 524952566 /nfs/dbraw/zinc/95/25/66/524952566.db2.gz NBUCWXJYVCVPGK-KRWDZBQOSA-N 0 0 423.513 2.345 50 0 HEAARN COc1ccc(S(=O)(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1OC ZINC000032440708 525060803 /nfs/dbraw/zinc/06/08/03/525060803.db2.gz YZIPHRVQHNFGTR-QGZVFWFLSA-N 0 0 419.547 2.193 50 0 HEAARN COc1nn(C)cc1C(=O)N1CCC[C@H](c2nnc(-c3ccc4c(c3)OCO4)o2)C1 ZINC000042380030 525090672 /nfs/dbraw/zinc/09/06/72/525090672.db2.gz MQNSJYBWHXIHEG-ZDUSSCGKSA-N 0 0 411.418 2.227 50 0 HEAARN C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000032804311 525197456 /nfs/dbraw/zinc/19/74/56/525197456.db2.gz PYRSYCZGOQEPNB-RDTXWAMCSA-N 0 0 413.499 2.370 50 0 HEAARN C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCCS(=O)(=O)Cc1ccccc1 ZINC000041657582 525238745 /nfs/dbraw/zinc/23/87/45/525238745.db2.gz ITPMRGGDGZCRIU-AWEZNQCLSA-N 0 0 408.907 2.190 50 0 HEAARN COc1ccc([C@H](C)N(C)CC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)cc1 ZINC000040057141 525298914 /nfs/dbraw/zinc/29/89/14/525298914.db2.gz YRIQQSIPQIBSNW-GJZGRUSLSA-N 0 0 417.531 2.313 50 0 HEAARN COc1ccc([C@H](C)N(C)CC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)cc1 ZINC000040057139 525299068 /nfs/dbraw/zinc/29/90/68/525299068.db2.gz YRIQQSIPQIBSNW-CABCVRRESA-N 0 0 417.531 2.313 50 0 HEAARN CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3cccc(C)c3N)CC2)c(F)c1 ZINC000010351559 534847930 /nfs/dbraw/zinc/84/79/30/534847930.db2.gz AYUYKZAOYGAYSS-UHFFFAOYSA-N 0 0 413.449 2.425 50 0 HEAARN Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)C3CC3)CC2)c(Cl)cc1Cl ZINC000044227270 525398085 /nfs/dbraw/zinc/39/80/85/525398085.db2.gz NMRLPQBQIRSREU-UHFFFAOYSA-N 0 0 413.348 2.100 50 0 HEAARN Cc1ccccc1[C@H](C)NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C ZINC000032946541 525409117 /nfs/dbraw/zinc/40/91/17/525409117.db2.gz XVMPGWANWPZDGI-ZDUSSCGKSA-N 0 0 418.544 2.499 50 0 HEAARN Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC[C@H]2CCCO2)cc1 ZINC000245312517 525559965 /nfs/dbraw/zinc/55/99/65/525559965.db2.gz VNPTWCQQYAZRAP-CTNGQTDRSA-N 0 0 414.527 2.406 50 0 HEAARN CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1nnc2n1CCCCC2 ZINC000032841620 525591692 /nfs/dbraw/zinc/59/16/92/525591692.db2.gz OTAKHLJMRCTDDW-INIZCTEOSA-N 0 0 401.536 2.172 50 0 HEAARN COc1cccc(C(=O)N2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)c1 ZINC000032761097 525802795 /nfs/dbraw/zinc/80/27/95/525802795.db2.gz REYVJQUPMPTSGY-UHFFFAOYSA-N 0 0 407.470 2.139 50 0 HEAARN C[C@H](OC(=O)c1ccc(CCNS(C)(=O)=O)cc1)C(=O)N(C)C1CCCCC1 ZINC000032841066 525891595 /nfs/dbraw/zinc/89/15/95/525891595.db2.gz KETPLEHAUYSHIN-HNNXBMFYSA-N 0 0 410.536 2.115 50 0 HEAARN C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O ZINC000239439309 526143319 /nfs/dbraw/zinc/14/33/19/526143319.db2.gz ZTAHGYQEAVPBTR-XCGNWRKASA-N 0 0 414.506 2.351 50 0 HEAARN C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(C)(=O)=O)CC1 ZINC000032905022 526161129 /nfs/dbraw/zinc/16/11/29/526161129.db2.gz YPENWVNGSWTQLD-NSHDSACASA-N 0 0 404.414 2.394 50 0 HEAARN Cc1ccc(C(=O)NCCNC(=O)NCCNC(=O)c2ccc(C)c(F)c2)cc1F ZINC000032754964 526164403 /nfs/dbraw/zinc/16/44/03/526164403.db2.gz YYUPMTNAXIGHAY-UHFFFAOYSA-N 0 0 418.444 2.041 50 0 HEAARN O=C(NCCS(=O)(=O)Cc1ccccc1)NC[C@H](c1ccco1)N1CCCC1 ZINC000043167873 526368087 /nfs/dbraw/zinc/36/80/87/526368087.db2.gz DQHLSWBCGRFSAX-GOSISDBHSA-N 0 0 405.520 2.331 50 0 HEAARN O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1 ZINC000032759447 526494817 /nfs/dbraw/zinc/49/48/17/526494817.db2.gz LCKWCVNZIMNGPT-IBGZPJMESA-N 0 0 412.877 2.472 50 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CC(C)[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000017054869 558813212 /nfs/dbraw/zinc/81/32/12/558813212.db2.gz DVPJSSWUUKGRBM-HNNXBMFYSA-N 0 0 410.536 2.409 50 0 HEAARN Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c3nc(-c4n[nH]cc4Cl)nn3cnc1O2 ZINC000017088105 558817024 /nfs/dbraw/zinc/81/70/24/558817024.db2.gz CXHIHWLCAYRXER-NSHDSACASA-N 0 0 408.813 2.219 50 0 HEAARN CCn1cc(S(=O)(=O)N2CCN(Cc3cccc(Br)c3)CC2)cn1 ZINC000017089498 558818175 /nfs/dbraw/zinc/81/81/75/558818175.db2.gz GKQTVJNWLDTUNQ-UHFFFAOYSA-N 0 0 413.341 2.172 50 0 HEAARN COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN([C@H](C)CO)C2)c1 ZINC000039344733 558820278 /nfs/dbraw/zinc/82/02/78/558820278.db2.gz CGKGUINQIPPJTE-AUSIDOKSSA-N 0 0 412.530 2.348 50 0 HEAARN CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000017093670 558822072 /nfs/dbraw/zinc/82/20/72/558822072.db2.gz SXRGQACBJIHBRP-CQSZACIVSA-N 0 0 423.564 2.168 50 0 HEAARN Nc1n[nH]c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000018194264 558833132 /nfs/dbraw/zinc/83/31/32/558833132.db2.gz NGYYIEPYXWQVSM-UHFFFAOYSA-N 0 0 408.531 2.413 50 0 HEAARN CCCOc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1 ZINC000018276740 558835292 /nfs/dbraw/zinc/83/52/92/558835292.db2.gz DKEGVEPILINOFB-SFHVURJKSA-N 0 0 411.458 2.158 50 0 HEAARN Cc1ccc(C(=O)Nc2ncn(CC(=O)N3CCN(c4ccccc4)CC3)n2)cc1 ZINC000033026241 558847756 /nfs/dbraw/zinc/84/77/56/558847756.db2.gz CVGRMOOBSPVSMH-UHFFFAOYSA-N 0 0 404.474 2.188 50 0 HEAARN Cc1cc(F)ccc1NC(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O ZINC000049410472 558848863 /nfs/dbraw/zinc/84/88/63/558848863.db2.gz LFTXYRRHPVQKSU-UHFFFAOYSA-N 0 0 407.467 2.109 50 0 HEAARN COc1cccc(N2CCN(C(=O)Cn3nc(-c4cccs4)ccc3=O)CC2)c1 ZINC000049543975 558849988 /nfs/dbraw/zinc/84/99/88/558849988.db2.gz FLNPMNSUHOBOSB-UHFFFAOYSA-N 0 0 410.499 2.329 50 0 HEAARN CCOC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 ZINC000013660138 558851561 /nfs/dbraw/zinc/85/15/61/558851561.db2.gz IIZDRFHJMUKAQO-UHFFFAOYSA-N 0 0 418.519 2.097 50 0 HEAARN Cc1cccc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3cccc(C)c3)CC2)c1 ZINC000019229500 558853645 /nfs/dbraw/zinc/85/36/45/558853645.db2.gz JBFGKRYGGJZGTH-VXKWHMMOSA-N 0 0 414.546 2.101 50 0 HEAARN COC(=O)CC[C@H](NC(=O)N1CCC(c2nc3ccccc3o2)CC1)C(=O)OC ZINC000013690086 558855282 /nfs/dbraw/zinc/85/52/82/558855282.db2.gz KCIRESMAYZVWKM-HNNXBMFYSA-N 0 0 403.435 2.212 50 0 HEAARN COc1ccc(CCNC(=O)CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)cc1 ZINC000072325422 558862422 /nfs/dbraw/zinc/86/24/22/558862422.db2.gz BMKTXKALCAFOBA-FQEVSTJZSA-N 0 0 407.470 2.005 50 0 biogenic HEAARN CCOC(=O)CNC(=O)N1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1 ZINC000033106585 558874284 /nfs/dbraw/zinc/87/42/84/558874284.db2.gz RNKIFVMUNMXJFT-UHFFFAOYSA-N 0 0 421.501 2.479 50 0 HEAARN Cn1c2ccccc2n(Cc2ccc(C(=O)NCCc3ccco3)cc2)c(=O)c1=O ZINC000033106797 558874412 /nfs/dbraw/zinc/87/44/12/558874412.db2.gz FDZDZTPAWIAHLM-UHFFFAOYSA-N 0 0 403.438 2.314 50 0 HEAARN CN(Cc1cccnc1)C(=O)C[C@H]1C(=O)NCCN1Cc1c(F)cccc1Cl ZINC000055359242 558880126 /nfs/dbraw/zinc/88/01/26/558880126.db2.gz XCRVYEPYQZIMDE-SFHVURJKSA-N 0 0 404.873 2.223 50 0 HEAARN COc1ccc(NC(=O)CN2CCN(Cc3cccc(Cl)c3)S2(=O)=O)cc1 ZINC000033045535 558882694 /nfs/dbraw/zinc/88/26/94/558882694.db2.gz PKBWGLLAAGKINP-UHFFFAOYSA-N 0 0 409.895 2.350 50 0 HEAARN C[C@@H](NC(=O)CNC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1 ZINC000004675002 558886793 /nfs/dbraw/zinc/88/67/93/558886793.db2.gz HJYVTSYUTQIGBI-NUJGCVRESA-N 0 0 410.543 2.019 50 0 HEAARN CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NC[C@@H]2CCCO2)c1 ZINC000004675182 558886965 /nfs/dbraw/zinc/88/69/65/558886965.db2.gz TVEGMKAETPLACN-KRWDZBQOSA-N 0 0 409.442 2.375 50 0 HEAARN O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc3nncn3n2)CC1 ZINC000013847709 558887124 /nfs/dbraw/zinc/88/71/24/558887124.db2.gz QEYDIXZWHILKRH-UHFFFAOYSA-N 0 0 420.498 2.302 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCN(C(=O)Cc3ccccn3)CC2)c1C ZINC000058084965 558898226 /nfs/dbraw/zinc/89/82/26/558898226.db2.gz RDQVHUVRHGYCLZ-UHFFFAOYSA-N 0 0 412.490 2.120 50 0 HEAARN CCNC(=O)[C@@H]1CCCN(C(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)C1 ZINC000058085626 558898255 /nfs/dbraw/zinc/89/82/55/558898255.db2.gz MEMVBESRDXNJCB-OAHLLOKOSA-N 0 0 400.475 2.417 50 0 HEAARN O=C(NCCC(=O)N1CCOCC1)NCc1ccc(CN2CCc3ccccc32)cc1 ZINC000058166846 558907061 /nfs/dbraw/zinc/90/70/61/558907061.db2.gz TXOJJTAIKINMMG-UHFFFAOYSA-N 0 0 422.529 2.297 50 0 HEAARN CCOC(=O)C1=C(CN(C)Cc2ccc(OC(F)F)c(OC)c2)NC(=O)N[C@H]1C ZINC000058169415 558907870 /nfs/dbraw/zinc/90/78/70/558907870.db2.gz AZAHREYQCIHJCR-NSHDSACASA-N 0 0 413.421 2.247 50 0 HEAARN CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNC(=O)c2[nH]nc3ccccc32)c1C ZINC000058264903 558915606 /nfs/dbraw/zinc/91/56/06/558915606.db2.gz KRZAHEGCFPHJBG-UHFFFAOYSA-N 0 0 410.430 2.256 50 0 HEAARN CCCNC(=O)C[C@H](C(N)=O)N(CCC)C(=O)[C@H](C)Oc1ccc(Cl)cc1C ZINC000058289553 558916701 /nfs/dbraw/zinc/91/67/01/558916701.db2.gz JGMSTEUFISPTEB-GOEBONIOSA-N 0 0 411.930 2.425 50 0 HEAARN COc1ccc(OC)c([C@@H](C)NC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)c1 ZINC000058307239 558918388 /nfs/dbraw/zinc/91/83/88/558918388.db2.gz AVYVFYGRXGTQTO-OAHLLOKOSA-N 0 0 421.519 2.351 50 0 HEAARN Cc1nc2cccnc2n1-c1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ccc1Cl ZINC000033249847 558918763 /nfs/dbraw/zinc/91/87/63/558918763.db2.gz FPNSMGDDFIKTGD-ZDUSSCGKSA-N 0 0 404.879 2.299 50 0 HEAARN COCCN(CC(F)F)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000058327260 558919773 /nfs/dbraw/zinc/91/97/73/558919773.db2.gz RSZDSZFINDVXCZ-UHFFFAOYSA-N 0 0 402.419 2.112 50 0 HEAARN NC(=O)[C@H]1CN(C(=O)c2cccnc2Sc2ccc(Br)cc2)CCO1 ZINC000058428150 558926262 /nfs/dbraw/zinc/92/62/62/558926262.db2.gz KTYJVBNPEYRJBT-CQSZACIVSA-N 0 0 422.304 2.322 50 0 HEAARN O=S(=O)(c1ccc(F)cc1F)N1CCN(c2ccnc(N3CCCCC3)n2)CC1 ZINC000072117623 558927519 /nfs/dbraw/zinc/92/75/19/558927519.db2.gz RPDGUJSXZYAUTH-UHFFFAOYSA-N 0 0 423.489 2.256 50 0 HEAARN O=S(=O)(NCCNc1cc(N2CCCC2)ncn1)c1ccccc1C(F)(F)F ZINC000072117713 558927664 /nfs/dbraw/zinc/92/76/64/558927664.db2.gz FAILAFCLYIFFFA-UHFFFAOYSA-N 0 0 415.441 2.486 50 0 HEAARN CN(C)S(=O)(=O)N1CCC(C(=O)NCC2(c3ccc(F)cc3)CCCC2)CC1 ZINC000072119234 558927966 /nfs/dbraw/zinc/92/79/66/558927966.db2.gz LEEIWFKZHGYQOG-UHFFFAOYSA-N 0 0 411.543 2.272 50 0 HEAARN Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)c(C)c1 ZINC000072119205 558927981 /nfs/dbraw/zinc/92/79/81/558927981.db2.gz YVARUNZZJYZTIM-UHFFFAOYSA-N 0 0 412.519 2.098 50 0 HEAARN CCc1ccc([C@@H](NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)C(C)C)cc1 ZINC000058647236 558929231 /nfs/dbraw/zinc/92/92/31/558929231.db2.gz QQBKEJYZKDARKU-SFHVURJKSA-N 0 0 401.488 2.454 50 0 HEAARN C[C@@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc[nH]n4)o3)CC2)C1 ZINC000033262112 558930668 /nfs/dbraw/zinc/93/06/68/558930668.db2.gz LOORVIXKVUXTQO-CQSZACIVSA-N 0 0 406.508 2.329 50 0 HEAARN Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@H](C(=O)NC(C)C)C3)s2)cc1 ZINC000033263245 558932463 /nfs/dbraw/zinc/93/24/63/558932463.db2.gz HBTDIIADLQBYNC-AWEZNQCLSA-N 0 0 415.519 2.476 50 0 HEAARN Cc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-c4cc[nH]n4)o3)C2)o1 ZINC000033262257 558932542 /nfs/dbraw/zinc/93/25/42/558932542.db2.gz LUVUNAGAKDLZDL-CQSZACIVSA-N 0 0 418.475 2.288 50 0 HEAARN COc1cccc([C@H](NC(=O)N2CCN(C[C@H]3CCCO3)CC2)c2nccn2C)c1 ZINC000059291612 558933634 /nfs/dbraw/zinc/93/36/34/558933634.db2.gz ZRPRQGJSHJZLTK-UXHICEINSA-N 0 0 413.522 2.024 50 0 HEAARN CC(C)Cc1nnc(NC(=O)COc2coc(CN3CCSCC3)cc2=O)s1 ZINC000072400701 558934415 /nfs/dbraw/zinc/93/44/15/558934415.db2.gz REUFQKYZHSKSNE-UHFFFAOYSA-N 0 0 424.548 2.256 50 0 HEAARN Cc1nc(C)n(CC(=O)N2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)n1 ZINC000019595650 558946194 /nfs/dbraw/zinc/94/61/94/558946194.db2.gz DTVRDPNCQALKLQ-IBGZPJMESA-N 0 0 412.538 2.010 50 0 HEAARN COc1cccc(N2CCN(Cc3cnc(S(C)(=O)=O)n3CC(C)C)CC2)c1 ZINC000019607953 558946645 /nfs/dbraw/zinc/94/66/45/558946645.db2.gz ZSPRUQGDZJOXSJ-UHFFFAOYSA-N 0 0 406.552 2.273 50 0 HEAARN COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC ZINC000019608267 558946657 /nfs/dbraw/zinc/94/66/57/558946657.db2.gz IIPBLFNQEXNBDV-UHFFFAOYSA-N 0 0 414.458 2.399 50 0 HEAARN CCOC(=O)c1noc2nc(C)n(CC(=O)N[C@@H](C)CCc3ccccc3)c(=O)c21 ZINC000033059415 558948290 /nfs/dbraw/zinc/94/82/90/558948290.db2.gz WZDGYELJUAKWPL-ZDUSSCGKSA-N 0 0 412.446 2.007 50 0 HEAARN CCOC(=O)c1noc2ncn([C@@H](CC)C(=O)NCc3ccccc3Cl)c(=O)c12 ZINC000033059507 558949660 /nfs/dbraw/zinc/94/96/60/558949660.db2.gz FAVVAHNPVLVQSZ-ZDUSSCGKSA-N 0 0 418.837 2.482 50 0 HEAARN CC(=O)NCCCc1ccc(C(=O)COC(=O)c2ccc(Cn3cncn3)cc2)cc1 ZINC000022989184 558950953 /nfs/dbraw/zinc/95/09/53/558950953.db2.gz LFFWMQGOMZUTFF-UHFFFAOYSA-N 0 0 420.469 2.435 50 0 HEAARN CCOc1ccccc1NC(=O)c1cc(-c2ccc(OC)c(S(N)(=O)=O)c2)[nH]n1 ZINC000021806165 558951924 /nfs/dbraw/zinc/95/19/24/558951924.db2.gz WNPUXAMVXJBFJR-UHFFFAOYSA-N 0 0 416.459 2.384 50 0 HEAARN COc1ccc(C)cc1NC(=O)c1cc(-c2ccc(OC)c(S(N)(=O)=O)c2)[nH]n1 ZINC000021806115 558951938 /nfs/dbraw/zinc/95/19/38/558951938.db2.gz WQZFYYZCNFLGDB-UHFFFAOYSA-N 0 0 416.459 2.302 50 0 HEAARN CNS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3OC)n[nH]2)ccc1OC ZINC000021806224 558951993 /nfs/dbraw/zinc/95/19/93/558951993.db2.gz UWSJPMGPRDUULZ-UHFFFAOYSA-N 0 0 416.459 2.254 50 0 HEAARN COc1ccc(-c2cc(C(=O)NCc3ccccc3)[nH]n2)cc1S(=O)(=O)N(C)C ZINC000021806319 558952069 /nfs/dbraw/zinc/95/20/69/558952069.db2.gz WRYRUZGWZTYAFP-UHFFFAOYSA-N 0 0 414.487 2.266 50 0 HEAARN Cc1cc(=O)n2nc(NCc3ccc(C(=O)NCc4ccc(F)cc4)cc3)[nH]c2n1 ZINC000021806742 558952310 /nfs/dbraw/zinc/95/23/10/558952310.db2.gz XBKMMSBRMHNQKZ-UHFFFAOYSA-N 0 0 406.421 2.407 50 0 HEAARN O=c1[nH]c2cc3c(cc2c(=O)n1CCc1nc(-c2ccccc2Cl)no1)OCO3 ZINC000021873951 558961187 /nfs/dbraw/zinc/96/11/87/558961187.db2.gz XVVQKFAFWAFKBE-UHFFFAOYSA-N 0 0 412.789 2.365 50 0 HEAARN C[C@H](NC(=O)N1CCN(c2nsc3ccccc32)CC1)C(=O)Nc1nncs1 ZINC000072403626 558965098 /nfs/dbraw/zinc/96/50/98/558965098.db2.gz KAJWZAWLKBGSEF-NSHDSACASA-N 0 0 417.520 2.007 50 0 HEAARN Cc1ccc(Cl)cc1NC(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2C)C1 ZINC000064893724 558966940 /nfs/dbraw/zinc/96/69/40/558966940.db2.gz LRENUZAAQDJWKC-UHFFFAOYSA-N 0 0 417.897 2.445 50 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HEAARN CCOc1nn(CC)cc1C(=O)Nc1nnc(SCC(=O)N2CCCC2)s1 ZINC000021011444 568461041 /nfs/dbraw/zinc/46/10/41/568461041.db2.gz MPYZLVLHEOXVGE-UHFFFAOYSA-N 0 0 410.525 2.120 50 0 HEAARN CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1cccc(Nc2ncccn2)c1 ZINC000024801169 568465071 /nfs/dbraw/zinc/46/50/71/568465071.db2.gz FPSSFECVHQKLHN-UHFFFAOYSA-N 0 0 411.487 2.401 50 0 HEAARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccn3)c(=O)n2[C@@H]1c1ccccc1 ZINC000000682753 568465251 /nfs/dbraw/zinc/46/52/51/568465251.db2.gz ISJRCLNJWNXODJ-LJQANCHMSA-N 0 0 405.479 2.193 50 0 HEAARN COc1ccc(CCN2CCn3c4ccc(NS(C)(=O)=O)cc4nc3C2)cc1 ZINC000012323967 568471518 /nfs/dbraw/zinc/47/15/18/568471518.db2.gz VSCWSKHIZDDLLQ-UHFFFAOYSA-N 0 0 400.504 2.475 50 0 HEAARN Cc1cc(CNC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)ccc1F ZINC000022131141 568475821 /nfs/dbraw/zinc/47/58/21/568475821.db2.gz UZBYUDVQHUXVAU-UHFFFAOYSA-N 0 0 414.466 2.318 50 0 HEAARN COC(=O)C[C@@H](c1cccc(Br)c1)c1c(O)c(C(=O)OC)c[nH]c1=O ZINC000218546109 568481624 /nfs/dbraw/zinc/48/16/24/568481624.db2.gz BQQQKAINFIVRMK-NSHDSACASA-N 0 0 410.220 2.325 50 0 HEAARN COc1ccc(-c2noc(CNC(=O)CCN3C(=O)c4ccccc4C3=O)n2)cc1 ZINC000007780604 568484614 /nfs/dbraw/zinc/48/46/14/568484614.db2.gz NDCQSXUIPJGZHI-UHFFFAOYSA-N 0 0 406.398 2.048 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c3ccccc3oc2=O)cc1 ZINC000000809693 568487528 /nfs/dbraw/zinc/48/75/28/568487528.db2.gz JQNPOCDRDFXZSY-UHFFFAOYSA-N 0 0 403.460 2.264 50 0 HEAARN O=C(/C=C/c1ccc(Br)o1)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000008073640 568490061 /nfs/dbraw/zinc/49/00/61/568490061.db2.gz ZFOCWPMADJKODZ-ZZXKWVIFSA-N 0 0 406.192 2.407 50 0 HEAARN C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCc1nc(-c2ccco2)no1 ZINC000604419795 568493251 /nfs/dbraw/zinc/49/32/51/568493251.db2.gz YNFBDIANUCHJHE-SDYXESRWSA-N 0 0 422.441 2.488 50 0 HEAARN Cc1cc(C)n(C[C@H](O)COc2ccc(OC[C@@H](O)Cn3nc(C)cc3C)cc2)n1 ZINC000000823423 568498859 /nfs/dbraw/zinc/49/88/59/568498859.db2.gz YMCJBCBSZLKAPL-PMACEKPBSA-N 0 0 414.506 2.193 50 0 HEAARN C[C@@H]1C[C@@H](OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C(=O)O1 ZINC000008392460 568500130 /nfs/dbraw/zinc/50/01/30/568500130.db2.gz DEEVWEGBGWFJPC-IAQYHMDHSA-N 0 0 401.868 2.375 50 0 HEAARN Cc1nc(-c2cccc(S(=O)(=O)N3CCC(C(=O)N4CCCCC4)CC3)c2)no1 ZINC000033086534 568510725 /nfs/dbraw/zinc/51/07/25/568510725.db2.gz XTPXZGTURXNZIO-UHFFFAOYSA-N 0 0 418.519 2.458 50 0 HEAARN COc1cccc(-c2nc(Cn3cnc(S(=O)(=O)N4CCCCC4)c3)no2)c1 ZINC000033281621 568513384 /nfs/dbraw/zinc/51/33/84/568513384.db2.gz BRXDPBSCTWHSEX-UHFFFAOYSA-N 0 0 403.464 2.165 50 0 HEAARN Cn1cccc1C(=O)NCCNS(=O)(=O)c1ccc(Br)cc1Cl ZINC000024837231 568514308 /nfs/dbraw/zinc/51/43/08/568514308.db2.gz TWCVWACLCYIMPA-UHFFFAOYSA-N 0 0 420.716 2.149 50 0 HEAARN O=C1CS[C@]2(c3ccccc3N(CN3CCOCC3)C2=O)N1c1ccc(F)cc1 ZINC000020038442 568586673 /nfs/dbraw/zinc/58/66/73/568586673.db2.gz ITLYPFVRLMZGIY-NRFANRHFSA-N 0 0 413.474 2.395 50 0 HEAARN Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C[C@H]2C)c1 ZINC000020240169 568595896 /nfs/dbraw/zinc/59/58/96/568595896.db2.gz MPCJUVDDRXYGPP-OAHLLOKOSA-N 0 0 401.488 2.339 50 0 HEAARN Cc1csc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc32)n1 ZINC000020281052 568596740 /nfs/dbraw/zinc/59/67/40/568596740.db2.gz GFEYZUJUCRNGMQ-LLVKDONJSA-N 0 0 409.518 2.248 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)s1 ZINC000095348609 568600245 /nfs/dbraw/zinc/60/02/45/568600245.db2.gz KCELIRGRYHXZGD-MRXNPFEDSA-N 0 0 413.952 2.243 50 0 HEAARN NC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1 ZINC000095350579 568601115 /nfs/dbraw/zinc/60/11/15/568601115.db2.gz AEVYGAATYWFYKK-UHFFFAOYSA-N 0 0 424.482 2.405 50 0 HEAARN CN(CCOc1ccc(Br)cc1)C(=O)C[N@@H+]1CCC[C@@H](CC(=O)[O-])C1 ZINC000095428076 568608234 /nfs/dbraw/zinc/60/82/34/568608234.db2.gz YMRPBWYOVRGVMI-AWEZNQCLSA-N 0 0 413.312 2.473 50 0 HEAARN Cc1nn(CCCC(=O)NCCN2CCOCC2)c(=O)c2c3ccccc3sc21 ZINC000020467131 568610494 /nfs/dbraw/zinc/61/04/94/568610494.db2.gz YBVYQOTYUDWINE-UHFFFAOYSA-N 0 0 414.531 2.148 50 0 HEAARN CNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ncon2)c2ccc(Cl)cc2)c1 ZINC000095446662 568612022 /nfs/dbraw/zinc/61/20/22/568612022.db2.gz LITYWRMKXRSVNA-OAHLLOKOSA-N 0 0 406.851 2.151 50 0 HEAARN CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCN(CC(F)(F)F)[C@@H](C)C2)cc1 ZINC000095447622 568612478 /nfs/dbraw/zinc/61/24/78/568612478.db2.gz UWSLTBHDDPIBBZ-AWEZNQCLSA-N 0 0 421.485 2.424 50 0 HEAARN CN(CCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccccc1 ZINC000020488571 568613705 /nfs/dbraw/zinc/61/37/05/568613705.db2.gz CFJWPXTYRKKYOA-UHFFFAOYSA-N 0 0 424.526 2.236 50 0 HEAARN COc1cc(NC(=O)Cn2ccn(-c3ccc(C)c(C)c3)c(=O)c2=O)cc(OC)c1 ZINC000020488898 568613859 /nfs/dbraw/zinc/61/38/59/568613859.db2.gz GZMADFXNNFAAIR-UHFFFAOYSA-N 0 0 409.442 2.272 50 0 HEAARN COc1cccc(-n2ccn(CC(=O)Nc3ccc(OC)c(Cl)c3)c(=O)c2=O)c1 ZINC000020489000 568614113 /nfs/dbraw/zinc/61/41/13/568614113.db2.gz RLTPTNLXTNRITE-UHFFFAOYSA-N 0 0 415.833 2.309 50 0 HEAARN COc1cccc(C(=O)NC2CCN([C@@H](C)C(=O)Nc3c(C)nn(C)c3C)CC2)c1 ZINC000040091304 568615927 /nfs/dbraw/zinc/61/59/27/568615927.db2.gz CWZQFXDHIVPVRI-INIZCTEOSA-N 0 0 413.522 2.267 50 0 HEAARN O=c1[nH]c(N2CCC[C@@H](c3nncn3C3CC3)C2)nc2c1cnn2-c1ccccc1 ZINC000095455201 568616781 /nfs/dbraw/zinc/61/67/81/568616781.db2.gz HHHHDZXVVJWNRC-CQSZACIVSA-N 0 0 402.462 2.419 50 0 HEAARN CN(C)CCN(C(=O)Nc1ncc(-c2ccccc2)s1)[C@H]1CCS(=O)(=O)C1 ZINC000095462286 568621238 /nfs/dbraw/zinc/62/12/38/568621238.db2.gz PCSGQHJJFKCDNN-HNNXBMFYSA-N 0 0 408.549 2.393 50 0 HEAARN Cc1csc2ncc(C(=O)N3CCC[C@@H](C(=O)NC4CCCCC4)C3)c(=O)n12 ZINC000095463681 568622096 /nfs/dbraw/zinc/62/20/96/568622096.db2.gz DMJCQRIRILEUQD-CQSZACIVSA-N 0 0 402.520 2.366 50 0 HEAARN O=C(CN1CCCc2c(F)cc(Br)cc21)N1CCN(C(=O)C2CC2)CC1 ZINC000095464650 568622416 /nfs/dbraw/zinc/62/24/16/568622416.db2.gz OANRWIPWPJSXTF-UHFFFAOYSA-N 0 0 424.314 2.422 50 0 HEAARN COc1cccc(C[C@@H](C(=O)NCc2ccc3c(n2)CCCC3=O)n2nnnc2C)c1 ZINC000095467852 568624880 /nfs/dbraw/zinc/62/48/80/568624880.db2.gz WZRUYINWVTYCIS-FQEVSTJZSA-N 0 0 420.473 2.004 50 0 HEAARN CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3nc(C)cs3)cc2C[C@@H]1C ZINC000020529342 568626045 /nfs/dbraw/zinc/62/60/45/568626045.db2.gz QHIIWXKCSOHBGY-LBPRGKRZSA-N 0 0 422.532 2.056 50 0 HEAARN COCCn1cnc2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)cc2c1=O ZINC000095475656 568630112 /nfs/dbraw/zinc/63/01/12/568630112.db2.gz WMNWBSCLGWGCKP-KRWDZBQOSA-N 0 0 420.469 2.030 50 0 HEAARN O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000095476452 568630546 /nfs/dbraw/zinc/63/05/46/568630546.db2.gz YJSTZSJNNDVISE-DBXWQHBBSA-N 0 0 406.548 2.241 50 0 HEAARN COc1ccc(Cc2nc(NC(=O)[C@H]3CC(=O)N(c4ccc(OC)cc4)C3)n[nH]2)cc1 ZINC000095477399 568630913 /nfs/dbraw/zinc/63/09/13/568630913.db2.gz SAMSRDWFJKCJLQ-HNNXBMFYSA-N 0 0 421.457 2.404 50 0 HEAARN COc1ccc(CCNC(=O)[C@H]2CC(=O)N(c3n[nH]c4ccccc43)C2)cc1OC ZINC000095477476 568631172 /nfs/dbraw/zinc/63/11/72/568631172.db2.gz PKRCTWGQLWSDQA-HNNXBMFYSA-N 0 0 408.458 2.292 50 0 HEAARN O=C(c1n[nH]c2c1CCCC2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000095478655 568631891 /nfs/dbraw/zinc/63/18/91/568631891.db2.gz YEYJFXZGLDVHAH-UHFFFAOYSA-N 0 0 408.911 2.089 50 0 HEAARN COCCn1c(C(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)cc2ccccc21 ZINC000095479193 568632105 /nfs/dbraw/zinc/63/21/05/568632105.db2.gz HWBWDDHTLQSWPH-INIZCTEOSA-N 0 0 416.503 2.405 50 0 HEAARN CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2Cl)CC1 ZINC000095482541 568634711 /nfs/dbraw/zinc/63/47/11/568634711.db2.gz VDUOLFRGESWSHR-UHFFFAOYSA-N 0 0 407.923 2.206 50 0 HEAARN O=S(=O)(NC[C@@H](c1ccco1)N1CCOCC1)c1ccc(Br)cc1 ZINC000020614846 568638055 /nfs/dbraw/zinc/63/80/55/568638055.db2.gz YETXFSKCLAMWLD-HNNXBMFYSA-N 0 0 415.309 2.394 50 0 HEAARN CCCCN(C)C(=O)c1ccccc1S(=O)(=O)N[C@@H]1CCCn2nc(C)nc21 ZINC000225458824 568639885 /nfs/dbraw/zinc/63/98/85/568639885.db2.gz DCAFQSICUMNLDH-MRXNPFEDSA-N 0 0 405.524 2.272 50 0 HEAARN COC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020858111 568645755 /nfs/dbraw/zinc/64/57/55/568645755.db2.gz LOIHQYDDTIRGCD-SFHVURJKSA-N 0 0 400.456 2.250 50 0 HEAARN Cc1c(Cl)cccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000020860055 568646056 /nfs/dbraw/zinc/64/60/56/568646056.db2.gz HKOTVQNFKHAKAQ-UHFFFAOYSA-N 0 0 423.878 2.400 50 0 HEAARN CCN1C(C(=O)OC)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O ZINC000020894113 568648622 /nfs/dbraw/zinc/64/86/22/568648622.db2.gz SASMRPFMENCRIT-UHFFFAOYSA-N 0 0 417.439 2.175 50 0 HEAARN COc1cccc(CNC(=O)[C@@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)c1 ZINC000020901415 568649992 /nfs/dbraw/zinc/64/99/92/568649992.db2.gz IKUIHYQNTMWMMK-OAHLLOKOSA-N 0 0 415.519 2.206 50 0 HEAARN COc1ccc(CCNC(=O)CCCN2c3cc(C)nn3CCC2=O)cc1OC ZINC000020943837 568653212 /nfs/dbraw/zinc/65/32/12/568653212.db2.gz CENVBJYYTKKORM-UHFFFAOYSA-N 0 0 400.479 2.085 50 0 HEAARN CC[C@@H](Oc1nsnc1N1CCOCC1)C(=O)Nc1cc(OC)ccc1OC ZINC000020946352 568653481 /nfs/dbraw/zinc/65/34/81/568653481.db2.gz ZLXALKCEOSAQDH-CQSZACIVSA-N 0 0 408.480 2.188 50 0 HEAARN CCn1cc([C@H]2OCC[C@@H]2CNC(=O)CS(=O)(=O)CCCc2ccccc2)cn1 ZINC000225590585 568655278 /nfs/dbraw/zinc/65/52/78/568655278.db2.gz VGEGSVCTCPOWND-NQIIRXRSSA-N 0 0 419.547 2.144 50 0 HEAARN Cc1ccc(CN2CCCN(CC(=O)NCCc3ccccc3)S2(=O)=O)cc1 ZINC000020996657 568657225 /nfs/dbraw/zinc/65/72/25/568657225.db2.gz GMXSKGZYYZVFIL-UHFFFAOYSA-N 0 0 401.532 2.106 50 0 HEAARN COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1 ZINC000021011174 568657670 /nfs/dbraw/zinc/65/76/70/568657670.db2.gz UKOHWHOMGRFJSC-UHFFFAOYSA-N 0 0 422.467 2.402 50 0 HEAARN O=C(NCCCc1ccco1)[C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000021027223 568658805 /nfs/dbraw/zinc/65/88/05/568658805.db2.gz DXTQRXJWLJVKLF-CQSZACIVSA-N 0 0 403.508 2.223 50 0 HEAARN Cc1nn(CCC(=O)NCCCc2ccco2)c(C)c1S(=O)(=O)N1CCCC1 ZINC000021029371 568659117 /nfs/dbraw/zinc/65/91/17/568659117.db2.gz CSRLLHCLBSGJTQ-UHFFFAOYSA-N 0 0 408.524 2.017 50 0 HEAARN O=C(NC[C@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)N[C@@H]1CCS(=O)(=O)C1 ZINC000095945374 568663250 /nfs/dbraw/zinc/66/32/50/568663250.db2.gz GFXBMHZBPLKKRO-RTBURBONSA-N 0 0 413.499 2.333 50 0 HEAARN CCOc1cccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(OC)cc3)n2)c1 ZINC000095945245 568663299 /nfs/dbraw/zinc/66/32/99/568663299.db2.gz XZWIXIMSGHOWQM-UHFFFAOYSA-N 0 0 417.443 2.329 50 0 HEAARN COc1ccc(OC)c(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccccc2)c1 ZINC000021089890 568664126 /nfs/dbraw/zinc/66/41/26/568664126.db2.gz UJTZRBHBPLZSBJ-MRXNPFEDSA-N 0 0 404.444 2.022 50 0 HEAARN COc1cc(I)c(Cl)cc1C(=O)N(CC(N)=O)C(C)C ZINC000095948823 568665697 /nfs/dbraw/zinc/66/56/97/568665697.db2.gz XSFCBLNFXKDKFK-UHFFFAOYSA-N 0 0 410.639 2.289 50 0 HEAARN C[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C[C@@H]1C ZINC000095972918 568671838 /nfs/dbraw/zinc/67/18/38/568671838.db2.gz MZILWNVLNITXMG-WDEREUQCSA-N 0 0 411.749 2.178 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)Nc1cc(C)on1 ZINC000021153700 568672783 /nfs/dbraw/zinc/67/27/83/568672783.db2.gz JWEVEIOMQWTRJI-UHFFFAOYSA-N 0 0 420.495 2.177 50 0 HEAARN CC(=O)N1CCN(Cc2ccc(NC(=O)CCn3c4ccccc4oc3=O)cc2)CC1 ZINC000095991536 568677730 /nfs/dbraw/zinc/67/77/30/568677730.db2.gz DXMZCBHHNJNNDK-UHFFFAOYSA-N 0 0 422.485 2.287 50 0 HEAARN CN(C)CCN(C(=O)/C=C\c1ccc(Br)s1)[C@@H]1CCS(=O)(=O)C1 ZINC000096054739 568687291 /nfs/dbraw/zinc/68/72/91/568687291.db2.gz VOMNMPJKHPTBCN-TXNVCOODSA-N 0 0 421.382 2.101 50 0 HEAARN CO[C@H](CNC(=O)C(=O)Nc1cc2c3c(c1)CCCN3C(=O)C2)c1ccccc1C ZINC000096105166 568692542 /nfs/dbraw/zinc/69/25/42/568692542.db2.gz RCOKZWZIUMMZSD-LJQANCHMSA-N 0 0 407.470 2.273 50 0 HEAARN COc1cc2c(cc1OC)CN(C(=O)C1CCN(c3ncnc4nc[nH]c43)CC1)CC2 ZINC000096116407 568695882 /nfs/dbraw/zinc/69/58/82/568695882.db2.gz CMMQRPITNVJDFX-UHFFFAOYSA-N 0 0 422.489 2.171 50 0 biogenic HEAARN C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccc(Cl)cc3)CC2)C1 ZINC000096126938 568701531 /nfs/dbraw/zinc/70/15/31/568701531.db2.gz SLRFGBXWBGTYND-ROUUACIJSA-N 0 0 420.985 2.078 50 0 HEAARN O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCc1ccco1 ZINC000096220947 568704938 /nfs/dbraw/zinc/70/49/38/568704938.db2.gz UPVKJWXAGYIFTB-IBGZPJMESA-N 0 0 408.458 2.363 50 0 biogenic HEAARN COc1ccc2[nH]cc(CCNC(=O)CC[C@@H]3NC(=O)N(Cc4ccco4)C3=O)c2c1 ZINC000096221647 568705207 /nfs/dbraw/zinc/70/52/07/568705207.db2.gz ABTOXISGMMXUSY-IBGZPJMESA-N 0 0 424.457 2.329 50 0 biogenic HEAARN O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCc1ccncc1 ZINC000096223302 568705993 /nfs/dbraw/zinc/70/59/93/568705993.db2.gz HJTLMQMUHYEDMC-KRWDZBQOSA-N 0 0 400.866 2.295 50 0 HEAARN CCOC(=O)c1sc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)nc1C ZINC000096232027 568707905 /nfs/dbraw/zinc/70/79/05/568707905.db2.gz OBFDVSQIKHMBSC-ZDUSSCGKSA-N 0 0 416.459 2.077 50 0 HEAARN Cn1ccnc1C(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1 ZINC000096232216 568708047 /nfs/dbraw/zinc/70/80/47/568708047.db2.gz VNEGMQKAMVXHTI-SFHVURJKSA-N 0 0 401.430 2.060 50 0 HEAARN COc1ccc(CN2C[C@@H](C(=O)NCCc3nc(C)cs3)CC2=O)cc1OC ZINC000096232789 568708493 /nfs/dbraw/zinc/70/84/93/568708493.db2.gz KUOXIYNTRZEJAV-HNNXBMFYSA-N 0 0 403.504 2.176 50 0 HEAARN COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 ZINC000021532030 568711314 /nfs/dbraw/zinc/71/13/14/568711314.db2.gz XAXZNPZZNUBVPT-UHFFFAOYSA-N 0 0 417.487 2.229 50 0 HEAARN CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)CCC(C)=O ZINC000228894976 568712570 /nfs/dbraw/zinc/71/25/70/568712570.db2.gz VUXSKCLRQDBMEO-LQYQHUGMSA-N 0 0 410.488 2.221 50 0 HEAARN COc1ccc(CNC(=O)c2cnc3sc(N4CCC[C@@H](C)C4)nn3c2=O)cc1 ZINC000021537576 568712810 /nfs/dbraw/zinc/71/28/10/568712810.db2.gz JHPMCZXGPJTBGG-CYBMUJFWSA-N 0 0 413.503 2.326 50 0 HEAARN CCO[C@H](C)c1noc(CN2CCCN([C@@H](C(N)=O)c3ccc(F)cc3)CC2)n1 ZINC000229838891 568715460 /nfs/dbraw/zinc/71/54/60/568715460.db2.gz CCMYASNLCXSHDR-RDTXWAMCSA-N 0 0 405.474 2.041 50 0 HEAARN COc1ccc(C=CC(=O)N[C@H](C)C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000096298591 568722674 /nfs/dbraw/zinc/72/26/74/568722674.db2.gz CENJRZJDIBNXQG-XTXQVDMPSA-N 0 0 411.410 2.368 50 0 HEAARN Cc1cccc(S(=O)(=O)c2ccc(=O)n(CC(=O)Nc3cccc(F)c3)n2)c1 ZINC000096307751 568723707 /nfs/dbraw/zinc/72/37/07/568723707.db2.gz QSINYURDKWPRNZ-UHFFFAOYSA-N 0 0 401.419 2.162 50 0 HEAARN CCCNC(=O)[C@@H]1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(=O)CC ZINC000021636045 568725490 /nfs/dbraw/zinc/72/54/90/568725490.db2.gz SKJKKXMYAIPPDX-SFHVURJKSA-N 0 0 407.536 2.055 50 0 HEAARN O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)NCc1cccc(Cl)c1 ZINC000096319186 568727500 /nfs/dbraw/zinc/72/75/00/568727500.db2.gz OXXQJYVPOOVZBX-UHFFFAOYSA-N 0 0 418.900 2.352 50 0 HEAARN O=C1CSc2ccc(S(=O)(=O)N3CCOCC3)cc2N1Cc1ccccc1 ZINC000021643492 568727798 /nfs/dbraw/zinc/72/77/98/568727798.db2.gz MSBPJKYJKJZZCV-UHFFFAOYSA-N 0 0 404.513 2.346 50 0 HEAARN CCCn1c2nn(Cc3ccc(N4CCCC4=O)cc3)c(=O)n2c2ccsc2c1=O ZINC000096321855 568729393 /nfs/dbraw/zinc/72/93/93/568729393.db2.gz SPBOJPLWMHIQIC-UHFFFAOYSA-N 0 0 423.498 2.458 50 0 HEAARN CCc1nc(Cn2c3ccc(S(=O)(=O)NC4CCC(C)CC4)cc3oc2=O)no1 ZINC000096322124 568729847 /nfs/dbraw/zinc/72/98/47/568729847.db2.gz LBACZQOUVRUZEY-UHFFFAOYSA-N 0 0 420.491 2.445 50 0 HEAARN COc1ccc(NC(=O)Cn2nc3c4cc(-c5ccccc5)nn4ccn3c2=O)cc1 ZINC000096322443 568730340 /nfs/dbraw/zinc/73/03/40/568730340.db2.gz DCMVFWIEKHOGFL-UHFFFAOYSA-N 0 0 414.425 2.458 50 0 HEAARN COc1cc(Br)c(F)cc1S(=O)(=O)NCc1ncnn1C(C)C ZINC000241720880 568731760 /nfs/dbraw/zinc/73/17/60/568731760.db2.gz QTBHLAQELGHISV-UHFFFAOYSA-N 0 0 407.265 2.248 50 0 HEAARN CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c1C ZINC000096323357 568731934 /nfs/dbraw/zinc/73/19/34/568731934.db2.gz NOVBIOBUEPAWFO-UHFFFAOYSA-N 0 0 408.499 2.114 50 0 HEAARN CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1C ZINC000096323329 568731936 /nfs/dbraw/zinc/73/19/36/568731936.db2.gz KNEUKVPNMNTDCI-UHFFFAOYSA-N 0 0 416.547 2.085 50 0 HEAARN CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)c1C ZINC000096323346 568731963 /nfs/dbraw/zinc/73/19/63/568731963.db2.gz URBAMYDAYXEOAW-UHFFFAOYSA-N 0 0 404.536 2.283 50 0 HEAARN O=C(c1cc(-c2ccncc2)n[nH]1)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1 ZINC000096324857 568734637 /nfs/dbraw/zinc/73/46/37/568734637.db2.gz QQRUYFOQQJZJLY-UHFFFAOYSA-N 0 0 401.470 2.488 50 0 HEAARN O=C([C@H]1CC(=O)N(c2n[nH]c3cccc(F)c32)C1)N1CCN(c2ccccc2)CC1 ZINC000096344264 568737273 /nfs/dbraw/zinc/73/72/73/568737273.db2.gz LUMYBJNPBNKZDV-HNNXBMFYSA-N 0 0 407.449 2.404 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1cccnc1 ZINC000025061304 568742313 /nfs/dbraw/zinc/74/23/13/568742313.db2.gz AFOGFZPQMBSQBZ-VMPITWQZSA-N 0 0 417.487 2.153 50 0 HEAARN O=C(c1csc(N2CCN(c3ccccc3)CC2)n1)N1CCC2(CC1)OCCO2 ZINC000096386288 568742901 /nfs/dbraw/zinc/74/29/01/568742901.db2.gz MQUUQHUKNCLYOJ-UHFFFAOYSA-N 0 0 414.531 2.449 50 0 HEAARN CCn1c(=O)[nH]c2c(nsc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1=O ZINC000096396653 568745287 /nfs/dbraw/zinc/74/52/87/568745287.db2.gz QLZHOYJBLKNUPY-UHFFFAOYSA-N 0 0 419.894 2.194 50 0 HEAARN CCn1c(=O)[nH]c2c(nsc2C(=O)N2CCN(c3cccc(C)c3C)CC2)c1=O ZINC000096396661 568745299 /nfs/dbraw/zinc/74/52/99/568745299.db2.gz LSYMZKLVINPUON-UHFFFAOYSA-N 0 0 413.503 2.158 50 0 HEAARN CCc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)NCc2csc(C)n2)cc1 ZINC000021708186 568748207 /nfs/dbraw/zinc/74/82/07/568748207.db2.gz DSIUQVJMDGFKHE-MRXNPFEDSA-N 0 0 411.574 2.394 50 0 HEAARN O=C(COc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000000899953 568749003 /nfs/dbraw/zinc/74/90/03/568749003.db2.gz BMEMFILZBYQQQS-UHFFFAOYSA-N 0 0 412.870 2.391 50 0 HEAARN COc1cc(/C=C\C(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc(Cl)c1OC ZINC000096403017 568750492 /nfs/dbraw/zinc/75/04/92/568750492.db2.gz YASVAXWWSKLVGE-ARJAWSKDSA-N 0 0 422.909 2.468 50 0 HEAARN O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1cccc2nsnc21 ZINC000019077100 568750554 /nfs/dbraw/zinc/75/05/54/568750554.db2.gz KTYXGJDIRWXISF-UHFFFAOYSA-N 0 0 409.427 2.356 50 0 HEAARN O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)Nc1cccc2nsnc21 ZINC000019078063 568751069 /nfs/dbraw/zinc/75/10/69/568751069.db2.gz XGGOULAQCFTHEU-SFHVURJKSA-N 0 0 413.484 2.475 50 0 HEAARN Cc1nc2[nH]c(NCc3cccs3)nn2c(=O)c1CCC(=O)Nc1ccccn1 ZINC000021804440 568754364 /nfs/dbraw/zinc/75/43/64/568754364.db2.gz PPJZFPXBQPXOSH-UHFFFAOYSA-N 0 0 409.475 2.366 50 0 HEAARN COc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC ZINC000021847490 568754759 /nfs/dbraw/zinc/75/47/59/568754759.db2.gz VPGUMFVHCAMXJY-UHFFFAOYSA-N 0 0 413.474 2.189 50 0 HEAARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000253614952 568755201 /nfs/dbraw/zinc/75/52/01/568755201.db2.gz MULICLCRGFYQJF-UXTSCBFPSA-N 0 0 406.519 2.432 50 0 HEAARN COc1ccccc1-c1[nH]c2[nH]c(=O)[nH]c(=O)c2c1[C@@H]1c2ccccc2N(C)C1=O ZINC000086076943 568756179 /nfs/dbraw/zinc/75/61/79/568756179.db2.gz IZALOKOCLZVAMZ-HNNXBMFYSA-N 0 0 402.410 2.328 50 0 HEAARN COC(=O)c1ncn2c1C(=O)N(CCc1ccccc1)[C@@](C)(C(=O)NC1CCCC1)C2 ZINC000021872823 568756520 /nfs/dbraw/zinc/75/65/20/568756520.db2.gz UDJVFZIBFPFDLN-HSZRJFAPSA-N 0 0 424.501 2.186 50 0 HEAARN Cc1ccc(CNC(=O)[C@@]2(C)Cn3nc(C(=O)NC4CCCC4)cc3C(=O)N2C)cc1 ZINC000021877019 568756964 /nfs/dbraw/zinc/75/69/64/568756964.db2.gz PIJCXYZWNDVFOM-HSZRJFAPSA-N 0 0 423.517 2.025 50 0 HEAARN CCOc1ccccc1NC(=O)CN1CCCN(Cc2ccccc2)S1(=O)=O ZINC000021880461 568757167 /nfs/dbraw/zinc/75/71/67/568757167.db2.gz KYSUJTRCMUCEHG-UHFFFAOYSA-N 0 0 403.504 2.477 50 0 HEAARN CCCSCCCNC(=O)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1 ZINC000021881820 568757333 /nfs/dbraw/zinc/75/73/33/568757333.db2.gz VXSWYXBBKLVSJQ-UHFFFAOYSA-N 0 0 412.515 2.396 50 0 HEAARN COc1ccc(OC)c(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)c1 ZINC000000958868 568758117 /nfs/dbraw/zinc/75/81/17/568758117.db2.gz BIOISBFTCGQLAS-UHFFFAOYSA-N 0 0 400.460 2.388 50 0 HEAARN CC(C)(C)NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(C)(C)C)cc1 ZINC000096579947 568762252 /nfs/dbraw/zinc/76/22/52/568762252.db2.gz MTMWWLSHVHDHHI-MRXNPFEDSA-N 0 0 409.552 2.283 50 0 HEAARN CCOC(=O)CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cn2)CC1 ZINC000022352745 568766819 /nfs/dbraw/zinc/76/68/19/568766819.db2.gz QFPJIFOVDWIWPQ-UHFFFAOYSA-N 0 0 414.462 2.309 50 0 HEAARN O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC[C@H]1c1cccnc1 ZINC000001088448 568768956 /nfs/dbraw/zinc/76/89/56/568768956.db2.gz ISXZKHLOIVJBPV-FQEVSTJZSA-N 0 0 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/nfs/dbraw/zinc/13/71/46/569137146.db2.gz HQNXSKFLFFCTMQ-UHFFFAOYSA-N 0 0 407.492 2.469 50 0 HEAARN COc1ccccc1CNC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)c(C)c1 ZINC000064963945 569137167 /nfs/dbraw/zinc/13/71/67/569137167.db2.gz WSVARPSBQGOMQH-GOSISDBHSA-N 0 0 416.499 2.308 50 0 HEAARN Cc1nn(C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000064967093 569137676 /nfs/dbraw/zinc/13/76/76/569137676.db2.gz GPDODEFQNLRCTF-UHFFFAOYSA-N 0 0 407.536 2.377 50 0 HEAARN Cc1cccc(NC(=O)CSc2nc3nccnc3c(=O)n2C[C@@H]2CCCO2)c1 ZINC000006818597 569138457 /nfs/dbraw/zinc/13/84/57/569138457.db2.gz CMTGHUAXBBZAEV-HNNXBMFYSA-N 0 0 411.487 2.405 50 0 HEAARN Cc1ccc(CNC(=O)CNS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000006818513 569138482 /nfs/dbraw/zinc/13/84/82/569138482.db2.gz NBKWHEZGSUZYLJ-UHFFFAOYSA-N 0 0 403.323 2.414 50 0 HEAARN C[C@@H]1CCC[C@@H](C)N1C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C ZINC000006818717 569139029 /nfs/dbraw/zinc/13/90/29/569139029.db2.gz RVLDAEZXJWVKDT-HUUCEWRRSA-N 0 0 421.563 2.351 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cccnc3Cl)CC2)c1 ZINC000036329944 569139344 /nfs/dbraw/zinc/13/93/44/569139344.db2.gz YBSCLSTUSAZFDP-UHFFFAOYSA-N 0 0 422.938 2.297 50 0 HEAARN CN1CCN(CC(=O)N2N=C(c3cccc(F)c3)C[C@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036345621 569143396 /nfs/dbraw/zinc/14/33/96/569143396.db2.gz KJCVOJWYVHOTMF-FQEVSTJZSA-N 0 0 424.476 2.480 50 0 HEAARN COc1cccc(C(=O)N2CCC([C@H](NC(=O)C(C)C)C(=O)NCC(C)C)CC2)c1 ZINC000036346464 569143573 /nfs/dbraw/zinc/14/35/73/569143573.db2.gz POTFEVZKFFSDDO-FQEVSTJZSA-N 0 0 417.550 2.460 50 0 HEAARN COc1ccc(Cc2nnc(NC(=O)Cn3cnc4ccccc4c3=O)s2)cc1 ZINC000036358087 569149392 /nfs/dbraw/zinc/14/93/92/569149392.db2.gz ABJDFYYQJCHFQM-UHFFFAOYSA-N 0 0 407.455 2.486 50 0 HEAARN COc1cc(CNC(=O)c2nn(-c3ccccc3)c3c2ncn(C)c3=O)cc(OC)c1 ZINC000064998266 569149880 /nfs/dbraw/zinc/14/98/80/569149880.db2.gz MQLCQODHSQXUDK-UHFFFAOYSA-N 0 0 419.441 2.066 50 0 HEAARN CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N4CCCCC4)c(C)cc32)no1 ZINC000065022731 569155606 /nfs/dbraw/zinc/15/56/06/569155606.db2.gz UCEZHKXCXJOBHZ-UHFFFAOYSA-N 0 0 420.491 2.041 50 0 HEAARN CCC(=O)Nc1ccc(OCc2cc(C(=O)NCCCN3CCOCC3)no2)cc1 ZINC000065027243 569155958 /nfs/dbraw/zinc/15/59/58/569155958.db2.gz RWHMJAMBLDENBU-UHFFFAOYSA-N 0 0 416.478 2.054 50 0 HEAARN Cc1nc(-c2ccc(Cl)cc2)n(Cc2cc(=O)n3ccccc3n2)c(=O)c1CCO ZINC000169754281 569161065 /nfs/dbraw/zinc/16/10/65/569161065.db2.gz PYYSXYKFXAGBKG-UHFFFAOYSA-N 0 0 422.872 2.463 50 0 HEAARN COc1ccc(CCNC(=O)CCn2ccn3nc4c(c3c2=O)CCCC4)cc1OC ZINC000169760140 569161702 /nfs/dbraw/zinc/16/17/02/569161702.db2.gz IWSRKOOSBUTDBG-UHFFFAOYSA-N 0 0 424.501 2.141 50 0 HEAARN Cn1c(=O)n(CC(=O)Nc2ccccc2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21 ZINC000065057115 569163015 /nfs/dbraw/zinc/16/30/15/569163015.db2.gz YSJQGZCOYWBDGX-UHFFFAOYSA-N 0 0 421.844 2.449 50 0 HEAARN O=C(NC1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nonc32)C1 ZINC000002498974 569165201 /nfs/dbraw/zinc/16/52/01/569165201.db2.gz FCFMAZONURIEES-CQSZACIVSA-N 0 0 406.508 2.463 50 0 HEAARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(C(=O)OC)s1 ZINC000036392278 569167493 /nfs/dbraw/zinc/16/74/93/569167493.db2.gz GGEPXXHHGLLVMS-UHFFFAOYSA-N 0 0 404.444 2.407 50 0 HEAARN C[C@H]1Cc2ccccc2N1C(=O)c1ccc(=O)n(CC(=O)N2CCc3ccccc32)n1 ZINC000065076404 569170161 /nfs/dbraw/zinc/17/01/61/569170161.db2.gz CKVBEHNGKLTWKE-INIZCTEOSA-N 0 0 414.465 2.424 50 0 HEAARN COc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cn1 ZINC000169777292 569173098 /nfs/dbraw/zinc/17/30/98/569173098.db2.gz BSFWOAJYVBOVGZ-UHFFFAOYSA-N 0 0 411.437 2.182 50 0 HEAARN CCc1noc(-c2cn(C3CCN(C(=O)c4ccc(OC)cc4OC)CC3)nn2)n1 ZINC000169777361 569173749 /nfs/dbraw/zinc/17/37/49/569173749.db2.gz HKJBOXHCYGDHGU-UHFFFAOYSA-N 0 0 412.450 2.385 50 0 HEAARN CCOc1ccccc1N(C)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000006893341 569174786 /nfs/dbraw/zinc/17/47/86/569174786.db2.gz NBONAZVMVSWARU-UHFFFAOYSA-N 0 0 418.471 2.243 50 0 HEAARN CCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2ccc(C(C)=O)cc2)c1=O ZINC000065101410 569177353 /nfs/dbraw/zinc/17/73/53/569177353.db2.gz CAENBCHGPCYHLU-UHFFFAOYSA-N 0 0 420.469 2.307 50 0 HEAARN CNC(=O)CCc1nc2ccccc2n(CC(=O)NCc2ccccc2Cl)c1=O ZINC000065101551 569178265 /nfs/dbraw/zinc/17/82/65/569178265.db2.gz MRNUVIVCMTWYRJ-UHFFFAOYSA-N 0 0 412.877 2.045 50 0 HEAARN Cc1cc2c(cc1NS(=O)(=O)c1ccc3c(c1)CCCC3)n(C)c(=O)c(=O)n2C ZINC000006913846 569179788 /nfs/dbraw/zinc/17/97/88/569179788.db2.gz XXULPCZFMVXIHE-UHFFFAOYSA-N 0 0 413.499 2.225 50 0 HEAARN COCCNS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)cs1 ZINC000065116966 569180086 /nfs/dbraw/zinc/18/00/86/569180086.db2.gz NQTMANDFZKQMJL-UHFFFAOYSA-N 0 0 415.562 2.341 50 0 HEAARN O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2 ZINC000006917994 569181380 /nfs/dbraw/zinc/18/13/80/569181380.db2.gz KDNDAEUJZBYVKU-UHFFFAOYSA-N 0 0 409.442 2.295 50 0 HEAARN CCCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCC(C)CC3)cc21 ZINC000006920252 569181703 /nfs/dbraw/zinc/18/17/03/569181703.db2.gz IRMYWBBMFRJOKJ-UHFFFAOYSA-N 0 0 405.520 2.479 50 0 HEAARN O=c1n2cccc(S(=O)(=O)N3CCCCCC3)c2nn1CCc1ccccc1 ZINC000065129320 569181856 /nfs/dbraw/zinc/18/18/56/569181856.db2.gz GAHWBYRHQXUWSW-UHFFFAOYSA-N 0 0 400.504 2.303 50 0 HEAARN C[C@H]1CN(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)C[C@H](C)O1 ZINC000036437885 569182457 /nfs/dbraw/zinc/18/24/57/569182457.db2.gz SDUKFTLMRYTKOF-QWRGUYRKSA-N 0 0 410.323 2.218 50 0 HEAARN O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1ccc(F)c(F)c1 ZINC000065134285 569183259 /nfs/dbraw/zinc/18/32/59/569183259.db2.gz SSZBFQWSZUMFSD-UHFFFAOYSA-N 0 0 400.385 2.150 50 0 HEAARN COc1cccc(CNC(=O)c2ccc(CN3CCN(C(C)C)C(=O)C3=O)cc2)c1 ZINC000065129911 569183339 /nfs/dbraw/zinc/18/33/39/569183339.db2.gz ZIVTZMLWRKQPRQ-UHFFFAOYSA-N 0 0 409.486 2.204 50 0 biogenic HEAARN O=C(Cn1nc2c(N3CCCCCC3)nccn2c1=O)NCc1ccc(Cl)cc1 ZINC000065151685 569185785 /nfs/dbraw/zinc/18/57/85/569185785.db2.gz WALAPSZDBKMSGX-UHFFFAOYSA-N 0 0 414.897 2.241 50 0 HEAARN O=C(Cn1nc2c(N3CCCCCC3)nccn2c1=O)NCc1ccccc1Cl ZINC000065151684 569185787 /nfs/dbraw/zinc/18/57/87/569185787.db2.gz NUGXSJWAFLKDTJ-UHFFFAOYSA-N 0 0 414.897 2.241 50 0 HEAARN O=C(Cn1nc2c(N3CCc4ccccc4C3)nccn2c1=O)Nc1ccc(F)cc1 ZINC000065151573 569185812 /nfs/dbraw/zinc/18/58/12/569185812.db2.gz SAVGTLQFCITSSP-UHFFFAOYSA-N 0 0 418.432 2.232 50 0 HEAARN CCc1ccc(NC(=O)c2cn(CC)nc2S(=O)(=O)N2CCSCC2)cc1 ZINC000065152009 569185902 /nfs/dbraw/zinc/18/59/02/569185902.db2.gz OJRIPESTBKXQDV-UHFFFAOYSA-N 0 0 408.549 2.455 50 0 HEAARN Cc1ccccc1CN(C)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000006935974 569186427 /nfs/dbraw/zinc/18/64/27/569186427.db2.gz NNMRJNIGQSLNHJ-UHFFFAOYSA-N 0 0 404.488 2.045 50 0 HEAARN Cc1c2c(nn1-c1ccc(C)cc1)c(=O)n(CCCC(=O)N1CCOCC1)nc2C ZINC000006944859 569187227 /nfs/dbraw/zinc/18/72/27/569187227.db2.gz VUJCRPBWTIVCFH-UHFFFAOYSA-N 0 0 409.490 2.146 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1 ZINC000006946349 569187395 /nfs/dbraw/zinc/18/73/95/569187395.db2.gz ILIOIWVLDHHATB-MRXNPFEDSA-N 0 0 404.488 2.287 50 0 HEAARN COC(=O)c1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCCCCC2)c1 ZINC000065152556 569187525 /nfs/dbraw/zinc/18/75/25/569187525.db2.gz LQHYVHYCHYOFHF-UHFFFAOYSA-N 0 0 420.491 2.024 50 0 HEAARN O=C(NCCCN1CCCC1=O)[C@@H]1c2ccccc2CC(=O)N1Cc1ccccc1 ZINC000065170090 569189080 /nfs/dbraw/zinc/18/90/80/569189080.db2.gz NUIMBPSDNAMKCH-QHCPKHFHSA-N 0 0 405.498 2.441 50 0 HEAARN Cn1cc(CCN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2cccnc21 ZINC000065164753 569189398 /nfs/dbraw/zinc/18/93/98/569189398.db2.gz OWXBQZHHCBVOMU-UHFFFAOYSA-N 0 0 420.485 2.401 50 0 HEAARN CCN1CCN(C(=O)c2ccc3c(c2)nc2n3CCN(Cc3ccccc3)C2=O)CC1 ZINC000065172547 569189846 /nfs/dbraw/zinc/18/98/46/569189846.db2.gz RHNIQSMEALGEEL-UHFFFAOYSA-N 0 0 417.513 2.470 50 0 HEAARN CCCn1c(COC(=O)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000006975801 569192423 /nfs/dbraw/zinc/19/24/23/569192423.db2.gz ORTVBPISDPVFJI-UHFFFAOYSA-N 0 0 409.508 2.166 50 0 HEAARN COc1ccccc1CNC(=O)c1nn(-c2ccc(F)c(F)c2)c(OC)cc1=O ZINC000065197980 569193284 /nfs/dbraw/zinc/19/32/84/569193284.db2.gz JLFWOOMWYSVGTH-UHFFFAOYSA-N 0 0 401.369 2.458 50 0 HEAARN COc1ccc(NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3-c2ccc(F)cc2)cc1 ZINC000065197129 569195025 /nfs/dbraw/zinc/19/50/25/569195025.db2.gz OBYDBFISXJNHDT-UHFFFAOYSA-N 0 0 420.400 2.484 50 0 HEAARN COc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cc(C)ccc2OC)c1N ZINC000006999800 569196816 /nfs/dbraw/zinc/19/68/16/569196816.db2.gz YTWCLCGODQOJBJ-UHFFFAOYSA-N 0 0 410.434 2.077 50 0 HEAARN CCc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccc(OC)c2)c1N ZINC000006999544 569196863 /nfs/dbraw/zinc/19/68/63/569196863.db2.gz PYISDSNSICSEQQ-UHFFFAOYSA-N 0 0 408.462 2.000 50 0 HEAARN COc1ccc(CC(=O)N[C@@H](C)C(=O)N2CCN(c3ccccn3)CC2)c(Cl)c1 ZINC000065212894 569197492 /nfs/dbraw/zinc/19/74/92/569197492.db2.gz TZSDAVAFDKFTTO-HNNXBMFYSA-N 0 0 416.909 2.140 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1ccccc1CC ZINC000007006771 569199775 /nfs/dbraw/zinc/19/97/75/569199775.db2.gz UVJVDQRPOOCRTD-UHFFFAOYSA-N 0 0 407.492 2.288 50 0 HEAARN CCOC(=O)C1CCN(C(=O)C2CCN(c3cncnc3N3CCCC3)CC2)CC1 ZINC000065226374 569199819 /nfs/dbraw/zinc/19/98/19/569199819.db2.gz KFRAKTZCKTVBLO-UHFFFAOYSA-N 0 0 415.538 2.095 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)NCc1cccc(C)c1 ZINC000007007143 569199984 /nfs/dbraw/zinc/19/99/84/569199984.db2.gz XKOOVRUORIXGDR-UHFFFAOYSA-N 0 0 421.519 2.054 50 0 HEAARN C[C@@H](NC(=O)C1CCN(c2cncnc2N2CCN(C)CC2)CC1)c1ccccc1 ZINC000065226858 569200129 /nfs/dbraw/zinc/20/01/29/569200129.db2.gz MREVLQJISVFLNQ-GOSISDBHSA-N 0 0 408.550 2.322 50 0 HEAARN COc1cc2cc(C(=O)N[C@H](C)C(=O)Nc3nccs3)[nH]c2c(OC)c1OC ZINC000036576418 569201163 /nfs/dbraw/zinc/20/11/63/569201163.db2.gz HEHIMLWSHWCFNK-SECBINFHSA-N 0 0 404.448 2.407 50 0 HEAARN Cc1nn(CC(=O)NCc2cccs2)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000007025450 569201584 /nfs/dbraw/zinc/20/15/84/569201584.db2.gz QNMISIDAMWGFLC-UHFFFAOYSA-N 0 0 410.565 2.298 50 0 HEAARN O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NC[C@H]1COc2ccccc2O1 ZINC000007019625 569201981 /nfs/dbraw/zinc/20/19/81/569201981.db2.gz PQGCXOWPHUGATN-NSHDSACASA-N 0 0 402.756 2.477 50 0 HEAARN O=C(NCc1ccc(Cl)cc1)C1CCN(c2cc(N3CCOCC3)ncn2)CC1 ZINC000065237222 569202645 /nfs/dbraw/zinc/20/26/45/569202645.db2.gz VNUMPIQRNOCCIT-UHFFFAOYSA-N 0 0 415.925 2.499 50 0 HEAARN O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCc2ccccc2C1 ZINC000036580049 569202982 /nfs/dbraw/zinc/20/29/82/569202982.db2.gz TVQXCUQKVLGXLX-GOSISDBHSA-N 0 0 421.453 2.201 50 0 HEAARN COc1cccc(CNC(=O)c2cn(-c3cc(N4CCSCC4)ncn3)cn2)c1 ZINC000065239993 569203577 /nfs/dbraw/zinc/20/35/77/569203577.db2.gz AQNRPGODWAMQSW-UHFFFAOYSA-N 0 0 410.503 2.154 50 0 HEAARN O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCC2(CC1)OCCO2 ZINC000065240042 569203580 /nfs/dbraw/zinc/20/35/80/569203580.db2.gz XBNOPSPSZORYSF-UHFFFAOYSA-N 0 0 406.446 2.385 50 0 HEAARN COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(OC)c1 ZINC000036593577 569204382 /nfs/dbraw/zinc/20/43/82/569204382.db2.gz MELGKIISZCKDQQ-AEFFLSMTSA-N 0 0 418.519 2.370 50 0 HEAARN CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4ncccn4)CC3)C2)ncn1 ZINC000065244951 569205013 /nfs/dbraw/zinc/20/50/13/569205013.db2.gz YFXNETRJSIPFQA-SFHVURJKSA-N 0 0 424.553 2.044 50 0 HEAARN O=S(=O)(c1ccc(-c2nnc(C3CC3)o2)o1)N1CCN(c2ccccn2)CC1 ZINC000065246329 569205555 /nfs/dbraw/zinc/20/55/55/569205555.db2.gz IHCRTQGKWKWRMC-UHFFFAOYSA-N 0 0 401.448 2.113 50 0 HEAARN CC(C)CN1CCn2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2C1=O ZINC000065254818 569207546 /nfs/dbraw/zinc/20/75/46/569207546.db2.gz WIIAUMDPUWNMHB-UHFFFAOYSA-N 0 0 416.547 2.111 50 0 HEAARN COc1ccc(CC(=O)N2CCN(C3=NC=CN4C3=NC[C@@H]4C)CC2)cc1Cl ZINC000065261097 569209674 /nfs/dbraw/zinc/20/96/74/569209674.db2.gz KXIMOIRNDXHKJN-AWEZNQCLSA-N 0 0 401.898 2.021 50 0 HEAARN O=C(NCc1cccnc1)[C@@H]1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2 ZINC000065259754 569210742 /nfs/dbraw/zinc/21/07/42/569210742.db2.gz YVIODHCSCRSEPV-IBGZPJMESA-N 0 0 414.531 2.364 50 0 biogenic HEAARN CCOC(=O)[C@@H]1CCCN(c2c(=O)c(=O)c2NCCCN(CC)c2ccccc2)C1 ZINC000013147360 569211731 /nfs/dbraw/zinc/21/17/31/569211731.db2.gz IZDPGOWWRZJLNB-QGZVFWFLSA-N 0 0 413.518 2.391 50 0 HEAARN COc1ccc2c(ccn2CC(=O)NCC[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000524731392 569212334 /nfs/dbraw/zinc/21/23/34/569212334.db2.gz VREDRVMSHSWCDT-MJGOQNOKSA-N 0 0 420.513 2.047 50 0 HEAARN CSCC[C@@H](C(=O)Nc1nnc(C2CCC2)[nH]1)n1c(=O)[nH]c2ccccc2c1=O ZINC000524732775 569212816 /nfs/dbraw/zinc/21/28/16/569212816.db2.gz MXMWJODEWNLXIB-AWEZNQCLSA-N 0 0 414.491 2.421 50 0 HEAARN Cn1c(CCNC(=O)c2ccc3c(c2)n(C)c(=O)c2ccnn23)nc2ccccc21 ZINC000065270645 569213380 /nfs/dbraw/zinc/21/33/80/569213380.db2.gz DIANDIZSHSZZTM-UHFFFAOYSA-N 0 0 400.442 2.045 50 0 HEAARN CC(C)C(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)NCc2ccco2)CC3)CC1 ZINC000065273632 569216177 /nfs/dbraw/zinc/21/61/77/569216177.db2.gz CJQGYIFFRIIFDR-OAHLLOKOSA-N 0 0 416.547 2.462 50 0 HEAARN CC[C@@]1(N2CCN(C(=O)COc3cccc(Cl)c3)CC2)CCN(C(=O)NC)C1 ZINC000065292066 569217769 /nfs/dbraw/zinc/21/77/69/569217769.db2.gz JTLFGNUIEZGZRR-HXUWFJFHSA-N 0 0 408.930 2.057 50 0 HEAARN COc1cccc(NC(=O)Cn2nc3nc(Nc4ccc(F)cc4)ccn3c2=O)c1 ZINC000065308121 569220169 /nfs/dbraw/zinc/22/01/69/569220169.db2.gz RVGRHKHWKOGLKW-UHFFFAOYSA-N 0 0 408.393 2.421 50 0 HEAARN COC(=O)c1ccc2c(c1)nc(N1CCSC1)n(-c1ccc3c(c1)OCO3)c2=O ZINC000065306673 569220675 /nfs/dbraw/zinc/22/06/75/569220675.db2.gz ZEAPLXXLQNLDPE-UHFFFAOYSA-N 0 0 411.439 2.412 50 0 HEAARN Cc1cc(N2CCN(C(=O)[C@@H](C)Oc3cccc(Cl)c3)CC2)nc2nncn21 ZINC000065311733 569220991 /nfs/dbraw/zinc/22/09/91/569220991.db2.gz HTBRBOSQLVAXME-CQSZACIVSA-N 0 0 400.870 2.202 50 0 HEAARN CCCc1cc(N2CCN(C(=O)COc3cccc(C)c3)CC2)nc2nnc(C)n21 ZINC000065312118 569221202 /nfs/dbraw/zinc/22/12/02/569221202.db2.gz IKMQRLJEPWHBTN-UHFFFAOYSA-N 0 0 408.506 2.421 50 0 HEAARN O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 ZINC000007124534 569224357 /nfs/dbraw/zinc/22/43/57/569224357.db2.gz NIGZJLSFYYJWRQ-UHFFFAOYSA-N 0 0 408.863 2.439 50 0 HEAARN COc1ccccc1CNC(=O)C(=O)NC[C@@](O)(c1ccoc1)c1cccs1 ZINC000238823443 569225306 /nfs/dbraw/zinc/22/53/06/569225306.db2.gz DEJBAIUGIANXJE-HXUWFJFHSA-N 0 0 400.456 2.018 50 0 HEAARN O=S(=O)(NCc1nnc2ccc(-c3cccs3)nn21)c1ccc2c(c1)CCO2 ZINC000238825923 569225319 /nfs/dbraw/zinc/22/53/19/569225319.db2.gz DTACBWWYXKZHHI-UHFFFAOYSA-N 0 0 413.484 2.266 50 0 HEAARN CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCCO3)ccc1Cl ZINC000036733200 569226498 /nfs/dbraw/zinc/22/64/98/569226498.db2.gz KEHFJPACUOZCCR-UHFFFAOYSA-N 0 0 410.879 2.292 50 0 HEAARN COc1ccccc1CNC(=O)C(=O)NC[C@](O)(c1ccco1)c1cccs1 ZINC000238901425 569228003 /nfs/dbraw/zinc/22/80/03/569228003.db2.gz RNGSFONQVIRXEP-FQEVSTJZSA-N 0 0 400.456 2.018 50 0 HEAARN Cn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1C(F)(F)F ZINC000007197938 569228330 /nfs/dbraw/zinc/22/83/30/569228330.db2.gz ASUPFSJCGUWHRF-UHFFFAOYSA-N 0 0 405.427 2.214 50 0 HEAARN CC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)cc1 ZINC000007207127 569228520 /nfs/dbraw/zinc/22/85/20/569228520.db2.gz CDFMJGIJVIIUJA-BTYIYWSLSA-N 0 0 418.396 2.374 50 0 HEAARN CC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)cc1 ZINC000007207126 569228558 /nfs/dbraw/zinc/22/85/58/569228558.db2.gz CDFMJGIJVIIUJA-VFNWGFHPSA-N 0 0 418.396 2.374 50 0 HEAARN CCNC(=O)[C@@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000007227636 569229631 /nfs/dbraw/zinc/22/96/31/569229631.db2.gz LCMDGCHTVSATDF-CQSZACIVSA-N 0 0 419.503 2.141 50 0 HEAARN Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCC3(CC2)OCCO3)c(C)c1C ZINC000036834654 569230088 /nfs/dbraw/zinc/23/00/88/569230088.db2.gz YJMBTSKGMYFBFG-UHFFFAOYSA-N 0 0 424.563 2.263 50 0 HEAARN CC(C)n1cnnc1SCC(=O)NCC(=O)Nc1ccccc1Br ZINC000007289353 569232140 /nfs/dbraw/zinc/23/21/40/569232140.db2.gz BVZMBXSQENXDEE-UHFFFAOYSA-N 0 0 412.313 2.469 50 0 HEAARN CCOc1ccccc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000007310906 569232760 /nfs/dbraw/zinc/23/27/60/569232760.db2.gz HAZHUSOKJSIKFS-UHFFFAOYSA-N 0 0 410.517 2.349 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(Cc3ccco3)CC2)cc1 ZINC000065547345 569234757 /nfs/dbraw/zinc/23/47/57/569234757.db2.gz HQBWAVKCOLNOQU-FQEVSTJZSA-N 0 0 417.531 2.086 50 0 HEAARN CCOC(=O)c1ccc(N2CCCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nc1 ZINC000065592439 569236837 /nfs/dbraw/zinc/23/68/37/569236837.db2.gz WIGDESPAFOQFEH-IBGZPJMESA-N 0 0 411.458 2.137 50 0 HEAARN O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000007407934 569236901 /nfs/dbraw/zinc/23/69/01/569236901.db2.gz RYAKDDZTHNSPOO-UHFFFAOYSA-N 0 0 408.382 2.308 50 0 HEAARN COC(=O)N1CCC(NC(=O)C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)CC1 ZINC000065607869 569237449 /nfs/dbraw/zinc/23/74/49/569237449.db2.gz HNRQOGGTALWVFT-UHFFFAOYSA-N 0 0 424.457 2.224 50 0 HEAARN CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)n1 ZINC000007420571 569237509 /nfs/dbraw/zinc/23/75/09/569237509.db2.gz LLLSNTLJCGZUNO-OAHLLOKOSA-N 0 0 420.473 2.208 50 0 HEAARN Cc1nc2ncnn2c(C)c1CCC(=O)NCCc1cc(Cl)c2c(c1)OCCO2 ZINC000037127939 569237717 /nfs/dbraw/zinc/23/77/17/569237717.db2.gz XJCQQYPCOGORPE-UHFFFAOYSA-N 0 0 415.881 2.457 50 0 HEAARN Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1 ZINC000007423120 569237863 /nfs/dbraw/zinc/23/78/63/569237863.db2.gz XSSZFXVBBLGFCV-UHFFFAOYSA-N 0 0 403.398 2.111 50 0 HEAARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)NCc1ccc(F)cc1 ZINC000037133373 569238646 /nfs/dbraw/zinc/23/86/46/569238646.db2.gz FBIADFMFNHJZNK-UHFFFAOYSA-N 0 0 422.407 2.390 50 0 HEAARN O=C(CCS(=O)(=O)c1ccccc1)NC[C@H](c1ccoc1)N1CCSCC1 ZINC000240067977 569239930 /nfs/dbraw/zinc/23/99/30/569239930.db2.gz SGFDBAHGHIATKY-GOSISDBHSA-N 0 0 408.545 2.350 50 0 HEAARN CCCCOCCOCCOCCS(=O)(=O)Nc1ccc(-n2cccn2)cc1 ZINC000170595641 569241674 /nfs/dbraw/zinc/24/16/74/569241674.db2.gz CBPYFLCKUVSWHN-UHFFFAOYSA-N 0 0 411.524 2.464 50 0 HEAARN COC(=O)[C@@H](NC(=O)CCCc1ccc2c(c1)CC(=O)N2)c1ccc(OC)c(O)c1 ZINC000170598354 569242367 /nfs/dbraw/zinc/24/23/67/569242367.db2.gz RSJGWQPDTWBBHV-NRFANRHFSA-N 0 0 412.442 2.249 50 0 HEAARN O=c1[nH]c(CN2CCN(C(=S)NC3CC3)CC2)nc2sc3c(c21)CCCC3 ZINC000007502817 569243371 /nfs/dbraw/zinc/24/33/71/569243371.db2.gz BJYVGAWMUQSNRD-UHFFFAOYSA-N 0 0 403.577 2.018 50 0 HEAARN Cc1cc(C(=O)OCc2cnoc2C)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 ZINC000170610741 569245435 /nfs/dbraw/zinc/24/54/35/569245435.db2.gz SULAZTANLSKIKI-UHFFFAOYSA-N 0 0 403.460 2.454 50 0 HEAARN CC(C)(C)c1ccc(C(=O)N2CSC[C@H]2C(=O)N2CCC[C@H](C(N)=O)C2)cc1 ZINC000170621556 569248437 /nfs/dbraw/zinc/24/84/37/569248437.db2.gz SUKVLIZHVKEDTM-RDJZCZTQSA-N 0 0 403.548 2.223 50 0 HEAARN NC(=O)c1c2c(sc1NC(=O)CSc1nnnn1Cc1ccccc1)CCC2 ZINC000009908773 569251705 /nfs/dbraw/zinc/25/17/05/569251705.db2.gz UTIJCPLVZXCYAW-UHFFFAOYSA-N 0 0 414.516 2.101 50 0 HEAARN COC(=O)c1ccc([C@H]2CC(=O)Nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000071283031 569252568 /nfs/dbraw/zinc/25/25/68/569252568.db2.gz CCEMEOOKAMMDNL-HUUCEWRRSA-N 0 0 403.460 2.461 50 0 HEAARN Cn1c(=O)c2c(SCC(=O)Nc3ccccc3C(F)(F)F)ccnc2n(C)c1=O ZINC000010217034 569253456 /nfs/dbraw/zinc/25/34/56/569253456.db2.gz NELIEXHIRYGELO-UHFFFAOYSA-N 0 0 424.404 2.382 50 0 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O=C1C[C@H](CNS(=O)(=O)c2cccc(Cl)c2)CN1c1ccc2c(c1)OCO2 ZINC000009037486 571213998 /nfs/dbraw/zinc/21/39/98/571213998.db2.gz DDCJBJUQQHZLNP-GFCCVEGCSA-N 0 0 408.863 2.400 50 0 HEAARN Cc1cc(NC(=O)[C@@H](C)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)no1 ZINC000009050174 571216067 /nfs/dbraw/zinc/21/60/67/571216067.db2.gz PBQBBMBSEVZZJE-CYBMUJFWSA-N 0 0 400.435 2.389 50 0 HEAARN CC1=NN(C(C)C)c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1 ZINC000009059749 571217199 /nfs/dbraw/zinc/21/71/99/571217199.db2.gz JYKSLZSOOWMXJQ-UHFFFAOYSA-N 0 0 400.870 2.203 50 0 HEAARN CN(CC(=O)N1CCC[C@H](C2OCCO2)C1)C(=O)c1ccc(Br)s1 ZINC000069294145 571218251 /nfs/dbraw/zinc/21/82/51/571218251.db2.gz NZPNHQGEEFNLBO-NSHDSACASA-N 0 0 417.325 2.194 50 0 HEAARN CSc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C ZINC000009096935 571221097 /nfs/dbraw/zinc/22/10/97/571221097.db2.gz MKSMETIDXCXTJO-UHFFFAOYSA-N 0 0 423.516 2.158 50 0 HEAARN CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000009119535 571224776 /nfs/dbraw/zinc/22/47/76/571224776.db2.gz GKWWWHFKSVTORZ-UHFFFAOYSA-N 0 0 422.528 2.268 50 0 HEAARN NC(=O)c1c2c(sc1NC(=O)COC(=O)c1ccc(Br)o1)CCC2 ZINC000009120578 571225471 /nfs/dbraw/zinc/22/54/71/571225471.db2.gz BOHBJNGTLVNLFE-UHFFFAOYSA-N 0 0 413.249 2.487 50 0 HEAARN COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c1 ZINC000009124021 571225884 /nfs/dbraw/zinc/22/58/84/571225884.db2.gz NBFYJHHJSYAHEF-UHFFFAOYSA-N 0 0 421.432 2.244 50 0 HEAARN COC(=O)CCNS(=O)(=O)c1ccc(NCC(=O)Nc2cccc(C)c2C)cc1 ZINC000009155688 571231750 /nfs/dbraw/zinc/23/17/50/571231750.db2.gz KJYIBRPGPQHKKS-UHFFFAOYSA-N 0 0 419.503 2.195 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 ZINC000009191414 571235510 /nfs/dbraw/zinc/23/55/10/571235510.db2.gz BRGAPCZLCVQROC-UHFFFAOYSA-N 0 0 421.434 2.387 50 0 HEAARN CS(=O)(=O)N1CCC[C@H](NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)C1 ZINC000069665752 571237620 /nfs/dbraw/zinc/23/76/20/571237620.db2.gz JAOVWIKXMHINPE-AWEZNQCLSA-N 0 0 422.528 2.340 50 0 HEAARN COc1ccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)cc1 ZINC000009287525 571245189 /nfs/dbraw/zinc/24/51/89/571245189.db2.gz CZKYOYWSWXSCQQ-UHFFFAOYSA-N 0 0 415.519 2.206 50 0 HEAARN CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5cc(C)on5)C(=O)[C@H]24)O3)c1 ZINC000009304648 571246367 /nfs/dbraw/zinc/24/63/67/571246367.db2.gz BHVPIWQSEUYNDZ-YDGKCNFYSA-N 0 0 423.425 2.085 50 0 HEAARN CN1c2ccccc2[C@H](NC(=O)C(=O)NCCc2c[nH]c3ccc(Cl)cc23)C1=O ZINC000009305509 571246569 /nfs/dbraw/zinc/24/65/69/571246569.db2.gz SJXGWRJICLZADD-SFHVURJKSA-N 0 0 410.861 2.314 50 0 HEAARN Nc1nc(CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)nc(Nc2ccccc2)n1 ZINC000009336569 571249130 /nfs/dbraw/zinc/24/91/30/571249130.db2.gz ZCINQMUOUHKFDI-JOCHJYFZSA-N 0 0 415.457 2.481 50 0 HEAARN O=C(c1n[nH]c2ccccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009338203 571249481 /nfs/dbraw/zinc/24/94/81/571249481.db2.gz MRUILWGLTZZSBF-UHFFFAOYSA-N 0 0 402.451 2.239 50 0 HEAARN COC(=O)c1c2c(sc1NC(=O)N1CCN(C(=O)C3CC3)CC1)COC(C)(C)C2 ZINC000009340194 571249707 /nfs/dbraw/zinc/24/97/07/571249707.db2.gz WDABTLCZRXMYHS-UHFFFAOYSA-N 0 0 421.519 2.472 50 0 HEAARN Cn1nc(CC(=O)Nc2ccc(CN3C(=O)CSC3=O)cc2)c2ccccc2c1=O ZINC000069951000 571251094 /nfs/dbraw/zinc/25/10/94/571251094.db2.gz YRWCUPKOYDDJOF-UHFFFAOYSA-N 0 0 422.466 2.310 50 0 HEAARN C[C@@H](NC(=O)CSc1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1 ZINC000009376995 571253000 /nfs/dbraw/zinc/25/30/00/571253000.db2.gz LNZOZCIRZXPWFZ-GFCCVEGCSA-N 0 0 408.501 2.075 50 0 HEAARN COc1ccc(Cl)cc1NC(=O)Cn1cnc2c(nnn2Cc2ccccc2)c1=O ZINC000009412620 571255967 /nfs/dbraw/zinc/25/59/67/571255967.db2.gz XXPFPOUCDRQELE-UHFFFAOYSA-N 0 0 424.848 2.337 50 0 HEAARN CCc1ccc2c(c1)[C@@]1(SC(NC(C)=O)=NN1C(C)=O)C(=O)N2Cc1cccnc1 ZINC000009422381 571257347 /nfs/dbraw/zinc/25/73/47/571257347.db2.gz DBCYHSQBDMIROV-OAQYLSRUSA-N 0 0 423.498 2.346 50 0 HEAARN O=C(NCc1ccccn1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000009422036 571257359 /nfs/dbraw/zinc/25/73/59/571257359.db2.gz FYCHSYFCUREIIR-UHFFFAOYSA-N 0 0 402.454 2.309 50 0 HEAARN COc1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1 ZINC000009440226 571259142 /nfs/dbraw/zinc/25/91/42/571259142.db2.gz JWTRIJRIRWHREH-UHFFFAOYSA-N 0 0 424.862 2.482 50 0 HEAARN CN(Cc1ccc2c(c1)OCCO2)C(=O)CCn1nc(-c2cccs2)oc1=O ZINC000009448561 571259668 /nfs/dbraw/zinc/25/96/68/571259668.db2.gz TUPBZRBLVWLIDJ-UHFFFAOYSA-N 0 0 401.444 2.385 50 0 HEAARN C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCCn1ccc2ccccc21 ZINC000009470881 571261549 /nfs/dbraw/zinc/26/15/49/571261549.db2.gz KGLRHQVRRVQJRR-HNNXBMFYSA-N 0 0 410.499 2.275 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nccn1C ZINC000009491169 571262769 /nfs/dbraw/zinc/26/27/69/571262769.db2.gz HKALCOGOEHELNE-UHFFFAOYSA-N 0 0 424.548 2.334 50 0 HEAARN C[C@@H](OC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)C(=O)N1CCNC1=O ZINC000009494489 571263002 /nfs/dbraw/zinc/26/30/02/571263002.db2.gz LMHZKYMXAIOFRT-LLVKDONJSA-N 0 0 402.428 2.283 50 0 HEAARN Cc1cc(C(=O)Cn2c(=O)c(F)cn([C@@H]3CCCO3)c2=O)c(C)n1Cc1ccco1 ZINC000009512726 571264256 /nfs/dbraw/zinc/26/42/56/571264256.db2.gz SZPQEKASPJVNDU-IBGZPJMESA-N 0 0 415.421 2.401 50 0 HEAARN CCc1nn2c(nc(CSc3nnc(NC[C@H]4CCCO4)s3)cc2=O)s1 ZINC000009513899 571264510 /nfs/dbraw/zinc/26/45/10/571264510.db2.gz GYSLJHQIPWDGBO-SNVBAGLBSA-N 0 0 410.550 2.448 50 0 HEAARN COc1ccccc1-c1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000009517556 571265238 /nfs/dbraw/zinc/26/52/38/571265238.db2.gz WLAPYUUWMCAHQM-UHFFFAOYSA-N 0 0 421.482 2.390 50 0 HEAARN Cc1ccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)cc1 ZINC000009517159 571265313 /nfs/dbraw/zinc/26/53/13/571265313.db2.gz IBGZECLZJGGTBV-GOSISDBHSA-N 0 0 407.517 2.477 50 0 HEAARN COc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)cc1 ZINC000009526809 571265980 /nfs/dbraw/zinc/26/59/80/571265980.db2.gz YBDGJTNYUZOIIR-UHFFFAOYSA-N 0 0 410.449 2.184 50 0 biogenic HEAARN Cc1ccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc1 ZINC000009526744 571265999 /nfs/dbraw/zinc/26/59/99/571265999.db2.gz GMCMEHOXBHQZNO-UHFFFAOYSA-N 0 0 404.514 2.331 50 0 HEAARN COc1ccc(CNC(=O)[C@H](NS(=O)(=O)c2cccs2)C(C)C)cc1OC ZINC000009528452 571266322 /nfs/dbraw/zinc/26/63/22/571266322.db2.gz IIDXYUWDCDQPOI-QGZVFWFLSA-N 0 0 412.533 2.385 50 0 HEAARN COc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OC ZINC000009545310 571267507 /nfs/dbraw/zinc/26/75/07/571267507.db2.gz AJQQJLSUZJDYCB-UHFFFAOYSA-N 0 0 424.450 2.116 50 0 HEAARN CCOc1ccc(N2C[C@H](C(=O)NCc3nnnn3C3CCCCC3)CC2=O)cc1 ZINC000009570988 571268856 /nfs/dbraw/zinc/26/88/56/571268856.db2.gz JXYIRRNWSUGXNM-OAHLLOKOSA-N 0 0 412.494 2.246 50 0 HEAARN CCCCn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)N2 ZINC000009596190 571272395 /nfs/dbraw/zinc/27/23/95/571272395.db2.gz JTJLVSPVJZKNTL-CYBMUJFWSA-N 0 0 404.854 2.065 50 0 HEAARN NS(=O)(=O)c1ccc(CCNc2nccn(-c3cccc(Cl)c3)c2=O)cc1 ZINC000009639181 571275484 /nfs/dbraw/zinc/27/54/84/571275484.db2.gz AGMQNFZEZVPPCL-UHFFFAOYSA-N 0 0 404.879 2.188 50 0 HEAARN NC(=O)c1ccccc1NC(=O)Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1 ZINC000009659353 571276891 /nfs/dbraw/zinc/27/68/91/571276891.db2.gz KWNMOYMEKLMFMZ-UHFFFAOYSA-N 0 0 424.438 2.404 50 0 HEAARN Cn1cc(C(=O)NCc2ccc(F)cc2)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21 ZINC000009659634 571276976 /nfs/dbraw/zinc/27/69/76/571276976.db2.gz SZNHDUWMWJTSKJ-UHFFFAOYSA-N 0 0 410.380 2.226 50 0 HEAARN COc1cccc(NC(=O)Cn2c3cccnc3c(=O)n(Cc3ccccc3)c2=O)c1 ZINC000009660555 571277328 /nfs/dbraw/zinc/27/73/28/571277328.db2.gz QEBDYETYDKOIDG-UHFFFAOYSA-N 0 0 416.437 2.254 50 0 HEAARN O=C(NCc1ccc(OCc2ccccc2)cc1)C1CN(C(=O)c2cnccn2)C1 ZINC000070809084 571278265 /nfs/dbraw/zinc/27/82/65/571278265.db2.gz NLFVJKLGMIRIBZ-UHFFFAOYSA-N 0 0 402.454 2.444 50 0 HEAARN Cc1[nH]c(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1C(=O)N1CCCCC1 ZINC000009684440 571279423 /nfs/dbraw/zinc/27/94/23/571279423.db2.gz KADNNEJTTWEIEZ-UHFFFAOYSA-N 0 0 419.503 2.465 50 0 HEAARN Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2cc(F)ccc2F)c(C)n1C ZINC000009685179 571279725 /nfs/dbraw/zinc/27/97/25/571279725.db2.gz AAGQTUHEKDVHAA-UHFFFAOYSA-N 0 0 413.446 2.193 50 0 HEAARN O=C(CNC(=O)c1ccco1)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1 ZINC000009685991 571279977 /nfs/dbraw/zinc/27/99/77/571279977.db2.gz DRRZISCLOZZVDW-UHFFFAOYSA-N 0 0 416.459 2.265 50 0 HEAARN CC(=O)c1cccc(S(=O)(=O)NCC2CCN(C(=O)c3cccnc3)CC2)c1 ZINC000070921479 571281818 /nfs/dbraw/zinc/28/18/18/571281818.db2.gz HWBGQOZUGXDRHK-UHFFFAOYSA-N 0 0 401.488 2.115 50 0 HEAARN C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCCSc1ccccc1 ZINC000009738043 571283124 /nfs/dbraw/zinc/28/31/24/571283124.db2.gz RIBNCAZPGNEDHS-CQSZACIVSA-N 0 0 403.529 2.412 50 0 HEAARN C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(S(N)(=O)=O)cc1 ZINC000009740286 571283366 /nfs/dbraw/zinc/28/33/66/571283366.db2.gz FDXSOLICPNOXGM-JTQLQIEISA-N 0 0 408.423 2.392 50 0 HEAARN COc1ccc(OC)c(CCNC(=O)CCc2nnc3ccc(N4CCCC4)nn32)c1 ZINC000009742830 571283644 /nfs/dbraw/zinc/28/36/44/571283644.db2.gz NYXCBSCTPHWWEC-UHFFFAOYSA-N 0 0 424.505 2.033 50 0 HEAARN Cc1ccc(C)c2sc(N(C)CC(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc21 ZINC000070973965 571284026 /nfs/dbraw/zinc/28/40/26/571284026.db2.gz KYPSOFASJRLJMC-INIZCTEOSA-N 0 0 416.547 2.199 50 0 HEAARN C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O ZINC000009777780 571285002 /nfs/dbraw/zinc/28/50/02/571285002.db2.gz CIAIOHMCJDAVHE-JOCHJYFZSA-N 0 0 424.409 2.227 50 0 HEAARN CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(F)cc3)n2)cc1 ZINC000009844768 571288060 /nfs/dbraw/zinc/28/80/60/571288060.db2.gz RMYCJSSFAWACBP-UHFFFAOYSA-N 0 0 417.462 2.427 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCOc3cccc(C)c3)CC2)cc1 ZINC000009868766 571289019 /nfs/dbraw/zinc/28/90/19/571289019.db2.gz WQUWETZUWXUFNP-UHFFFAOYSA-N 0 0 417.531 2.398 50 0 HEAARN O=C(Cn1cnc2ccc(Cl)cc2c1=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000009872435 571289162 /nfs/dbraw/zinc/28/91/62/571289162.db2.gz XBBWZQFRRDMBMU-OAHLLOKOSA-N 0 0 423.922 2.008 50 0 HEAARN O=C(Cn1cnc2ccc(Cl)cc2c1=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000009872437 571289169 /nfs/dbraw/zinc/28/91/69/571289169.db2.gz XBBWZQFRRDMBMU-HNNXBMFYSA-N 0 0 423.922 2.008 50 0 HEAARN CCn1c(SCC(=O)NC2CCCCCC2)nnc1-c1nonc1NC(C)=O ZINC000009877582 571289346 /nfs/dbraw/zinc/28/93/46/571289346.db2.gz ZDYFNXXUBWZNBX-UHFFFAOYSA-N 0 0 407.500 2.238 50 0 HEAARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1CC(=O)Nc2c1c(=O)[nH]n2C(C)C ZINC000071279966 571290425 /nfs/dbraw/zinc/29/04/25/571290425.db2.gz APWBTURFBGMWTD-OLZOCXBDSA-N 0 0 407.496 2.054 50 0 HEAARN C[C@@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)NCc1ccccn1 ZINC000071329012 571292706 /nfs/dbraw/zinc/29/27/06/571292706.db2.gz GQKVQBYGKBLJKB-OAHLLOKOSA-N 0 0 401.898 2.272 50 0 HEAARN COc1ccc(Br)cc1COC(=O)C1CCN(S(C)(=O)=O)CC1 ZINC000009985882 571293590 /nfs/dbraw/zinc/29/35/90/571293590.db2.gz LTFMEJUEILRBID-UHFFFAOYSA-N 0 0 406.298 2.173 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000009985268 571293632 /nfs/dbraw/zinc/29/36/32/571293632.db2.gz BIDGTGNVTNKTGT-UHFFFAOYSA-N 0 0 421.906 2.478 50 0 HEAARN CCOc1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000010055705 571294596 /nfs/dbraw/zinc/29/45/96/571294596.db2.gz CAEORXZMIAUNOS-UHFFFAOYSA-N 0 0 417.462 2.068 50 0 HEAARN Cc1ccc(C)c(NC(=O)COC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1 ZINC000010055813 571294597 /nfs/dbraw/zinc/29/45/97/571294597.db2.gz FGWIGUVSNYSFKV-UHFFFAOYSA-N 0 0 401.463 2.286 50 0 HEAARN C[C@H](OC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O)C(=O)N(C)c1ccccc1 ZINC000010055397 571294598 /nfs/dbraw/zinc/29/45/98/571294598.db2.gz HMPQBHXQZCMOKI-DBWCEAHUSA-N 0 0 401.463 2.082 50 0 HEAARN NC(=O)c1ccsc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC000010187234 571296004 /nfs/dbraw/zinc/29/60/04/571296004.db2.gz XWHFJBDPPLCCCP-SECBINFHSA-N 0 0 419.937 2.354 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)c2cccn(Cc3ccccc3Cl)c2=O)cc1 ZINC000010187779 571296119 /nfs/dbraw/zinc/29/61/19/571296119.db2.gz SVYBUEYTIFHYLD-UHFFFAOYSA-N 0 0 417.874 2.450 50 0 HEAARN COC(=O)C[C@@H](NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccccc1 ZINC000010203183 571296461 /nfs/dbraw/zinc/29/64/61/571296461.db2.gz JGAAXJMFTGYSMP-GOSISDBHSA-N 0 0 402.472 2.261 50 0 HEAARN CCOC(=O)CCn1c(=O)c2c(nc3n2cc(C)n3[C@H](C)c2ccccc2)n(C)c1=O ZINC000010233501 571297672 /nfs/dbraw/zinc/29/76/72/571297672.db2.gz TZOOQTCFOHIYKZ-OAHLLOKOSA-N 0 0 423.473 2.020 50 0 HEAARN CS(=O)(=O)N1CCc2cc(C(=O)NCc3ccccc3Cn3cccn3)ccc21 ZINC000010235156 571297738 /nfs/dbraw/zinc/29/77/38/571297738.db2.gz LBQBNVAIWLMOEJ-UHFFFAOYSA-N 0 0 410.499 2.184 50 0 HEAARN CCOc1ccc(OCC(=O)Nn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)cc1 ZINC000010251583 571298192 /nfs/dbraw/zinc/29/81/92/571298192.db2.gz JEEBEBGJELCWFS-UHFFFAOYSA-N 0 0 419.441 2.438 50 0 HEAARN COc1ccc(CCC(=O)Nn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 ZINC000010251856 571298257 /nfs/dbraw/zinc/29/82/57/571298257.db2.gz UHQQHODQSNMPBO-UHFFFAOYSA-N 0 0 407.405 2.433 50 0 HEAARN COCCn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(C(F)(F)F)cc2)n(C)c1=O ZINC000010271860 571298841 /nfs/dbraw/zinc/29/88/41/571298841.db2.gz DIUHWODBKQXAOC-UHFFFAOYSA-N 0 0 421.379 2.112 50 0 HEAARN CCNc1nc(S[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc21 ZINC000010421534 571302176 /nfs/dbraw/zinc/30/21/76/571302176.db2.gz CCSHYIXGNWSJBU-OLZOCXBDSA-N 0 0 408.549 2.188 50 0 HEAARN COC(=O)c1nc(NC(=O)CC2(Cn3cnnn3)CCCCC2)sc1C(C)C ZINC000079481402 571306984 /nfs/dbraw/zinc/30/69/84/571306984.db2.gz CJSVWTGBFRMAIP-UHFFFAOYSA-N 0 0 406.512 3.019 50 0 HEAARN CCCn1c2ccccc2nc1NC(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O ZINC000057984860 571307378 /nfs/dbraw/zinc/30/73/78/571307378.db2.gz DWJLSMVXIKHZHU-LJQANCHMSA-N 0 0 412.515 2.771 50 0 HEAARN O=C(c1cccc(Br)c1)N1CC(c2nc(-c3ccc[nH]c3=O)no2)C1 ZINC000077099626 571310964 /nfs/dbraw/zinc/31/09/64/571310964.db2.gz MRAPWRBWHQWJDT-UHFFFAOYSA-N 0 0 401.220 2.427 50 0 HEAARN C[C@H](C(=O)NCc1cccs1)n1cc(-c2nc(-c3cnccn3)no2)ccc1=O ZINC000077199994 571312817 /nfs/dbraw/zinc/31/28/17/571312817.db2.gz HBDPREHLZSPXDX-GFCCVEGCSA-N 0 0 408.443 2.294 50 0 HEAARN CCN(C(=O)Cn1nc(C)c(S(=O)(=O)N2CCc3ccccc32)c1C)C1CC1 ZINC000078432534 571313439 /nfs/dbraw/zinc/31/34/39/571313439.db2.gz KEEMKMUBRSTPPW-UHFFFAOYSA-N 0 0 402.520 2.262 50 0 HEAARN COc1ccc(C(=O)N2CCC(c3nc(C(=O)N4CCOCC4)c(C)o3)CC2)cc1 ZINC000107468467 571314452 /nfs/dbraw/zinc/31/44/52/571314452.db2.gz DGDYQYFCJUYSNQ-UHFFFAOYSA-N 0 0 413.474 2.484 50 0 HEAARN Cc1n[nH]cc1CNC(=O)CC[C@@H]1CCCN(S(=O)(=O)c2ccccc2F)C1 ZINC000581774341 1078748354 /nfs/dbraw/zinc/74/83/54/1078748354.db2.gz QPRDNYFSIMLCDW-HNNXBMFYSA-N 0 0 408.499 2.355 50 0 HEAARN CCc1ccc(S(=O)(=O)N2CCC(N(C(=O)COC)C3CCOCC3)CC2)cc1 ZINC000581782523 1078762845 /nfs/dbraw/zinc/76/28/45/1078762845.db2.gz AFQZNEYYFMYZJY-UHFFFAOYSA-N 0 0 424.563 2.056 50 0 HEAARN O=S(=O)(c1cccnc1)N1CC[C@H](c2nc(CCOc3ccc(F)cc3)no2)C1 ZINC000581798841 1078768899 /nfs/dbraw/zinc/76/88/99/1078768899.db2.gz MJHARQRDPJGWSR-AWEZNQCLSA-N 0 0 418.450 2.403 50 0 HEAARN CCn1ccc(C(=O)N2CC(Oc3ccccc3-c3nc(-c4cnccn4)no3)C2)n1 ZINC000581784966 1078764948 /nfs/dbraw/zinc/76/49/48/1078764948.db2.gz QZXUIIKPMJYLQI-UHFFFAOYSA-N 0 0 417.429 2.313 50 0 HEAARN O=C(C[C@@H]1CCOC2(CCN(C(=O)c3ccc(F)cc3)CC2)C1)N1CCOCC1 ZINC000581786601 1078766560 /nfs/dbraw/zinc/76/65/60/1078766560.db2.gz VYYPKEJAZVLYCG-KRWDZBQOSA-N 0 0 404.482 2.476 50 0 HEAARN COc1cccc(S(=O)(=O)N2CCOc3ccc(CCC(=O)N(C)C)cc3C2)c1 ZINC000581799834 1078769939 /nfs/dbraw/zinc/76/99/39/1078769939.db2.gz CDLXSLSAGBTFPH-UHFFFAOYSA-N 0 0 418.515 2.299 50 0 HEAARN Cc1noc(-c2ccccc2O[C@@H]2CCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)n1 ZINC000581790189 1078773519 /nfs/dbraw/zinc/77/35/19/1078773519.db2.gz NDIODTXUGWLZBC-OAHLLOKOSA-N 0 0 417.491 2.237 50 0 HEAARN CCn1cnnc1-c1nn(C)c2c1CN(C(=O)C1(c3ccc(OC)cc3)CC1)CC2 ZINC000581790268 1078773637 /nfs/dbraw/zinc/77/36/37/1078773637.db2.gz AQWGBDKYLNJSIZ-UHFFFAOYSA-N 0 0 406.490 2.324 50 0 HEAARN O=C(NC[C@@H]1Cn2cccc2C(=O)N1Cc1cccnc1)c1cccc2nccnc21 ZINC000581792129 1078774449 /nfs/dbraw/zinc/77/44/49/1078774449.db2.gz AUSUTDLYNCPWBJ-QGZVFWFLSA-N 0 0 412.453 2.281 50 0 HEAARN CCN1C(=O)[C@H]2CC3(CN2C1=O)CCN(C(=O)C1(c2ccc(OC)cc2)CC1)CC3 ZINC000581802975 1078775070 /nfs/dbraw/zinc/77/50/70/1078775070.db2.gz BSYWVCTUAUJWNT-GOSISDBHSA-N 0 0 411.502 2.392 50 0 HEAARN O=C(Cc1ccccc1)N1CCC2(CC1)N(Cc1cccc(F)c1)C(=O)C[S@]2=O ZINC000581793860 1078776114 /nfs/dbraw/zinc/77/61/14/1078776114.db2.gz DZUJNWGBWMQFCN-GDLZYMKVSA-N 0 0 414.502 2.478 50 0 HEAARN CO[C@H]1C(=O)N(C(C)C)[C@H]1C1CCN(C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000581812650 1078778779 /nfs/dbraw/zinc/77/87/79/1078778779.db2.gz IGGKKOGOSGATJL-RBUKOAKNSA-N 0 0 403.479 2.336 50 0 HEAARN COc1ccc(C(=O)N2CC[C@@H](n3cc(COc4ccccc4)nn3)C2)c(OC)n1 ZINC000581814977 1078785487 /nfs/dbraw/zinc/78/54/87/1078785487.db2.gz PVAMUZWYCKUCGY-MRXNPFEDSA-N 0 0 409.446 2.357 50 0 HEAARN COCCOCc1nc([C@H]2CCCN2S(=O)(=O)c2cc(F)ccc2F)no1 ZINC000575315628 1076221566 /nfs/dbraw/zinc/22/15/66/1076221566.db2.gz UQWDCLBMYYOZPP-CYBMUJFWSA-N 0 0 403.407 2.037 50 0 HEAARN COCCN1C[C@@]2(CCOC2)N(C2CCN(C(=O)Cc3cccc(C)c3)CC2)C1=O ZINC000575316252 1076230829 /nfs/dbraw/zinc/23/08/29/1076230829.db2.gz BCLJBVYCHJLFIM-HSZRJFAPSA-N 0 0 415.534 2.072 50 0 HEAARN COc1cc([C@@H]2c3cc4c(c(O)c3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1O ZINC000013816219 291207103 /nfs/dbraw/zinc/20/71/03/291207103.db2.gz JGGWNGRBXJWAOC-FDOKIQAASA-N 0 0 400.383 2.321 50 0 biogenic,in-vitro HEAARN COc1ccccc1N1CCN(C(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)CC1 ZINC000000660614 132230264 /nfs/dbraw/zinc/23/02/64/132230264.db2.gz AEOWBHFLBJACNV-KRWDZBQOSA-N 0 0 417.531 2.199 50 0 HEAARN O=C(CCc1ccccc1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000009570026 132234623 /nfs/dbraw/zinc/23/46/23/132234623.db2.gz OXJSYLXCMHJQLX-UHFFFAOYSA-N 0 0 419.522 2.027 50 0 HEAARN O=C(c1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 ZINC000009824063 132245260 /nfs/dbraw/zinc/24/52/60/132245260.db2.gz SNDWWARRRFLLNA-UHFFFAOYSA-N 0 0 403.421 2.312 50 0 HEAARN Cn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c1nc1ccccn1c2=O ZINC000002916990 132259621 /nfs/dbraw/zinc/25/96/21/132259621.db2.gz SNTRQHJGUOGMKE-UHFFFAOYSA-N 0 0 405.433 2.288 50 0 HEAARN CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CCOc3ccc(C)cc32)CC1 ZINC000002960609 132260494 /nfs/dbraw/zinc/26/04/94/132260494.db2.gz NVKWATVVKPMKHV-UHFFFAOYSA-N 0 0 403.479 2.238 50 0 HEAARN O=C(O[C@@H]1CCOC1=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 ZINC000003306336 132264405 /nfs/dbraw/zinc/26/44/05/132264405.db2.gz VKYYSVOWCZHQKJ-GOSISDBHSA-N 0 0 401.440 2.300 50 0 HEAARN O=C(COCC(=O)N1CCc2ccccc2C1)N1CCN(c2ccc(F)cc2)CC1 ZINC000004682680 132282845 /nfs/dbraw/zinc/28/28/45/132282845.db2.gz NOKBMHHYQJGSCL-UHFFFAOYSA-N 0 0 411.477 2.076 50 0 HEAARN O=C(Nc1ccc(Cl)cc1)[C@@H]1C=C([O-])NC(N2CCN(c3ccccc3)CC2)=[NH+]1 ZINC000004914829 132293952 /nfs/dbraw/zinc/29/39/52/132293952.db2.gz XZSHKMLFBLCMHD-SFHVURJKSA-N 0 0 411.893 2.345 50 0 HEAARN CCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(OC)ccc2OC)n(C)c1=O ZINC000005252046 132304467 /nfs/dbraw/zinc/30/44/67/132304467.db2.gz RLAHDLMFTYRUEN-CYBMUJFWSA-N 0 0 413.478 2.112 50 0 HEAARN Cn1c2ccccc2c2cnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c21 ZINC000006803010 132317643 /nfs/dbraw/zinc/31/76/43/132317643.db2.gz XHYDJMYDETVKJI-UHFFFAOYSA-N 0 0 419.460 2.376 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)CS2 ZINC000006804745 132317806 /nfs/dbraw/zinc/31/78/06/132317806.db2.gz HMPCSWWPTZERPU-UHFFFAOYSA-N 0 0 413.565 2.071 50 0 HEAARN Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)o3)CC2)c1 ZINC000006901936 132320299 /nfs/dbraw/zinc/32/02/99/132320299.db2.gz OCWPDQNLSDAKAW-UHFFFAOYSA-N 0 0 414.487 2.158 50 0 HEAARN C[C@H](c1ccccc1)N1CCN(C(=O)CN2CCN(c3ccccc3O)CC2)CC1 ZINC000007349246 132323861 /nfs/dbraw/zinc/32/38/61/132323861.db2.gz UIDCMQDULHCGJM-HXUWFJFHSA-N 0 0 408.546 2.420 50 0 HEAARN COC(=O)c1cc(O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc(C(=O)OC)c1 ZINC000007635300 132325277 /nfs/dbraw/zinc/32/52/77/132325277.db2.gz QRXVJYZUDWKIBY-GFCCVEGCSA-N 0 0 412.398 2.012 50 0 HEAARN O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1 ZINC000007985924 132326572 /nfs/dbraw/zinc/32/65/72/132326572.db2.gz KPXRUADSBSIMJM-NRFANRHFSA-N 0 0 415.497 2.167 50 0 HEAARN O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc2c(c1)CCC2 ZINC000008026118 132327135 /nfs/dbraw/zinc/32/71/35/132327135.db2.gz SRKKXZOEVCFCNH-JOCHJYFZSA-N 0 0 421.497 2.240 50 0 HEAARN COc1cc(OC)cc(C(=O)OCC(=O)N2CCN(c3ccccc3OC)CC2)c1 ZINC000008098093 132327499 /nfs/dbraw/zinc/32/74/99/132327499.db2.gz UPUDQPSYQRCVCO-UHFFFAOYSA-N 0 0 414.458 2.218 50 0 HEAARN Cc1cc(N2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)nc(C(C)C)n1 ZINC000008156034 132327965 /nfs/dbraw/zinc/32/79/65/132327965.db2.gz MSDDZWKVRJZPIF-UHFFFAOYSA-N 0 0 400.527 2.243 50 0 HEAARN O=C(CCN1CCSC1=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 ZINC000008279523 132329189 /nfs/dbraw/zinc/32/91/89/132329189.db2.gz YYUWFPPWIYTURO-QGZVFWFLSA-N 0 0 403.504 2.352 50 0 HEAARN CN(CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008940290 132334155 /nfs/dbraw/zinc/33/41/55/132334155.db2.gz ULQUAWPWVZLHNS-IEBWSBKVSA-N 0 0 400.500 2.272 50 0 HEAARN O=C(CSc1nnnn1Cc1cccs1)N1CCN(c2ccccc2F)CC1 ZINC000009112869 132335996 /nfs/dbraw/zinc/33/59/96/132335996.db2.gz GPVUGSVNTRYSSX-UHFFFAOYSA-N 0 0 418.523 2.363 50 0 HEAARN COc1ccc(CCNC(=O)CCCNC(=O)N2CC(=O)Nc3ccccc32)cc1 ZINC000009183765 132336793 /nfs/dbraw/zinc/33/67/93/132336793.db2.gz QCGQXPJOKIBBLR-UHFFFAOYSA-N 0 0 410.474 2.302 50 0 HEAARN Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)NC(N)=O)[C@@H]2c2cccs2)cc1 ZINC000009603170 132341540 /nfs/dbraw/zinc/34/15/40/132341540.db2.gz YHMXNVAQOJRWIT-RDTXWAMCSA-N 0 0 415.471 2.279 50 0 HEAARN COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCc3cc(OC)ccc32)cc1 ZINC000010852915 132346536 /nfs/dbraw/zinc/34/65/36/132346536.db2.gz YKZIMBSKUGRVFW-UHFFFAOYSA-N 0 0 404.488 2.304 50 0 HEAARN COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3)CC2)cc1C ZINC000012068920 132353347 /nfs/dbraw/zinc/35/33/47/132353347.db2.gz JNZQPOKGDRIIIW-UHFFFAOYSA-N 0 0 403.548 2.494 50 0 HEAARN O=C1c2cccc(N3CCN(Cc4ccco4)CC3)c2C(=O)N1CCn1cccn1 ZINC000012190965 132356130 /nfs/dbraw/zinc/35/61/30/132356130.db2.gz YYSSVUBQEIGKJO-UHFFFAOYSA-N 0 0 405.458 2.095 50 0 HEAARN CCCOc1cc(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc(C)n1 ZINC000012224734 132357243 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Cc1cc(C)n(CCNC(=O)c2nc(CC(=O)Nc3cccc4ncccc43)no2)n1 ZINC000040282880 524528628 /nfs/dbraw/zinc/52/86/28/524528628.db2.gz WWNPUAZBENGVSN-UHFFFAOYSA-N 0 0 419.445 2.042 50 0 HEAARN C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4C[C@H](O)C[C@H]4C(N)=O)c32)C1 ZINC000248338980 524725008 /nfs/dbraw/zinc/72/50/08/524725008.db2.gz SFTYAXBSOLFWDU-KYOSRNDESA-N 0 0 409.515 2.303 50 0 HEAARN Cc1ccc(Cn2ncc3c2NC(=O)C[C@@]32c3ccccc3N(CC(N)=O)C2=O)cc1 ZINC000032102166 524777388 /nfs/dbraw/zinc/77/73/88/524777388.db2.gz RHEYLZPIZPITPP-HSZRJFAPSA-N 0 0 415.453 2.350 50 0 HEAARN COc1ccc(OC)c(-c2cc(C(=O)Nc3nn(C)c4c3C[C@@H](C)C(=O)N4)n[nH]2)c1 ZINC000044213401 524791588 /nfs/dbraw/zinc/79/15/88/524791588.db2.gz IUZGMMZGOGVPQU-SNVBAGLBSA-N 0 0 410.434 2.210 50 0 HEAARN Cc1cc(Cc2ccc(S(=O)(=O)N3CCc4ccccc4C3)s2)c(=O)[nH]n1 ZINC000031814180 524840615 /nfs/dbraw/zinc/84/06/15/524840615.db2.gz BJVMWBMOFHMFNJ-UHFFFAOYSA-N 0 0 401.513 2.478 50 0 HEAARN CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 ZINC000000916339 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Cc1nc2cc(C(=O)NC3CCN(S(C)(=O)=O)CC3)ccc2n1-c1ccccc1 ZINC000029993217 558725639 /nfs/dbraw/zinc/72/56/39/558725639.db2.gz XUEXBKDBIFQWKR-UHFFFAOYSA-N 0 0 412.515 2.488 50 0 HEAARN C[C@H](C(=O)NC(=O)NCC(F)(F)F)N1CCN(Cc2ccc(F)cc2Cl)CC1 ZINC000030155202 558727548 /nfs/dbraw/zinc/72/75/48/558727548.db2.gz WPDOJBQHPRMNLA-LLVKDONJSA-N 0 0 424.826 2.373 50 0 HEAARN COC(=O)c1ccc(CN(C)C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)cc1 ZINC000030208645 558728130 /nfs/dbraw/zinc/72/81/30/558728130.db2.gz QTEVLAIYGSFPCE-UHFFFAOYSA-N 0 0 401.463 2.029 50 0 HEAARN Cc1ccc([C@H](CN2CCOCC2)NC(=O)CN2c3ccccc3OCCC2=O)cc1 ZINC000030537883 558731972 /nfs/dbraw/zinc/73/19/72/558731972.db2.gz RGFRXDDXJYGKEA-FQEVSTJZSA-N 0 0 423.513 2.300 50 0 HEAARN Cn1nccc1CNS(=O)(=O)c1cc(Br)ccc1Br ZINC000030595876 558733709 /nfs/dbraw/zinc/73/37/09/558733709.db2.gz WDEMBUUSVIDDCA-UHFFFAOYSA-N 0 0 409.103 2.424 50 0 HEAARN O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(-c2nnnn2C2CC2)cc1 ZINC000030672370 558735580 /nfs/dbraw/zinc/73/55/80/558735580.db2.gz MUVLMMCWRKWJJX-UHFFFAOYSA-N 0 0 417.429 2.119 50 0 HEAARN COc1ccc(C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1OC ZINC000004569142 558736921 /nfs/dbraw/zinc/73/69/21/558736921.db2.gz XZGBZNZXIPYBJG-MRXNPFEDSA-N 0 0 404.488 2.287 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2F)cc1 ZINC000004569269 558737127 /nfs/dbraw/zinc/73/71/27/558737127.db2.gz KTZAPSGODFJAPB-HNNXBMFYSA-N 0 0 419.478 2.042 50 0 HEAARN COC(=O)c1ccc(CN2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 ZINC000015401368 558737893 /nfs/dbraw/zinc/73/78/93/558737893.db2.gz SNDJFXBJQNBYJX-UHFFFAOYSA-N 0 0 416.499 2.057 50 0 HEAARN CCOc1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc1 ZINC000015414862 558739295 /nfs/dbraw/zinc/73/92/95/558739295.db2.gz WBWIIMXLPVSXEP-SFHVURJKSA-N 0 0 409.446 2.376 50 0 biogenic HEAARN O=C(CCNC(=O)c1ccco1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 ZINC000015432539 558739795 /nfs/dbraw/zinc/73/97/95/558739795.db2.gz ONZFYYAKADILOA-UHFFFAOYSA-N 0 0 417.443 2.110 50 0 HEAARN COc1cc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(OC)cc1Cl ZINC000015474647 558740808 /nfs/dbraw/zinc/74/08/08/558740808.db2.gz OEXCTODOSVCMQC-UHFFFAOYSA-N 0 0 423.878 2.425 50 0 HEAARN C[C@H](NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cnn(C)c1 ZINC000072295736 558748753 /nfs/dbraw/zinc/74/87/53/558748753.db2.gz CGGZNNUELAWITR-JTQLQIEISA-N 0 0 403.533 2.317 50 0 HEAARN C[C@@H]1CN=C(N2CCN(C(=O)CCC(=O)N3CCC(c4ccccc4)=N3)CC2)S1 ZINC000072298011 558750423 /nfs/dbraw/zinc/75/04/23/558750423.db2.gz FQIFQXYKMQCYMU-MRXNPFEDSA-N 0 0 413.547 2.039 50 0 HEAARN CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)N[C@](C)(COC)C(F)(F)F)C1 ZINC000072303365 558755750 /nfs/dbraw/zinc/75/57/50/558755750.db2.gz OFUFYDCKZQZHFV-RHSMWYFYSA-N 0 0 401.385 2.268 50 0 HEAARN CCS[C@@H]1CC[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1 ZINC000072303489 558755996 /nfs/dbraw/zinc/75/59/96/558755996.db2.gz MTALCMYHRWQTNR-ZIAGYGMSSA-N 0 0 416.540 2.251 50 0 HEAARN CCS[C@H]1CC[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1 ZINC000072303490 558756024 /nfs/dbraw/zinc/75/60/24/558756024.db2.gz MTALCMYHRWQTNR-KGLIPLIRSA-N 0 0 416.540 2.251 50 0 HEAARN COc1ccc(Cl)cc1C(=O)OCC(=O)N(CC(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000004580966 558767163 /nfs/dbraw/zinc/76/71/63/558767163.db2.gz RBWVYILNQFMDNB-CQSZACIVSA-N 0 0 417.911 2.177 50 0 HEAARN COCCN1C(=O)c2ccc(C(=O)NCCn3ccc4cc(OC)ccc43)cc2C1=O ZINC000071288840 558768469 /nfs/dbraw/zinc/76/84/69/558768469.db2.gz IZPLGNWXPFYVFZ-UHFFFAOYSA-N 0 0 421.453 2.322 50 0 HEAARN CC(C)CN(CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O)c1cccc(O)c1 ZINC000072308469 558769306 /nfs/dbraw/zinc/76/93/06/558769306.db2.gz ZSHLPTZLEXBBMC-UHFFFAOYSA-N 0 0 402.495 2.387 50 0 HEAARN COC(=O)c1ccccc1NC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000002855804 558773987 /nfs/dbraw/zinc/77/39/87/558773987.db2.gz LVDINBGYSQSZOZ-QGZVFWFLSA-N 0 0 416.455 2.100 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 ZINC000000863313 558774523 /nfs/dbraw/zinc/77/45/23/558774523.db2.gz UOECZORGGSWEDF-UHFFFAOYSA-N 0 0 423.244 2.455 50 0 HEAARN COc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1 ZINC000034430771 558776539 /nfs/dbraw/zinc/77/65/39/558776539.db2.gz KPBGILDOWMVPEU-UHFFFAOYSA-N 0 0 418.497 2.263 50 0 HEAARN O=C(C[C@H](c1ccccc1)c1cc(C(=O)N2CCOCC2)ccc1O)N1CCOCC1 ZINC000016309378 558776730 /nfs/dbraw/zinc/77/67/30/558776730.db2.gz YRMFGDCFSDWFNA-HXUWFJFHSA-N 0 0 424.497 2.245 50 0 HEAARN O=S(=O)(c1ccc(NC(=S)N2CCc3ccccc32)cc1)N1CCOCC1 ZINC000016221039 558779321 /nfs/dbraw/zinc/77/93/21/558779321.db2.gz OWTJEJOIJRPWKP-UHFFFAOYSA-N 0 0 403.529 2.467 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc1 ZINC000034854755 558784985 /nfs/dbraw/zinc/78/49/85/558784985.db2.gz VKMPTRBLXPTSLR-UHFFFAOYSA-N 0 0 417.531 2.257 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H]3CCCC[C@@H]3C)CC2)c(C)c1 ZINC000034857648 558785261 /nfs/dbraw/zinc/78/52/61/558785261.db2.gz UXUPOQVUPBPRFT-HKUYNNGSSA-N 0 0 407.580 2.305 50 0 HEAARN CCc1ccc2c(CN3CCN(S(=O)(=O)N(CC)CC)CC3)cc(=O)oc2c1 ZINC000034884223 558786661 /nfs/dbraw/zinc/78/66/61/558786661.db2.gz CKJCATJQRXDKCO-UHFFFAOYSA-N 0 0 407.536 2.060 50 0 HEAARN CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000035565469 558793655 /nfs/dbraw/zinc/79/36/55/558793655.db2.gz WQZXBRYPBXDSRC-UHFFFAOYSA-N 0 0 403.504 2.274 50 0 HEAARN CCN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(C)(=O)=O ZINC000016624414 558796891 /nfs/dbraw/zinc/79/68/91/558796891.db2.gz KILQLNPAJVLXNW-UHFFFAOYSA-N 0 0 401.532 2.431 50 0 HEAARN COc1cc([C@@H]2CN(C(=O)C3CC3)C[C@@H]2C(=O)NCC(C)C)cc(OC)c1OC ZINC000036044032 558796925 /nfs/dbraw/zinc/79/69/25/558796925.db2.gz XYSCOQLPPYPFTP-IRXDYDNUSA-N 0 0 404.507 2.437 50 0 HEAARN CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)s1 ZINC000016694421 558800688 /nfs/dbraw/zinc/80/06/88/558800688.db2.gz LIFOBNOSQLOZOD-JTQLQIEISA-N 0 0 417.538 2.047 50 0 HEAARN CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(C)=O)CC2)[C@H]1c1ccc(OC)cc1 ZINC000016695422 558800999 /nfs/dbraw/zinc/80/09/99/558800999.db2.gz LFOVMZYCCDIKID-PZJWPPBQSA-N 0 0 401.507 2.076 50 0 HEAARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)[C@@H](C)C2=O)cc1OC ZINC000037522795 558805589 /nfs/dbraw/zinc/80/55/89/558805589.db2.gz VSBVZJJMTHOSNW-ZDUSSCGKSA-N 0 0 408.451 2.269 50 0 HEAARN COc1ccc(N2CCn3c(SCC(=O)Nc4ccc(C(N)=O)cc4)nnc32)cc1 ZINC000016953985 558809819 /nfs/dbraw/zinc/80/98/19/558809819.db2.gz IBDXCADOCLXJRP-UHFFFAOYSA-N 0 0 424.486 2.268 50 0 HEAARN COc1ccccc1N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1 ZINC000022976820 558810323 /nfs/dbraw/zinc/81/03/23/558810323.db2.gz FEVWHGWYZRDIAT-UHFFFAOYSA-N 0 0 409.538 2.407 50 0 HEAARN CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1C(OC)OC ZINC000038427911 558811462 /nfs/dbraw/zinc/81/14/62/558811462.db2.gz REONBJNSUPDLMU-QHCPKHFHSA-N 0 0 422.437 2.371 50 0 HEAARN O=C(c1ccc(Br)o1)N1CCN(c2cc(N3CCCC3)ncn2)CC1 ZINC000038530463 558812237 /nfs/dbraw/zinc/81/22/37/558812237.db2.gz FZXGUXNHUJIELB-UHFFFAOYSA-N 0 0 406.284 2.395 50 0 HEAARN O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cc(N3CCCC3)ncn2)CC1 ZINC000038530855 558812520 /nfs/dbraw/zinc/81/25/20/558812520.db2.gz VPKDRNLKRPSRRM-UHFFFAOYSA-N 0 0 407.927 2.241 50 0 HEAARN C[C@@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000017041196 558812709 /nfs/dbraw/zinc/81/27/09/558812709.db2.gz TXCYGWRCDMQIBC-CQSZACIVSA-N 0 0 423.498 2.280 50 0 HEAARN CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc(C)o4)CC3)ccc21 ZINC000017082691 558814937 /nfs/dbraw/zinc/81/49/37/558814937.db2.gz YDLUZQMEHLYZCR-UHFFFAOYSA-N 0 0 403.504 2.004 50 0 HEAARN Cn1ncc2c1ncn(CC(=O)N1c3ccccc3OC[C@H]1c1ccccc1)c2=O ZINC000017180506 558825133 /nfs/dbraw/zinc/82/51/33/558825133.db2.gz AZWNJJKLQRCQBN-SFHVURJKSA-N 0 0 401.426 2.297 50 0 HEAARN CCOc1ccc(N2CCn3c(SCC(=O)NC[C@H]4CCCO4)nnc32)cc1 ZINC000017307693 558826853 /nfs/dbraw/zinc/82/68/53/558826853.db2.gz CJRBAEMIFMHGRT-MRXNPFEDSA-N 0 0 403.508 2.216 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)C1 ZINC000033005298 558827425 /nfs/dbraw/zinc/82/74/25/558827425.db2.gz GCVRUGCGWYJCTD-HNNXBMFYSA-N 0 0 402.472 2.150 50 0 HEAARN CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-n2cncn2)nc1 ZINC000033008289 558828959 /nfs/dbraw/zinc/82/89/59/558828959.db2.gz BOMIOYAUJSTVPL-IBGZPJMESA-N 0 0 417.473 2.466 50 0 HEAARN CCCCCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O ZINC000004591376 558829262 /nfs/dbraw/zinc/82/92/62/558829262.db2.gz OJFHNXMXMBUAMN-UHFFFAOYSA-N 0 0 403.479 2.343 50 0 HEAARN COc1ccccc1N1CCN(c2nc(CSc3nccc(C)n3)cc(=O)[nH]2)CC1 ZINC000018149000 558832262 /nfs/dbraw/zinc/83/22/62/558832262.db2.gz OJTWEIKNTAVZCM-UHFFFAOYSA-N 0 0 424.530 2.496 50 0 HEAARN Cc1nnc(C(=O)Nc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)s1 ZINC000033022560 558837700 /nfs/dbraw/zinc/83/77/00/558837700.db2.gz HHHKVZGTFZONLV-UHFFFAOYSA-N 0 0 408.487 2.456 50 0 HEAARN C[C@H](CC(=O)NCc1ccco1)Cc1nnc2c(=O)n(-c3cccc(F)c3)ccn12 ZINC000046005431 558838598 /nfs/dbraw/zinc/83/85/98/558838598.db2.gz VKQISQOVRNFSBC-AWEZNQCLSA-N 0 0 409.421 2.497 50 0 HEAARN C[C@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccs1)c1ccccc1 ZINC000046140945 558839722 /nfs/dbraw/zinc/83/97/22/558839722.db2.gz CMHAINVAKUFNDR-QGZVFWFLSA-N 0 0 421.588 2.229 50 0 HEAARN Cc1nc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)cn1C ZINC000033026884 558847998 /nfs/dbraw/zinc/84/79/98/558847998.db2.gz XBSVGXHLWCQVAZ-UHFFFAOYSA-N 0 0 410.927 2.099 50 0 HEAARN COc1cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1O ZINC000019211529 558848510 /nfs/dbraw/zinc/84/85/10/558848510.db2.gz OJELAUQOYCEMOK-UHFFFAOYSA-N 0 0 406.504 2.224 50 0 HEAARN CCCNC(=O)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2ccccc2F)c1=O ZINC000036087359 558858124 /nfs/dbraw/zinc/85/81/24/558858124.db2.gz JWYLYLUCMBBPMB-UHFFFAOYSA-N 0 0 416.840 2.375 50 0 HEAARN Cc1cc(C)c(NC(=O)CN(C)S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c(C)c1 ZINC000023017933 558863126 /nfs/dbraw/zinc/86/31/26/558863126.db2.gz YQWGHKXRCMHFPR-UHFFFAOYSA-N 0 0 424.544 2.275 50 0 HEAARN CCn1c2ccccc2nc1NC(=O)c1ccc(S(=O)(=O)NCCOC)cc1 ZINC000010652406 558868260 /nfs/dbraw/zinc/86/82/60/558868260.db2.gz JNPDGCIQCCKMNM-UHFFFAOYSA-N 0 0 402.476 2.233 50 0 HEAARN O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)NCc1ccc(Cl)cc1 ZINC000033115939 558877426 /nfs/dbraw/zinc/87/74/26/558877426.db2.gz AOHMRTOBAMBQSJ-UHFFFAOYSA-N 0 0 412.877 2.479 50 0 HEAARN COc1cc(CN2CCN(Cc3cc4c(c(OC)c3)OCO4)CC2)cc2c1OCO2 ZINC000019369744 558878083 /nfs/dbraw/zinc/87/80/83/558878083.db2.gz QGNIHROPAJSDKP-UHFFFAOYSA-N 0 0 414.458 2.479 50 0 biogenic HEAARN COCCCn1c(CN2CCC[C@H](C(C)=O)C2)cnc1S(=O)(=O)C1CCCC1 ZINC000055385522 558880875 /nfs/dbraw/zinc/88/08/75/558880875.db2.gz DNKDGYRCSFRQKP-KRWDZBQOSA-N 0 0 411.568 2.437 50 0 HEAARN CC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3C)S2(=O)=O)cc1 ZINC000033045349 558882117 /nfs/dbraw/zinc/88/21/17/558882117.db2.gz CDALKZGMBDHKFT-UHFFFAOYSA-N 0 0 401.488 2.199 50 0 HEAARN O=S(=O)(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(F)c(F)c1 ZINC000033047828 558883660 /nfs/dbraw/zinc/88/36/60/558883660.db2.gz VBLNRFYSTWZZJK-SFHVURJKSA-N 0 0 400.422 2.456 50 0 HEAARN CCOC(=O)C1CCN(C(=O)[C@@H](C(=O)c2ccc(F)cc2)n2ccccc2=O)CC1 ZINC000004680000 558891154 /nfs/dbraw/zinc/89/11/54/558891154.db2.gz FKBXDVOEMWMDQD-LJQANCHMSA-N 0 0 414.433 2.213 50 0 HEAARN CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccccc2)c1=O ZINC000033140935 558892752 /nfs/dbraw/zinc/89/27/52/558892752.db2.gz QUZYMWSMEMLDRG-UHFFFAOYSA-N 0 0 413.503 2.269 50 0 HEAARN C=C1c2ccccc2C(=O)N1CCC(=O)Nc1cc(C)nn1[C@H]1CCS(=O)(=O)C1 ZINC000057992489 558893032 /nfs/dbraw/zinc/89/30/32/558893032.db2.gz DFHOJXRMQZNTQY-HNNXBMFYSA-N 0 0 414.487 2.006 50 0 HEAARN O=C(CCc1nc2ccccc2n(CC(=O)NCc2ccc(F)cc2)c1=O)NC1CC1 ZINC000033141623 558893335 /nfs/dbraw/zinc/89/33/35/558893335.db2.gz CKFGSNMWPITGBH-UHFFFAOYSA-N 0 0 422.460 2.063 50 0 HEAARN CCCCn1nc(C(=O)Nc2cc(S(=O)(=O)NC3CC3)ccc2Cl)ccc1=O ZINC000058066899 558897844 /nfs/dbraw/zinc/89/78/44/558897844.db2.gz CTEWRDZUVJDZRO-UHFFFAOYSA-N 0 0 424.910 2.390 50 0 HEAARN CCOC(=O)c1ccc(N2CCCN(C(=O)[C@H](C)Sc3nncs3)CC2)nc1 ZINC000058104683 558899153 /nfs/dbraw/zinc/89/91/53/558899153.db2.gz BLJUBXPUZQQFPV-ZDUSSCGKSA-N 0 0 421.548 2.329 50 0 HEAARN CC[C@H]1CCCC[C@@H]1NS(=O)(=O)CCN(C)S(=O)(=O)c1ccc(F)cc1 ZINC000058156086 558902997 /nfs/dbraw/zinc/90/29/97/558902997.db2.gz ONUQAIMRFGFWFM-YOEHRIQHSA-N 0 0 406.545 2.334 50 0 HEAARN CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000058158400 558903850 /nfs/dbraw/zinc/90/38/50/558903850.db2.gz ONRLBTYNQNLPOM-UHFFFAOYSA-N 0 0 422.529 2.487 50 0 HEAARN CCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cnn(-c4ccc(=O)[nH]n4)c3C)c2)n1 ZINC000058158799 558904044 /nfs/dbraw/zinc/90/40/44/558904044.db2.gz CQHLBWQYCXBZRM-UHFFFAOYSA-N 0 0 417.429 2.241 50 0 HEAARN CCOC(=O)c1sc2[nH]c(CN3CCC[C@H](C(=O)OCC)C3)nc(=O)c2c1C ZINC000058162313 558906141 /nfs/dbraw/zinc/90/61/41/558906141.db2.gz IWADSQHYLNUMDY-LBPRGKRZSA-N 0 0 407.492 2.245 50 0 HEAARN C[NH+](C)Cc1ccc(-c2cc(C(=O)[O-])cc(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000071752528 558909399 /nfs/dbraw/zinc/90/93/99/558909399.db2.gz JUKJYCRGEZOFCF-UHFFFAOYSA-N 0 0 404.488 2.134 50 0 HEAARN O=C(CCN1CCOCC1)Nc1cc(NC(=O)NCC[C@@H]2CCCO2)ccc1F ZINC000058224767 558913367 /nfs/dbraw/zinc/91/33/67/558913367.db2.gz FSNDLQRJZBWYHT-INIZCTEOSA-N 0 0 408.474 2.177 50 0 HEAARN O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)Nc1cccc(Oc2ncccn2)c1 ZINC000058268962 558916066 /nfs/dbraw/zinc/91/60/66/558916066.db2.gz MUGYXGNEGAYLQW-QFBILLFUSA-N 0 0 413.478 2.128 50 0 HEAARN O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 ZINC000058312933 558919040 /nfs/dbraw/zinc/91/90/40/558919040.db2.gz GZPQSGRWMKCKEM-UXHICEINSA-N 0 0 403.548 2.258 50 0 HEAARN O=C(NCCOc1ccc2c(c1)OCO2)Nc1cccc(Cn2cccnc2=O)c1 ZINC000058344824 558921138 /nfs/dbraw/zinc/92/11/38/558921138.db2.gz RRYWUNNDAZCKQV-UHFFFAOYSA-N 0 0 408.414 2.221 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)c1 ZINC000072117551 558927442 /nfs/dbraw/zinc/92/74/42/558927442.db2.gz CXYDELLMPSFSBY-UHFFFAOYSA-N 0 0 412.519 2.098 50 0 HEAARN COc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4cnccn4)C3)C2=O)c1OC ZINC000072168256 558930417 /nfs/dbraw/zinc/93/04/17/558930417.db2.gz VGJIJXXKAGODPY-QFIPXVFZSA-N 0 0 410.474 2.149 50 0 HEAARN CC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-c4cc[nH]n4)o3)C2)CC1 ZINC000033262198 558930886 /nfs/dbraw/zinc/93/08/86/558930886.db2.gz QHEMBLXKPQPXHT-HNNXBMFYSA-N 0 0 406.508 2.329 50 0 HEAARN Cc1ccc([C@H](CNC(=O)C2CCN(C(=O)N3CCCC3)CC2)N2CCOCC2)o1 ZINC000058953322 558931057 /nfs/dbraw/zinc/93/10/57/558931057.db2.gz WFGVYHNCXNJFBY-IBGZPJMESA-N 0 0 418.538 2.005 50 0 HEAARN O=C(NCc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3cc[nH]n3)o2)C1 ZINC000033262310 558932608 /nfs/dbraw/zinc/93/26/08/558932608.db2.gz KPSHXPKAWLDCJP-INIZCTEOSA-N 0 0 414.487 2.387 50 0 HEAARN CCN(CC)C(=O)N1CCC(C(=O)Nc2nnc(SCCOC)s2)CC1 ZINC000059759537 558938797 /nfs/dbraw/zinc/93/87/97/558938797.db2.gz ZTJZVIOXNFNCQK-UHFFFAOYSA-N 0 0 401.558 2.389 50 0 HEAARN O=C(CCC(=O)N1CCO[C@H](c2ccccc2)C1)N1CCN(c2ccccn2)CC1 ZINC000061720690 558946442 /nfs/dbraw/zinc/94/64/42/558946442.db2.gz LZGNZABPTBKASA-FQEVSTJZSA-N 0 0 408.502 2.111 50 0 HEAARN COc1cc(C)c(S(=O)(=O)Nc2cc(-n3nnnc3C)ccc2F)cc1OC ZINC000060381062 558947732 /nfs/dbraw/zinc/94/77/32/558947732.db2.gz CQFTWNKWRDXWAE-UHFFFAOYSA-N 0 0 407.427 2.236 50 0 HEAARN COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H]2C[C@H]1C[C@@H]2NC(=O)c1cccnc1 ZINC000097942200 558947905 /nfs/dbraw/zinc/94/79/05/558947905.db2.gz WAXHSGGXXGMNBR-BPUTZDHNSA-N 0 0 421.906 2.325 50 0 HEAARN CCOC(=O)c1noc2nc(C)n(CC(=O)Nc3cccc(SC)c3)c(=O)c21 ZINC000033059417 558948308 /nfs/dbraw/zinc/94/83/08/558948308.db2.gz JPONDNGLPBHJNJ-UHFFFAOYSA-N 0 0 402.432 2.230 50 0 HEAARN CNS(=O)(=O)c1cc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3C)[nH]n2)ccc1OC ZINC000021806253 558952142 /nfs/dbraw/zinc/95/21/42/558952142.db2.gz PTSXFHPGPQSLCU-TZMCWYRMSA-N 0 0 406.508 2.302 50 0 HEAARN COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)NCc2ccc(F)cc2)=C1 ZINC000021810165 558953318 /nfs/dbraw/zinc/95/33/18/558953318.db2.gz VDOXICSKNPXKGI-UHFFFAOYSA-N 0 0 403.435 2.014 50 0 HEAARN CCc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccccc2)cc1 ZINC000064045018 558961867 /nfs/dbraw/zinc/96/18/67/558961867.db2.gz ZIICWUFGKVMHEO-YADHBBJMSA-N 0 0 404.518 2.410 50 0 HEAARN Cn1nc(C(=O)N2CCCC2)c2c1CCN(S(=O)(=O)c1cccc(Cl)c1)C2 ZINC000064893380 558966831 /nfs/dbraw/zinc/96/68/31/558966831.db2.gz MGFUKOIAIYVRFX-UHFFFAOYSA-N 0 0 408.911 2.057 50 0 HEAARN COCCn1ccc2nc(C)c(C(=O)N3CCN(c4ccccc4F)CC3)cc2c1=O ZINC000021917076 558972331 /nfs/dbraw/zinc/97/23/31/558972331.db2.gz MZZXGVHGBISTNQ-UHFFFAOYSA-N 0 0 424.476 2.453 50 0 HEAARN Cc1nn(-c2ccc(N3CCOCC3)nn2)c2c1[C@@H](c1ccccc1F)CC(=O)N2 ZINC000065362270 558973004 /nfs/dbraw/zinc/97/30/04/558973004.db2.gz PATRYWJQQXLISG-OAHLLOKOSA-N 0 0 408.437 2.421 50 0 HEAARN COc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)cc1NC(C)=O ZINC000065363668 558974816 /nfs/dbraw/zinc/97/48/16/558974816.db2.gz BMHICEGVZXBGKE-UHFFFAOYSA-N 0 0 400.460 2.318 50 0 HEAARN CCOc1ccc(Br)cc1S(=O)(=O)NCCNc1ccc(C)nn1 ZINC000065363845 558974913 /nfs/dbraw/zinc/97/49/13/558974913.db2.gz BZDSCUPPTUDZGT-UHFFFAOYSA-N 0 0 415.313 2.337 50 0 HEAARN O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1)c1cccnc1 ZINC000065364123 558975121 /nfs/dbraw/zinc/97/51/21/558975121.db2.gz WCGBXNFLLISZJB-OAQYLSRUSA-N 0 0 415.497 2.167 50 0 HEAARN CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)C1CCN(S(C)(=O)=O)CC1 ZINC000065364591 558975823 /nfs/dbraw/zinc/97/58/23/558975823.db2.gz VLDWJZUUJLXZCD-UHFFFAOYSA-N 0 0 412.899 2.020 50 0 HEAARN Cc1nn(-c2ccc(N3CCOCC3)nn2)c2c1[C@H](c1ccc(F)cc1)CC(=O)N2 ZINC000065364942 558975960 /nfs/dbraw/zinc/97/59/60/558975960.db2.gz WMTZQGREMKYCEN-INIZCTEOSA-N 0 0 408.437 2.421 50 0 HEAARN CC1=C(c2ccc(C)cc2)S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O ZINC000021913116 558976891 /nfs/dbraw/zinc/97/68/91/558976891.db2.gz VZQWYUYPRJMUMM-UHFFFAOYSA-N 0 0 402.447 2.354 50 0 HEAARN O=C(CN1C(=O)CN(C(=O)NCc2ccccc2)c2ccccc21)NC[C@@H]1CCCO1 ZINC000021943339 558979514 /nfs/dbraw/zinc/97/95/14/558979514.db2.gz CKCODLNUVIDIDF-SFHVURJKSA-N 0 0 422.485 2.045 50 0 HEAARN COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2[C@H]1O ZINC000096601943 558981002 /nfs/dbraw/zinc/98/10/02/558981002.db2.gz NFRKKUQTBSSRCX-TUNNFDKTSA-N 0 0 424.497 2.449 50 0 HEAARN Cc1ncn(-c2cc(N3CCN(C(=O)[C@@H](C)Oc4ccccc4)CC3)ncn2)c1C ZINC000072441349 558981713 /nfs/dbraw/zinc/98/17/13/558981713.db2.gz PMTIGWRCOITSIF-GOSISDBHSA-N 0 0 406.490 2.395 50 0 HEAARN Cc1ccc(C)c(S(=O)(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)c1 ZINC000072446890 558982481 /nfs/dbraw/zinc/98/24/81/558982481.db2.gz KDPXMKUGAJMPOB-UHFFFAOYSA-N 0 0 401.536 2.205 50 0 HEAARN COc1ccc(CN2CCN(Cc3cc(=O)n4c(C)csc4n3)CC2)cc1OC ZINC000022069738 558986722 /nfs/dbraw/zinc/98/67/22/558986722.db2.gz MSEMVCXCSOJKSO-UHFFFAOYSA-N 0 0 414.531 2.399 50 0 HEAARN COc1ccc(CCNC(=O)[C@@H](C)N2CCN(C(=O)c3ccccc3F)CC2)cc1 ZINC000096996615 558987385 /nfs/dbraw/zinc/98/73/85/558987385.db2.gz CJDYZJBWFYVGAQ-QGZVFWFLSA-N 0 0 413.493 2.340 50 0 HEAARN COc1ccc(-c2cc3c(c(OC)c2)OCCN(c2ncccc2C(N)=O)C3)nn1 ZINC000067603975 558988209 /nfs/dbraw/zinc/98/82/09/558988209.db2.gz DFWLCDVZQNTUTQ-UHFFFAOYSA-N 0 0 407.430 2.054 50 0 HEAARN O=C1c2ccccc2C(=O)N1CCCc1nn2c(CN3CCCCC3)nnc2s1 ZINC000067612547 558989017 /nfs/dbraw/zinc/98/90/17/558989017.db2.gz GWPKKNYMFRDMLH-UHFFFAOYSA-N 0 0 410.503 2.401 50 0 HEAARN CCN1c2ccccc2[C@@]2(Nc3ccccc3C(=O)N2CCN2CCOCC2)C1=O ZINC000067640763 558990626 /nfs/dbraw/zinc/99/06/26/558990626.db2.gz OYOKMGPENZQEPM-QHCPKHFHSA-N 0 0 406.486 2.106 50 0 HEAARN CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCC(C(N)=O)CC3)nc2)C1 ZINC000067742993 558992288 /nfs/dbraw/zinc/99/22/88/558992288.db2.gz WMZXBAMOMGGYOC-SFHVURJKSA-N 0 0 400.523 2.251 50 0 HEAARN COc1ccc(-c2nc3c(c(=O)[nH]2)CCN(S(=O)(=O)c2cccs2)C3)cc1 ZINC000097125397 558995977 /nfs/dbraw/zinc/99/59/77/558995977.db2.gz MAZOWKGDSKEJEO-UHFFFAOYSA-N 0 0 403.485 2.254 50 0 HEAARN CCOC(=O)C1=C(COC(=O)Cc2c(C)nc3ccccc3c2C)NC(=O)N[C@H]1C ZINC000023078716 558999333 /nfs/dbraw/zinc/99/93/33/558999333.db2.gz KCMUIGWDQBKZIV-AWEZNQCLSA-N 0 0 411.458 2.456 50 0 HEAARN C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)CS2 ZINC000023080216 559000067 /nfs/dbraw/zinc/00/00/67/559000067.db2.gz PERGWUAPHQLKPX-APWZRJJASA-N 0 0 423.560 2.254 50 0 HEAARN CCCN(CC1CC1)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)c1cc[nH]n1)C2 ZINC000077303319 559001008 /nfs/dbraw/zinc/00/10/08/559001008.db2.gz ODHUBBCQVMIICW-UHFFFAOYSA-N 0 0 402.520 2.419 50 0 HEAARN COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccc[nH]1)CC2 ZINC000077357679 559002411 /nfs/dbraw/zinc/00/24/11/559002411.db2.gz MWDBTORQOZTPMU-QGZVFWFLSA-N 0 0 403.504 2.013 50 0 HEAARN COc1nnc(CN2CCC3(CN(CCOc4ccccc4)C(=O)O3)CC2)s1 ZINC000077377340 559002690 /nfs/dbraw/zinc/00/26/90/559002690.db2.gz USRUBIYRWLZMTQ-UHFFFAOYSA-N 0 0 404.492 2.413 50 0 HEAARN Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CCn5cccc5C3)[C@@H]4C2=O)cc1C ZINC000077406869 559004096 /nfs/dbraw/zinc/00/40/96/559004096.db2.gz DAJONIDKEDZADI-FUCAVZNHSA-N 0 0 417.509 2.429 50 0 HEAARN CCN(Cc1nc(C)no1)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(C4CCCCCC4)C(=O)[C@@H]13)O2 ZINC000077407385 559004203 /nfs/dbraw/zinc/00/42/03/559004203.db2.gz SUPSAPMVJOUIQR-UYZIEWPDSA-N 0 0 414.506 2.231 50 0 HEAARN 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416.459 2.042 50 0 HEAARN O=C(CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)Nc1ccc(-n2cccn2)nc1 ZINC000102926991 560834500 /nfs/dbraw/zinc/83/45/00/560834500.db2.gz CGZVQQYUBPDGNW-MRXNPFEDSA-N 0 0 407.455 2.271 50 0 HEAARN COc1cc(CCNC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)ccc1OC(F)F ZINC000103116833 560838083 /nfs/dbraw/zinc/83/80/83/560838083.db2.gz VOPGUCHSDIBRCO-GASCZTMLSA-N 0 0 422.428 2.297 50 0 HEAARN O=C([C@@H]1[C@@H](c2ccc3c(c2)OCO3)NC(=O)N[C@]1(O)c1ccccc1)C(F)(F)F ZINC000103215052 560840298 /nfs/dbraw/zinc/84/02/98/560840298.db2.gz AXRMKSSAMFKQTR-DAYGRLMNSA-N 0 0 408.332 2.362 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCN(Cc3noc(C(C)(C)C)n3)CC2)cc1 ZINC000051281602 560845060 /nfs/dbraw/zinc/84/50/60/560845060.db2.gz BOBSKFGDFAAXIX-UHFFFAOYSA-N 0 0 408.524 2.272 50 0 HEAARN CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000104014765 560847743 /nfs/dbraw/zinc/84/77/43/560847743.db2.gz NWJNDUZZNFGNAB-ZUXXIDCJSA-N 0 0 412.442 2.099 50 0 HEAARN 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ZINC000046814068 560878391 /nfs/dbraw/zinc/87/83/91/560878391.db2.gz UEAYQIBLZWMFAC-LBPRGKRZSA-N 0 0 419.450 2.285 50 0 HEAARN CCN(C[C@@H]1COc2ccccc2O1)C(=O)NCc1ccc(S(C)(=O)=O)cc1 ZINC000046922288 560879468 /nfs/dbraw/zinc/87/94/68/560879468.db2.gz HESVFKAGUUVNAK-MRXNPFEDSA-N 0 0 404.488 2.462 50 0 HEAARN Cc1nn(C(F)F)cc1S(=O)(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036614930 560882188 /nfs/dbraw/zinc/88/21/88/560882188.db2.gz MJSBAYZUTMMCIF-UHFFFAOYSA-N 0 0 418.853 2.387 50 0 HEAARN COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc(C)ccc4N(C)C3)C2=O)cc1 ZINC000005750797 560883495 /nfs/dbraw/zinc/88/34/95/560883495.db2.gz DPCPYMLDTQVWIE-QHCPKHFHSA-N 0 0 407.470 2.303 50 0 biogenic HEAARN CN(C)S(=O)(=O)c1ccc(CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)o1 ZINC000047313387 560886006 /nfs/dbraw/zinc/88/60/06/560886006.db2.gz URJSNDADGHLHNL-KRWDZBQOSA-N 0 0 411.867 2.151 50 0 HEAARN CCOC(=O)[C@@H]1[C@@H](c2ccc(OC(F)F)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000106213718 560886507 /nfs/dbraw/zinc/88/65/07/560886507.db2.gz XBSLACCROILRRT-RBZYPMLTSA-N 0 0 414.352 2.237 50 0 HEAARN CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000012029834 560887565 /nfs/dbraw/zinc/88/75/65/560887565.db2.gz MHSHSPBXJHGYOA-SFHVURJKSA-N 0 0 421.496 2.102 50 0 HEAARN O=C(NCCC1=CCCCC1)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000012030079 560887579 /nfs/dbraw/zinc/88/75/79/560887579.db2.gz AZTCFZDCXOEWAM-SFHVURJKSA-N 0 0 411.545 2.268 50 0 HEAARN Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)Cc2ccccc2)c1=O ZINC000012072162 560888520 /nfs/dbraw/zinc/88/85/20/560888520.db2.gz GMUPINCXAVCQDD-UHFFFAOYSA-N 0 0 401.470 2.309 50 0 HEAARN Cc1nc(OC(C)C)cc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)n1 ZINC000012225021 560894073 /nfs/dbraw/zinc/89/40/73/560894073.db2.gz UGPFARWKMZPENW-UHFFFAOYSA-N 0 0 412.462 2.361 50 0 HEAARN CC[NH+]1CCN(Cc2ccc(NC(=O)[C@H]3CC(=O)N(CC(F)(F)F)C3)cc2)CC1 ZINC000107589948 560896921 /nfs/dbraw/zinc/89/69/21/560896921.db2.gz CLZNBGHYMTXBOZ-INIZCTEOSA-N 0 0 412.456 2.173 50 0 HEAARN COc1ccc(OC)c(NC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)c1 ZINC000012229708 568418346 /nfs/dbraw/zinc/41/83/46/568418346.db2.gz RTBNGSAYWWXWPU-CYBMUJFWSA-N 0 0 405.476 2.390 50 0 HEAARN NC(=O)[C@H]1CC(C(=O)NC[C@@H]2CCCC[N@@H+]2Cc2ccccc2)=NN1c1ccccc1 ZINC000109050143 568420950 /nfs/dbraw/zinc/42/09/50/568420950.db2.gz ZEHBMWWUZJHNST-RBBKRZOGSA-N 0 0 419.529 2.278 50 0 HEAARN COC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2Cc1ccco1 ZINC000046077271 568427261 /nfs/dbraw/zinc/42/72/61/568427261.db2.gz SLFHJKJKSPVERP-UHFFFAOYSA-N 0 0 423.400 2.482 50 0 HEAARN COc1ccc(S(=O)(=O)NC2CCN(C(=O)COc3cccc(C)c3)CC2)cc1 ZINC000046145418 568430510 /nfs/dbraw/zinc/43/05/10/568430510.db2.gz VNWKPJQCPVGCQB-UHFFFAOYSA-N 0 0 418.515 2.352 50 0 HEAARN CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)no1 ZINC000046145580 568430625 /nfs/dbraw/zinc/43/06/25/568430625.db2.gz NOFIKSQPBSGCQG-UHFFFAOYSA-N 0 0 420.491 2.122 50 0 HEAARN CCSc1ccccc1NC(=O)NCCS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000047857743 568431433 /nfs/dbraw/zinc/43/14/33/568431433.db2.gz UOPVSYDAAOWLMU-KBPBESRZSA-N 0 0 401.554 2.359 50 0 HEAARN O=S1(=O)CCN(C[C@@H]2CCCO2)c2c(OC[C@H]3CCCO3)nc(F)c(Cl)c21 ZINC000024615118 568432065 /nfs/dbraw/zinc/43/20/65/568432065.db2.gz NEYNPQXLFCBXGL-NWDGAFQWSA-N 0 0 420.890 2.205 50 0 HEAARN Cc1cc(N2CCN(C(=O)Nc3ccc(-n4cncn4)nc3)CC2)nc(C(C)C)n1 ZINC000048133615 568432095 /nfs/dbraw/zinc/43/20/95/568432095.db2.gz STPQSIXQRQNPOO-UHFFFAOYSA-N 0 0 407.482 2.238 50 0 HEAARN Cc1cc(C)n(C[C@@H](C)CNC(=O)c2sccc2S(=O)(=O)N2CCCC2)n1 ZINC000048236465 568432962 /nfs/dbraw/zinc/43/29/62/568432962.db2.gz YQYDZLWGEHVPOX-ZDUSSCGKSA-N 0 0 410.565 2.412 50 0 HEAARN CN1CCN(C(=O)CNC(=O)c2ccc(Br)o2)[C@H](c2ccccc2)C1 ZINC000048261252 568433527 /nfs/dbraw/zinc/43/35/27/568433527.db2.gz KRTQFFKVMQSTNK-AWEZNQCLSA-N 0 0 406.280 2.287 50 0 HEAARN CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2cccc(OCc3cccnc3)c2)C1 ZINC000048263742 568433851 /nfs/dbraw/zinc/43/38/51/568433851.db2.gz HIFUHHGBRBCXLY-MRXNPFEDSA-N 0 0 403.504 2.062 50 0 HEAARN Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCC[C@@H]2c2ccc(O)cc2)c1C ZINC000048290717 568435269 /nfs/dbraw/zinc/43/52/69/568435269.db2.gz PLDMEPMOQVQTIJ-LJQANCHMSA-N 0 0 403.504 2.432 50 0 HEAARN CC(=O)NCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)s1 ZINC000048303643 568436253 /nfs/dbraw/zinc/43/62/53/568436253.db2.gz JZWHFUOUJQOGER-OAHLLOKOSA-N 0 0 423.564 2.228 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCn3c(C(=O)c4ccccc4)ccc32)cc1 ZINC000051364584 568438236 /nfs/dbraw/zinc/43/82/36/568438236.db2.gz PMIJIUBQPGGGSW-QGZVFWFLSA-N 0 0 409.467 2.493 50 0 HEAARN O=c1n2cccc(S(=O)(=O)N3CCCCC3)c2nn1Cc1cccc(Cl)c1 ZINC000049006288 568444683 /nfs/dbraw/zinc/44/46/83/568444683.db2.gz GZIZMFGDDANRAR-UHFFFAOYSA-N 0 0 406.895 2.372 50 0 HEAARN Cc1nc(-n2cccc2)sc1C(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 ZINC000049006244 568444689 /nfs/dbraw/zinc/44/46/89/568444689.db2.gz KMCLTYGLTKQOTN-UHFFFAOYSA-N 0 0 408.483 2.296 50 0 HEAARN Cc1ccc(C)c(Cn2nc3c(S(=O)(=O)N4CCCCC4)cccn3c2=O)c1 ZINC000049006278 568444699 /nfs/dbraw/zinc/44/46/99/568444699.db2.gz JPOFNTCUGMMMTQ-UHFFFAOYSA-N 0 0 400.504 2.336 50 0 HEAARN COc1ccc(NC(=O)Cn2nc3c(Oc4cccc(OC)c4)nccn3c2=O)cc1 ZINC000049008390 568445194 /nfs/dbraw/zinc/44/51/94/568445194.db2.gz YGQUUZJVVYXRSE-UHFFFAOYSA-N 0 0 421.413 2.339 50 0 HEAARN COc1ccc(NC(=O)Cn2nc3c(Oc4cccc(F)c4)nccn3c2=O)cc1 ZINC000049008554 568445235 /nfs/dbraw/zinc/44/52/35/568445235.db2.gz JYPOCLMAAJLJFZ-UHFFFAOYSA-N 0 0 409.377 2.470 50 0 HEAARN O=C(Cn1nc2c(Sc3ccccc3)nccn2c1=O)Nc1ccc2c(c1)OCO2 ZINC000049008787 568445322 /nfs/dbraw/zinc/44/53/22/568445322.db2.gz MXJKSJHRFQQYDO-UHFFFAOYSA-N 0 0 421.438 2.410 50 0 HEAARN CC(C)(C)OC(=O)N1CCN(C(=O)c2cnn3c2nccc3-c2ccncc2)CC1 ZINC000049002965 568446262 /nfs/dbraw/zinc/44/62/62/568446262.db2.gz IFSJFHCSSJCKHJ-UHFFFAOYSA-N 0 0 408.462 2.484 50 0 HEAARN COc1ccc(/C=C\C(=O)N[C@@H](C)C(=O)NCc2cccc(Cn3cncn3)c2)cc1 ZINC000049359518 568447129 /nfs/dbraw/zinc/44/71/29/568447129.db2.gz VMZLWZAUJCPKAF-NLZINVLXSA-N 0 0 419.485 2.169 50 0 HEAARN O=C(C1=NN(Cc2nc(C3CC3)no2)c2ccccc2S1(=O)=O)N1CCCCC1 ZINC000049402530 568447959 /nfs/dbraw/zinc/44/79/59/568447959.db2.gz WZZCQNHRASJHEH-UHFFFAOYSA-N 0 0 415.475 2.067 50 0 HEAARN COc1ccccc1C(=O)NC1CCN(C(=O)c2cn(-c3cccc(F)c3)nn2)CC1 ZINC000049406049 568448828 /nfs/dbraw/zinc/44/88/28/568448828.db2.gz OMHWODWIDPCFOP-UHFFFAOYSA-N 0 0 423.448 2.450 50 0 HEAARN COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccc(F)cc4)nn3)CC2)cc1 ZINC000049406105 568448923 /nfs/dbraw/zinc/44/89/23/568448923.db2.gz WMJYECPKBQZPPQ-UHFFFAOYSA-N 0 0 423.448 2.450 50 0 HEAARN O=c1n2cc(S(=O)(=O)N3CCCCCC3)ccc2nn1CCc1ccccc1 ZINC000049408010 568449293 /nfs/dbraw/zinc/44/92/93/568449293.db2.gz HHJHEFWMURAUCE-UHFFFAOYSA-N 0 0 400.504 2.303 50 0 HEAARN Cc1cc(F)ccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O ZINC000049409269 568449699 /nfs/dbraw/zinc/44/96/99/568449699.db2.gz YDHYKCHFBZCTDA-UHFFFAOYSA-N 0 0 421.494 2.499 50 0 HEAARN Cc1ccc(N2C[C@H](C(=O)N3CC(c4nc(-c5cnccn5)no4)C3)CC2=O)cc1C ZINC000049485357 568450937 /nfs/dbraw/zinc/45/09/37/568450937.db2.gz VJXXUIMWENCBOK-OAHLLOKOSA-N 0 0 418.457 2.122 50 0 HEAARN Cn1ccnc1C(=O)c1cccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1 ZINC000049543550 568451151 /nfs/dbraw/zinc/45/11/51/568451151.db2.gz XQHXMQXVUCZNPG-UHFFFAOYSA-N 0 0 415.453 2.430 50 0 biogenic HEAARN O=C(Cn1nc(N2CCOCC2)ccc1=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000049545035 568451309 /nfs/dbraw/zinc/45/13/09/568451309.db2.gz OFXKXOIFFFJDGJ-UHFFFAOYSA-N 0 0 420.469 2.298 50 0 HEAARN Cc1ccc(NC(=O)C(=O)NC[C@H]2COC3(CCCCC3)O2)cc1N1CCCC1=O ZINC000049504269 568452193 /nfs/dbraw/zinc/45/21/93/568452193.db2.gz AHMWBBISWKMLNQ-KRWDZBQOSA-N 0 0 415.490 2.252 50 0 HEAARN Cc1ccc(CN2C[C@H](C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2=O)cc1 ZINC000049595340 568452445 /nfs/dbraw/zinc/45/24/45/568452445.db2.gz VUYBFKBRNCVCND-OAQYLSRUSA-N 0 0 405.498 2.328 50 0 HEAARN Cn1c2nc(NCc3cccnc3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000049601279 568452526 /nfs/dbraw/zinc/45/25/26/568452526.db2.gz OARQZQVYHGSCOV-UHFFFAOYSA-N 0 0 410.865 2.143 50 0 HEAARN Cc1oc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1S(=O)(=O)N1CCCC1 ZINC000049612504 568452677 /nfs/dbraw/zinc/45/26/77/568452677.db2.gz JZFBRVXBKOAAFQ-GFCCVEGCSA-N 0 0 419.459 2.344 50 0 HEAARN COc1ccc(S(=O)(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c(OC)c1 ZINC000005075436 568453686 /nfs/dbraw/zinc/45/36/86/568453686.db2.gz OHTFSSLBLRZMQR-UHFFFAOYSA-N 0 0 412.489 2.045 50 0 HEAARN CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccc(Cl)cc2)n(C)c1=O ZINC000012231792 568453926 /nfs/dbraw/zinc/45/39/26/568453926.db2.gz RAYFVAGPPMZRTH-UHFFFAOYSA-N 0 0 412.881 2.421 50 0 HEAARN CCc1cc(CC)n(-c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2CC)n1 ZINC000012232146 568454018 /nfs/dbraw/zinc/45/40/18/568454018.db2.gz XLJCARFOKIYPLP-UHFFFAOYSA-N 0 0 424.480 2.415 50 0 HEAARN COc1ccc(N2CCn3c2nnc(C(=O)NCc2c(F)cccc2F)c3=O)cc1 ZINC000012233997 568454770 /nfs/dbraw/zinc/45/47/70/568454770.db2.gz SBPORLRKJAQHHJ-UHFFFAOYSA-N 0 0 413.384 2.007 50 0 HEAARN CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)C1 ZINC000000703799 568462755 /nfs/dbraw/zinc/46/27/55/568462755.db2.gz LDNABTNCLMWBRM-SECBINFHSA-N 0 0 411.705 2.461 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000000798674 568483102 /nfs/dbraw/zinc/48/31/02/568483102.db2.gz HMYDHEBVAYKHDP-UHFFFAOYSA-N 0 0 417.487 2.447 50 0 HEAARN O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OCCO2 ZINC000000800461 568483857 /nfs/dbraw/zinc/48/38/57/568483857.db2.gz HBMGBILBDPCVRB-UHFFFAOYSA-N 0 0 418.471 2.260 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC[C@@H]2c2ccccc2)c1 ZINC000022328750 568483956 /nfs/dbraw/zinc/48/39/56/568483956.db2.gz SDDGEHGTKGZVKR-LJQANCHMSA-N 0 0 417.531 2.243 50 0 HEAARN CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccccc2)NC(=O)N[C@@H]1C ZINC000022357320 568484931 /nfs/dbraw/zinc/48/49/31/568484931.db2.gz UGVZAFJZDCQMIF-GFCCVEGCSA-N 0 0 424.486 2.426 50 0 HEAARN O=C(COc1ccc2ccccc2c1Br)OCC(=O)N1CCNC1=O ZINC000024913484 568485133 /nfs/dbraw/zinc/48/51/33/568485133.db2.gz UJZLPYDSMZSVRX-UHFFFAOYSA-N 0 0 407.220 2.076 50 0 HEAARN O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000007990300 568487418 /nfs/dbraw/zinc/48/74/18/568487418.db2.gz UNZSJIAQCNCKRL-UHFFFAOYSA-N 0 0 402.842 2.114 50 0 HEAARN Cc1cc(S(N)(=O)=O)cc(NC(=O)C[C@H]2Sc3ccccc3NC2=O)c1C ZINC000008010631 568487659 /nfs/dbraw/zinc/48/76/59/568487659.db2.gz FHQLEZDJWVKVMN-MRXNPFEDSA-N 0 0 405.501 2.392 50 0 HEAARN O=C(NCCCn1cnc2ccccc21)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000008136448 568491548 /nfs/dbraw/zinc/49/15/48/568491548.db2.gz LEBNPUVYXVMJLP-INIZCTEOSA-N 0 0 420.469 2.367 50 0 HEAARN Nn1c(=O)c(Cc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1F ZINC000012347836 568495896 /nfs/dbraw/zinc/49/58/96/568495896.db2.gz KOVIADNZLFKCDH-UHFFFAOYSA-N 0 0 419.869 2.466 50 0 HEAARN O=C(CCc1nc2ccccc2o1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000008306008 568496644 /nfs/dbraw/zinc/49/66/44/568496644.db2.gz JBIDJHZOMFSSHW-UHFFFAOYSA-N 0 0 413.499 2.435 50 0 HEAARN CC(C)NC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccccc3)s2)C1 ZINC000033263405 568513004 /nfs/dbraw/zinc/51/30/04/568513004.db2.gz JVFIUSRSFXKGOM-ZDUSSCGKSA-N 0 0 401.492 2.167 50 0 HEAARN CC(C)NC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccccc3)s2)C1 ZINC000033263404 568513014 /nfs/dbraw/zinc/51/30/14/568513014.db2.gz JVFIUSRSFXKGOM-CYBMUJFWSA-N 0 0 401.492 2.167 50 0 HEAARN O=C(c1ccc(SC(F)(F)F)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000038437544 568575185 /nfs/dbraw/zinc/57/51/85/568575185.db2.gz FFELCRRDTCJLJT-CYBMUJFWSA-N 0 0 408.467 2.243 50 0 HEAARN CCn1cc(Cl)c(C(=O)NCCn2cc(-c3nc(-c4cccs4)no3)nn2)n1 ZINC000390827869 568591606 /nfs/dbraw/zinc/59/16/06/568591606.db2.gz LIUWBZZMIQMNOY-UHFFFAOYSA-N 0 0 418.870 2.356 50 0 HEAARN CN1c2ccccc2N(C2CCN(S(=O)(=O)c3cccs3)CC2)S1(=O)=O ZINC000390831746 568592483 /nfs/dbraw/zinc/59/24/83/568592483.db2.gz UNYQZMQVEJMZOL-UHFFFAOYSA-N 0 0 413.546 2.102 50 0 HEAARN COC(=O)Cc1sc(NC(=O)Cn2ccc3c2cccc3OC)nc1C(=O)OC ZINC000094993108 568593692 /nfs/dbraw/zinc/59/36/92/568593692.db2.gz UVCNOFUBBPDSJC-UHFFFAOYSA-N 0 0 417.443 2.247 50 0 HEAARN COc1ccccc1[S@](=O)Cc1ccc(C(=O)NCCCN2CCOCC2)o1 ZINC000020240569 568595942 /nfs/dbraw/zinc/59/59/42/568595942.db2.gz SPPUKMXZSMYYCO-NDEPHWFRSA-N 0 0 406.504 2.048 50 0 HEAARN O=C(CN1CCN(Cc2nc(-c3ccccc3)no2)CC1)NC(=O)Nc1ccccc1 ZINC000095349876 568600735 /nfs/dbraw/zinc/60/07/35/568600735.db2.gz WLHLTDQZGJDFSR-UHFFFAOYSA-N 0 0 420.473 2.203 50 0 HEAARN C[C@@H](C(=O)Nc1ccc(F)cc1F)N1CCN(CC(=O)N2CCCCCC2)CC1 ZINC000095401222 568604876 /nfs/dbraw/zinc/60/48/76/568604876.db2.gz QEXWBPLRTBJADG-INIZCTEOSA-N 0 0 408.493 2.312 50 0 HEAARN CCC(CC)[C@@H](C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1CCOCC1 ZINC000095401784 568605199 /nfs/dbraw/zinc/60/51/99/568605199.db2.gz NZJVVQOPLQUMGT-YADHBBJMSA-N 0 0 421.557 2.452 50 0 HEAARN CN(CCOc1ccc(Br)cc1)C(=O)C[N@@H+]1CCC[C@H](CC(=O)[O-])C1 ZINC000095428075 568608328 /nfs/dbraw/zinc/60/83/28/568608328.db2.gz YMRPBWYOVRGVMI-CQSZACIVSA-N 0 0 413.312 2.473 50 0 HEAARN CC(C)N(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C ZINC000020487863 568613422 /nfs/dbraw/zinc/61/34/22/568613422.db2.gz KXMXCQXYPFOOQS-UHFFFAOYSA-N 0 0 405.520 2.097 50 0 HEAARN CCOCCO[C@H](C)C(=O)N(C)c1ccc(CNC(=O)[C@H](C)OCCOCC)cc1 ZINC000095451333 568614528 /nfs/dbraw/zinc/61/45/28/568614528.db2.gz BHLREROCOQAMRA-ZWKOTPCHSA-N 0 0 424.538 2.149 50 0 HEAARN CN1CCO[C@@H]([C@H](NC(=O)CNC(=O)Cc2ccccc2)c2ccc(Cl)cc2)C1 ZINC000095451941 568615078 /nfs/dbraw/zinc/61/50/78/568615078.db2.gz YDYXDBOLJJIPGP-DENIHFKCSA-N 0 0 415.921 2.187 50 0 HEAARN CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1ccc(OCc2cccnc2)cc1 ZINC000040091045 568615737 /nfs/dbraw/zinc/61/57/37/568615737.db2.gz GVUBFOIILYZACT-SFHVURJKSA-N 0 0 403.504 2.205 50 0 HEAARN CCOc1ccccc1N1C[C@@H](C(=O)N2CCN(C(=O)N(C)C)CC2(C)C)CC1=O ZINC000095464413 568622382 /nfs/dbraw/zinc/62/23/82/568622382.db2.gz BBRASSUPMIKWHF-INIZCTEOSA-N 0 0 416.522 2.043 50 0 HEAARN CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(C(=O)N2CCC[C@@H](O)C2)c1 ZINC000095465540 568623648 /nfs/dbraw/zinc/62/36/48/568623648.db2.gz PCNOLODBLWEXME-MJGOQNOKSA-N 0 0 413.474 2.270 50 0 HEAARN C[C@H]1CN(c2ccc(CNC(=O)CCS(=O)(=O)C3CCCC3)cn2)C[C@H](C)O1 ZINC000040142190 568624315 /nfs/dbraw/zinc/62/43/15/568624315.db2.gz FEDUXWYVPYBJTD-HOTGVXAUSA-N 0 0 409.552 2.059 50 0 HEAARN O=C(CC[C@H]1NC(=O)N(CCc2ccccc2)C1=O)NCc1nc2ccccc2[nH]1 ZINC000095473424 568628850 /nfs/dbraw/zinc/62/88/50/568628850.db2.gz ZQCVPWHOTHKLHO-GOSISDBHSA-N 0 0 405.458 2.327 50 0 HEAARN Cc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000095476131 568630226 /nfs/dbraw/zinc/63/02/26/568630226.db2.gz ITOZPZLMNDHOBD-UHFFFAOYSA-N 0 0 402.451 2.031 50 0 HEAARN CC(C)[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NC[C@H]1CCCO1 ZINC000095476149 568630263 /nfs/dbraw/zinc/63/02/63/568630263.db2.gz XHUCONGTXLYVJW-RTBURBONSA-N 0 0 422.957 2.491 50 0 HEAARN COc1ccc(CCc2nnc(NC(=O)Cn3cnc4sccc4c3=O)[nH]2)cc1 ZINC000095478150 568631562 /nfs/dbraw/zinc/63/15/62/568631562.db2.gz KXAHARRAETTWQN-UHFFFAOYSA-N 0 0 410.459 2.009 50 0 HEAARN CC(C)Cn1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O ZINC000095479149 568632145 /nfs/dbraw/zinc/63/21/45/568632145.db2.gz PJBWXACXDJOFKI-UHFFFAOYSA-N 0 0 413.499 2.235 50 0 HEAARN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@]1(CC(=O)N2)c2ccccc2N(C)C1=O ZINC000095479594 568632510 /nfs/dbraw/zinc/63/25/10/568632510.db2.gz MOMIYERVSNAHBN-FQEVSTJZSA-N 0 0 400.402 2.101 50 0 HEAARN CCOC(=O)C[C@H](Sc1nnc(C)s1)C(=O)CN1C(=O)c2ccccc2C1=O ZINC000095481721 568633928 /nfs/dbraw/zinc/63/39/28/568633928.db2.gz AFCCJSMDPYHYPH-AWEZNQCLSA-N 0 0 419.484 2.126 50 0 HEAARN C[C@@H](NC(=O)N1CCN(c2nsc3ccccc32)CC1)C(=O)Nc1nncs1 ZINC000095482714 568634761 /nfs/dbraw/zinc/63/47/61/568634761.db2.gz KAJWZAWLKBGSEF-LLVKDONJSA-N 0 0 417.520 2.007 50 0 HEAARN COC(=O)C[C@@](C)(NCC(=O)N[C@@H](C)c1cc(OC)ccc1OC)c1ccccn1 ZINC000225423195 568636761 /nfs/dbraw/zinc/63/67/61/568636761.db2.gz XLUMFHAVYYDZLC-OYHNWAKOSA-N 0 0 415.490 2.344 50 0 HEAARN CCOc1cc2[n-]c(=S)n(CCCN3CC[NH+](C)CC3)c(=O)c2cc1OCC ZINC000020644592 568638942 /nfs/dbraw/zinc/63/89/42/568638942.db2.gz PHBAXZZBTPATCR-UHFFFAOYSA-N 0 0 406.552 2.494 50 0 HEAARN CC[C@@H](C)[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc2c(c1)OCO2)C(=O)OC ZINC000020763571 568642643 /nfs/dbraw/zinc/64/26/43/568642643.db2.gz OILDWJOAASVCNK-JLBUNGTFSA-N 0 0 414.462 2.383 50 0 biogenic HEAARN COC(=O)[C@@H](CCSC)NC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O ZINC000007962896 568643641 /nfs/dbraw/zinc/64/36/41/568643641.db2.gz JXWPBFUKJMNZMR-CQSZACIVSA-N 0 0 409.895 2.219 50 0 HEAARN O=C(NCCc1cccs1)[C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000020901428 568649985 /nfs/dbraw/zinc/64/99/85/568649985.db2.gz KCTBLQDOJNXVQG-CYBMUJFWSA-N 0 0 405.549 2.302 50 0 HEAARN COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccco3)s2)c1 ZINC000020902189 568650366 /nfs/dbraw/zinc/65/03/66/568650366.db2.gz XAPMAUPNIFVJEX-UHFFFAOYSA-N 0 0 408.461 2.213 50 0 HEAARN C[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)C1 ZINC000020935833 568652391 /nfs/dbraw/zinc/65/23/91/568652391.db2.gz OFDODIHBVKXOHU-ZDUSSCGKSA-N 0 0 417.462 2.438 50 0 HEAARN CC1CCC(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)CC1 ZINC000020994294 568656246 /nfs/dbraw/zinc/65/62/46/568656246.db2.gz YZCONQGKNAFELN-SHARSMKWSA-N 0 0 421.519 2.217 50 0 HEAARN Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1Cl ZINC000020994459 568656540 /nfs/dbraw/zinc/65/65/40/568656540.db2.gz UBEZFMHPRYSEEN-UHFFFAOYSA-N 0 0 409.851 2.390 50 0 HEAARN O=C(CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)N1CCC[C@H](Oc2ncccc2F)C1 ZINC000225607999 568656598 /nfs/dbraw/zinc/65/65/98/568656598.db2.gz NOWKOAGREHQJTB-HRCADAONSA-N 0 0 403.454 2.156 50 0 HEAARN O=C(CNC(=O)NCC1CCCC1)NCc1cc(Cl)ccc1N1CCOCC1 ZINC000225609986 568656625 /nfs/dbraw/zinc/65/66/25/568656625.db2.gz FUBBBWSFIDRUCS-UHFFFAOYSA-N 0 0 408.930 2.282 50 0 HEAARN CC(C)(C)OC(=O)N1CCC[C@@H](N(CC(=O)NC2CC2)Cc2cncnc2)CC1 ZINC000225672894 568662755 /nfs/dbraw/zinc/66/27/55/568662755.db2.gz MJYLMOWYCAKXDU-GOSISDBHSA-N 0 0 403.527 2.347 50 0 HEAARN CC(C)c1nnnn1CC(=O)OCc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 ZINC000095963138 568670462 /nfs/dbraw/zinc/67/04/62/568670462.db2.gz GDFVNRIDTWWLJF-UHFFFAOYSA-N 0 0 421.504 2.067 50 0 HEAARN C[C@H](Sc1ccccc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C(N)=O ZINC000225748489 568671043 /nfs/dbraw/zinc/67/10/43/568671043.db2.gz GKGLJBHQEKAREP-VIFPVBQESA-N 0 0 411.405 2.438 50 0 HEAARN CCOC(=O)N1CCN(c2c(=O)c(=O)c2N2CCC(Cc3ccccc3)CC2)CC1 ZINC000021158287 568674112 /nfs/dbraw/zinc/67/41/12/568674112.db2.gz MBBAQPGZZUDNGM-UHFFFAOYSA-N 0 0 411.502 2.020 50 0 HEAARN Cc1ccc(C)c(OCC(=O)N2CCC[C@H](c3n[nH]cc3NS(C)(=O)=O)C2)c1 ZINC000095998655 568680090 /nfs/dbraw/zinc/68/00/90/568680090.db2.gz QJFRRRCNESIYFR-HNNXBMFYSA-N 0 0 406.508 2.183 50 0 HEAARN CC(C)(C)c1nnc(CN2CCN([C@H]3CCCN(CC(F)(F)F)C3=O)CC2)o1 ZINC000095999589 568680563 /nfs/dbraw/zinc/68/05/63/568680563.db2.gz PLLPONMLPDLEGV-ZDUSSCGKSA-N 0 0 403.449 2.038 50 0 HEAARN COc1ccccc1CCNC(=O)[C@H]1[C@H]2C(=O)N(CC(F)(F)F)C(=O)[C@H]2C=C[C@H]1C ZINC000096006682 568682943 /nfs/dbraw/zinc/68/29/43/568682943.db2.gz KOVXYFXLPSOYSG-UOJCXKCYSA-N 0 0 424.419 2.340 50 0 HEAARN CCOC(=O)/C=C\c1ccc(NC(=O)NCC(C)(C)N2CCS(=O)CC2)cc1 ZINC000096055601 568687528 /nfs/dbraw/zinc/68/75/28/568687528.db2.gz LNRWGVARFYPTBB-YFHOEESVSA-N 0 0 407.536 2.227 50 0 HEAARN COc1ccc(-c2nn(CCCC(=O)NC[C@@H]3CCCO3)c(=O)cc2OC)cc1 ZINC000096100912 568690972 /nfs/dbraw/zinc/69/09/72/568690972.db2.gz XXOYWQYAWRMXBU-KRWDZBQOSA-N 0 0 401.463 2.003 50 0 HEAARN Cc1ccccc1OCC(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O ZINC000096105427 568692851 /nfs/dbraw/zinc/69/28/51/568692851.db2.gz MZQFLNWYMRZGFD-UHFFFAOYSA-N 0 0 407.470 2.487 50 0 HEAARN CC(C)C[C@H](NC(=O)Cn1nc(-c2ccco2)ccc1=O)c1nnc2ccccn21 ZINC000096117846 568697414 /nfs/dbraw/zinc/69/74/14/568697414.db2.gz QUBBEYLHIASOGY-INIZCTEOSA-N 0 0 406.446 2.450 50 0 HEAARN COc1ccc(N2CCC[C@@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)nn1 ZINC000096118075 568697577 /nfs/dbraw/zinc/69/75/77/568697577.db2.gz RKPVHPBBJAAMNL-QGZVFWFLSA-N 0 0 411.506 2.059 50 0 HEAARN CSCC[C@H](NC(=O)c1ccccc1-n1nnnc1C)c1nnc2ccccn21 ZINC000096118789 568698482 /nfs/dbraw/zinc/69/84/82/568698482.db2.gz NFUNQDLAXOSBMM-HNNXBMFYSA-N 0 0 408.491 2.238 50 0 HEAARN O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000096125602 568701447 /nfs/dbraw/zinc/70/14/47/568701447.db2.gz LLESRLFUSKXXRE-WIYYLYMNSA-N 0 0 406.548 2.241 50 0 HEAARN CC(C)CN1C(=O)CNC12CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2 ZINC000096210908 568704734 /nfs/dbraw/zinc/70/47/34/568704734.db2.gz BETIACBUBHPMOR-UHFFFAOYSA-N 0 0 419.469 2.274 50 0 HEAARN Cn1c(CCCCCNC(=O)Cn2nnc3ccccc3c2=O)nc2ccccc21 ZINC000096231362 568707350 /nfs/dbraw/zinc/70/73/50/568707350.db2.gz AOMQPTIGIYOIBN-UHFFFAOYSA-N 0 0 404.474 2.207 50 0 HEAARN O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)N1CCN(Cc2ccccc2)CC1 ZINC000096231622 568707359 /nfs/dbraw/zinc/70/73/59/568707359.db2.gz ACHWMXLYQIGYDI-NRFANRHFSA-N 0 0 420.513 2.232 50 0 HEAARN O=C(C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)Nc1nnc(CCC2CCCC2)[nH]1 ZINC000096232064 568707730 /nfs/dbraw/zinc/70/77/30/568707730.db2.gz JMWWCDKFTJTNGL-INIZCTEOSA-N 0 0 410.478 2.377 50 0 HEAARN O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)s2)n[nH]1 ZINC000021531501 568711111 /nfs/dbraw/zinc/71/11/11/568711111.db2.gz KZETWGKBFBCFFP-UHFFFAOYSA-N 0 0 416.528 2.005 50 0 HEAARN COc1ccc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000000849932 568711145 /nfs/dbraw/zinc/71/11/45/568711145.db2.gz LUZHDXJUMXHWIO-UHFFFAOYSA-N 0 0 414.458 2.319 50 0 biogenic HEAARN COc1ccc(-c2nc3cc(=O)[nH]n3c(SCC(=O)NCCC(C)C)n2)cc1 ZINC000021537458 568712777 /nfs/dbraw/zinc/71/27/77/568712777.db2.gz VCDYZXQKNBIBER-UHFFFAOYSA-N 0 0 401.492 2.348 50 0 HEAARN C[C@@H](NC(=O)[C@@H](C)N1CCN(CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1)c1ccccc1 ZINC000229702705 568714948 /nfs/dbraw/zinc/71/49/48/568714948.db2.gz VUTFVLIBGWZMHZ-PLACYPQZSA-N 0 0 414.594 2.374 50 0 HEAARN CCNC(=O)N1CCc2nc(N3CCOCC3)nc(Oc3cccc(OC)c3)c2C1 ZINC000096281896 568719028 /nfs/dbraw/zinc/71/90/28/568719028.db2.gz FVPYAQSYOCLYLP-UHFFFAOYSA-N 0 0 413.478 2.202 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)Cc2csc(NC(=O)c3ccc[nH]c3=O)n2)c1 ZINC000012422967 568721793 /nfs/dbraw/zinc/72/17/93/568721793.db2.gz WGRBIBFUTAISEU-UHFFFAOYSA-N 0 0 411.443 2.223 50 0 HEAARN CC(C)COC(=O)Nc1nc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cs1 ZINC000012440530 568723512 /nfs/dbraw/zinc/72/35/12/568723512.db2.gz MYIQGKGFYDYBLA-UHFFFAOYSA-N 0 0 420.491 2.468 50 0 HEAARN Cc1cccc(NC(=O)Cn2nc(S(=O)(=O)c3cccc(F)c3)ccc2=O)c1C ZINC000096307786 568723664 /nfs/dbraw/zinc/72/36/64/568723664.db2.gz KSDXVPLKXMDPDP-UHFFFAOYSA-N 0 0 415.446 2.471 50 0 HEAARN CCc1nc2ccccc2n1CC(=O)NCc1ccccc1S(=O)(=O)N(C)C ZINC000021634549 568725137 /nfs/dbraw/zinc/72/51/37/568725137.db2.gz GWTTVWDVQLHVPV-UHFFFAOYSA-N 0 0 400.504 2.165 50 0 HEAARN COc1ccc(NC(=O)CN2CCN(Cc3ccccc3)S2(=O)=O)cc1Cl ZINC000021634272 568725173 /nfs/dbraw/zinc/72/51/73/568725173.db2.gz MWQZPXJHEPYMEP-UHFFFAOYSA-N 0 0 409.895 2.350 50 0 HEAARN CCOCCCNC(=O)CN1c2cc(-c3cn(C)c4ccccc34)nn2CCC1=O ZINC000021645523 568728108 /nfs/dbraw/zinc/72/81/08/568728108.db2.gz DCRUZFJQVUZGPX-UHFFFAOYSA-N 0 0 409.490 2.321 50 0 HEAARN CCOc1ccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1 ZINC000096320030 568728447 /nfs/dbraw/zinc/72/84/47/568728447.db2.gz RNVNANDNARDRIJ-UHFFFAOYSA-N 0 0 407.492 2.303 50 0 HEAARN CCn1c(=O)c(N2CCN(C(=O)Nc3cc(F)ccc3F)CC2)nc2cccnc21 ZINC000096321654 568729047 /nfs/dbraw/zinc/72/90/47/568729047.db2.gz GAWSVDCHUWSXGP-UHFFFAOYSA-N 0 0 414.416 2.444 50 0 HEAARN CN(CCCNS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1 ZINC000021650798 568729141 /nfs/dbraw/zinc/72/91/41/568729141.db2.gz JBUQTCFMTLSFJZ-UHFFFAOYSA-N 0 0 409.895 2.476 50 0 HEAARN Cn1c(=O)c(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)nc2cccnc21 ZINC000096321686 568729332 /nfs/dbraw/zinc/72/93/32/568729332.db2.gz AQYGUZOYSOMFPB-UHFFFAOYSA-N 0 0 416.844 2.475 50 0 HEAARN CCn1c(=O)c(N2CCN(C(=O)NCc3ccc(C)cc3)CC2)nc2cccnc21 ZINC000096321657 568729396 /nfs/dbraw/zinc/72/93/96/568729396.db2.gz OHLUNPFRDNZPCS-UHFFFAOYSA-N 0 0 406.490 2.152 50 0 HEAARN O=C(NC1CC1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 ZINC000096322599 568730459 /nfs/dbraw/zinc/73/04/59/568730459.db2.gz BKSQKZXYVCVYBE-UHFFFAOYSA-N 0 0 409.508 2.290 50 0 HEAARN O=C(CSCC(=O)N1CCOCC1)Nc1cc(F)c(F)cc1N1CCCCC1 ZINC000241277545 568731025 /nfs/dbraw/zinc/73/10/25/568731025.db2.gz LGZSYUOBSXCEHA-UHFFFAOYSA-N 0 0 413.490 2.486 50 0 HEAARN O=C(CN1C(=O)COc2ccc(Cl)cc21)NCC(=O)N1CCCc2ccccc21 ZINC000021654863 568731168 /nfs/dbraw/zinc/73/11/68/568731168.db2.gz KGYVXYUNJMTQAK-UHFFFAOYSA-N 0 0 413.861 2.161 50 0 HEAARN CC(C)(C)OC(=O)N1CCOC[C@H]1c1ncn(CC(=O)Nc2ccc(F)cc2)n1 ZINC000241775941 568731766 /nfs/dbraw/zinc/73/17/66/568731766.db2.gz RQMLNCDVWLSBPR-HNNXBMFYSA-N 0 0 405.430 2.364 50 0 HEAARN COc1cccc(CNC(=O)CSc2nccnc2N2CCSCC2)c1OC ZINC000021656947 568732734 /nfs/dbraw/zinc/73/27/34/568732734.db2.gz ZIGFCSSSZNBFFO-UHFFFAOYSA-N 0 0 420.560 2.456 50 0 HEAARN COCCNC(=O)[C@H]1CCCN1C(=O)c1cccc(NC(=O)c2ccccc2F)c1 ZINC000021661912 568736127 /nfs/dbraw/zinc/73/61/27/568736127.db2.gz LDAOHFSMLHFXBW-LJQANCHMSA-N 0 0 413.449 2.445 50 0 HEAARN CCOC(=O)c1nc(NC(=O)[C@@H]2CC(=O)N(C)C2)sc1-c1ccc(OC)cc1 ZINC000096343502 568737034 /nfs/dbraw/zinc/73/70/34/568737034.db2.gz VDFFYHMCYTVEPO-GFCCVEGCSA-N 0 0 403.460 2.412 50 0 HEAARN Cc1nnc(NC(=O)[C@@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc43)C2)s1 ZINC000096345653 568737616 /nfs/dbraw/zinc/73/76/16/568737616.db2.gz YZTQSJNVRMLBBP-MRVPVSSYSA-N 0 0 421.280 2.477 50 0 HEAARN O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)NCCCn1ccc2cccnc21 ZINC000096353304 568738533 /nfs/dbraw/zinc/73/85/33/568738533.db2.gz PANORGDHGNMESS-OAHLLOKOSA-N 0 0 409.515 2.325 50 0 HEAARN COc1ccc(C(=O)NCCn2c3ncccc3n(Cc3ccc(C)cc3)c2=O)cn1 ZINC000096386018 568742350 /nfs/dbraw/zinc/74/23/50/568742350.db2.gz QYQOMGMRMHVFTJ-UHFFFAOYSA-N 0 0 417.469 2.388 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCN(c3cc(C)cc(C)c3)C2=O)c1 ZINC000096396323 568744962 /nfs/dbraw/zinc/74/49/62/568744962.db2.gz LHYVDACOSNRQBJ-QGZVFWFLSA-N 0 0 404.488 2.404 50 0 HEAARN Cc1cc(C)c2c(n1)nc(C(=O)N1CCN(C(C)C)CC1)nc2N1CCSCC1 ZINC000096396812 568745423 /nfs/dbraw/zinc/74/54/23/568745423.db2.gz UUXJQEVGTOXBNO-UHFFFAOYSA-N 0 0 414.579 2.361 50 0 HEAARN Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O ZINC000003955689 568748428 /nfs/dbraw/zinc/74/84/28/568748428.db2.gz IVZKZONQVYTCKC-UHFFFAOYSA-N 0 0 402.501 2.366 50 0 investigational HEAARN Cc1cc2c(cc1S(=O)(=O)N(Cc1ccco1)C[C@H]1CCCO1)OCC(=O)N2 ZINC000021715170 568749497 /nfs/dbraw/zinc/74/94/97/568749497.db2.gz DTRQZRPWBMUMNH-OAHLLOKOSA-N 0 0 406.460 2.289 50 0 HEAARN COc1ccccc1OCCNC(=O)c1nc(-n2cnnc2)ccc1Br ZINC000021721282 568750599 /nfs/dbraw/zinc/75/05/99/568750599.db2.gz ZEIWTVRZIDVRDV-UHFFFAOYSA-N 0 0 418.251 2.242 50 0 HEAARN COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cccc4nsnc43)C2=O)cc1 ZINC000019077975 568751093 /nfs/dbraw/zinc/75/10/93/568751093.db2.gz VAIBQHXNLGMZEP-LJQANCHMSA-N 0 0 411.443 2.106 50 0 HEAARN Cc1ccc(C)c(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCC2)c1 ZINC000021869965 568756292 /nfs/dbraw/zinc/75/62/92/568756292.db2.gz KZOWKLRWGJFYES-OAQYLSRUSA-N 0 0 421.563 2.119 50 0 HEAARN CCc1cccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCC2)c1 ZINC000021869987 568756306 /nfs/dbraw/zinc/75/63/06/568756306.db2.gz KYVQQQGHUPULNJ-OAQYLSRUSA-N 0 0 421.563 2.065 50 0 HEAARN COC(=O)c1ncn2c1C(=O)N(c1ccc(F)cc1)[C@@](C)(C(=O)NC1CCCC1)C2 ZINC000021872744 568756462 /nfs/dbraw/zinc/75/64/62/568756462.db2.gz YFZDMMDTKUYUKM-OAQYLSRUSA-N 0 0 414.437 2.287 50 0 HEAARN COC(=O)c1ncn2c1C(=O)N(Cc1ccc(C)cc1)[C@@](C)(C(=O)NC1CCCC1)C2 ZINC000021872760 568756530 /nfs/dbraw/zinc/75/65/30/568756530.db2.gz KIFAKZIBGPCKQZ-HSZRJFAPSA-N 0 0 424.501 2.452 50 0 HEAARN CC[C@@H](C)NC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCCC1)N(C)C2=O ZINC000021875241 568756775 /nfs/dbraw/zinc/75/67/75/568756775.db2.gz XKKIJCZNWYAXTI-SZNDQCEHSA-N 0 0 403.527 2.095 50 0 HEAARN CCCCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCC1)N(CCC)C2=O ZINC000021877741 568756935 /nfs/dbraw/zinc/75/69/35/568756935.db2.gz YINFHYXWYQEIDW-OAQYLSRUSA-N 0 0 403.527 2.096 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)NCCC(=O)Nc2ccc(Cl)cc2C)cn1C ZINC000021882193 568757530 /nfs/dbraw/zinc/75/75/30/568757530.db2.gz LYULJBFAQKBBGX-UHFFFAOYSA-N 0 0 413.883 2.081 50 0 HEAARN CCOC(=O)c1cc(S(=O)(=O)NCCC(=O)Nc2c(C)cccc2C)cn1C ZINC000021882236 568757621 /nfs/dbraw/zinc/75/76/21/568757621.db2.gz SKNBMCHARYJEHT-UHFFFAOYSA-N 0 0 407.492 2.126 50 0 HEAARN CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)OC)S(C)(=O)=O)cc1 ZINC000000969760 568758712 /nfs/dbraw/zinc/75/87/12/568758712.db2.gz UAHQTMKGWOIQFF-UHFFFAOYSA-N 0 0 406.460 2.277 50 0 HEAARN COc1ccc(NC(=O)CN2CCCN(Cc3cccc(F)c3)S2(=O)=O)cc1 ZINC000021922033 568760789 /nfs/dbraw/zinc/76/07/89/568760789.db2.gz YKGJXLGHTXBJFU-UHFFFAOYSA-N 0 0 407.467 2.226 50 0 HEAARN CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC)cc1 ZINC000025258845 568761053 /nfs/dbraw/zinc/76/10/53/568761053.db2.gz PCAGRVLXXBUTBA-RDTXWAMCSA-N 0 0 403.504 2.378 50 0 HEAARN O=C(CCNC1=NS(=O)(=O)c2ccccc21)N(Cc1ccccc1F)C1CC1 ZINC000021934861 568761939 /nfs/dbraw/zinc/76/19/39/568761939.db2.gz XHNVYERSVGUMMR-UHFFFAOYSA-N 0 0 401.463 2.446 50 0 HEAARN O=C(CN1CCN([C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1)NC1CC1 ZINC000096908297 568764975 /nfs/dbraw/zinc/76/49/75/568764975.db2.gz RZDCKHQAJRFHCY-QFIPXVFZSA-N 0 0 410.493 2.402 50 0 HEAARN Cn1c2nc(SCc3ccccn3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000001075091 568767069 /nfs/dbraw/zinc/76/70/69/568767069.db2.gz XHXYJZPTTQTXHJ-UHFFFAOYSA-N 0 0 411.462 2.308 50 0 HEAARN O=C(c1cc(-c2cccs2)n[nH]1)N1CCCN([C@@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097078007 568767596 /nfs/dbraw/zinc/76/75/96/568767596.db2.gz MTLFTMCRNVGAOG-GOSISDBHSA-N 0 0 413.547 2.297 50 0 HEAARN COC(=O)C1CC[NH+]([C@@H](c2sc3ncnn3c2[O-])c2cccc(OC)c2)CC1 ZINC000022609811 568772006 /nfs/dbraw/zinc/77/20/06/568772006.db2.gz MXQBHSCXIBXDPH-OAHLLOKOSA-N 0 0 402.476 2.479 50 0 HEAARN Cc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000055408396 568774346 /nfs/dbraw/zinc/77/43/46/568774346.db2.gz SAQYBFXNRBLFFK-ROUUACIJSA-N 0 0 413.948 2.378 50 0 HEAARN CC(C)CCN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000055408708 568774479 /nfs/dbraw/zinc/77/44/79/568774479.db2.gz XZCIXOWDCALKMF-JKSUJKDBSA-N 0 0 415.353 2.309 50 0 HEAARN Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C ZINC000002488356 568775357 /nfs/dbraw/zinc/77/53/57/568775357.db2.gz LDCWEMHMVLEOJC-UHFFFAOYSA-N 0 0 411.849 2.109 50 0 biogenic HEAARN O=C(c1cccc(Oc2ccccn2)c1)N1CC(n2cc(CN3CCCC3=O)nn2)C1 ZINC000225632222 568777694 /nfs/dbraw/zinc/77/76/94/568777694.db2.gz WGZHUNZOQHGBJQ-UHFFFAOYSA-N 0 0 418.457 2.285 50 0 HEAARN COC(=O)COc1ccc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)c(C)c1 ZINC000055677778 568781755 /nfs/dbraw/zinc/78/17/55/568781755.db2.gz OCMVPAMSZTWHIL-UHFFFAOYSA-N 0 0 407.444 2.443 50 0 HEAARN O=C1CN(S(=O)(=O)c2cccc(NCc3ccccc3C(F)(F)F)c2)CCN1 ZINC000055854391 568784384 /nfs/dbraw/zinc/78/43/84/568784384.db2.gz RYLXFEUKBKBREZ-UHFFFAOYSA-N 0 0 413.421 2.438 50 0 HEAARN Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)ccc12 ZINC000002621102 568787590 /nfs/dbraw/zinc/78/75/90/568787590.db2.gz JVXBGIULNHKYQA-UHFFFAOYSA-N 0 0 423.377 2.237 50 0 HEAARN COc1ccc(OC)c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1 ZINC000002622768 568788131 /nfs/dbraw/zinc/78/81/31/568788131.db2.gz OFGFFHVDDCLVMF-UHFFFAOYSA-N 0 0 411.414 2.055 50 0 HEAARN COCCn1c(=O)c2ccccc2nc1SCC(=O)NC(=O)NC1CCCCC1 ZINC000002623013 568788224 /nfs/dbraw/zinc/78/82/24/568788224.db2.gz JJLCLDOELSJONO-UHFFFAOYSA-N 0 0 418.519 2.294 50 0 HEAARN O=C(CSc1nnc(Nc2ccccc2)s1)NCCN1C(=O)CSC1=O ZINC000002627670 568789807 /nfs/dbraw/zinc/78/98/07/568789807.db2.gz IPYYPNXNDRADBC-UHFFFAOYSA-N 0 0 409.518 2.185 50 0 HEAARN O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)CCC2 ZINC000002630618 568790772 /nfs/dbraw/zinc/79/07/72/568790772.db2.gz KTSHOBYYRQOKEF-UHFFFAOYSA-N 0 0 406.529 2.439 50 0 HEAARN CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c1C ZINC000002664585 568800118 /nfs/dbraw/zinc/80/01/18/568800118.db2.gz QCSYMGBENDAXPN-QFIPXVFZSA-N 0 0 409.442 2.384 50 0 HEAARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)c2c(=O)[nH]c(=O)[nH]c2N1 ZINC000002701432 568801770 /nfs/dbraw/zinc/80/17/70/568801770.db2.gz AUMMIYCJFNKJMU-QGZVFWFLSA-N 0 0 405.410 2.344 50 0 HEAARN C[C@@H]1CCC[C@]2(C1)OC[C@H](C(=O)N1CCN(C)CC1)N2C(=O)c1ccccc1F ZINC000230022493 568802090 /nfs/dbraw/zinc/80/20/90/568802090.db2.gz CDZOKULNQMRGKV-ZWDAVXSWSA-N 0 0 403.498 2.347 50 0 HEAARN Cc1c(Br)c(C(F)(F)F)nn1[C@H](C)C(=O)Nc1cnn(C)c1C(N)=O ZINC000002778677 568808171 /nfs/dbraw/zinc/80/81/71/568808171.db2.gz RKBDHMBONIJXOD-ZCFIWIBFSA-N 0 0 423.193 2.005 50 0 HEAARN Cn1ncc(I)c1C(=O)Nc1nnc(-c2ccncc2)s1 ZINC000002781679 568808774 /nfs/dbraw/zinc/80/87/74/568808774.db2.gz MHTWRYROYVQQSU-UHFFFAOYSA-N 0 0 412.216 2.191 50 0 HEAARN CC(C)CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 ZINC000056945146 568821220 /nfs/dbraw/zinc/82/12/20/568821220.db2.gz KRTQHLVIIBYGFN-HXUWFJFHSA-N 0 0 412.534 2.421 50 0 HEAARN O=C(NCc1ccco1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 ZINC000056945286 568821493 /nfs/dbraw/zinc/82/14/93/568821493.db2.gz LPCDTTWXQLZGTA-HXUWFJFHSA-N 0 0 422.485 2.169 50 0 HEAARN COc1ccc(S(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)c(C)c1 ZINC000056997700 568822741 /nfs/dbraw/zinc/82/27/41/568822741.db2.gz DBBVJEBKRWDFLL-UHFFFAOYSA-N 0 0 407.511 2.243 50 0 HEAARN O=C(c1cnn(-c2ccc(F)cc2)c1-n1cccc1)N1CCN(C(=O)C2CC2)CC1 ZINC000025591056 568823221 /nfs/dbraw/zinc/82/32/21/568823221.db2.gz VKUDZOMIIIVSEP-UHFFFAOYSA-N 0 0 407.449 2.497 50 0 HEAARN C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(c2ccc(O)cc2)CC1 ZINC000057273922 568825755 /nfs/dbraw/zinc/82/57/55/568825755.db2.gz ISWYVLVOSFVVPS-ZDUSSCGKSA-N 0 0 414.531 2.191 50 0 HEAARN O=C(CN1CCN(C(=O)c2ccc(OCc3cscn3)cc2)CC1)N1CCCC1 ZINC000057331733 568827119 /nfs/dbraw/zinc/82/71/19/568827119.db2.gz UKNBWNLGJSAIKV-UHFFFAOYSA-N 0 0 414.531 2.102 50 0 HEAARN CNS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H](C)c2cccs2)ccc1Cl ZINC000005878002 568827745 /nfs/dbraw/zinc/82/77/45/568827745.db2.gz NOWQQMFVHBXWHD-JTQLQIEISA-N 0 0 416.908 2.344 50 0 HEAARN CC(=O)N1CCN(C(=O)[C@@H](C)Oc2nn(-c3ccccc3)cc2Br)CC1 ZINC000227153153 568828189 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568948399 /nfs/dbraw/zinc/94/83/99/568948399.db2.gz MPNWZACENILQJQ-QMMMGPOBSA-N 0 0 410.265 2.429 50 0 HEAARN O=C(N[C@H]1C2CN3CC1(c1ccccc1)CN(C2)CC3)c1cccc2c1CCC2=O ZINC000670460685 568949317 /nfs/dbraw/zinc/94/93/17/568949317.db2.gz DULDTFCIOOFCBD-PIACDSSLSA-N 0 0 401.510 2.113 50 0 HEAARN CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1 ZINC000012768660 568950081 /nfs/dbraw/zinc/95/00/81/568950081.db2.gz UKBMWJPLALJOGO-UHFFFAOYSA-N 0 0 401.488 2.312 50 0 HEAARN O=C(Cc1ccccc1)N1CCC[C@H]1C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 ZINC000084525650 568950454 /nfs/dbraw/zinc/95/04/54/568950454.db2.gz MRERXEOZXHUYKA-GOTSBHOMSA-N 0 0 421.541 2.237 50 0 HEAARN O=C(NCc1ccccc1)NC1(C(=O)N[C@H]2CCCN(c3ncccn3)C2)CCCC1 ZINC000084539215 568950712 /nfs/dbraw/zinc/95/07/12/568950712.db2.gz SVMJGUREOKFNJX-IBGZPJMESA-N 0 0 422.533 2.374 50 0 HEAARN Cc1nn(C)c(C)c1C(=O)C(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1 ZINC000059338498 568951556 /nfs/dbraw/zinc/95/15/56/568951556.db2.gz XCEAGNMRIBIAHY-UHFFFAOYSA-N 0 0 404.492 2.033 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HEAARN CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=COCCO1 ZINC000012917816 569022607 /nfs/dbraw/zinc/02/26/07/569022607.db2.gz QZKMFOSFOJWELM-UHFFFAOYSA-N 0 0 410.492 2.475 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)NC[C@@H]2CCCO2)c1 ZINC000012923901 569023491 /nfs/dbraw/zinc/02/34/91/569023491.db2.gz HWTPEAUCHRLSOE-LBPRGKRZSA-N 0 0 419.341 2.388 50 0 HEAARN CCOc1cc2c(cc1NC(=O)CN1CCN(C(=O)c3ccco3)CC1)O[C@H](C)C2 ZINC000012925123 569023666 /nfs/dbraw/zinc/02/36/66/569023666.db2.gz BQUCCXDYTDOYLF-OAHLLOKOSA-N 0 0 413.474 2.398 50 0 HEAARN O=C(Cn1ncc2c3ccccc3[nH]c2c1=O)N1CCN(c2ccccc2F)CC1 ZINC000015943196 569024353 /nfs/dbraw/zinc/02/43/53/569024353.db2.gz ZFMGYTQIHPCNQW-UHFFFAOYSA-N 0 0 405.433 2.366 50 0 HEAARN O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 ZINC000012933769 569025659 /nfs/dbraw/zinc/02/56/59/569025659.db2.gz IOQJRQISHQONJM-RDJZCZTQSA-N 0 0 414.483 2.453 50 0 HEAARN CN(Cc1cnn(Cc2ccccc2)c1)CN1C(=O)N[C@H](Cc2ccccc2)C1=O ZINC000012936752 569027423 /nfs/dbraw/zinc/02/74/23/569027423.db2.gz YBEXBFQFNPPOMI-OAQYLSRUSA-N 0 0 403.486 2.484 50 0 HEAARN O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(c2cnccn2)CC1 ZINC000012947713 569029305 /nfs/dbraw/zinc/02/93/05/569029305.db2.gz FAWVIXGBMJBKGE-UHFFFAOYSA-N 0 0 417.716 2.403 50 0 HEAARN CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1F ZINC000012950842 569029570 /nfs/dbraw/zinc/02/95/70/569029570.db2.gz RVHOIHCJZLYLLO-SFHVURJKSA-N 0 0 403.479 2.248 50 0 HEAARN CCc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 ZINC000016179613 569029696 /nfs/dbraw/zinc/02/96/96/569029696.db2.gz LILXHNKDMXZFPX-UHFFFAOYSA-N 0 0 412.515 2.042 50 0 HEAARN COc1ccc(S(N)(=O)=O)cc1C(=O)NCc1ccc(-c2csc(C)n2)o1 ZINC000016298223 569031050 /nfs/dbraw/zinc/03/10/50/569031050.db2.gz VAZBQPJWWXWRRN-UHFFFAOYSA-N 0 0 407.473 2.298 50 0 HEAARN O=C(NC1CCN(C(=O)NCc2cccnc2N2CCOCC2)CC1)c1ccccc1 ZINC000026386344 569031665 /nfs/dbraw/zinc/03/16/65/569031665.db2.gz UBHFTHABSKPSCK-UHFFFAOYSA-N 0 0 423.517 2.022 50 0 HEAARN O=C(CNC(=O)c1ccccc1)Nc1ccccc1Cc1nc(-c2cnccn2)no1 ZINC000575608637 569032161 /nfs/dbraw/zinc/03/21/61/569032161.db2.gz WOFVWGVKRVVRGK-UHFFFAOYSA-N 0 0 414.425 2.486 50 0 HEAARN O=C(NCCC1=CCCCC1)C(=O)NC[C@@](O)(c1ccccc1)C1CCOCC1 ZINC000575611903 569032495 /nfs/dbraw/zinc/03/24/95/569032495.db2.gz IBKNBHDDEDRWFR-HSZRJFAPSA-N 0 0 400.519 2.424 50 0 HEAARN O=C1CCc2cc(S(=O)(=O)N3CCC[C@H](Oc4ccncc4)C3)cc3c2N1CC3 ZINC000575611987 569032527 /nfs/dbraw/zinc/03/25/27/569032527.db2.gz HWRBINIOYALCEP-SFHVURJKSA-N 0 0 413.499 2.149 50 0 HEAARN CCN(CC(=O)NCc1ccc(F)cc1)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O ZINC000035354772 569033451 /nfs/dbraw/zinc/03/34/51/569033451.db2.gz HFWAFLTWZWTPGI-YCRPNKLZSA-N 0 0 404.486 2.222 50 0 HEAARN COc1cccc(C(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)c1 ZINC000035376403 569034130 /nfs/dbraw/zinc/03/41/30/569034130.db2.gz PBESCRVGCUNFSP-UHFFFAOYSA-N 0 0 421.497 2.171 50 0 HEAARN O=C(c1ccccc1)N1CCC(N2CCN(Cc3cccc(F)c3)C(=O)C2=O)CC1 ZINC000035376579 569034369 /nfs/dbraw/zinc/03/43/69/569034369.db2.gz NAAPVMAFOVVEEW-UHFFFAOYSA-N 0 0 409.461 2.301 50 0 HEAARN COc1ccc(NC(=O)CN2C(=O)COc3ccc(C(=O)N(C)C)cc32)cc1Cl ZINC000035376964 569034384 /nfs/dbraw/zinc/03/43/84/569034384.db2.gz UFAGEYLWEXUWBG-UHFFFAOYSA-N 0 0 417.849 2.415 50 0 HEAARN Cn1c(=O)n(C2CCN(C(=O)c3cc(-c4ccco4)n[nH]3)CC2)nc1C(F)(F)F ZINC000575614832 569036030 /nfs/dbraw/zinc/03/60/30/569036030.db2.gz JYZBWJWGLHPKSW-UHFFFAOYSA-N 0 0 410.356 2.061 50 0 HEAARN CCCn1c(=O)cc(C(=O)Nc2cccc(F)c2)c2c(=O)n(CCC)c(=O)n(C)c21 ZINC000035422417 569036283 /nfs/dbraw/zinc/03/62/83/569036283.db2.gz IQDKOSDPZZTAFW-UHFFFAOYSA-N 0 0 414.437 2.073 50 0 HEAARN COc1ccccc1OCCNC(=O)Cn1cnc2c3cc(C)ccc3[nH]c2c1=O ZINC000035423785 569036445 /nfs/dbraw/zinc/03/64/45/569036445.db2.gz SLEVYHNHFZTDAR-UHFFFAOYSA-N 0 0 406.442 2.390 50 0 HEAARN O=C(Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O)NC[C@H]1CCCO1 ZINC000035425176 569036447 /nfs/dbraw/zinc/03/64/47/569036447.db2.gz RBDCEFDWLNLBEC-MRXNPFEDSA-N 0 0 419.441 2.132 50 0 HEAARN COc1cc(C(=O)N2CCC(n3cnc4ncccc4c3=O)CC2)cc(OC)c1OC ZINC000575615828 569036450 /nfs/dbraw/zinc/03/64/50/569036450.db2.gz GNFHAPQGOWHXGO-UHFFFAOYSA-N 0 0 424.457 2.295 50 0 HEAARN COc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)NC2=O)cc1 ZINC000035432392 569036999 /nfs/dbraw/zinc/03/69/99/569036999.db2.gz WPEMJKMNBPFJBJ-UHFFFAOYSA-N 0 0 413.499 2.104 50 0 HEAARN Cc1nc(-c2ccc(S(=O)(=O)NC3CCN(c4cnsn4)CC3)cc2)co1 ZINC000575617082 569037144 /nfs/dbraw/zinc/03/71/44/569037144.db2.gz XRGKPBHFKSCCIE-UHFFFAOYSA-N 0 0 405.505 2.449 50 0 HEAARN O=C(CN1CCCN(Cc2cccc(F)c2)S1(=O)=O)Nc1ccc(F)c(F)c1 ZINC000035447268 569037392 /nfs/dbraw/zinc/03/73/92/569037392.db2.gz GFEVXLUYINOGJZ-UHFFFAOYSA-N 0 0 413.421 2.495 50 0 HEAARN Cc1nc2c(c(=O)n1CC(=O)NCc1ccccc1)CCN(Cc1ccccc1)C2 ZINC000035456139 569037939 /nfs/dbraw/zinc/03/79/39/569037939.db2.gz UBJCLRYNVANCMI-UHFFFAOYSA-N 0 0 402.498 2.426 50 0 HEAARN C[C@@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C1 ZINC000006309051 569038680 /nfs/dbraw/zinc/03/86/80/569038680.db2.gz DRJHJVABQZYSHW-IAGOWNOFSA-N 0 0 409.534 2.154 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN=C2N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000035483339 569039611 /nfs/dbraw/zinc/03/96/11/569039611.db2.gz CLBUVGGINGTOJZ-UHFFFAOYSA-N 0 0 418.494 2.017 50 0 HEAARN C[C@@H]1CN(c2ccc(NC(=O)N3C[C@H](O)[C@@H]([NH+]4CCCC4)C3)cc2F)C[C@H](C)O1 ZINC000229363897 569040473 /nfs/dbraw/zinc/04/04/73/569040473.db2.gz QKVXCZMZKRMMMU-VZJWBNGJSA-N 0 0 406.502 2.112 50 0 HEAARN CC[C@@]1(C)NC(=O)N(NC(=O)CN2Cc3ccccc3[C@@H](c3ccccc3)C2)C1=O ZINC000229694226 569040586 /nfs/dbraw/zinc/04/05/86/569040586.db2.gz XMIAUYVDHOVIRH-AUSIDOKSSA-N 0 0 406.486 2.386 50 0 HEAARN Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1 ZINC000035505677 569040866 /nfs/dbraw/zinc/04/08/66/569040866.db2.gz VVLUAISEXLBZFH-UHFFFAOYSA-N 0 0 400.863 2.252 50 0 HEAARN COc1cccc2cc(C(=O)N3CCCSC[C@@H]3CN3CCOCC3)c(=O)oc21 ZINC000090609153 569042458 /nfs/dbraw/zinc/04/24/58/569042458.db2.gz UOWGTQQLNDKPGU-INIZCTEOSA-N 0 0 418.515 2.082 50 0 HEAARN O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2nccnc21)NCCC1=CCCCC1 ZINC000090610113 569042563 /nfs/dbraw/zinc/04/25/63/569042563.db2.gz GTVOTLCFHPKJDC-UHFFFAOYSA-N 0 0 419.485 2.008 50 0 HEAARN CC(C)C(=O)Nc1ccc(S(=O)(=O)NC[C@@]2(O)CCc3ccccc3C2)cc1 ZINC000090611567 569042742 /nfs/dbraw/zinc/04/27/42/569042742.db2.gz BVHPKEGUMOZUAG-OAQYLSRUSA-N 0 0 402.516 2.479 50 0 HEAARN CC(C)C(=O)Nc1ccc(S(=O)(=O)NC[C@]2(O)CCc3ccccc3C2)cc1 ZINC000090611566 569042759 /nfs/dbraw/zinc/04/27/59/569042759.db2.gz BVHPKEGUMOZUAG-NRFANRHFSA-N 0 0 402.516 2.479 50 0 HEAARN CC1=C(c2ccc(F)cc2)S(=O)(=O)N(CC(=O)NCCc2ccccc2)C1=O ZINC000035534688 569043479 /nfs/dbraw/zinc/04/34/79/569043479.db2.gz BWMSYEIKOOIUEZ-UHFFFAOYSA-N 0 0 402.447 2.088 50 0 HEAARN CCCCn1c2nnc(CCC(=O)NC[C@H]3CCCO3)n2c2ccsc2c1=O ZINC000035528741 569044060 /nfs/dbraw/zinc/04/40/60/569044060.db2.gz FIXBVCDNCKAQGC-CYBMUJFWSA-N 0 0 403.508 2.134 50 0 HEAARN COc1cccc(CNC(=O)c2cc3cc(S(=O)(=O)N(C)C)ccc3n2C)c1 ZINC000035561154 569044947 /nfs/dbraw/zinc/04/49/47/569044947.db2.gz ORGNFRLVRDDALM-UHFFFAOYSA-N 0 0 401.488 2.367 50 0 HEAARN COC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccccn3)o2)cc1 ZINC000035597455 569045742 /nfs/dbraw/zinc/04/57/42/569045742.db2.gz VNHSMWVRWZDONS-UHFFFAOYSA-N 0 0 415.427 2.192 50 0 HEAARN C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O ZINC000006392830 569046479 /nfs/dbraw/zinc/04/64/79/569046479.db2.gz BGXXSNQRFFTHAF-HSZRJFAPSA-N 0 0 421.453 2.352 50 0 HEAARN CC1=NN(C(=O)c2nn(C)c(C(F)(F)F)c2Br)[C@](O)(C(F)F)C1 ZINC000006394678 569046556 /nfs/dbraw/zinc/04/65/56/569046556.db2.gz ASCAPAFLEUTLPN-SNVBAGLBSA-N 0 0 405.121 2.377 50 0 HEAARN O=S(=O)(NCc1ccc(N2CCOCC2)nc1)c1ccc(Br)s1 ZINC000012984970 569047732 /nfs/dbraw/zinc/04/77/32/569047732.db2.gz OOIYYHAHCZIBGB-UHFFFAOYSA-N 0 0 418.338 2.221 50 0 HEAARN O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1 ZINC000035883482 569047947 /nfs/dbraw/zinc/04/79/47/569047947.db2.gz BQPDFKRISBYVCV-RBUKOAKNSA-N 0 0 407.470 2.102 50 0 HEAARN CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(C)nc2c1cnn2C(C)C ZINC000013003950 569049360 /nfs/dbraw/zinc/04/93/60/569049360.db2.gz HBNQZEIGOBEBHU-UHFFFAOYSA-N 0 0 415.519 2.300 50 0 HEAARN COc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000013010071 569049963 /nfs/dbraw/zinc/04/99/63/569049963.db2.gz ZTXVETUNUWUYOC-UHFFFAOYSA-N 0 0 406.479 2.300 50 0 HEAARN NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccc(F)cc2)c1 ZINC000006431909 569050413 /nfs/dbraw/zinc/05/04/13/569050413.db2.gz YJTMXQDFERDQTN-UHFFFAOYSA-N 0 0 412.464 2.137 50 0 HEAARN COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CC[C@@H](n2cc(C3CC3)nn2)C1 ZINC000245053465 569051313 /nfs/dbraw/zinc/05/13/13/569051313.db2.gz OVSKNMUQLJKNCQ-QGZVFWFLSA-N 0 0 405.458 2.402 50 0 HEAARN CC(C)c1nnc2ccc(SCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)nn21 ZINC000524729528 569051670 /nfs/dbraw/zinc/05/16/70/569051670.db2.gz XOHOEBIJYHKRCI-CABCVRRESA-N 0 0 424.530 2.147 50 0 HEAARN COC(=O)C1=CNC(=O)C([C@@H](CC(N)=O)c2cccc(OCc3ccccn3)c2)C1=O ZINC000253623786 569051759 /nfs/dbraw/zinc/05/17/59/569051759.db2.gz LPBGYQNCISXOGJ-INIZCTEOSA-N 0 0 423.425 2.261 50 0 HEAARN NC(=O)CCN(C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc(F)cc1 ZINC000016471178 569053166 /nfs/dbraw/zinc/05/31/66/569053166.db2.gz OTHHKYWFRVEWBP-UHFFFAOYSA-N 0 0 400.378 2.344 50 0 HEAARN COc1cccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)c1 ZINC000245226461 569055232 /nfs/dbraw/zinc/05/52/32/569055232.db2.gz YGCDOUMFPHRBGL-LVBDUCALSA-N 0 0 421.428 2.266 50 0 HEAARN COc1ccc([C@@H]2OC[C@@H]3O[C@H](OC)[C@H](OCc4ccccc4)[C@@H](O)[C@@H]3O2)cc1 ZINC000245238200 569055262 /nfs/dbraw/zinc/05/52/62/569055262.db2.gz GCNYNGRGHGOIDD-IBJQYKMBSA-N 0 0 402.443 2.427 50 0 biogenic HEAARN O=C(COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)NC(=O)NC1CCCC1 ZINC000006475946 569058475 /nfs/dbraw/zinc/05/84/75/569058475.db2.gz WMLKILLUGNCCGL-UHFFFAOYSA-N 0 0 423.469 2.395 50 0 HEAARN O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)NCc1ccc(F)cc1 ZINC000006480414 569059227 /nfs/dbraw/zinc/05/92/27/569059227.db2.gz FEVVQPGEIOOVGH-UHFFFAOYSA-N 0 0 412.812 2.086 50 0 HEAARN COCCCN(C(=O)Cc1ccc(F)c(Br)c1)[C@H]1CCS(=O)(=O)C1 ZINC000089410242 569059550 /nfs/dbraw/zinc/05/95/50/569059550.db2.gz WMGTWKPIZZYHFL-ZDUSSCGKSA-N 0 0 422.316 2.183 50 0 HEAARN CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000016635192 569061176 /nfs/dbraw/zinc/06/11/76/569061176.db2.gz SGGHSEHEXAQVMF-UHFFFAOYSA-N 0 0 408.476 2.410 50 0 HEAARN CS(=O)(=O)c1ccc2c(c1)N(C(=O)CCc1nc(-c3ccco3)no1)CCO2 ZINC000089490145 569061188 /nfs/dbraw/zinc/06/11/88/569061188.db2.gz TVBDVBVNXVHMIV-UHFFFAOYSA-N 0 0 403.416 2.091 50 0 HEAARN COCCCN(C(=O)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000006509504 569061927 /nfs/dbraw/zinc/06/19/27/569061927.db2.gz UTTXKISWQHICSH-UHFFFAOYSA-N 0 0 414.506 2.117 50 0 HEAARN Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NC[C@@H](C)[S@@](C)=O ZINC000089520891 569063510 /nfs/dbraw/zinc/06/35/10/569063510.db2.gz JMNVJEZYSXQCII-BLBHWQHRSA-N 0 0 402.442 2.329 50 0 HEAARN CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2ccccc2)cc1 ZINC000006543268 569064742 /nfs/dbraw/zinc/06/47/42/569064742.db2.gz JMDUCBCUHDQSGR-UHFFFAOYSA-N 0 0 418.515 2.135 50 0 HEAARN COc1cc(N[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(OC)cc1Cl ZINC000006557930 569065629 /nfs/dbraw/zinc/06/56/29/569065629.db2.gz XUZBYTBLHSFZFN-SNVBAGLBSA-N 0 0 413.883 2.444 50 0 HEAARN CC(C)CN(C(=O)CSc1n[nH]c(-c2cccs2)n1)[C@@H]1CCS(=O)(=O)C1 ZINC000006561502 569066129 /nfs/dbraw/zinc/06/61/29/569066129.db2.gz YZRGWHCWAHGSBC-GFCCVEGCSA-N 0 0 414.578 2.297 50 0 HEAARN COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1ccccc1OC(F)F ZINC000006578733 569066973 /nfs/dbraw/zinc/06/69/73/569066973.db2.gz JCFDYWVTTKAKTE-UHFFFAOYSA-N 0 0 408.357 2.208 50 0 HEAARN C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)c1cccs1 ZINC000006589489 569068109 /nfs/dbraw/zinc/06/81/09/569068109.db2.gz DVNHAKHOHZUUOL-WLRWDXFRSA-N 0 0 401.444 2.121 50 0 HEAARN CCn1c(=O)c(N2CCC(NC(=O)NCc3ccccc3)CC2)nc2cccnc21 ZINC000064579136 569068250 /nfs/dbraw/zinc/06/82/50/569068250.db2.gz YNBAIQXJZGJXPZ-UHFFFAOYSA-N 0 0 406.490 2.280 50 0 HEAARN CNC(=O)NC1CCN(c2nc3cccnc3n(Cc3ccc(C)cc3)c2=O)CC1 ZINC000064579300 569068478 /nfs/dbraw/zinc/06/84/78/569068478.db2.gz MYUQHWSUPOIFEG-UHFFFAOYSA-N 0 0 406.490 2.046 50 0 HEAARN COC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(C(F)(F)F)c1)c(=O)n2C ZINC000064604635 569070852 /nfs/dbraw/zinc/07/08/52/569070852.db2.gz MUPOHGAVRXYFKG-UHFFFAOYSA-N 0 0 407.348 2.257 50 0 HEAARN O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N[C@@H]1CCCC[C@@H]1O ZINC000004714193 569071397 /nfs/dbraw/zinc/07/13/97/569071397.db2.gz KUAGINNZYHBCCE-MOPGFXCFSA-N 0 0 406.479 2.441 50 0 HEAARN O=C(CCN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)N[C@@H]1CSC[C@H]1O ZINC000054360991 569072277 /nfs/dbraw/zinc/07/22/77/569072277.db2.gz SPFOHNZDMGQMDX-HBMOZRESSA-N 0 0 412.920 2.359 50 0 HEAARN O=C(c1cc2n(n1)C[C@H](O)CNC2=O)N(Cc1ccc(F)cc1)C1CCCCC1 ZINC000426413006 569072868 /nfs/dbraw/zinc/07/28/68/569072868.db2.gz ROXKKMYLNJAYMQ-QGZVFWFLSA-N 0 0 400.454 2.102 50 0 HEAARN CCCCn1c(N)c(N(CC(C)C)C(=O)COc2ccc(F)cc2)c(=O)[nH]c1=O ZINC000006628264 569076066 /nfs/dbraw/zinc/07/60/66/569076066.db2.gz PAQDRPRYHZQICF-UHFFFAOYSA-N 0 0 406.458 2.126 50 0 HEAARN CCOc1cc(C(=O)CCC(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1O ZINC000006653419 569082612 /nfs/dbraw/zinc/08/26/12/569082612.db2.gz QQXAJMXECNSJTN-UHFFFAOYSA-N 0 0 400.431 2.331 50 0 HEAARN COc1ccccc1/C=C1\SC(=O)N(CC(=O)NCCCn2ccnc2)C1=O ZINC000006660470 569083209 /nfs/dbraw/zinc/08/32/09/569083209.db2.gz CHBNQJOODLFUPK-WJDWOHSUSA-N 0 0 400.460 2.135 50 0 HEAARN COCCNC(=O)[C@H]1CN(C(=O)c2cccs2)C[C@H]1c1ccc(OC)cc1OC ZINC000036059748 569085034 /nfs/dbraw/zinc/08/50/34/569085034.db2.gz LWTSJLGVGQNODK-IRXDYDNUSA-N 0 0 418.515 2.384 50 0 HEAARN COCCCNC(=O)[C@H]1CN(C(=O)c2ccco2)C[C@H]1c1ccc(OC)cc1OC ZINC000036060069 569085193 /nfs/dbraw/zinc/08/51/93/569085193.db2.gz XPVNVWARGQFAHT-ROUUACIJSA-N 0 0 416.474 2.305 50 0 HEAARN COCCCNC(=O)[C@@H]1CN(C(=O)c2ccco2)C[C@H]1c1ccc(OC)cc1OC ZINC000036060068 569085251 /nfs/dbraw/zinc/08/52/51/569085251.db2.gz XPVNVWARGQFAHT-ZWKOTPCHSA-N 0 0 416.474 2.305 50 0 HEAARN CCN(CC)C(=O)c1nn(-c2ccc(F)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O ZINC000036085487 569087711 /nfs/dbraw/zinc/08/77/11/569087711.db2.gz FTXVZHIJJFGYAH-UHFFFAOYSA-N 0 0 414.412 2.203 50 0 HEAARN CCn1c(=O)c(C(=O)NCc2ccc(F)cc2)nn(-c2ccc(Cl)cc2)c1=O ZINC000036085711 569087762 /nfs/dbraw/zinc/08/77/62/569087762.db2.gz YOKUNWZDUHWUHT-UHFFFAOYSA-N 0 0 402.813 2.137 50 0 HEAARN Cc1cccc(-n2nc(C(=O)N3CCCC3)c(=O)n(Cc3cccc(F)c3)c2=O)c1 ZINC000036087040 569088300 /nfs/dbraw/zinc/08/83/00/569088300.db2.gz LMAKTFAIBIDELX-UHFFFAOYSA-N 0 0 408.433 2.126 50 0 HEAARN CC[C@@H](C)NC(=O)c1nn(-c2cccc(F)c2)c(=O)n(Cc2ccc(C)cc2)c1=O ZINC000036088404 569089016 /nfs/dbraw/zinc/08/90/16/569089016.db2.gz CTQKDMNQJRPBOF-OAHLLOKOSA-N 0 0 410.449 2.418 50 0 HEAARN CC1CCC(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000036093673 569089512 /nfs/dbraw/zinc/08/95/12/569089512.db2.gz OXBWGJKPJMTDRZ-VMBOVVBDSA-N 0 0 408.520 2.306 50 0 HEAARN COc1ccc(NC(=O)Cn2cnc3cc(C(=O)NC(C)C)ccc3c2=O)c(OC)c1 ZINC000064755119 569089560 /nfs/dbraw/zinc/08/95/60/569089560.db2.gz YPKAKXUXCWZBCG-UHFFFAOYSA-N 0 0 424.457 2.191 50 0 HEAARN NC(=O)c1cnc(-c2ccccc2)n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O ZINC000064759367 569090681 /nfs/dbraw/zinc/09/06/81/569090681.db2.gz KMDBDXPCIITMFB-UHFFFAOYSA-N 0 0 400.797 2.440 50 0 HEAARN COc1cc(C)c(C)cc1S(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@H]2C1 ZINC000036108741 569093066 /nfs/dbraw/zinc/09/30/66/569093066.db2.gz JCXUAHHKRJCTQK-GOSISDBHSA-N 0 0 400.500 2.442 50 0 HEAARN COc1ccc(CNC(=O)CNc2cc(C)nc3nc(-c4cccnc4)nn32)cc1 ZINC000064791114 569094867 /nfs/dbraw/zinc/09/48/67/569094867.db2.gz IUUPDNKGRCNVHQ-UHFFFAOYSA-N 0 0 403.446 2.232 50 0 HEAARN CCNC(=S)N1CCC([C@H](NC(=O)c2ccc(F)cc2)C(=O)N(CC)CC)CC1 ZINC000036148195 569098774 /nfs/dbraw/zinc/09/87/74/569098774.db2.gz ZINKFHPXLJQLLQ-SFHVURJKSA-N 0 0 422.570 2.399 50 0 HEAARN COC(=O)Cn1c2ccc(S(=O)(=O)N(Cc3ccccc3)C(C)C)cc2oc1=O ZINC000064818730 569101516 /nfs/dbraw/zinc/10/15/16/569101516.db2.gz WGIWDNNCNYDTAB-UHFFFAOYSA-N 0 0 418.471 2.367 50 0 HEAARN CCOC[C@H](O)CN(CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156789 569101769 /nfs/dbraw/zinc/10/17/69/569101769.db2.gz YWESHBWWNLMNHM-CQSZACIVSA-N 0 0 409.552 2.099 50 0 HEAARN CCOC[C@@H](O)CN(CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156791 569101790 /nfs/dbraw/zinc/10/17/90/569101790.db2.gz YWESHBWWNLMNHM-AWEZNQCLSA-N 0 0 409.552 2.099 50 0 HEAARN CCOc1ccccc1CNC(=O)c1cc(=O)nc2sc(N3CCCCC3)nn21 ZINC000064836276 569104668 /nfs/dbraw/zinc/10/46/68/569104668.db2.gz JTIRMAKBSPKFLS-UHFFFAOYSA-N 0 0 413.503 2.470 50 0 HEAARN CC1CCN(c2nn3c(nc(=O)cc3C(=O)NCc3cccc(F)c3)s2)CC1 ZINC000064836436 569104682 /nfs/dbraw/zinc/10/46/82/569104682.db2.gz HXMORFMXHBOZRI-UHFFFAOYSA-N 0 0 401.467 2.456 50 0 HEAARN C[C@@H]1CCCN(c2nn3c(nc(=O)cc3C(=O)NCc3ccc(F)cc3)s2)C1 ZINC000064836776 569104897 /nfs/dbraw/zinc/10/48/97/569104897.db2.gz YDAXFMULFXFIKR-GFCCVEGCSA-N 0 0 401.467 2.456 50 0 HEAARN COc1ccccc1CNC(=O)c1cc(=O)nc2sc(N3CCC[C@@H](C)C3)nn21 ZINC000064836766 569104962 /nfs/dbraw/zinc/10/49/62/569104962.db2.gz BKRWSIQHKQARQG-CYBMUJFWSA-N 0 0 413.503 2.326 50 0 HEAARN COc1ccc(CNC(=O)Cn2c3ccccc3c3cnn(C)c(=O)c32)c(OC)c1 ZINC000064839347 569105281 /nfs/dbraw/zinc/10/52/81/569105281.db2.gz XKSJFWRWLKDNAN-UHFFFAOYSA-N 0 0 406.442 2.222 50 0 HEAARN COc1ccc(-n2nnnc2C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000006743098 569107880 /nfs/dbraw/zinc/10/78/80/569107880.db2.gz OOIMKTRQOPAXAV-UHFFFAOYSA-N 0 0 413.503 2.380 50 0 HEAARN CCC(=O)N1CCC([C@H](NC(=O)c2ccc(OC)cc2)C(=O)N2CCCC2)CC1 ZINC000036210594 569111112 /nfs/dbraw/zinc/11/11/12/569111112.db2.gz VFUAHBWDWHTRCO-FQEVSTJZSA-N 0 0 401.507 2.065 50 0 HEAARN CCC(=O)N1CCC([C@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)N(CC)CC)CC1 ZINC000036211347 569111796 /nfs/dbraw/zinc/11/17/96/569111796.db2.gz SJHNJWGBAWELJL-FQEVSTJZSA-N 0 0 417.506 2.031 50 0 HEAARN CCNC(=S)N1CCC([C@@H](NC(=O)c2ccc(C)cc2)C(=O)N2CCCC2)CC1 ZINC000036214650 569112761 /nfs/dbraw/zinc/11/27/61/569112761.db2.gz RZNNUZNBRZMYQW-LJQANCHMSA-N 0 0 416.591 2.322 50 0 HEAARN Cc1cc(OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c2c(C)cc(=O)oc2c1 ZINC000006759025 569113041 /nfs/dbraw/zinc/11/30/41/569113041.db2.gz JVZPLBVABRSOAE-MRXNPFEDSA-N 0 0 421.515 2.460 50 0 HEAARN Cn1c(=O)c2sc3c(c2n(CC(=O)NC2CCCCC2)c1=O)COC(C)(C)C3 ZINC000006759910 569113337 /nfs/dbraw/zinc/11/33/37/569113337.db2.gz XYNHORAAYXNLDK-UHFFFAOYSA-N 0 0 405.520 2.062 50 0 HEAARN CCc1nnc2c(=O)n(CC(=O)Nc3cc(OC)cc(OC)c3)c3ccccc3n12 ZINC000064871552 569113466 /nfs/dbraw/zinc/11/34/66/569113466.db2.gz CGCKLPBJHOSARV-UHFFFAOYSA-N 0 0 407.430 2.263 50 0 HEAARN O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1F ZINC000036227561 569114218 /nfs/dbraw/zinc/11/42/18/569114218.db2.gz ILHUOPQLXCIMCC-UHFFFAOYSA-N 0 0 413.421 2.049 50 0 HEAARN COCCN(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1)C(C)=O ZINC000006766082 569114582 /nfs/dbraw/zinc/11/45/82/569114582.db2.gz AMXVACBKGNMFRB-UHFFFAOYSA-N 0 0 423.487 2.466 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)NC1CCCCCCC1 ZINC000064889301 569115691 /nfs/dbraw/zinc/11/56/91/569115691.db2.gz IRJFDJCEYXVYCA-UHFFFAOYSA-N 0 0 407.540 2.301 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)Nc1cccc(Cl)c1 ZINC000064889295 569115695 /nfs/dbraw/zinc/11/56/95/569115695.db2.gz YOEGZTCLFKORKF-UHFFFAOYSA-N 0 0 407.883 2.364 50 0 HEAARN Cc1cccc(NC(=O)CCn2nc(C(=O)N3CCc4ccccc43)ccc2=O)n1 ZINC000064891612 569117495 /nfs/dbraw/zinc/11/74/95/569117495.db2.gz HQYOSVNIIKSJCN-UHFFFAOYSA-N 0 0 403.442 2.178 50 0 HEAARN Cc1nc2c(c(C)c1CCC(=O)Nc1cc(F)ccc1F)c(=O)n(C)c(=O)n2C ZINC000006772897 569117958 /nfs/dbraw/zinc/11/79/58/569117958.db2.gz PYDJHSOVINUBSW-UHFFFAOYSA-N 0 0 402.401 2.099 50 0 HEAARN O=C(NCCc1ccccn1)[C@H](C1CCCC1)N1CCN(C(=O)c2ccco2)CC1 ZINC000036251334 569119859 /nfs/dbraw/zinc/11/98/59/569119859.db2.gz BCNMQLSXJQONBO-NRFANRHFSA-N 0 0 410.518 2.350 50 0 HEAARN COCCN(C[C@@H]1CN(C[C@@H](O)Cc2ccccc2)CCO1)C(=O)c1ccccc1 ZINC000169679001 569126601 /nfs/dbraw/zinc/12/66/01/569126601.db2.gz ZFPHUTIURXRJMP-GOTSBHOMSA-N 0 0 412.530 2.080 50 0 HEAARN CC(C)COC[C@H](O)CN1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000169679720 569126941 /nfs/dbraw/zinc/12/69/41/569126941.db2.gz IDPLMIGKWMASKW-FGZHOGPDSA-N 0 0 422.541 2.412 50 0 HEAARN CC(C)CN(C[C@H]1CN(C[C@@H](O)COC(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000169680498 569127193 /nfs/dbraw/zinc/12/71/93/569127193.db2.gz KAOOBNLSSGLNNX-NHCUHLMSSA-N 0 0 410.530 2.411 50 0 HEAARN COc1cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc(OC)c1OC ZINC000064946762 569128518 /nfs/dbraw/zinc/12/85/18/569128518.db2.gz GHVWWTCJJCTTFU-UHFFFAOYSA-N 0 0 410.473 2.427 50 0 HEAARN COCCn1c(CCC(=O)NCCc2ccc(OC)c(OC)c2)nc2cccnc21 ZINC000006803514 569129972 /nfs/dbraw/zinc/12/99/72/569129972.db2.gz ILDLOVILOKTFAU-UHFFFAOYSA-N 0 0 412.490 2.386 50 0 HEAARN Cc1c2cnn(CC(=O)NC[C@H]3CCCO3)c(=O)c2c(C)n1Cc1ccc(C)cc1 ZINC000006807907 569132184 /nfs/dbraw/zinc/13/21/84/569132184.db2.gz CYXVJAVDIFNFAJ-LJQANCHMSA-N 0 0 408.502 2.467 50 0 HEAARN CC[C@H]1CCCCN1C(=O)Cn1c2ccc(S(=O)(=O)N3CCCC3)cc2oc1=O ZINC000006808827 569132855 /nfs/dbraw/zinc/13/28/55/569132855.db2.gz YQXUHGCMJKFGKB-HNNXBMFYSA-N 0 0 421.519 2.170 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc4cccnc4s3)CC2)c1 ZINC000064955351 569132987 /nfs/dbraw/zinc/13/29/87/569132987.db2.gz HNGBQXWYRPKLQQ-UHFFFAOYSA-N 0 0 420.516 2.219 50 0 HEAARN Cc1cccc(NC(=O)Cn2c3ccc(S(=O)(=O)N4CCCC4)cc3oc2=O)c1 ZINC000006808845 569132996 /nfs/dbraw/zinc/13/29/96/569132996.db2.gz CFUDHZADROEZGT-UHFFFAOYSA-N 0 0 415.471 2.326 50 0 HEAARN Cc1ccc(NC(=O)Cn2c3ccc(S(=O)(=O)N4CCCC4)cc3oc2=O)cc1 ZINC000006808842 569133001 /nfs/dbraw/zinc/13/30/01/569133001.db2.gz SDURMRFUIKUYFV-UHFFFAOYSA-N 0 0 415.471 2.326 50 0 HEAARN CCn1c2cc(-c3ccccc3OC)nn2c(=O)c(CCC(=O)N2CCOCC2)c1C ZINC000006809089 569133206 /nfs/dbraw/zinc/13/32/06/569133206.db2.gz LDWDQACOLXDBGJ-UHFFFAOYSA-N 0 0 424.501 2.291 50 0 HEAARN Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)c1 ZINC000064957747 569134164 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Cc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c(C)c1 ZINC000007070319 569216243 /nfs/dbraw/zinc/21/62/43/569216243.db2.gz OFMUCNBQFOWSAR-SFHVURJKSA-N 0 0 414.483 2.341 50 0 HEAARN COCCn1c2ccccc2n2nc(C(=O)Nc3cccc(C(=O)OC)c3)cc2c1=O ZINC000065292457 569218304 /nfs/dbraw/zinc/21/83/04/569218304.db2.gz VWNFGTLZSGNQJP-UHFFFAOYSA-N 0 0 420.425 2.335 50 0 HEAARN CC[C@]1(N2CCN(C(=O)c3cc(F)ccc3Cl)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292161 569219727 /nfs/dbraw/zinc/21/97/27/569219727.db2.gz XLGOMOBMHIKRKE-SFHVURJKSA-N 0 0 417.934 2.051 50 0 HEAARN C[C@H]1CCCN(c2ccn3c(nn(CC(=O)Nc4ccc(Cl)cc4)c3=O)n2)C1 ZINC000065307996 569220059 /nfs/dbraw/zinc/22/00/59/569220059.db2.gz XGOGMCMGZMGRHO-ZDUSSCGKSA-N 0 0 400.870 2.419 50 0 HEAARN Cc1cccc(CN2CCCN(CC(=O)NCCc3ccccc3)S2(=O)=O)c1 ZINC000065302089 569220311 /nfs/dbraw/zinc/22/03/11/569220311.db2.gz RHWDMBBOBWACCD-UHFFFAOYSA-N 0 0 401.532 2.106 50 0 HEAARN Cc1c2c(nn1-c1ccccc1)c(C)nn([C@@H](C)C(=O)NCc1ccccn1)c2=O ZINC000065304934 569220370 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CCCCC[C@H](C)NC(=O)CSc1nnc(CCC(N)=O)n1C[C@H]1CCCO1 ZINC000036713356 569224395 /nfs/dbraw/zinc/22/43/95/569224395.db2.gz JXZJHCMTKMTBRV-LSDHHAIUSA-N 0 0 411.572 2.052 50 0 HEAARN COc1cc([C@H]2CC(=O)Nc3c2cnn3-c2ccc(F)cc2)ccc1OCC(N)=O ZINC000065331467 569225207 /nfs/dbraw/zinc/22/52/07/569225207.db2.gz SKYGARDWDRJYDI-OAHLLOKOSA-N 0 0 410.405 2.358 50 0 HEAARN COc1cc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc(F)cc2)ccc1OCC(N)=O ZINC000065331466 569225237 /nfs/dbraw/zinc/22/52/37/569225237.db2.gz SKYGARDWDRJYDI-HNNXBMFYSA-N 0 0 410.405 2.358 50 0 HEAARN O=C([C@@H]1CC(=O)N(c2cccc(Br)c2)C1)N1CC(Oc2cccnc2)C1 ZINC000238828778 569225343 /nfs/dbraw/zinc/22/53/43/569225343.db2.gz FKBVCVQIKHEZQO-CYBMUJFWSA-N 0 0 416.275 2.487 50 0 HEAARN COc1cc(C(C)=O)ccc1OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000007142731 569226251 /nfs/dbraw/zinc/22/62/51/569226251.db2.gz GTWOFGPHJBNUPP-QGZVFWFLSA-N 0 0 409.504 2.235 50 0 HEAARN COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccc(OC)cc1OC ZINC000007182431 569227739 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ZINC000170625723 569250240 /nfs/dbraw/zinc/25/02/40/569250240.db2.gz XGWVYRLJOHAGJN-LBPRGKRZSA-N 0 0 424.217 2.290 50 0 HEAARN CC1(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)COC1 ZINC000170626244 569250387 /nfs/dbraw/zinc/25/03/87/569250387.db2.gz FPEBOMBPXARWME-UHFFFAOYSA-N 0 0 404.891 2.033 50 0 HEAARN COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N(C)C)CC1 ZINC000071186452 569251217 /nfs/dbraw/zinc/25/12/17/569251217.db2.gz VYIRZYXFOOWFRM-KRWDZBQOSA-N 0 0 421.925 2.280 50 0 HEAARN CCCn1c(N)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)[nH]c1=O ZINC000009882282 569251277 /nfs/dbraw/zinc/25/12/77/569251277.db2.gz XBOVVNQWSLVBGU-UHFFFAOYSA-N 0 0 418.504 2.099 50 0 HEAARN COC(=O)c1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 ZINC000071283034 569252658 /nfs/dbraw/zinc/25/26/58/569252658.db2.gz CCEMEOOKAMMDNL-GJZGRUSLSA-N 0 0 403.460 2.461 50 0 HEAARN CNc1snc(C)c1C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000010029526 569252965 /nfs/dbraw/zinc/25/29/65/569252965.db2.gz BSTOSSDGTNEQTQ-UHFFFAOYSA-N 0 0 415.475 2.087 50 0 HEAARN COc1ccc(C(=O)Nc2ccc(CC(=O)N3CCOCC3)cc2)c(OC)c1OC ZINC000013714535 569257345 /nfs/dbraw/zinc/25/73/45/569257345.db2.gz AZGJYZSXTLOSCG-UHFFFAOYSA-N 0 0 414.458 2.366 50 0 HEAARN CNC(=O)c1ccc(S(=O)(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)cc1 ZINC000014207862 569258968 /nfs/dbraw/zinc/25/89/68/569258968.db2.gz FLYFJEMRRFYNCG-UHFFFAOYSA-N 0 0 416.503 2.021 50 0 HEAARN Cc1cc(C)c(NC(=O)CNC(=O)CNC(=O)NCc2ccc(F)cc2)c(C)c1 ZINC000014413288 569260034 /nfs/dbraw/zinc/26/00/34/569260034.db2.gz ZJTKSLZLVQTYJQ-UHFFFAOYSA-N 0 0 400.454 2.305 50 0 HEAARN CCCCN(C(=O)c1ccc2c(c1)OCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000014624085 569260863 /nfs/dbraw/zinc/26/08/63/569260863.db2.gz FJSHYLVEDMBVNY-UHFFFAOYSA-N 0 0 402.451 2.095 50 0 HEAARN Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 ZINC000089634966 569261526 /nfs/dbraw/zinc/26/15/26/569261526.db2.gz SAYXAYQVWFXEAM-UHFFFAOYSA-N 0 0 409.458 2.218 50 0 HEAARN CC(C)(C)OC(=O)[C@@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1 ZINC000089694280 569262567 /nfs/dbraw/zinc/26/25/67/569262567.db2.gz YGQRMYYZAQHXCL-BQFCYCMXSA-N 0 0 400.475 2.361 50 0 HEAARN COc1ccc(NC(=O)Cn2nc3ccc(SC(C)C)nn3c2=O)cc1OC ZINC000016844549 569264943 /nfs/dbraw/zinc/26/49/43/569264943.db2.gz GXAZTFIONMAGMF-UHFFFAOYSA-N 0 0 403.464 2.047 50 0 HEAARN O=C(NCCNC(=O)c1ccco1)c1cn(-c2ccc(Br)cc2)cn1 ZINC000089794360 569265333 /nfs/dbraw/zinc/26/53/33/569265333.db2.gz BBBJOPHBYXBMDK-UHFFFAOYSA-N 0 0 403.236 2.388 50 0 HEAARN Cc1nn(-c2nc(C)cc(=O)[nH]2)c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000016849555 569265669 /nfs/dbraw/zinc/26/56/69/569265669.db2.gz POYHBQRWXPYGEQ-UHFFFAOYSA-N 0 0 420.517 2.162 50 0 HEAARN NC(=O)c1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccc(F)cc3)n2)cc1 ZINC000016851358 569266158 /nfs/dbraw/zinc/26/61/58/569266158.db2.gz MYQHMBYHACANHX-UHFFFAOYSA-N 0 0 412.446 2.481 50 0 HEAARN COc1ccc([C@H](NC(=O)C2CCN(c3cncc4nnnn43)CC2)C(C)C)cc1 ZINC000089801707 569266261 /nfs/dbraw/zinc/26/62/61/569266261.db2.gz OEJDFDQBOIKXKT-HXUWFJFHSA-N 0 0 409.494 2.258 50 0 HEAARN O=C(Cc1csc(N2CCCNC2=O)n1)NCC1([C@H](O)c2ccccc2)CC1 ZINC000089825961 569266629 /nfs/dbraw/zinc/26/66/29/569266629.db2.gz XXDKCDUXOJBMPC-QGZVFWFLSA-N 0 0 400.504 2.235 50 0 HEAARN CN(C)S(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3COc4ccccc4O3)sc2c1 ZINC000016913844 569267166 /nfs/dbraw/zinc/26/71/66/569267166.db2.gz ZJGGURVNHDLWFK-HNNXBMFYSA-N 0 0 419.484 2.325 50 0 HEAARN C[C@@H]1CN(c2nc3ccccc3nc2NCCNC(=O)c2cccnc2)C[C@@H](C)O1 ZINC000089936797 569269115 /nfs/dbraw/zinc/26/91/15/569269115.db2.gz XGADBWLBKCQGKT-HZPDHXFCSA-N 0 0 406.490 2.480 50 0 HEAARN CC[C@@H](O)CN1CCN(C(=O)Nc2ccc(-n3cncn3)c(C(F)(F)F)c2)CC1 ZINC000089943340 569269409 /nfs/dbraw/zinc/26/94/09/569269409.db2.gz HDDCYEMURLIING-CQSZACIVSA-N 0 0 412.416 2.207 50 0 HEAARN CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)NC1CCC(C)CC1)C2=O ZINC000089948246 569269499 /nfs/dbraw/zinc/26/94/99/569269499.db2.gz FUCJERVCTISSSK-UHFFFAOYSA-N 0 0 407.511 2.115 50 0 HEAARN CCOC(=O)[C@]1(C)CCN(C(=O)c2ccc(C)c(S(=O)(=O)N(CC)CC)c2)C1 ZINC000089969020 569270381 /nfs/dbraw/zinc/27/03/81/569270381.db2.gz ZCGQSNZJMYLLHB-HXUWFJFHSA-N 0 0 410.536 2.441 50 0 HEAARN Cc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)n2)cc1 ZINC000017042347 569272382 /nfs/dbraw/zinc/27/23/82/569272382.db2.gz PLIDOODWZAQJBN-UHFFFAOYSA-N 0 0 406.398 2.171 50 0 HEAARN O=C(NCc1ccccc1F)C1CCN(c2nnc(N3CCCC3=O)s2)CC1 ZINC000009287598 569277415 /nfs/dbraw/zinc/27/74/15/569277415.db2.gz KNDOJCZXFSGJIM-UHFFFAOYSA-N 0 0 403.483 2.337 50 0 HEAARN COCCNC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl ZINC000002871322 569278176 /nfs/dbraw/zinc/27/81/76/569278176.db2.gz GAUROZKSWRIPEA-UHFFFAOYSA-N 0 0 404.916 2.092 50 0 HEAARN CC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1 ZINC000006699354 569280003 /nfs/dbraw/zinc/28/00/03/569280003.db2.gz FUQDNSGWPUDGFQ-UHFFFAOYSA-N 0 0 407.536 2.304 50 0 HEAARN CCS(=O)(=O)N1CCC(C(=O)Nc2nnc(Cc3cccc(C)c3)s2)CC1 ZINC000006747285 569280161 /nfs/dbraw/zinc/28/01/61/569280161.db2.gz ZRXIZWWLEMGVLQ-UHFFFAOYSA-N 0 0 408.549 2.438 50 0 HEAARN COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N32)cc1OC ZINC000002097105 569281013 /nfs/dbraw/zinc/28/10/13/569281013.db2.gz GBMDCLKOZOHTBK-JTSKRJEESA-N 0 0 405.454 2.500 50 0 biogenic HEAARN C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc3c(c2)OCCCO3)[C@H]2CNC(=O)[C@H]21 ZINC000252458530 569286611 /nfs/dbraw/zinc/28/66/11/569286611.db2.gz OOYHGKKDXDHNCI-VOWSPCBNSA-N 0 0 414.483 2.275 50 0 HEAARN O=C(COc1ccc(F)cc1)NCCn1cc(-c2nc(-c3ccsc3)no2)nn1 ZINC000252485300 569289150 /nfs/dbraw/zinc/28/91/50/569289150.db2.gz GQPVQWJUUZVMKW-UHFFFAOYSA-N 0 0 414.422 2.391 50 0 HEAARN COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N23)c1 ZINC000002157375 569290537 /nfs/dbraw/zinc/29/05/37/569290537.db2.gz JDJSWMKLKZDKIR-NZQKXSOJSA-N 0 0 419.481 2.244 50 0 biogenic HEAARN CC[C@H](C)[C@H](CO)NC(=O)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000252496525 569290855 /nfs/dbraw/zinc/29/08/55/569290855.db2.gz PKMNHAXEJMAOMY-PGUXBMHVSA-N 0 0 423.311 2.202 50 0 HEAARN CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000252496526 569290980 /nfs/dbraw/zinc/29/09/80/569290980.db2.gz PKMNHAXEJMAOMY-RWSFTLGLSA-N 0 0 423.311 2.202 50 0 HEAARN CSCC[C@H](CO)NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl ZINC000252498372 569291010 /nfs/dbraw/zinc/29/10/10/569291010.db2.gz RAGNEBFOFUOAEE-GFCCVEGCSA-N 0 0 406.957 2.114 50 0 HEAARN Cc1cn2c3c(nc2n1CCCO)n(C)c(=O)n(Cc1cccc2ccccc21)c3=O ZINC000010103689 569291204 /nfs/dbraw/zinc/29/12/04/569291204.db2.gz LGXFBJMGZQAKRP-UHFFFAOYSA-N 0 0 417.469 2.042 50 0 HEAARN Cc1noc2nc(C)cc(C(=O)N3CCc4c(cccc4NS(C)(=O)=O)C3)c12 ZINC000170649475 569292422 /nfs/dbraw/zinc/29/24/22/569292422.db2.gz CJDOCJPWKRDYIC-UHFFFAOYSA-N 0 0 400.460 2.410 50 0 HEAARN Cc1ccc(C2=NN(C(=O)CN(C)CC(=O)N3CCOCC3)[C@@H](c3ccco3)C2)cc1 ZINC000007607690 569295332 /nfs/dbraw/zinc/29/53/32/569295332.db2.gz OTORQMXFDIJRKQ-HXUWFJFHSA-N 0 0 424.501 2.056 50 0 HEAARN CCC(=O)Nc1ccc(-c2nnc(SCC(=O)NC[C@@H]3CCCO3)n2C)cc1 ZINC000002207001 569296782 /nfs/dbraw/zinc/29/67/82/569296782.db2.gz PZWLTIKBHNNJHX-HNNXBMFYSA-N 0 0 403.508 2.218 50 0 HEAARN NC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000007683598 569300549 /nfs/dbraw/zinc/30/05/49/569300549.db2.gz LDYROOCWEXHNLY-INIZCTEOSA-N 0 0 407.879 2.231 50 0 HEAARN COCCN(C(=O)Cc1cccc2ccccc21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000007724736 569302788 /nfs/dbraw/zinc/30/27/88/569302788.db2.gz ULRRRNYEXGEPCR-UHFFFAOYSA-N 0 0 424.501 2.150 50 0 HEAARN CC(=O)NC1CCN(c2ccccc2C(=O)N2CCN(c3ccccn3)CC2)CC1 ZINC000037525613 569303917 /nfs/dbraw/zinc/30/39/17/569303917.db2.gz UOQOIXABFQUKBV-UHFFFAOYSA-N 0 0 407.518 2.149 50 0 HEAARN Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NC(=O)c1cccn1C ZINC000007735832 569304726 /nfs/dbraw/zinc/30/47/26/569304726.db2.gz WIUFVSJKGLTGKY-UHFFFAOYSA-N 0 0 400.822 2.286 50 0 HEAARN NC(=O)C1CCN(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)CC1 ZINC000007763893 569308021 /nfs/dbraw/zinc/30/80/21/569308021.db2.gz VCMIRPKIXYJEKP-UHFFFAOYSA-N 0 0 405.549 2.081 50 0 HEAARN C[C@@H](OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)Nc1ccc2c(c1)OCO2 ZINC000007777394 569308717 /nfs/dbraw/zinc/30/87/17/569308717.db2.gz RDSGCBFDOMUVEJ-SNVBAGLBSA-N 0 0 412.320 2.166 50 0 HEAARN O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@H]1CC(=O)N(C2CCCC2)C1 ZINC000007777793 569308729 /nfs/dbraw/zinc/30/87/29/569308729.db2.gz CNOJKXOMPMFDCU-HNNXBMFYSA-N 0 0 405.520 2.201 50 0 HEAARN CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(C(=O)OC)cc1 ZINC000007781539 569309942 /nfs/dbraw/zinc/30/99/42/569309942.db2.gz IBFKJZUVHGPBLL-GOSISDBHSA-N 0 0 402.472 2.188 50 0 HEAARN CCNC(=O)N1CCO[C@@H](CN(CCOC)C(=O)c2ccc(C(F)(F)F)cc2)C1 ZINC000037611803 569309975 /nfs/dbraw/zinc/30/99/75/569309975.db2.gz UCXOGTFHRCUWNW-INIZCTEOSA-N 0 0 417.428 2.224 50 0 HEAARN CCOC(=O)c1cc(C(C)C)sc1NC(=O)Cn1nnn(-c2ccccc2)c1=O ZINC000007784897 569310438 /nfs/dbraw/zinc/31/04/38/569310438.db2.gz DIYYOJPITDESNQ-UHFFFAOYSA-N 0 0 415.475 2.429 50 0 HEAARN Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000007805523 569311936 /nfs/dbraw/zinc/31/19/36/569311936.db2.gz UPFUISDQRFZYMJ-UHFFFAOYSA-N 0 0 406.479 2.436 50 0 HEAARN O=C(NCCc1ccc(F)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000007813958 569312454 /nfs/dbraw/zinc/31/24/54/569312454.db2.gz OCTMRIXSRMQCNZ-UHFFFAOYSA-N 0 0 415.490 2.346 50 0 HEAARN CN(C)S(=O)(=O)c1cccc(NC(=O)CCCn2c3ccccc3oc2=O)c1 ZINC000007843198 569314064 /nfs/dbraw/zinc/31/40/64/569314064.db2.gz KPFOJGWQTJPOHX-UHFFFAOYSA-N 0 0 403.460 2.264 50 0 HEAARN COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 ZINC000003007746 569322814 /nfs/dbraw/zinc/32/28/14/569322814.db2.gz SYPLFYMQODZMBD-UHFFFAOYSA-N 0 0 421.453 2.330 50 0 HEAARN COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1ccccc1 ZINC000002250118 569324672 /nfs/dbraw/zinc/32/46/72/569324672.db2.gz BQWKASAQCMJDQZ-SFHVURJKSA-N 0 0 403.438 2.468 50 0 HEAARN COc1cc(=O)n2c(c1C(=O)N1CCN(c3nsc4ccccc43)CC1)CCC2 ZINC000253401132 569365654 /nfs/dbraw/zinc/36/56/54/569365654.db2.gz MNJRESRELHXTJP-UHFFFAOYSA-N 0 0 410.499 2.375 50 0 HEAARN CC(=O)Nc1cccc(N2C(=O)N[C@@H](CCC(=O)N3CCc4ccccc4C3)C2=O)c1 ZINC000253414083 569366882 /nfs/dbraw/zinc/36/68/82/569366882.db2.gz WKSMLFOCECUDEH-FQEVSTJZSA-N 0 0 420.469 2.435 50 0 biogenic HEAARN CC(=O)c1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4ccccc4)N4N=CC=C[C@@H]34)C2O)cc1 ZINC000253487255 569381688 /nfs/dbraw/zinc/38/16/88/569381688.db2.gz HQFCQSBECMNRGL-TUFLPTIASA-N 0 0 413.433 2.486 50 0 HEAARN CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1cc(OC)c2c(c1OC)OCO2 ZINC000253496591 569381994 /nfs/dbraw/zinc/38/19/94/569381994.db2.gz TWCCZOMLXZJDTH-VIFPVBQESA-N 0 0 417.370 2.151 50 0 HEAARN COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C)cc1 ZINC000002389500 569392790 /nfs/dbraw/zinc/39/27/90/569392790.db2.gz SROIQGBGEBJMOX-UHFFFAOYSA-N 0 0 423.448 2.242 50 0 HEAARN Cc1cc(C)nc(N2CCC[C@H](C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2)n1 ZINC000225418914 569395147 /nfs/dbraw/zinc/39/51/47/569395147.db2.gz WIDNECGZKJJZKQ-QYZOEREBSA-N 0 0 407.518 2.117 50 0 biogenic HEAARN CNC(=O)[C@@H]1CN(CC(=O)Nc2cc(OC)c(Cl)cc2OC)c2ccccc2O1 ZINC000012735518 569402906 /nfs/dbraw/zinc/40/29/06/569402906.db2.gz BOJQUSVIAXCABH-SFHVURJKSA-N 0 0 419.865 2.309 50 0 HEAARN Cc1c2cc3c(cc2oc(=O)c1CC(=O)N[C@@H]1C=CS(=O)(=O)C1)OC(C)(C)CC3 ZINC000012894396 569404702 /nfs/dbraw/zinc/40/47/02/569404702.db2.gz ZPNVVNRWKLIAKY-CQSZACIVSA-N 0 0 417.483 2.174 50 0 biogenic HEAARN C[C@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC[C@H]1CCCO1 ZINC000013013518 569407288 /nfs/dbraw/zinc/40/72/88/569407288.db2.gz BVYMJMPLNLQNLJ-GXFFZTMASA-N 0 0 413.450 2.036 50 0 HEAARN CC[C@@H](C)N(C(=O)COc1ccc2c(C)cc(=O)oc2c1)[C@H]1CCS(=O)(=O)C1 ZINC000013039645 569407861 /nfs/dbraw/zinc/40/78/61/569407861.db2.gz PPQKEAKUVIIRTO-CABCVRRESA-N 0 0 407.488 2.294 50 0 HEAARN CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Br ZINC000013282209 569410389 /nfs/dbraw/zinc/41/03/89/569410389.db2.gz QYCVZPYKUJKXKY-UHFFFAOYSA-N 0 0 420.311 2.457 50 0 biogenic HEAARN CCOC(=O)CNC(=O)Nc1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C)cc1 ZINC000013359647 569411773 /nfs/dbraw/zinc/41/17/73/569411773.db2.gz ZCNDSPOXBHPBFI-UHFFFAOYSA-N 0 0 417.487 2.431 50 0 HEAARN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Br)cc2F)cc1 ZINC000007953426 569413845 /nfs/dbraw/zinc/41/38/45/569413845.db2.gz YSRVPKIEAREYLU-UHFFFAOYSA-N 0 0 401.257 2.208 50 0 HEAARN COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)cn1 ZINC000078949375 569422009 /nfs/dbraw/zinc/42/20/09/569422009.db2.gz AAOVIMPCEJPOGA-GASCZTMLSA-N 0 0 420.487 2.245 50 0 HEAARN Cc1nc(-c2ccc(C)c(NC(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)c2)n[nH]1 ZINC000079013642 569423626 /nfs/dbraw/zinc/42/36/26/569423626.db2.gz IYBFPCKJCFTYTI-LBPRGKRZSA-N 0 0 424.486 2.154 50 0 HEAARN O=C(Nc1ccc(N2CCOCC2)nc1)N(CCN1CCOCC1)C1CCCC1 ZINC000079017850 569424011 /nfs/dbraw/zinc/42/40/11/569424011.db2.gz FWONDALAPSDPIZ-UHFFFAOYSA-N 0 0 403.527 2.027 50 0 HEAARN CCN1C(=O)[C@@H]2CN(C(=O)c3cc(-c4ccncc4)nc4ccccc43)CCN2C1=O ZINC000079026177 569424851 /nfs/dbraw/zinc/42/48/51/569424851.db2.gz FSEYYDDHYBYUAG-FQEVSTJZSA-N 0 0 415.453 2.405 50 0 HEAARN Nc1nsc(N2CCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)n1 ZINC000079060037 569426187 /nfs/dbraw/zinc/42/61/87/569426187.db2.gz NAANHPYWDVDBFY-UHFFFAOYSA-N 0 0 414.516 2.397 50 0 HEAARN CN1CCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)C(C)(C)C1=O ZINC000079070953 569426729 /nfs/dbraw/zinc/42/67/29/569426729.db2.gz IYBHIRQKMHWBKG-UHFFFAOYSA-N 0 0 416.528 2.266 50 0 HEAARN Cc1coc2c1cc1c(C)c(CC(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)oc1c2C ZINC000079190656 569429219 /nfs/dbraw/zinc/42/92/19/569429219.db2.gz OMCIUZCJJWLCKS-ZDUSSCGKSA-N 0 0 403.456 2.310 50 0 biogenic HEAARN C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)C1=O ZINC000019797399 569430327 /nfs/dbraw/zinc/43/03/27/569430327.db2.gz SSRNMQVXRNVXQT-CQSZACIVSA-N 0 0 411.483 2.453 50 0 HEAARN COc1ccc2nnc(CCCC(=O)NCCn3ccc4c3cccc4OC)n2n1 ZINC000079478248 569431594 /nfs/dbraw/zinc/43/15/94/569431594.db2.gz KVKWOESSKKABRV-UHFFFAOYSA-N 0 0 408.462 2.235 50 0 HEAARN Cn1c(CN2CCSCC2)cc(=O)c(O)c1CN1CCO[C@H](c2ccccc2)C1 ZINC000079488478 569432324 /nfs/dbraw/zinc/43/23/24/569432324.db2.gz RGSZPQYNOMXBKV-NRFANRHFSA-N 0 0 415.559 2.213 50 0 HEAARN CCOc1ccc(-n2ccn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c2=O)cc1 ZINC000067256090 571055811 /nfs/dbraw/zinc/05/58/11/571055811.db2.gz NJVMKKPPUYOJDB-UHFFFAOYSA-N 0 0 413.861 2.368 50 0 HEAARN CCOc1ccc(NC(=O)Cn2ccn(-c3ccccc3OCC)c(=O)c2=O)cc1 ZINC000067256539 571056181 /nfs/dbraw/zinc/05/61/81/571056181.db2.gz BWAQOXJCAGOBFT-UHFFFAOYSA-N 0 0 409.442 2.435 50 0 HEAARN CCOc1ccccc1-n1ccn(CC(=O)NCc2cccc(Cl)c2)c(=O)c1=O ZINC000067319836 571076856 /nfs/dbraw/zinc/07/68/56/571076856.db2.gz FXUBRROZBYLDIW-UHFFFAOYSA-N 0 0 413.861 2.368 50 0 HEAARN COc1cccc(N2CCN(C(=O)c3snc(C(=O)NCC(C)C)c3N)CC2)c1 ZINC000067334974 571079541 /nfs/dbraw/zinc/07/95/41/571079541.db2.gz JPDGBRXYWOSLGK-UHFFFAOYSA-N 0 0 417.535 2.082 50 0 HEAARN CCOC(=O)N1CCC(NC(=O)c2sccc2NC(=O)c2cnccn2)CC1 ZINC000067335616 571079755 /nfs/dbraw/zinc/07/97/55/571079755.db2.gz XSCVRBHBSBXLNV-UHFFFAOYSA-N 0 0 403.464 2.141 50 0 HEAARN COc1ccc(OC)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccc(C)cc3)cc12 ZINC000008577641 571082393 /nfs/dbraw/zinc/08/23/93/571082393.db2.gz ZUWAEIDOUAIJOW-UHFFFAOYSA-N 0 0 402.472 2.375 50 0 HEAARN CCCS(=O)(=O)N1CC(=O)N(c2ccccc2C)[C@@](C)(C(=O)NC2CCCC2)C1 ZINC000008590776 571085613 /nfs/dbraw/zinc/08/56/13/571085613.db2.gz FEILCZBHABCTLC-OAQYLSRUSA-N 0 0 421.563 2.201 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 ZINC000038834503 571085631 /nfs/dbraw/zinc/08/56/31/571085631.db2.gz RNCBYTXZNPWHJU-SFHVURJKSA-N 0 0 418.471 2.419 50 0 HEAARN COc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1OC ZINC000038834991 571085826 /nfs/dbraw/zinc/08/58/26/571085826.db2.gz NWWFBISPPDMJGL-QGZVFWFLSA-N 0 0 406.460 2.260 50 0 HEAARN Cc1ccc(CN2CCN(C3CCN(C(=O)c4ccccc4)CC3)C(=O)C2=O)cc1 ZINC000008599660 571089118 /nfs/dbraw/zinc/08/91/18/571089118.db2.gz SHBJVXIZFVTKRQ-UHFFFAOYSA-N 0 0 405.498 2.471 50 0 HEAARN Cc1cc(NC(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2C)no1 ZINC000008719207 571106376 /nfs/dbraw/zinc/10/63/76/571106376.db2.gz TUQWMMMSEHMDLD-UHFFFAOYSA-N 0 0 414.491 2.440 50 0 HEAARN COCCNC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 ZINC000008720697 571106992 /nfs/dbraw/zinc/10/69/92/571106992.db2.gz BZMMPKXLCGYXAK-UHFFFAOYSA-N 0 0 407.515 2.247 50 0 HEAARN CCOCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C ZINC000008725099 571108029 /nfs/dbraw/zinc/10/80/29/571108029.db2.gz QXKHTARDXXZDCQ-INIZCTEOSA-N 0 0 424.505 2.047 50 0 HEAARN COc1cccc(-c2noc(CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)n2)c1 ZINC000008735134 571109673 /nfs/dbraw/zinc/10/96/73/571109673.db2.gz JDZZRMPMRVCGHF-OAQYLSRUSA-N 0 0 406.398 2.475 50 0 HEAARN COc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)cc1OC ZINC000008769306 571116581 /nfs/dbraw/zinc/11/65/81/571116581.db2.gz CEDHDMQIQWNJSP-UHFFFAOYSA-N 0 0 423.469 2.431 50 0 HEAARN O=C1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)N1Cc1ccccc1 ZINC000008769351 571116598 /nfs/dbraw/zinc/11/65/98/571116598.db2.gz XRKKEONXPJWTPJ-UHFFFAOYSA-N 0 0 417.462 2.101 50 0 HEAARN O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)NCc1ccc(F)cc1 ZINC000008769277 571116687 /nfs/dbraw/zinc/11/66/87/571116687.db2.gz OMLULFIOPMMDGN-UHFFFAOYSA-N 0 0 424.476 2.029 50 0 HEAARN COC[C@@H](C)NC(=O)COC(=O)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C ZINC000039642007 571134067 /nfs/dbraw/zinc/13/40/67/571134067.db2.gz ZZNMPRJNZPMYNE-DNVCBOLYSA-N 0 0 406.523 2.433 50 0 HEAARN Cc1ccccc1N(CC(=O)NCc1ccccc1Cn1ccnc1)S(C)(=O)=O ZINC000040023581 571139727 /nfs/dbraw/zinc/13/97/27/571139727.db2.gz ICMWTOXYALJELL-UHFFFAOYSA-N 0 0 412.515 2.322 50 0 HEAARN O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)NCc1ccc2c(c1)OCO2 ZINC000008881117 571140240 /nfs/dbraw/zinc/14/02/40/571140240.db2.gz LTMGHFMLXAOLTP-UHFFFAOYSA-N 0 0 401.507 2.146 50 0 HEAARN O=C(Nc1nnc(SCCC2OCCO2)s1)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000008904004 571145876 /nfs/dbraw/zinc/14/58/76/571145876.db2.gz UVIPVPPAEXOZEQ-LBPRGKRZSA-N 0 0 420.516 2.385 50 0 HEAARN COc1ccc(S(=O)(=O)NC2CC2)cc1NCc1cc(=O)n2cccc(C)c2n1 ZINC000040061241 571147138 /nfs/dbraw/zinc/14/71/38/571147138.db2.gz JWUXXDVAVKNGRN-UHFFFAOYSA-N 0 0 414.487 2.064 50 0 HEAARN COc1ncccc1CNC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1 ZINC000040068930 571149132 /nfs/dbraw/zinc/14/91/32/571149132.db2.gz PJLCGKHFYRYBGH-UHFFFAOYSA-N 0 0 418.519 2.264 50 0 HEAARN CCOc1ccc(-c2nc(C)c(C(=O)N3CCN(S(C)(=O)=O)CC3)s2)cc1 ZINC000040079819 571154875 /nfs/dbraw/zinc/15/48/75/571154875.db2.gz MQJGDOWUWVNTOU-UHFFFAOYSA-N 0 0 409.533 2.235 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3c(s2)CCC3)cc1 ZINC000008927618 571160180 /nfs/dbraw/zinc/16/01/80/571160180.db2.gz AGBRJGQJPQGBQG-OAHLLOKOSA-N 0 0 407.517 2.432 50 0 HEAARN CC1(C)NC(=O)N(CC(=O)NCc2ccc(CN3CCc4ccccc43)cc2)C1=O ZINC000040090685 571160981 /nfs/dbraw/zinc/16/09/81/571160981.db2.gz XQROKVIZJPBGPO-UHFFFAOYSA-N 0 0 406.486 2.196 50 0 HEAARN C[C@@H]1CN(S(=O)(=O)CCNC(=O)C2(c3ccc(F)cc3)CCCC2)C[C@@H](C)O1 ZINC000040090781 571161010 /nfs/dbraw/zinc/16/10/10/571161010.db2.gz RMGQKYWBSALCML-HZPDHXFCSA-N 0 0 412.527 2.193 50 0 HEAARN Cc1nccn1-c1cc(CNC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)ccn1 ZINC000040108356 571168143 /nfs/dbraw/zinc/16/81/43/571168143.db2.gz HCNFRBBNMNBGPI-HXUWFJFHSA-N 0 0 403.486 2.283 50 0 HEAARN C[C@@]1(c2cccc(NC(=O)CCc3cnn(-c4ccccc4)c3)c2)NC(=O)NC1=O ZINC000040111205 571169454 /nfs/dbraw/zinc/16/94/54/571169454.db2.gz CZDSZSQXXUHMRE-QFIPXVFZSA-N 0 0 403.442 2.498 50 0 HEAARN CC(C)Oc1cccc([C@H](C)NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)c1 ZINC000040112763 571170856 /nfs/dbraw/zinc/17/08/56/571170856.db2.gz DQDSAUMPPDVZEF-HNNXBMFYSA-N 0 0 409.494 2.400 50 0 HEAARN CC(C)Oc1cccc([C@@H](C)NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)c1 ZINC000040112760 571170927 /nfs/dbraw/zinc/17/09/27/571170927.db2.gz DQDSAUMPPDVZEF-OAHLLOKOSA-N 0 0 409.494 2.400 50 0 HEAARN CCN(C(=O)C(F)(F)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000040114740 571172259 /nfs/dbraw/zinc/17/22/59/571172259.db2.gz JIWPRCSRSPFCBD-UHFFFAOYSA-N 0 0 414.412 2.312 50 0 HEAARN C[C@@H]1CN(C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)C[C@H](C)O1 ZINC000008948609 571172522 /nfs/dbraw/zinc/17/25/22/571172522.db2.gz SRZZXDUGERGZOP-ZCCHDVMBSA-N 0 0 401.507 2.387 50 0 HEAARN COc1ccc(CN2CCN(C(=O)Nc3cc(-n4cnnn4)ccc3C)CC2)cc1 ZINC000040120609 571176550 /nfs/dbraw/zinc/17/65/50/571176550.db2.gz XTABNWXWZKIDCR-UHFFFAOYSA-N 0 0 407.478 2.329 50 0 HEAARN CC(C)c1ccc(SCC(=O)NCCS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000040121180 571177240 /nfs/dbraw/zinc/17/72/40/571177240.db2.gz DNTBECGVIJQSEH-HZPDHXFCSA-N 0 0 414.593 2.457 50 0 HEAARN C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COCC(F)(F)F)cc2)C[C@H](C)O1 ZINC000040129110 571180060 /nfs/dbraw/zinc/18/00/60/571180060.db2.gz AHINPSQFJZKMOU-RYUDHWBXSA-N 0 0 410.414 2.002 50 0 HEAARN Cc1oc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCC1 ZINC000040129754 571180865 /nfs/dbraw/zinc/18/08/65/571180865.db2.gz DJPAWGHECBHEKY-HNNXBMFYSA-N 0 0 420.487 2.285 50 0 HEAARN COc1ccc(-c2nn(CC(=O)NC[C@@H]3CCCO3)c(=O)c3nc(C)sc32)cc1 ZINC000008955400 571181216 /nfs/dbraw/zinc/18/12/16/571181216.db2.gz YOMNOTGLOKROTL-HNNXBMFYSA-N 0 0 414.487 2.132 50 0 HEAARN O=C(Cc1ccc(F)cc1)N1CCC[C@H](C(=O)Nc2ccc(-n3cncn3)nc2)C1 ZINC000040132739 571185481 /nfs/dbraw/zinc/18/54/81/571185481.db2.gz ARTAEXOILXJVFE-INIZCTEOSA-N 0 0 408.437 2.221 50 0 HEAARN CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C(=O)N3CCCC3)c2)C1 ZINC000040133095 571185774 /nfs/dbraw/zinc/18/57/74/571185774.db2.gz QMYFFPLHYCSCKW-QGZVFWFLSA-N 0 0 407.536 2.313 50 0 HEAARN CC(C)COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cn1 ZINC000040140540 571191717 /nfs/dbraw/zinc/19/17/17/571191717.db2.gz AZHOXLXXDWEXOF-UHFFFAOYSA-N 0 0 421.494 2.402 50 0 HEAARN CCCCn1c(N)c(N(Cc2ccco2)C(=O)COC2CCCCC2)c(=O)[nH]c1=O ZINC000040140494 571191760 /nfs/dbraw/zinc/19/17/60/571191760.db2.gz STCGDFZOQILKTJ-UHFFFAOYSA-N 0 0 418.494 2.394 50 0 HEAARN CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC1CCCC1 ZINC000040140840 571192044 /nfs/dbraw/zinc/19/20/44/571192044.db2.gz VSRJDGMTTZRUIC-UHFFFAOYSA-N 0 0 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CCOC(=O)C1CCN(C(=O)[C@@H](C)Nc2ccc(N3CCCC3=O)c(OC)c2)CC1 ZINC000010185117 571295868 /nfs/dbraw/zinc/29/58/68/571295868.db2.gz RBOQHNSUHVMEMQ-OAHLLOKOSA-N 0 0 417.506 2.424 50 0 HEAARN O=C(COC(=O)c1c(F)cccc1F)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000010213536 571296672 /nfs/dbraw/zinc/29/66/72/571296672.db2.gz KAIYLZVKHGOIEV-OAHLLOKOSA-N 0 0 423.437 2.338 50 0 HEAARN CS(=O)(=O)c1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1Cl ZINC000010242022 571298015 /nfs/dbraw/zinc/29/80/15/571298015.db2.gz DZUVVMPIRFLPQO-UHFFFAOYSA-N 0 0 407.831 2.197 50 0 HEAARN COc1ccc(CC(=O)Nn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1OC ZINC000010251824 571298252 /nfs/dbraw/zinc/29/82/52/571298252.db2.gz QLZMJQQUIPSMML-UHFFFAOYSA-N 0 0 423.404 2.051 50 0 HEAARN CCNc1nc(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc21 ZINC000010421531 571302175 /nfs/dbraw/zinc/30/21/75/571302175.db2.gz CCSHYIXGNWSJBU-QWHCGFSZSA-N 0 0 408.549 2.188 50 0 HEAARN O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)N1CCNC1=O ZINC000010441150 571302778 /nfs/dbraw/zinc/30/27/78/571302778.db2.gz KHUGMOCTQODDTE-UHFFFAOYSA-N 0 0 416.409 2.308 50 0 HEAARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc2c(c1)OCO2 ZINC000010443876 571302977 /nfs/dbraw/zinc/30/29/77/571302977.db2.gz AAQOZPPJJRDFKZ-UHFFFAOYSA-N 0 0 406.460 2.246 50 0 HEAARN O=C(CNC(=O)N1CCN(Cc2ccccc2)CC1)Nc1nc2ccccc2s1 ZINC000049546701 571306059 /nfs/dbraw/zinc/30/60/59/571306059.db2.gz VXEUELCIQSSCLU-UHFFFAOYSA-N 0 0 409.515 2.762 50 0 HEAARN Cn1nc(C(=O)N2CCN(c3nc4c(cccc4C(F)(F)F)s3)CC2)ccc1=O ZINC000077101060 571311483 /nfs/dbraw/zinc/31/14/83/571311483.db2.gz QTRSORPEQFGUDY-UHFFFAOYSA-N 0 0 423.420 2.371 50 0 HEAARN COc1ccc(C)cc1S(=O)(=O)N1CCCN(CCn2nc(C)cc2C)CC1 ZINC000077196864 571312481 /nfs/dbraw/zinc/31/24/81/571312481.db2.gz IPFBEHRLSUEFFU-UHFFFAOYSA-N 0 0 406.552 2.214 50 0 HEAARN COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OCCCO4)n(C)n2)c1 ZINC000077200962 571313335 /nfs/dbraw/zinc/31/33/35/571313335.db2.gz WPIPUCCXADQDDW-UHFFFAOYSA-N 0 0 401.463 2.474 50 0 HEAARN Cn1c(CCNC(=O)[C@H]2CN(S(C)(=O)=O)CC23CCCCC3)nc2ccccc21 ZINC000106789999 571314460 /nfs/dbraw/zinc/31/44/60/571314460.db2.gz DEMUJFOEGWHERF-MRXNPFEDSA-N 0 0 418.563 2.074 50 0 HEAARN COc1ccc(-n2nc(N3CCC[C@H](C(=O)NCc4cccnc4)C3)ccc2=O)cc1 ZINC000035482847 571316852 /nfs/dbraw/zinc/31/68/52/571316852.db2.gz WYBHTLKIVJDCJN-SFHVURJKSA-N 0 0 419.485 2.169 50 0 HEAARN Cc1cc(C)n(CCC(=O)N2CCC[C@@H](c3nn(C)c(=O)n3C3CCCC3)C2)n1 ZINC000581780362 1078745464 /nfs/dbraw/zinc/74/54/64/1078745464.db2.gz QUADZWONOOHAAS-QGZVFWFLSA-N 0 0 400.527 2.307 50 0 HEAARN O=C(c1cccnc1)N1CCC[C@H](COc2ccccc2C(=O)N2CCOCC2)C1 ZINC000581775819 1078750101 /nfs/dbraw/zinc/75/01/01/1078750101.db2.gz UAVDBVPJMHSRSH-SFHVURJKSA-N 0 0 409.486 2.485 50 0 HEAARN CCNC(=O)N(C1CC1)[C@H]1CCOC2(CCN(C(=O)c3ccc(OC)nc3)CC2)C1 ZINC000581787847 1078761420 /nfs/dbraw/zinc/76/14/20/1078761420.db2.gz YRJOZCRJJNDFSJ-SFHVURJKSA-N 0 0 416.522 2.438 50 0 HEAARN Cc1ccc(CN2C[C@@H](C(=O)NCCc3noc(-c4cccnc4)n3)CC2=O)cc1 ZINC000581783043 1078763228 /nfs/dbraw/zinc/76/32/28/1078763228.db2.gz ZHTVMSCBZBVHMB-SFHVURJKSA-N 0 0 405.458 2.147 50 0 HEAARN Cn1nc(C(=O)NCc2cccnc2)c2c1CN(C(=O)c1ccc3ccccc3n1)C2 ZINC000581782954 1078763251 /nfs/dbraw/zinc/76/32/51/1078763251.db2.gz MPPYLWOLFPOSRP-UHFFFAOYSA-N 0 0 412.453 2.449 50 0 HEAARN Cn1nccc1C(=O)N1CCC[C@@H]1c1noc(CCC(=O)NCc2ccccc2)n1 ZINC000581784891 1078764263 /nfs/dbraw/zinc/76/42/63/1078764263.db2.gz PPMHRGPRICTLAP-MRXNPFEDSA-N 0 0 408.462 2.029 50 0 HEAARN COC(=O)CNC(=O)N1CCC(N2C(=O)C3(CCCCC3)[C@H]2c2ccncc2)CC1 ZINC000581800099 1078770435 /nfs/dbraw/zinc/77/04/35/1078770435.db2.gz DLIZNGFFXGLORK-LJQANCHMSA-N 0 0 414.506 2.262 50 0 HEAARN CC(C)N1C(=O)C2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)[C@@H]1c1ccccc1 ZINC000581800053 1078770503 /nfs/dbraw/zinc/77/05/03/1078770503.db2.gz DBPOUEGVQPYJQC-SFHVURJKSA-N 0 0 402.520 2.183 50 0 HEAARN Cn1cnnc1-c1nn(C)c2c1CN(C(=O)CCc1nc3ccccc3s1)CC2 ZINC000581790345 1078773431 /nfs/dbraw/zinc/77/34/31/1078773431.db2.gz CFIHPVDHQBVCRT-UHFFFAOYSA-N 0 0 407.503 2.343 50 0 HEAARN COc1cccc(CC(=O)N2CCc3c(c(-c4nncn4CC4CC4)nn3C)C2)c1 ZINC000581790455 1078773577 /nfs/dbraw/zinc/77/35/77/1078773577.db2.gz DMJSBRMHJNQQLW-UHFFFAOYSA-N 0 0 406.490 2.225 50 0 HEAARN COc1ccc(C(=O)NC[C@H]2Cn3cccc3C(=O)N2Cc2cccnc2)cc1OC ZINC000581793037 1078775562 /nfs/dbraw/zinc/77/55/62/1078775562.db2.gz ZEKMVYAZTOZBOT-SFHVURJKSA-N 0 0 420.469 2.355 50 0 HEAARN O=C1C[S@](=O)C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N1c1ccccc1 ZINC000581794278 1078776490 /nfs/dbraw/zinc/77/64/90/1078776490.db2.gz XPKWWDZQXROHQR-MHZLTWQESA-N 0 0 422.503 2.102 50 0 HEAARN CCn1cc(S(=O)(=O)N2CC[C@H](c3noc(COc4ccc(F)cc4)n3)C2)cn1 ZINC000581795423 1078777042 /nfs/dbraw/zinc/77/70/42/1078777042.db2.gz KVWPQVBQOMFUHF-ZDUSSCGKSA-N 0 0 421.454 2.182 50 0 HEAARN CCn1cc(C(=O)N2CC=C([C@H]3[C@@H](OC)C(=O)N3Cc3ccc(OC)cc3)CC2)cn1 ZINC000581813295 1078779530 /nfs/dbraw/zinc/77/95/30/1078779530.db2.gz SNKHNHKLDVDEPH-LEWJYISDSA-N 0 0 424.501 2.110 50 0 HEAARN Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@H]1CCC(=O)N(Cc2ccccc2)CC1 ZINC000581820921 1078790048 /nfs/dbraw/zinc/79/00/48/1078790048.db2.gz JARPHCJFYKQZPE-QGZVFWFLSA-N 0 0 404.536 2.144 50 0 HEAARN CO[C@@H]1C(=O)N(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)C12CCOCC2 ZINC000581822498 1078791137 /nfs/dbraw/zinc/79/11/37/1078791137.db2.gz KYTJHHWCZXASOL-HXUWFJFHSA-N 0 0 409.486 2.246 50 0 HEAARN O=C(c1ccc(CC2CCN(C(=O)C3CCOCC3)CC2)cc1)N1CCOCC1 ZINC000581804833 1078780955 /nfs/dbraw/zinc/78/09/55/1078780955.db2.gz CCTSKSKUSUMZDG-UHFFFAOYSA-N 0 0 400.519 2.367 50 0 HEAARN O=C(CCCc1c[nH]c2ccccc12)N1CC(N2C[C@H](C(=O)NCC3CC3)CC2=O)C1 ZINC000581804774 1078780977 /nfs/dbraw/zinc/78/09/77/1078780977.db2.gz IMTCDYAHXWDAPO-GOSISDBHSA-N 0 0 422.529 2.076 50 0 HEAARN Cc1cccc(C(=O)N2CC(c3nc(CCN(C)C(=O)C4CCOCC4)no3)C2)c1 ZINC000581809594 1078784380 /nfs/dbraw/zinc/78/43/80/1078784380.db2.gz QEPFRXNZNQJNAB-UHFFFAOYSA-N 0 0 412.490 2.045 50 0 HEAARN Cc1noc(C)c1S(=O)(=O)N1CC(c2nc(CCOc3cccc(C)c3)no2)C1 ZINC000581809200 1078784580 /nfs/dbraw/zinc/78/45/80/1078784580.db2.gz IOOATEIQRFTAOW-UHFFFAOYSA-N 0 0 418.475 2.392 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)N2C[C@@H](CNC(C)=O)C3(C2)CCCCC3)c1 ZINC000581814665 1078784976 /nfs/dbraw/zinc/78/49/76/1078784976.db2.gz FWWQMNRHTJUAMK-MRXNPFEDSA-N 0 0 410.536 2.411 50 0 HEAARN CCCS(=O)(=O)N1CC[C@@H](Oc2ccccc2-c2nc(-c3cnccn3)no2)C1 ZINC000575314044 1076220091 /nfs/dbraw/zinc/22/00/91/1076220091.db2.gz BFHNTUBKYFWJSL-CQSZACIVSA-N 0 0 415.475 2.387 50 0 HEAARN COc1ccc(C(=O)N2CC(n3cc(C(=O)NCc4ccccc4)nn3)C2)cc1F ZINC000575552262 1076345253 /nfs/dbraw/zinc/34/52/53/1076345253.db2.gz YAAJTMWMOAEGRE-UHFFFAOYSA-N 0 0 409.421 2.053 50 0 HEAARN CO[C@H]1C(=O)N(C2CCN(C(=O)COCc3ccccc3)CC2)[C@H]1c1ccncc1 ZINC000575555247 1076345900 /nfs/dbraw/zinc/34/59/00/1076345900.db2.gz ZIMPASFIFPQLMJ-FCHUYYIVSA-N 0 0 409.486 2.188 50 0 HEAARN COCCNC(=O)C1(F)CCN(C(=O)NCc2ccc(OC(F)(F)F)cc2)CC1 ZINC000575555467 1076345992 /nfs/dbraw/zinc/34/59/92/1076345992.db2.gz FMPDFJDPLPHUHL-UHFFFAOYSA-N 0 0 421.391 2.362 50 0 HEAARN COc1c(C)cccc1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1 ZINC000000624334 132229159 /nfs/dbraw/zinc/22/91/59/132229159.db2.gz ROGUXGBBWVFTCA-UHFFFAOYSA-N 0 0 403.504 2.338 50 0 HEAARN Cc1ccccc1OCC(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1 ZINC000000815714 132233652 /nfs/dbraw/zinc/23/36/52/132233652.db2.gz OVWYJSCOQBVCMJ-UHFFFAOYSA-N 0 0 403.504 2.094 50 0 HEAARN CCC(CC)C(=O)NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000009569799 132234405 /nfs/dbraw/zinc/23/44/05/132234405.db2.gz CLGYNNNWNGPNQD-UHFFFAOYSA-N 0 0 401.960 2.344 50 0 HEAARN Cc1cccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000009569958 132234414 /nfs/dbraw/zinc/23/44/14/132234414.db2.gz NSSMLYSESSDGMK-UHFFFAOYSA-N 0 0 405.495 2.016 50 0 HEAARN Cc1oc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1N1CCOCC1 ZINC000001033529 132235508 /nfs/dbraw/zinc/23/55/08/132235508.db2.gz PFOKDYIJBDPAHI-UHFFFAOYSA-N 0 0 419.503 2.461 50 0 HEAARN Cc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n3C2)cc1C ZINC000002210429 132249454 /nfs/dbraw/zinc/24/94/54/132249454.db2.gz DNEVECQAKKNPCY-ZCXUNETKSA-N 0 0 424.913 2.386 50 0 HEAARN COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCCc4ccccc43)C2=O)cc1OC ZINC000002629253 132255994 /nfs/dbraw/zinc/25/59/94/132255994.db2.gz NZJLCEPLQLXCAF-HSZRJFAPSA-N 0 0 423.469 2.450 50 0 HEAARN Cc1ccc(N([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000002880656 132258889 /nfs/dbraw/zinc/25/88/89/132258889.db2.gz JECVMUDQOBITBW-SFHVURJKSA-N 0 0 401.532 2.498 50 0 HEAARN COC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1 ZINC000004030227 132269685 /nfs/dbraw/zinc/26/96/85/132269685.db2.gz WKDGGVGXINNBMB-UHFFFAOYSA-N 0 0 405.476 2.384 50 0 HEAARN CC[C@@H](C(=O)N1CCN(c2ccccn2)CC1)n1nc(C)n2c3ccoc3cc2c1=O ZINC000004077410 132270848 /nfs/dbraw/zinc/27/08/48/132270848.db2.gz OZSNTBAZCYEIOE-INIZCTEOSA-N 0 0 420.473 2.246 50 0 HEAARN CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccccc4O)CC3)C2=O)cc1 ZINC000004450912 132277063 /nfs/dbraw/zinc/27/70/63/132277063.db2.gz OEJGIIYVZRNNIT-LJQANCHMSA-N 0 0 423.469 2.023 50 0 HEAARN COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(c2ccccn2)CC1 ZINC000004758830 132288165 /nfs/dbraw/zinc/28/81/65/132288165.db2.gz JQYRNTXZLUSCJB-UHFFFAOYSA-N 0 0 416.503 2.404 50 0 HEAARN CS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 ZINC000004857805 132290858 /nfs/dbraw/zinc/29/08/58/132290858.db2.gz ZMIJRDRLJCMQAQ-UHFFFAOYSA-N 0 0 415.302 2.149 50 0 HEAARN C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1 ZINC000006552945 132311688 /nfs/dbraw/zinc/31/16/88/132311688.db2.gz CMBQUJCYRYNBNG-ZBFHGGJFSA-N 0 0 414.462 2.117 50 0 HEAARN COc1ccc(OC)c(N(C)S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c1 ZINC000006833287 132318292 /nfs/dbraw/zinc/31/82/92/132318292.db2.gz GLZKJHVTSHCRCJ-UHFFFAOYSA-N 0 0 406.460 2.274 50 0 HEAARN CC1CCN(c2ccc3nnc(CCC(=O)NCc4ccc5c(c4)OCO5)n3n2)CC1 ZINC000006867856 132319461 /nfs/dbraw/zinc/31/94/61/132319461.db2.gz WGRCQPBQUXLJQB-UHFFFAOYSA-N 0 0 422.489 2.338 50 0 HEAARN Cc1occc1-c1nnc(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)n1N ZINC000006942671 132321536 /nfs/dbraw/zinc/32/15/36/132321536.db2.gz AWULWBQNNCTDMQ-UHFFFAOYSA-N 0 0 412.475 2.416 50 0 HEAARN O=C(CN1C(=O)CSC1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000007460750 132324644 /nfs/dbraw/zinc/32/46/44/132324644.db2.gz ICYCACVAYBEGGT-UHFFFAOYSA-N 0 0 403.382 2.176 50 0 HEAARN CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)Cc1noc2ccccc12 ZINC000008170984 132328381 /nfs/dbraw/zinc/32/83/81/132328381.db2.gz WUYCDSQPUQTLLY-UHFFFAOYSA-N 0 0 408.458 2.304 50 0 HEAARN C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000008325812 132329575 /nfs/dbraw/zinc/32/95/75/132329575.db2.gz JQOXBUUJAFFRRT-STQMWFEESA-N 0 0 416.507 2.097 50 0 HEAARN Cc1ccc(NC(=O)[C@H]2CC(=O)NC(N3CCN(c4ccc(F)cc4)CC3)=N2)cc1 ZINC000008758248 132333126 /nfs/dbraw/zinc/33/31/26/132333126.db2.gz GAZISBRNEXSTFT-LJQANCHMSA-N 0 0 409.465 2.139 50 0 HEAARN Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CCN(c4ccc(F)cc4)CC3)=N2)cc1 ZINC000008758243 132333134 /nfs/dbraw/zinc/33/31/34/132333134.db2.gz GAZISBRNEXSTFT-IBGZPJMESA-N 0 0 409.465 2.139 50 0 HEAARN O=C(CN1CCN(c2ccccn2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008848712 132333795 /nfs/dbraw/zinc/33/37/95/132333795.db2.gz FNPYBPSHLBNZKJ-LJQANCHMSA-N 0 0 408.502 2.339 50 0 HEAARN CC(C)N1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O ZINC000008974261 132334398 /nfs/dbraw/zinc/33/43/98/132334398.db2.gz ATNAGVJKVSAUAR-YKSBVNFPSA-N 0 0 418.497 2.411 50 0 HEAARN CCOC(=O)N1CCN(c2nc3nccnc3c(Nc3ccc(OC)cc3)n2)CC1 ZINC000009074336 132335484 /nfs/dbraw/zinc/33/54/84/132335484.db2.gz FMJUHCKJOOOKGO-UHFFFAOYSA-N 0 0 409.450 2.451 50 0 HEAARN CCN1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc32)CC1 ZINC000009152478 132336617 /nfs/dbraw/zinc/33/66/17/132336617.db2.gz GSWXVKYJCZUEAP-UHFFFAOYSA-N 0 0 422.514 2.252 50 0 HEAARN C[C@@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000010053694 132344869 /nfs/dbraw/zinc/34/48/69/132344869.db2.gz VKRQBCDGPGJXJU-MRXNPFEDSA-N 0 0 419.572 2.422 50 0 HEAARN COc1ccccc1N1CCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CC1 ZINC000010272960 132345747 /nfs/dbraw/zinc/34/57/47/132345747.db2.gz VOLBQYQGSNNTBG-UHFFFAOYSA-N 0 0 415.515 2.198 50 0 HEAARN O=S(=O)(Cc1ccccc1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1 ZINC000011697742 132349980 /nfs/dbraw/zinc/34/99/80/132349980.db2.gz FFPXPQZUOPPREC-UHFFFAOYSA-N 0 0 410.503 2.267 50 0 HEAARN Cc1ccccc1N1CCN(c2ncccc2CNC(=O)CCC(=O)N(C)C)CC1 ZINC000011934229 132352382 /nfs/dbraw/zinc/35/23/82/132352382.db2.gz FMBQODYWPZVIEU-UHFFFAOYSA-N 0 0 409.534 2.201 50 0 HEAARN COc1cccc(CN2C[C@@H](C(=O)N3CCN(c4cccc(C)n4)CC3)CCC2=O)c1 ZINC000012076202 132353517 /nfs/dbraw/zinc/35/35/17/132353517.db2.gz KXUNYUYFEGKNNE-FQEVSTJZSA-N 0 0 422.529 2.486 50 0 HEAARN CCS(=O)(=O)NCCCOc1ccc(CN2CCN(c3ccccn3)CC2)cc1 ZINC000012244235 132357699 /nfs/dbraw/zinc/35/76/99/132357699.db2.gz OHVVGLKWKAKFEM-UHFFFAOYSA-N 0 0 418.563 2.112 50 0 HEAARN Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000012304466 132358208 /nfs/dbraw/zinc/35/82/08/132358208.db2.gz YPUKLCPFKFEBNI-QFIPXVFZSA-N 0 0 406.530 2.034 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1 ZINC000012342527 132358853 /nfs/dbraw/zinc/35/88/53/132358853.db2.gz CSVDSTGWKYUAEK-UHFFFAOYSA-N 0 0 406.442 2.448 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)c1 ZINC000012342526 132358895 /nfs/dbraw/zinc/35/88/95/132358895.db2.gz UXNQXKXCBRWIKD-UHFFFAOYSA-N 0 0 406.442 2.448 50 0 HEAARN CC(=O)NCCNC(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000012475680 132360958 /nfs/dbraw/zinc/36/09/58/132360958.db2.gz RPBJWJHLXVCXBA-SFHVURJKSA-N 0 0 407.518 2.101 50 0 HEAARN O=C(CNC(=O)c1ccc(Br)o1)N1CCN(c2ccccc2F)CC1 ZINC000012522313 132361689 /nfs/dbraw/zinc/36/16/89/132361689.db2.gz JXIKMXIAJBYLSS-UHFFFAOYSA-N 0 0 410.243 2.260 50 0 HEAARN O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(F)c(F)c1 ZINC000012537193 132362293 /nfs/dbraw/zinc/36/22/93/132362293.db2.gz YYXHBJCMVWOGCD-IBGZPJMESA-N 0 0 417.412 2.030 50 0 HEAARN CCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cn(C)c(=O)n(C)c2=O)cc1 ZINC000012545592 132362821 /nfs/dbraw/zinc/36/28/21/132362821.db2.gz XVXUHEVYPPFXBZ-LJQANCHMSA-N 0 0 406.442 2.254 50 0 HEAARN O=S(=O)(c1ccc(N2CCN(c3ccccc3Cl)CC2)nc1)N1CCOCC1 ZINC000012547108 132362952 /nfs/dbraw/zinc/36/29/52/132362952.db2.gz GTOPADIRTJOQEX-UHFFFAOYSA-N 0 0 422.938 2.083 50 0 HEAARN O=C(CCN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(N2CCOCC2)cc1 ZINC000012557547 132363794 /nfs/dbraw/zinc/36/37/94/132363794.db2.gz UZKKUACCRMPLAW-UHFFFAOYSA-N 0 0 400.479 2.107 50 0 HEAARN CNC(=O)c1nn(CN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc21 ZINC000012562878 132364143 /nfs/dbraw/zinc/36/41/43/132364143.db2.gz PQRQIXDJRCMKML-UHFFFAOYSA-N 0 0 405.502 2.153 50 0 HEAARN COC(=O)c1sccc1S(=O)(=O)N(C)Cc1ccccc1N1CCOCC1 ZINC000012565201 132364473 /nfs/dbraw/zinc/36/44/73/132364473.db2.gz YYFLTRIWHYLWSC-UHFFFAOYSA-N 0 0 410.517 2.192 50 0 HEAARN NC(=O)[C@H]1CN(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)c2ccccc2O1 ZINC000012596520 132364875 /nfs/dbraw/zinc/36/48/75/132364875.db2.gz BIHZTZAURWCXPL-HXUWFJFHSA-N 0 0 422.485 2.050 50 0 HEAARN COc1ccc(C)cc1NC(=O)Cn1c2ccccc2nc(N2CCOCC2)c1=O ZINC000012727709 132366179 /nfs/dbraw/zinc/36/61/79/132366179.db2.gz SCWJVURFQFKAOT-UHFFFAOYSA-N 0 0 408.458 2.189 50 0 HEAARN Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(OC(F)F)cc1 ZINC000012765270 132366775 /nfs/dbraw/zinc/36/67/75/132366775.db2.gz MBTXTZFLKDBMSD-UHFFFAOYSA-N 0 0 408.405 2.088 50 0 HEAARN Cc1ccc(Br)cc1S(=O)(=O)N1C[C@@H](C(N)=O)Oc2ccccc21 ZINC000012879192 132368146 /nfs/dbraw/zinc/36/81/46/132368146.db2.gz HTPWNFYFEVOZOF-AWEZNQCLSA-N 0 0 411.277 2.199 50 0 HEAARN COc1ccccc1N1CCN(C(=O)c2cccc(NS(C)(=O)=O)c2C)CC1 ZINC000013677951 132458747 /nfs/dbraw/zinc/45/87/47/132458747.db2.gz XKWSLOGLBBFDAI-UHFFFAOYSA-N 0 0 403.504 2.338 50 0 HEAARN Cc1noc(C)c1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000015580222 132461722 /nfs/dbraw/zinc/46/17/22/132461722.db2.gz WJJCHLGRNDLYPH-UHFFFAOYSA-N 0 0 413.865 2.453 50 0 HEAARN Cc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)NC(C)C)cc32)c1 ZINC000020933430 132471625 /nfs/dbraw/zinc/47/16/25/132471625.db2.gz PBSJUWYHNDDKPA-UHFFFAOYSA-N 0 0 417.487 2.046 50 0 HEAARN Cc1cc2nc(C)c(=O)n(CCC(=O)N3CCN(c4ccccn4)CC3)c2cc1C ZINC000033005557 132499712 /nfs/dbraw/zinc/49/97/12/132499712.db2.gz OVHHUYNFQKFWKY-UHFFFAOYSA-N 0 0 405.502 2.456 50 0 HEAARN COC(=O)CN1CCN(c2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)CC1 ZINC000035378150 132801404 /nfs/dbraw/zinc/80/14/04/132801404.db2.gz VLIAGTJJGRFRIZ-UHFFFAOYSA-N 0 0 424.526 2.231 50 0 HEAARN CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CCCN(C(=O)N3CCCC3)C2)cc1 ZINC000032922208 518359105 /nfs/dbraw/zinc/35/91/05/518359105.db2.gz HMKXNLZWCJWOSM-QGZVFWFLSA-N 0 0 401.463 2.299 50 0 HEAARN CC(C)(C)C(=O)Nc1cccc(NC(=O)CNC2=NS(=O)(=O)c3ccccc32)c1 ZINC000032906972 518591002 /nfs/dbraw/zinc/59/10/02/518591002.db2.gz XCCJVBJFFKOLJB-UHFFFAOYSA-N 0 0 414.487 2.348 50 0 HEAARN CC(C)(CNC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)N1CCOCC1 ZINC000032794857 519259521 /nfs/dbraw/zinc/25/95/21/519259521.db2.gz AJUNCFKKKCRFNT-AWEZNQCLSA-N 0 0 424.339 2.029 50 0 HEAARN CC(C)Cc1nnc(NC(=O)CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)s1 ZINC000072325174 519467532 /nfs/dbraw/zinc/46/75/32/519467532.db2.gz FYLCQTPLHAPSRB-HNNXBMFYSA-N 0 0 413.503 2.327 50 0 biogenic HEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCc3ccco3)CC2)cc1 ZINC000032974023 519730714 /nfs/dbraw/zinc/73/07/14/519730714.db2.gz MZUSAHYNMGAPEG-UHFFFAOYSA-N 0 0 419.503 2.345 50 0 HEAARN CC(C)NS(=O)(=O)Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCC3)cc1 ZINC000032855751 519731312 /nfs/dbraw/zinc/73/13/12/519731312.db2.gz BPZFAEOVAFEUDT-UHFFFAOYSA-N 0 0 422.572 2.482 50 0 HEAARN CC(=O)Nc1cccc(NC(=O)COc2coc(CN3CCSCC3)cc2=O)c1 ZINC000044916540 519741949 /nfs/dbraw/zinc/74/19/49/519741949.db2.gz OTHBLRXPJHNYGH-UHFFFAOYSA-N 0 0 417.487 2.165 50 0 HEAARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCN(C)c1ccccc1 ZINC000032845543 519799439 /nfs/dbraw/zinc/79/94/39/519799439.db2.gz UDUXQWXSYLNLBY-LJQANCHMSA-N 0 0 407.511 2.381 50 0 HEAARN CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000032100232 519819283 /nfs/dbraw/zinc/81/92/83/519819283.db2.gz WDTJWBDRUMOLPU-RISCZKNCSA-N 0 0 422.334 2.443 50 0 HEAARN CC(C)n1c(SCC(=O)NCCCN2CCCC2=O)nc2ccccc2c1=O ZINC000032946976 519922276 /nfs/dbraw/zinc/92/22/76/519922276.db2.gz PDRGXZOLLVZFAG-UHFFFAOYSA-N 0 0 402.520 2.198 50 0 HEAARN CCCS(=O)(=O)N1CCC(NC(=O)c2cc(Br)ccc2O)CC1 ZINC000032736965 520517919 /nfs/dbraw/zinc/51/79/19/520517919.db2.gz NQLUVDPDDQNTSN-UHFFFAOYSA-N 0 0 405.314 2.089 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1 ZINC000032910131 520789852 /nfs/dbraw/zinc/78/98/52/520789852.db2.gz ZUQAMSYHHDOXSN-UHFFFAOYSA-N 0 0 418.302 2.464 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCC3CCCC3)c2c1 ZINC000031985890 520809053 /nfs/dbraw/zinc/80/90/53/520809053.db2.gz AXNJOFAZVHBPHX-UHFFFAOYSA-N 0 0 405.520 2.479 50 0 HEAARN CCOC(=O)Oc1c(OC)cc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1OC ZINC000045960997 520998106 /nfs/dbraw/zinc/99/81/06/520998106.db2.gz RFVNNIYOSQJXIY-UHFFFAOYSA-N 0 0 413.390 2.467 50 0 HEAARN CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000025499923 521456431 /nfs/dbraw/zinc/45/64/31/521456431.db2.gz NFVLKFQKNKQLTN-UHFFFAOYSA-N 0 0 421.457 2.199 50 0 HEAARN COC(=O)c1ccc(NC(=O)CCn2cnc3cc(OC)c(OC)cc3c2=O)cc1 ZINC000032124046 522090224 /nfs/dbraw/zinc/09/02/24/522090224.db2.gz KPCQRQNEOUURBJ-UHFFFAOYSA-N 0 0 411.414 2.229 50 0 biogenic HEAARN COC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc(C)ccc3OC)CC2)cc1 ZINC000015358481 522151054 /nfs/dbraw/zinc/15/10/54/522151054.db2.gz QLYXTVIYEKQETE-UHFFFAOYSA-N 0 0 418.515 2.297 50 0 HEAARN CC[C@H](CO)NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)Cc2ccccc2)c1 ZINC000032719921 522225385 /nfs/dbraw/zinc/22/53/85/522225385.db2.gz XUJZGFKTRBVVNY-QGZVFWFLSA-N 0 0 406.504 2.017 50 0 HEAARN COC(=O)c1cccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000032092658 522229258 /nfs/dbraw/zinc/22/92/58/522229258.db2.gz WUBMTRZYSWIQBB-UHFFFAOYSA-N 0 0 421.450 2.151 50 0 HEAARN CNS(=O)(=O)c1cc(C(=O)NCc2cccnc2Oc2cccc(F)c2)n(C)c1 ZINC000043050289 522263944 /nfs/dbraw/zinc/26/39/44/522263944.db2.gz WILWRYJGKRUPQG-UHFFFAOYSA-N 0 0 418.450 2.190 50 0 HEAARN CNS(=O)(=O)c1cccc(C(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)c1 ZINC000032787174 522302951 /nfs/dbraw/zinc/30/29/51/522302951.db2.gz ATAVJRTWCBKTKP-UHFFFAOYSA-N 0 0 415.393 2.139 50 0 HEAARN COC(=O)c1ccoc1COC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C ZINC000032894863 522303336 /nfs/dbraw/zinc/30/33/36/522303336.db2.gz XEULDBIXBQCISN-QGZVFWFLSA-N 0 0 409.460 2.421 50 0 HEAARN CN(CCC(=O)N1CCN(c2ccccn2)CC1)CC(=O)Nc1ccccc1Cl ZINC000032776720 522674689 /nfs/dbraw/zinc/67/46/89/522674689.db2.gz FLADRKJGHMABSV-UHFFFAOYSA-N 0 0 415.925 2.344 50 0 HEAARN COC(=O)CNS(=O)(=O)c1ccc(NC(=O)c2cc(SC)ccc2C)cc1 ZINC000032906389 523207585 /nfs/dbraw/zinc/20/75/85/523207585.db2.gz YRMODLZWAYDSJV-UHFFFAOYSA-N 0 0 408.501 2.421 50 0 HEAARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(C3CC3)C2)c1 ZINC000032727175 523651734 /nfs/dbraw/zinc/65/17/34/523651734.db2.gz KWBDRKSRDDHHIT-HNNXBMFYSA-N 0 0 413.499 2.461 50 0 HEAARN CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)NCCCN3CCOCC3)c12 ZINC000020546617 523742308 /nfs/dbraw/zinc/74/23/08/523742308.db2.gz AADUQJRYRNECME-INIZCTEOSA-N 0 0 402.491 2.270 50 0 HEAARN COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000032916330 523805677 /nfs/dbraw/zinc/80/56/77/523805677.db2.gz KAURHAOEXALGTQ-KPFFTGBYSA-N 0 0 403.498 2.280 50 0 HEAARN CN(C(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)C1CCCCC1 ZINC000040477992 523858066 /nfs/dbraw/zinc/85/80/66/523858066.db2.gz QIVSSJBFJIBFBU-UHFFFAOYSA-N 0 0 414.897 2.481 50 0 HEAARN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N1Cc2ccccc2C1=O ZINC000032124134 523908967 /nfs/dbraw/zinc/90/89/67/523908967.db2.gz SHSRDVAAMUKXAD-XOBRGWDASA-N 0 0 405.454 2.413 50 0 biogenic HEAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O ZINC000032102348 523910777 /nfs/dbraw/zinc/91/07/77/523910777.db2.gz KPJOCNIQUVHERJ-IBGZPJMESA-N 0 0 408.454 2.453 50 0 HEAARN C[C@@H](C(=O)N1CCN(c2ccccc2F)CC1)N(c1ccccc1)S(C)(=O)=O ZINC000000916448 524127857 /nfs/dbraw/zinc/12/78/57/524127857.db2.gz ZBBLTSRLQAAUIF-INIZCTEOSA-N 0 0 405.495 2.329 50 0 HEAARN Cc1cc(C)c(NC(=O)CNc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(C)c1 ZINC000040160669 524287725 /nfs/dbraw/zinc/28/77/25/524287725.db2.gz WUTHVCGEAPINHK-UHFFFAOYSA-N 0 0 418.519 2.078 50 0 HEAARN COc1ccccc1Cc1noc(C2CN(S(=O)(=O)c3c(C)noc3C)C2)n1 ZINC000077191397 524517949 /nfs/dbraw/zinc/51/79/49/524517949.db2.gz SHEFTNYXBXPMSU-UHFFFAOYSA-N 0 0 404.448 2.062 50 0 HEAARN COc1ccc(NC(=O)c2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000032094359 524642645 /nfs/dbraw/zinc/64/26/45/524642645.db2.gz SNDJEOXOFSIKIR-INIZCTEOSA-N 0 0 403.460 2.256 50 0 HEAARN COc1ccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000032094357 524644144 /nfs/dbraw/zinc/64/41/44/524644144.db2.gz SNDJEOXOFSIKIR-MRXNPFEDSA-N 0 0 403.460 2.256 50 0 HEAARN COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccc(C(=O)N(C)C)cc3)CC2=O)c1 ZINC000032796283 524844886 /nfs/dbraw/zinc/84/48/86/524844886.db2.gz CXKRXYYWHJNBOO-HNNXBMFYSA-N 0 0 411.458 2.397 50 0 HEAARN COc1ccc(OC)c(NC(=O)Cn2c3ccsc3c(=O)n(C(C)C)c2=O)c1 ZINC000032105956 524856688 /nfs/dbraw/zinc/85/66/88/524856688.db2.gz ORGIHNLXCCECMD-UHFFFAOYSA-N 0 0 403.460 2.462 50 0 HEAARN C[C@H]1NC(C(=O)Nc2cccc(NC(=O)NC3CC3)c2)=NN(c2ccccc2)C1=O ZINC000032939786 525007282 /nfs/dbraw/zinc/00/72/82/525007282.db2.gz GCEIPFZNYPSYPT-CYBMUJFWSA-N 0 0 406.446 2.247 50 0 HEAARN Cc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 ZINC000032795069 525042517 /nfs/dbraw/zinc/04/25/17/525042517.db2.gz NTBZOPMNRQSPRM-IBGZPJMESA-N 0 0 415.515 2.245 50 0 HEAARN Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2cccc(C(N)=O)c2)CC1 ZINC000072437506 525178727 /nfs/dbraw/zinc/17/87/27/525178727.db2.gz GZMWLMHQVNYLTF-UHFFFAOYSA-N 0 0 415.515 2.274 50 0 HEAARN CS(=O)(=O)Nc1ccc(CNC(=O)N2CCN(CCc3ccccc3)CC2)cc1 ZINC000045734007 525219543 /nfs/dbraw/zinc/21/95/43/525219543.db2.gz LTWIJGJERPQHRX-UHFFFAOYSA-N 0 0 416.547 2.128 50 0 HEAARN COc1ccc([C@@H]2CCCN2C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)cc1OC ZINC000032770904 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COc1ccc(OCC(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000019842010 558294365 /nfs/dbraw/zinc/29/43/65/558294365.db2.gz JKOSNJGJRVYMHE-UHFFFAOYSA-N 0 0 400.475 2.436 50 0 HEAARN O=C(NCc1ccccc1)[C@@H]1CC12CCN(C(=O)c1ccc3c(c1)no[n+]3[O-])CC2 ZINC000011880406 558294793 /nfs/dbraw/zinc/29/47/93/558294793.db2.gz QHEGLURTLIYNHB-KRWDZBQOSA-N 0 0 406.442 2.020 50 0 HEAARN Cc1cc(CN(C)Cc2cnc(S(=O)(=O)CC3CC3)n2C[C@H]2CCCO2)on1 ZINC000019850845 558295647 /nfs/dbraw/zinc/29/56/47/558295647.db2.gz XSNCPTAPGQEJIJ-QGZVFWFLSA-N 0 0 408.524 2.174 50 0 HEAARN CC(C)Cc1cc(C(=O)N2CCC3(C[C@@H]3C(=O)N3C[C@@H](C)O[C@@H](C)C3)CC2)[nH]n1 ZINC000011912162 558297164 /nfs/dbraw/zinc/29/71/64/558297164.db2.gz KIOHGCCKXZFHQL-SOLBZPMBSA-N 0 0 402.539 2.486 50 0 HEAARN COCCn1c(CN(C)Cc2c(C)n[nH]c2C)cnc1S(=O)(=O)CCC(C)C ZINC000011933284 558297925 /nfs/dbraw/zinc/29/79/25/558297925.db2.gz HMCDQWRRHQRAAX-UHFFFAOYSA-N 0 0 411.572 2.321 50 0 HEAARN O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 ZINC000019868286 558299326 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HEAARN COC(=O)[C@@H]1CCCCN1C(=O)CCc1nnc(CCc2cccc(OC)c2)o1 ZINC000012197553 558350238 /nfs/dbraw/zinc/35/02/38/558350238.db2.gz QUXQJSRIQSECAY-KRWDZBQOSA-N 0 0 401.463 2.350 50 0 HEAARN CC(=O)NCCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(-n2nc(C)cc2C)cc1 ZINC000012203227 558351949 /nfs/dbraw/zinc/35/19/49/558351949.db2.gz WJRUIJXCULEVMO-FQEVSTJZSA-N 0 0 411.506 2.335 50 0 HEAARN COc1ccccc1NC(=O)Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21 ZINC000020274989 558353351 /nfs/dbraw/zinc/35/33/51/558353351.db2.gz GKSFTEXKDJURLM-UHFFFAOYSA-N 0 0 421.453 2.121 50 0 HEAARN COC[C@@H](C)NC(=O)c1sc2ncnc(NCCCN3CCCC3=O)c2c1C ZINC000012219014 558354828 /nfs/dbraw/zinc/35/48/28/558354828.db2.gz SYUGZKCFWPFDBN-GFCCVEGCSA-N 0 0 405.524 2.189 50 0 HEAARN Cc1c(Br)c(=O)oc2c(C)c(OCC(=O)N3CCN(C)CC3)ccc12 ZINC000020412129 558360858 /nfs/dbraw/zinc/36/08/58/558360858.db2.gz LJSSYXJQFATZCS-UHFFFAOYSA-N 0 0 409.280 2.325 50 0 HEAARN O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cn(Cc2ccccc2F)nn1 ZINC000012302652 558372419 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COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3c[nH]c4ccccc43)CC2=O)c1 ZINC000020732021 558406790 /nfs/dbraw/zinc/40/67/90/558406790.db2.gz LGHCAIJVPVMLJS-OAHLLOKOSA-N 0 0 420.469 2.076 50 0 HEAARN OCCN1CN=C2N[C@H](c3cc(Cl)ccc3F)n3c4ccccc4nc3N2C1 ZINC000020732174 558406844 /nfs/dbraw/zinc/40/68/44/558406844.db2.gz UUXRPTLPFSXWRD-KRWDZBQOSA-N 0 0 400.845 2.364 50 0 HEAARN COc1ccc(N2C[C@H](C(=O)NCCNC(=O)c3cccc4[nH]ccc43)CC2=O)cc1 ZINC000020744395 558409092 /nfs/dbraw/zinc/40/90/92/558409092.db2.gz LRQMOJWUGLBYTE-OAHLLOKOSA-N 0 0 420.469 2.076 50 0 HEAARN CCOC(=O)[C@](Nc1ccccn1)(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000020841148 558417257 /nfs/dbraw/zinc/41/72/57/558417257.db2.gz UVTUUQPIAPHRJJ-HNNXBMFYSA-N 0 0 403.382 2.294 50 0 HEAARN CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(C(=O)c2cnn3cccnc23)C1 ZINC000012460242 558419035 /nfs/dbraw/zinc/41/90/35/558419035.db2.gz OKMQYYFNPWBCRP-GOSISDBHSA-N 0 0 420.517 2.458 50 0 HEAARN COc1ccccc1N1CCN(Cc2cnc(S(C)(=O)=O)n2CC(C)C)CC1 ZINC000020906577 558421128 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HEAARN CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(c2cnccn2)CC1 ZINC000020996617 558427180 /nfs/dbraw/zinc/42/71/80/558427180.db2.gz JZWINBJBDQVNET-UHFFFAOYSA-N 0 0 407.522 2.319 50 0 HEAARN O=C(NCc1nc(-c2cccnc2)no1)[C@H]1CCC(=O)N(Cc2cccc(F)c2)C1 ZINC000012584191 558433684 /nfs/dbraw/zinc/43/36/84/558433684.db2.gz AKZUHLVUUYXSDD-INIZCTEOSA-N 0 0 409.421 2.326 50 0 HEAARN CCOC(=O)N1CCC(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3F)C2)CC1 ZINC000012588199 558434847 /nfs/dbraw/zinc/43/48/47/558434847.db2.gz BMLAYLPPURGGFU-MRXNPFEDSA-N 0 0 405.470 2.301 50 0 HEAARN O=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)NCc1ccc(Cl)cc1 ZINC000004351921 558435719 /nfs/dbraw/zinc/43/57/19/558435719.db2.gz QCWIYPNCFIEWBJ-UHFFFAOYSA-N 0 0 400.818 2.467 50 0 HEAARN COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C(=O)[C@@H]3CCCO3)CC2)c1 ZINC000012593503 558436612 /nfs/dbraw/zinc/43/66/12/558436612.db2.gz LRJDLLBXFKSBDI-IBGZPJMESA-N 0 0 402.491 2.480 50 0 HEAARN Cc1cc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc(S(N)(=O)=O)c1C ZINC000021485659 558439526 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O=C1C[C@@H](N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000018250447 558834807 /nfs/dbraw/zinc/83/48/07/558834807.db2.gz RQVUQCKIAQCXJE-OAHLLOKOSA-N 0 0 406.273 2.238 50 0 HEAARN CCn1c2ccc(S(N)(=O)=O)cc2nc1S[C@@H](C)C(=O)Nc1cc(C)no1 ZINC000010643813 558836497 /nfs/dbraw/zinc/83/64/97/558836497.db2.gz PTOQJRBSBIXIMP-JTQLQIEISA-N 0 0 409.493 2.119 50 0 HEAARN O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)NCc1cccs1 ZINC000046005234 558838596 /nfs/dbraw/zinc/83/85/96/558838596.db2.gz HRQNUUCBXAZKFN-UHFFFAOYSA-N 0 0 408.439 2.270 50 0 HEAARN C[C@@H](CC(=O)NCc1ccco1)Cc1nnc2c(=O)n(-c3cccc(F)c3)ccn12 ZINC000046005434 558838666 /nfs/dbraw/zinc/83/86/66/558838666.db2.gz VKQISQOVRNFSBC-CQSZACIVSA-N 0 0 409.421 2.497 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1F ZINC000019200195 558847420 /nfs/dbraw/zinc/84/74/20/558847420.db2.gz LNFLMHMLDFTHOR-UHFFFAOYSA-N 0 0 408.451 2.070 50 0 HEAARN CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1 ZINC000033027039 558848507 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CNC(=O)COc1ccccc1-c1cnn(CC(=O)Nc2nn(C)c3ccccc23)c1 ZINC000055182689 558874967 /nfs/dbraw/zinc/87/49/67/558874967.db2.gz NCTNBDMQVRHXCT-UHFFFAOYSA-N 0 0 418.457 2.200 50 0 HEAARN Cc1cccc(-c2noc(CN(C)C(=O)CNS(=O)(=O)c3cccs3)n2)c1 ZINC000055253395 558877559 /nfs/dbraw/zinc/87/75/59/558877559.db2.gz FPTIVXCNJBWQIY-UHFFFAOYSA-N 0 0 406.489 2.043 50 0 HEAARN CN1CCN(C(=O)c2cc3c(nc4ccccn4c3=O)n2Cc2ccccc2)CC1 ZINC000055565719 558882572 /nfs/dbraw/zinc/88/25/72/558882572.db2.gz JLXTWDAHSPQXQM-UHFFFAOYSA-N 0 0 401.470 2.085 50 0 HEAARN CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NC[C@H]2CCCO2)c1 ZINC000004675183 558886940 /nfs/dbraw/zinc/88/69/40/558886940.db2.gz TVEGMKAETPLACN-QGZVFWFLSA-N 0 0 409.442 2.375 50 0 HEAARN Cc1csc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)n1 ZINC000004682394 558894482 /nfs/dbraw/zinc/89/44/82/558894482.db2.gz DTDPZKOOGDOCJF-UHFFFAOYSA-N 0 0 402.505 2.241 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1 ZINC000004682048 558894914 /nfs/dbraw/zinc/89/49/14/558894914.db2.gz SNNGELBAWDLAIZ-UHFFFAOYSA-N 0 0 404.488 2.306 50 0 HEAARN Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1cccc(CS(N)(=O)=O)c1 ZINC000058023229 558896042 /nfs/dbraw/zinc/89/60/42/558896042.db2.gz QOSAELDPXWAHRH-UHFFFAOYSA-N 0 0 412.471 2.099 50 0 HEAARN O=C(Nc1nncs1)C1CCN(Cc2nc(COc3ccc(F)cc3)no2)CC1 ZINC000058130564 558900351 /nfs/dbraw/zinc/90/03/51/558900351.db2.gz GOTRWYVOUFPUCA-UHFFFAOYSA-N 0 0 418.454 2.490 50 0 HEAARN O=C(NCCNS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)OCCCO2 ZINC000058146099 558902154 /nfs/dbraw/zinc/90/21/54/558902154.db2.gz CZYTWRRCCFWHLO-UHFFFAOYSA-N 0 0 405.476 2.089 50 0 HEAARN Cc1ccc(CNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)o1 ZINC000033170012 558903303 /nfs/dbraw/zinc/90/33/03/558903303.db2.gz JXJRSIMIFXLMLK-UHFFFAOYSA-N 0 0 416.459 2.353 50 0 HEAARN C[C@@H](NC(=O)CS(=O)(=O)c1nnc(C(F)(F)F)n1C)c1cccc(Cl)c1 ZINC000058158017 558903665 /nfs/dbraw/zinc/90/36/65/558903665.db2.gz RYFBBILAPLEBAM-MRVPVSSYSA-N 0 0 410.805 2.138 50 0 HEAARN O=C(C[S@@](=O)Cc1ccc(F)cc1Cl)N1CCN(C(=O)c2ccco2)CC1 ZINC000058159911 558904882 /nfs/dbraw/zinc/90/48/82/558904882.db2.gz QTHAQZXWMBKTBG-HHHXNRCGSA-N 0 0 412.870 2.305 50 0 HEAARN O=C(C[C@H]1C(=O)OC[C@H]2CCCCN21)Nc1ccc(I)cc1 ZINC000058160526 558905033 /nfs/dbraw/zinc/90/50/33/558905033.db2.gz IGNIAFHNLCEPTI-KGLIPLIRSA-N 0 0 414.243 2.400 50 0 HEAARN Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2 ZINC000033194237 558906851 /nfs/dbraw/zinc/90/68/51/558906851.db2.gz XEXFONLELRDOPC-UHFFFAOYSA-N 0 0 400.826 2.297 50 0 HEAARN CCCn1c(N)c(C(=O)CN(C)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O ZINC000058167720 558907518 /nfs/dbraw/zinc/90/75/18/558907518.db2.gz JHSOPARWYZPCNJ-UHFFFAOYSA-N 0 0 406.486 2.433 50 0 HEAARN CCOC(=O)C1=C(CN(C)Cc2ccc(OC(F)F)c(OC)c2)NC(=O)N[C@@H]1C ZINC000058169413 558907907 /nfs/dbraw/zinc/90/79/07/558907907.db2.gz AZAHREYQCIHJCR-LLVKDONJSA-N 0 0 413.421 2.247 50 0 HEAARN O=C(CN1CCNC(=O)C1)Nc1cc(-c2ccc3c(c2)CCC3)nn1-c1ccccc1 ZINC000058172393 558908346 /nfs/dbraw/zinc/90/83/46/558908346.db2.gz DCJVYJAZCNOQLR-UHFFFAOYSA-N 0 0 415.497 2.398 50 0 HEAARN COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2 ZINC000004702414 558910096 /nfs/dbraw/zinc/91/00/96/558910096.db2.gz BHJYQXRYNDTLHD-CHHVJCJISA-N 0 0 409.398 2.264 50 0 HEAARN CCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccccc2C)n1)c1ccc(OC)cc1 ZINC000004718125 558915993 /nfs/dbraw/zinc/91/59/93/558915993.db2.gz QKNHMIWVSUPZTB-LJQANCHMSA-N 0 0 423.473 2.468 50 0 HEAARN Cc1nc(CN2CCN(C(=O)Nc3cccc(Cn4cccnc4=O)c3)CC2)cs1 ZINC000058309772 558918712 /nfs/dbraw/zinc/91/87/12/558918712.db2.gz JDNULPDHWKWSIU-UHFFFAOYSA-N 0 0 424.530 2.406 50 0 HEAARN CN1C(=O)c2cc(C(=O)NC3CCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000033249924 558918833 /nfs/dbraw/zinc/91/88/33/558918833.db2.gz BCMJWOZIJIVHFX-QFIPXVFZSA-N 0 0 415.538 2.239 50 0 HEAARN CCOCCC[N@H+](C)C1CCN(c2ccc(C(=O)[O-])cc2NS(C)(=O)=O)CC1 ZINC000033254049 558922465 /nfs/dbraw/zinc/92/24/65/558922465.db2.gz MWJSQJLLQOTQPA-UHFFFAOYSA-N 0 0 413.540 2.084 50 0 HEAARN COc1cc(CN2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc(OC)c1O ZINC000019567325 558926662 /nfs/dbraw/zinc/92/66/62/558926662.db2.gz ZQFGPOKFIAHAOK-UHFFFAOYSA-N 0 0 416.474 2.385 50 0 HEAARN COc1ccc(NC(=O)N2CCN(c3cc(-n4ccc(C)n4)ncn3)CC2)c(OC)c1 ZINC000072117531 558927581 /nfs/dbraw/zinc/92/75/81/558927581.db2.gz FLTKAXQKSCPMEM-UHFFFAOYSA-N 0 0 423.477 2.342 50 0 HEAARN O=C(C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NC1CCOCC1 ZINC000072170141 558930539 /nfs/dbraw/zinc/93/05/39/558930539.db2.gz QKZYSKWSQDOSFX-QFIPXVFZSA-N 0 0 423.513 2.465 50 0 HEAARN C[C@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-c4cc[nH]n4)o3)C2)C1 ZINC000033262306 558932550 /nfs/dbraw/zinc/93/25/50/558932550.db2.gz AAXBCVPGQZFTRN-LSDHHAIUSA-N 0 0 406.508 2.329 50 0 HEAARN C[C@@H]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-c4cc[nH]n4)o3)C2)C1 ZINC000033262307 558932612 /nfs/dbraw/zinc/93/26/12/558932612.db2.gz AAXBCVPGQZFTRN-CABCVRRESA-N 0 0 406.508 2.329 50 0 HEAARN COc1ccc(NC(=O)COc2coc(CN3CCOCC3)cc2=O)cc1Cl ZINC000072401532 558936162 /nfs/dbraw/zinc/93/61/62/558936162.db2.gz FNBMJWRTXDDCCL-UHFFFAOYSA-N 0 0 408.838 2.152 50 0 HEAARN CN(C[C@@H](O)COCc1ccccc1)C(=O)Nc1cccc(Cn2cccnc2=O)c1 ZINC000060103569 558940975 /nfs/dbraw/zinc/94/09/75/558940975.db2.gz GSQVCBGXNYMQOX-OAQYLSRUSA-N 0 0 422.485 2.333 50 0 HEAARN CCn1ccnc1CNC(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1 ZINC000019609140 558946900 /nfs/dbraw/zinc/94/69/00/558946900.db2.gz FOSCEKZUYFSUOK-UHFFFAOYSA-N 0 0 408.506 2.139 50 0 HEAARN CCOC(=O)c1noc2nc(C)n([C@H](C)C(=O)Nc3cccc(OC)c3)c(=O)c21 ZINC000033059554 558953297 /nfs/dbraw/zinc/95/32/97/558953297.db2.gz KAUFUVGEILINBK-SNVBAGLBSA-N 0 0 400.391 2.078 50 0 HEAARN COC(=O)c1sccc1NC(=O)C[C@@H](C[N@H+](C)Cc1c(C)nn(C)c1C)C(=O)[O-] ZINC000072403301 558962162 /nfs/dbraw/zinc/96/21/62/558962162.db2.gz FHNVEXLLNBCOOK-ZDUSSCGKSA-N 0 0 422.507 2.046 50 0 HEAARN O=C(NCCc1ccccc1)[C@@H]1C[C@H](n2cnnn2)CN1C/C=C/c1ccccc1 ZINC000064166229 558962527 /nfs/dbraw/zinc/96/25/27/558962527.db2.gz LUDKHMSPYJHVKU-YKDNIJDTSA-N 0 0 402.502 2.361 50 0 HEAARN Cn1nc(C(=O)N2CCOCC2)c2c1CCN(C(=O)Nc1ccccc1Cl)C2 ZINC000064893700 558966979 /nfs/dbraw/zinc/96/69/79/558966979.db2.gz NDCQWLPQSPEEPH-UHFFFAOYSA-N 0 0 403.870 2.136 50 0 HEAARN Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)cccc1N(C)S(C)(=O)=O ZINC000065365175 558976125 /nfs/dbraw/zinc/97/61/25/558976125.db2.gz XZSCXFMRHNQCQN-UHFFFAOYSA-N 0 0 401.532 2.349 50 0 HEAARN CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCc1ccccc1)C(=O)[C@@H]1CCCCN21 ZINC000021941981 558979368 /nfs/dbraw/zinc/97/93/68/558979368.db2.gz IPIFWSSOTKPDNF-FQEVSTJZSA-N 0 0 420.513 2.410 50 0 HEAARN CCn1c2ccccc2n(CC(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)c(=O)c1=O ZINC000021943907 558979797 /nfs/dbraw/zinc/97/97/97/558979797.db2.gz NOFPQECILKTVTM-SFHVURJKSA-N 0 0 420.513 2.229 50 0 HEAARN CC(C)c1nc2ccccc2n1CCNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O ZINC000334160521 558980051 /nfs/dbraw/zinc/98/00/51/558980051.db2.gz GNWUGDSQKBNJGP-GOSISDBHSA-N 0 0 419.485 2.417 50 0 HEAARN Cc1c(F)cccc1NC(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 ZINC000072437332 558980640 /nfs/dbraw/zinc/98/06/40/558980640.db2.gz VMKSOHWIFATKMH-UHFFFAOYSA-N 0 0 400.458 2.115 50 0 HEAARN Cc1ccn(-c2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)ncn2)n1 ZINC000072441229 558981541 /nfs/dbraw/zinc/98/15/41/558981541.db2.gz CJENNXNUOOTVER-UHFFFAOYSA-N 0 0 421.461 2.096 50 0 HEAARN Cc1ncn(-c2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(C)n2)c1C ZINC000072441485 558981807 /nfs/dbraw/zinc/98/18/07/558981807.db2.gz OPPXAIRRMIOVJV-UHFFFAOYSA-N 0 0 420.473 2.279 50 0 HEAARN O=C([O-])[C@H](CC(=O)Nc1c(Cl)cccc1Cl)[NH2+]CCCN1CCOCC1 ZINC000022997030 558982273 /nfs/dbraw/zinc/98/22/73/558982273.db2.gz PFXGCNUBNFABSB-AWEZNQCLSA-N 0 0 404.294 2.087 50 0 HEAARN CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCC2(c3ccc(F)cc3)CCCC2)C1 ZINC000072446753 558982457 /nfs/dbraw/zinc/98/24/57/558982457.db2.gz JMCQDENRAGYVOR-MRXNPFEDSA-N 0 0 411.543 2.272 50 0 HEAARN COC(=O)c1ccc(CS(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000065970766 558982898 /nfs/dbraw/zinc/98/28/98/558982898.db2.gz WZJZMFLPNZSRPZ-UHFFFAOYSA-N 0 0 412.508 2.292 50 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/nfs/dbraw/zinc/72/42/97/560724297.db2.gz PYTIXWPUXHIPDU-IBGZPJMESA-N 0 0 414.458 2.429 50 0 HEAARN O=C(NCCOc1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000017850113 560729478 /nfs/dbraw/zinc/72/94/78/560729478.db2.gz DNABSRCDEYDDNO-UHFFFAOYSA-N 0 0 413.499 2.043 50 0 HEAARN COC(=O)c1ccc(NC(=O)C(=O)NCc2ccc([C@H](O)c3ccco3)s2)cc1 ZINC000206688053 560729602 /nfs/dbraw/zinc/72/96/02/560729602.db2.gz ZJPXFAWFMZGZSB-QGZVFWFLSA-N 0 0 414.439 2.464 50 0 HEAARN CCn1c(SCC(N)=O)nnc1[C@H](C)NC(=O)c1ccccc1Br ZINC000008783716 560756687 /nfs/dbraw/zinc/75/66/87/560756687.db2.gz GIDWCECWLRHEIA-VIFPVBQESA-N 0 0 412.313 2.129 50 0 HEAARN CCn1c(CC(=O)Nc2cc(C)ccc2C)nnc1SCC(=O)N1CCOCC1 ZINC000009614950 560759966 /nfs/dbraw/zinc/75/99/66/560759966.db2.gz WTQKKVNIDAFQJO-UHFFFAOYSA-N 0 0 417.535 2.047 50 0 HEAARN COCCn1c2ccccc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100872460 560760617 /nfs/dbraw/zinc/76/06/17/560760617.db2.gz PVJWJZPPRSPZLU-VXPUYCOJSA-N 0 0 419.528 2.341 50 0 HEAARN COC(=O)Cn1c2cc3c(cc2s/c1=N\C(=O)COc1ccccc1)OCCO3 ZINC000101035412 560766923 /nfs/dbraw/zinc/76/69/23/560766923.db2.gz ZJMNJUHOKFEANB-MRCUWXFGSA-N 0 0 414.439 2.153 50 0 HEAARN COc1cc2s/c(=N\C(=O)c3ccc(S(C)(=O)=O)cc3)n(C)c2cc1OC ZINC000101042189 560767033 /nfs/dbraw/zinc/76/70/33/560767033.db2.gz CBZODMQTXBGDRZ-HNENSFHCSA-N 0 0 406.485 2.402 50 0 HEAARN C[C@H](OC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)C(=O)N1c2ccccc2C[C@@H]1C ZINC000011672078 560773408 /nfs/dbraw/zinc/77/34/08/560773408.db2.gz LQHYUYRBSDWLPK-UOVPBQLFSA-N 0 0 410.470 2.237 50 0 HEAARN CCOC(=O)N1CCC(NC(=O)COC(=O)COc2ccc3ccccc3c2)CC1 ZINC000018247116 560785451 /nfs/dbraw/zinc/78/54/51/560785451.db2.gz BGDGRDXGVPEGEF-UHFFFAOYSA-N 0 0 414.458 2.499 50 0 HEAARN CCOC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)COC(=O)c1ccccn1 ZINC000005692806 560785930 /nfs/dbraw/zinc/78/59/30/560785930.db2.gz ZIEPETFNZFTZRO-UHFFFAOYSA-N 0 0 419.459 2.126 50 0 HEAARN CCOC(=O)c1cc(-c2ccccn2)nc2c1c(=O)n(C)c(=O)n2Cc1ccccc1 ZINC000005699240 560789690 /nfs/dbraw/zinc/78/96/90/560789690.db2.gz FVBVANOXMULPMH-UHFFFAOYSA-N 0 0 416.437 2.382 50 0 HEAARN COc1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c(OC)c1 ZINC000101340481 560793062 /nfs/dbraw/zinc/79/30/62/560793062.db2.gz ISAPGELEXPYRBC-ZNFSNMQZSA-N 0 0 409.435 2.039 50 0 HEAARN CCOc1ccc([C@@H]2CC(c3c([O-])n(C)c(=S)n(C)c3=O)=NN2C(C)=O)cc1 ZINC000101456318 560795410 /nfs/dbraw/zinc/79/54/10/560795410.db2.gz JTMHSCPUTCKPRL-HNNXBMFYSA-N 0 0 402.476 2.255 50 0 HEAARN CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000102129035 560807956 /nfs/dbraw/zinc/80/79/56/560807956.db2.gz OSHBPDIIEZTSJQ-KKXDTOCCSA-N 0 0 412.442 2.101 50 0 HEAARN CCOC(=O)N1CCC(NC(=O)[C@@H](CC(C)C)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)CC1 ZINC000102396068 560810458 /nfs/dbraw/zinc/81/04/58/560810458.db2.gz KAKPEJOQXWUHDJ-FGTMMUONSA-N 0 0 419.522 2.089 50 0 HEAARN Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCC1 ZINC000013955956 560830773 /nfs/dbraw/zinc/83/07/73/560830773.db2.gz QKDPFMZIQVPNJO-UHFFFAOYSA-N 0 0 405.499 2.078 50 0 HEAARN O=C([C@@H]1[C@@H](c2ccc3c(c2)OCO3)NC(=O)N[C@]1(O)c1cccs1)C(F)(F)F ZINC000103215123 560840310 /nfs/dbraw/zinc/84/03/10/560840310.db2.gz KEGGPBFDMJKGQM-ZENOOKHLSA-N 0 0 414.361 2.424 50 0 HEAARN COCCN1C(=O)[C@H]2[C@H]3C=Cc4ccccc4N3[C@@H](C(=O)c3cccs3)[C@H]2C1=O ZINC000103458158 560842443 /nfs/dbraw/zinc/84/24/43/560842443.db2.gz CSEZIKXGSARMAM-XGXHKWSGSA-N 0 0 408.479 2.463 50 0 HEAARN CCCNC(=O)C1CCN(c2ccc(SCC(=O)NC3CCCC3)nn2)CC1 ZINC000065315271 560846319 /nfs/dbraw/zinc/84/63/19/560846319.db2.gz BRXJFBZXCGCNHB-UHFFFAOYSA-N 0 0 405.568 2.370 50 0 HEAARN COCCN1CC[C@@H](N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000096310667 560848632 /nfs/dbraw/zinc/84/86/32/560848632.db2.gz SZBBADLGMJKZBJ-QGZVFWFLSA-N 0 0 413.440 2.101 50 0 HEAARN Cn1c2c(nc(Cl)n2CC(=O)c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O ZINC000005748948 560869582 /nfs/dbraw/zinc/86/95/82/560869582.db2.gz VERWUGTZSIUIFQ-UHFFFAOYSA-N 0 0 401.637 2.277 50 0 HEAARN CC[C@H](C)[C@@H](C(=O)OCc1cc(=O)n2ccccc2n1)N1C(=O)c2ccccc2C1=O ZINC000018362689 560872499 /nfs/dbraw/zinc/87/24/99/560872499.db2.gz NOHGXIFXGIZXRP-XOBRGWDASA-N 0 0 419.437 2.449 50 0 HEAARN Cc1nn(CC(C)C)c(C)c1CC(=O)O[C@@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000018385152 560876173 /nfs/dbraw/zinc/87/61/73/560876173.db2.gz BGIAVJFXNFBZES-AWEZNQCLSA-N 0 0 413.478 2.438 50 0 HEAARN COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 ZINC000105661800 560876871 /nfs/dbraw/zinc/87/68/71/560876871.db2.gz DZOOMBZZZOKXKM-JQFCIGGWSA-N 0 0 410.492 2.148 50 0 HEAARN CN(Cc1ccc(OC(F)F)cc1)C(=O)NCCCn1nc2n(c1=O)CCCC2 ZINC000047160679 560882927 /nfs/dbraw/zinc/88/29/27/560882927.db2.gz BWOOWUSUEVQGLS-UHFFFAOYSA-N 0 0 409.437 2.214 50 0 HEAARN O=C(NCCC1=CCCCC1)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000012029259 560887385 /nfs/dbraw/zinc/88/73/85/560887385.db2.gz FKAVIMPCBRTXHZ-GOSISDBHSA-N 0 0 411.545 2.268 50 0 HEAARN O=C(NCCn1ncc2c1ncn(Cc1ccc(F)cc1)c2=O)c1ccc(F)cc1 ZINC000012071700 560888430 /nfs/dbraw/zinc/88/84/30/560888430.db2.gz MFMMGMVHYRXFLB-UHFFFAOYSA-N 0 0 409.396 2.350 50 0 HEAARN O=C(Cc1ccc(F)cc1)NCCn1ncc2c1ncn(Cc1ccc(F)cc1)c2=O ZINC000012071755 560888455 /nfs/dbraw/zinc/88/84/55/560888455.db2.gz CMHYJYMPOJUCLB-UHFFFAOYSA-N 0 0 423.423 2.278 50 0 HEAARN CCNC(=O)NC(=O)CSc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1 ZINC000012163346 560890564 /nfs/dbraw/zinc/89/05/64/560890564.db2.gz LUKAQYMWSPLGMO-CYBMUJFWSA-N 0 0 406.512 2.094 50 0 HEAARN O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCc1ccc(N2CCOCC2)nc1 ZINC000012225399 560894311 /nfs/dbraw/zinc/89/43/11/560894311.db2.gz AJVCWUKBUNRXFV-UHFFFAOYSA-N 0 0 403.866 2.202 50 0 HEAARN CCC(=O)Nc1ccc(S(=O)(=O)NC[C@H](O)c2ccc(OC)c(OC)c2)c(C)c1 ZINC000211088796 560894736 /nfs/dbraw/zinc/89/47/36/560894736.db2.gz AZHLSYZTCITUQP-INIZCTEOSA-N 0 0 422.503 2.373 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)Cn2nc(C)c3cnn(-c4ccccc4)c3c2=O)cc1 ZINC000012227963 560895517 /nfs/dbraw/zinc/89/55/17/560895517.db2.gz KNRYPYFAHUTVQC-UHFFFAOYSA-N 0 0 416.441 2.488 50 0 HEAARN COc1ccccc1C(=O)N[C@H](C(=O)O[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1)C(C)C ZINC000108879748 568419761 /nfs/dbraw/zinc/41/97/61/568419761.db2.gz WUYPDOFCSYACHK-NNFUDEMPSA-N 0 0 420.506 2.017 50 0 HEAARN O=C(CSc1nc2c(nc[nH]c2=O)n1C[C@@H]1CCCO1)Nc1cccc(F)c1 ZINC000046031471 568424544 /nfs/dbraw/zinc/42/45/44/568424544.db2.gz VFQVFDPXMUKAIG-ZDUSSCGKSA-N 0 0 403.439 2.169 50 0 HEAARN CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C)C(=O)N[C@@H]2CCOc3ccccc32)cc1 ZINC000047661849 568430757 /nfs/dbraw/zinc/43/07/57/568430757.db2.gz CLEHTGAGUPSXHY-SCLBCKFNSA-N 0 0 402.472 2.447 50 0 HEAARN Cn1ccnc1C(=O)c1ccc(NC(=O)NCc2ccnc(N3CCOCC3)c2)cc1 ZINC000048290377 568435274 /nfs/dbraw/zinc/43/52/74/568435274.db2.gz ZSLNSYQMEPYFCV-UHFFFAOYSA-N 0 0 420.473 2.204 50 0 HEAARN COc1ccc(Oc2cc(CNS(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)ccn2)cc1 ZINC000048279507 568435907 /nfs/dbraw/zinc/43/59/07/568435907.db2.gz QQWAXNRWILBHIQ-HUUCEWRRSA-N 0 0 407.492 2.326 50 0 HEAARN Cn1cnnc1[C@@H]1CCCN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)C1 ZINC000048280292 568435912 /nfs/dbraw/zinc/43/59/12/568435912.db2.gz FDYJYYXDGBREBL-GFCCVEGCSA-N 0 0 405.384 2.434 50 0 HEAARN Cc1ccc(OCCN(C)C(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C2CC2)cc1 ZINC000048314418 568437929 /nfs/dbraw/zinc/43/79/29/568437929.db2.gz JKBNTDYMSIKNGT-JOCHJYFZSA-N 0 0 421.497 2.308 50 0 HEAARN COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)[C@H]1Oc2ccccc2O[C@H]1C ZINC000048325594 568438667 /nfs/dbraw/zinc/43/86/67/568438667.db2.gz SLFZZYIYSVKAAT-XOBRGWDASA-N 0 0 412.442 2.477 50 0 HEAARN CN(C(=O)CCc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000048333148 568439414 /nfs/dbraw/zinc/43/94/14/568439414.db2.gz APHAEBGMQNPHTR-UHFFFAOYSA-N 0 0 412.877 2.416 50 0 HEAARN CC(C)(C)NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O ZINC000049006650 568444884 /nfs/dbraw/zinc/44/48/84/568444884.db2.gz XAJSEYXKLQTJBB-UHFFFAOYSA-N 0 0 410.409 2.267 50 0 HEAARN COc1nn(C)cc1C(=O)N1CCC[C@H](C(=O)Nc2nc3c(s2)CCCC3)C1 ZINC000049030516 568445819 /nfs/dbraw/zinc/44/58/19/568445819.db2.gz FSHCFZZNZMHOIO-LBPRGKRZSA-N 0 0 403.508 2.255 50 0 HEAARN CCCN(C)c1nccn2c(=O)n(CC(=O)Nc3ccc(Br)cc3)nc12 ZINC000049400380 568447624 /nfs/dbraw/zinc/44/76/24/568447624.db2.gz OWQJZZWNXHJPPI-UHFFFAOYSA-N 0 0 419.283 2.138 50 0 HEAARN COc1ccc(NC(=O)c2cnc(N3CCN(c4ccccn4)CC3)nc2N)cc1 ZINC000049401564 568447858 /nfs/dbraw/zinc/44/78/58/568447858.db2.gz NGLHLFVDUBHOIF-UHFFFAOYSA-N 0 0 405.462 2.041 50 0 HEAARN COc1cccc(CNC(=O)Cn2cnc3c(-c4ccncc4)nsc3c2=O)c1 ZINC000049401672 568447915 /nfs/dbraw/zinc/44/79/15/568447915.db2.gz LYNOOBGECZGIQW-UHFFFAOYSA-N 0 0 407.455 2.240 50 0 HEAARN CC(=O)Nc1ccc(NC(=O)Cn2nc3cc(-c4ccccc4)nc(C)n3c2=O)cc1 ZINC000049407141 568449149 /nfs/dbraw/zinc/44/91/49/568449149.db2.gz DIJVGWGCRZKCFZ-UHFFFAOYSA-N 0 0 416.441 2.464 50 0 HEAARN CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCC4(CC3)OCCO4)c2)nc1 ZINC000049407516 568449161 /nfs/dbraw/zinc/44/91/61/568449161.db2.gz UCGDBOOVEMQADO-UHFFFAOYSA-N 0 0 413.478 2.231 50 0 biogenic HEAARN CC1CCN(S(=O)(=O)c2cccn(CC(=O)NCCC3=CCCCC3)c2=O)CC1 ZINC000049409171 568449537 /nfs/dbraw/zinc/44/95/37/568449537.db2.gz JLGGVEBOQASMJB-UHFFFAOYSA-N 0 0 421.563 2.276 50 0 HEAARN Cc1ccccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O ZINC000049409200 568449560 /nfs/dbraw/zinc/44/95/60/568449560.db2.gz LGLJNKAIDTZRHX-UHFFFAOYSA-N 0 0 403.504 2.360 50 0 HEAARN O=C(NCc1ccc(F)cc1Cl)c1cn(-c2cc(N3CCOCC3)ncn2)cn1 ZINC000049411284 568450073 /nfs/dbraw/zinc/45/00/73/568450073.db2.gz CMECIQLQNCUCHM-UHFFFAOYSA-N 0 0 416.844 2.221 50 0 HEAARN CCc1ccccc1NC(=O)Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O ZINC000049421695 568450695 /nfs/dbraw/zinc/45/06/95/568450695.db2.gz SDWDUJLFTOMCBJ-UHFFFAOYSA-N 0 0 415.446 2.416 50 0 HEAARN COCCN(C(C)=O)c1nc(C)c(C(=O)Nc2nnc([C@H]3CCCO3)s2)s1 ZINC000049548143 568451571 /nfs/dbraw/zinc/45/15/71/568451571.db2.gz ALSAYFVKBDHRAE-LLVKDONJSA-N 0 0 411.509 2.406 50 0 HEAARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)C1 ZINC000012234471 568454997 /nfs/dbraw/zinc/45/49/97/568454997.db2.gz ZYBNLQYWKQDCSC-GFCCVEGCSA-N 0 0 417.447 2.398 50 0 HEAARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1cccs1 ZINC000000631556 568456475 /nfs/dbraw/zinc/45/64/75/568456475.db2.gz GWXHRXRGAJHIJA-SCOADAFUSA-N 0 0 400.481 2.453 50 0 HEAARN O=C(Nc1cc(N2CCOCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1 ZINC000000646698 568457366 /nfs/dbraw/zinc/45/73/66/568457366.db2.gz KPYMUIGOLOGEBW-UHFFFAOYSA-N 0 0 411.340 2.122 50 0 HEAARN Cc1cc(C(=O)COC(=O)CN2C(=O)CCC2=O)c(C)n1CCc1cccs1 ZINC000024736466 568460104 /nfs/dbraw/zinc/46/01/04/568460104.db2.gz CBWUXRILMRYCHL-UHFFFAOYSA-N 0 0 402.472 2.284 50 0 HEAARN CCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)NCc1ccc(C)s1 ZINC000012301884 568464044 /nfs/dbraw/zinc/46/40/44/568464044.db2.gz MFNQCCSWXPKOQN-SFHVURJKSA-N 0 0 401.532 2.462 50 0 HEAARN Cn1c2nc3n(cc(-c4ccccc4)n3C[C@H](O)c3ccccc3)c2c(=O)n(C)c1=O ZINC000000718292 568465860 /nfs/dbraw/zinc/46/58/60/568465860.db2.gz DGMQFEMNGZOTQC-SFHVURJKSA-N 0 0 415.453 2.087 50 0 biogenic HEAARN CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNS(=O)(=O)c2cccs2)cc1 ZINC000021682796 568466839 /nfs/dbraw/zinc/46/68/39/568466839.db2.gz LRMBBSSZDSQXOU-UHFFFAOYSA-N 0 0 409.533 2.441 50 0 HEAARN COC(=O)c1ccc(NC(=O)C(=O)NCC2(c3cccs3)CCOCC2)cc1 ZINC000021690751 568466844 /nfs/dbraw/zinc/46/68/44/568466844.db2.gz GXSXHFVAXFPKSZ-UHFFFAOYSA-N 0 0 402.472 2.338 50 0 HEAARN O=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NCCCn1ccnc1 ZINC000012322189 568470863 /nfs/dbraw/zinc/47/08/63/568470863.db2.gz JOKRJYIMOYBXEJ-UHFFFAOYSA-N 0 0 408.487 2.220 50 0 HEAARN CCCNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 ZINC000007227552 568475731 /nfs/dbraw/zinc/47/57/31/568475731.db2.gz LQFIDXBNWFYQFK-HNNXBMFYSA-N 0 0 403.504 2.440 50 0 HEAARN O=C(NCCCc1nnc2ccccn21)[C@@H]1CC(=O)N(c2cc(F)c(F)c(F)c2)C1 ZINC000218295013 568477850 /nfs/dbraw/zinc/47/78/50/568477850.db2.gz XRIWPMIMILAYOE-GFCCVEGCSA-N 0 0 417.391 2.249 50 0 HEAARN CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)CC1 ZINC000000793263 568480564 /nfs/dbraw/zinc/48/05/64/568480564.db2.gz XYMDIWHQBDVTTI-UHFFFAOYSA-N 0 0 416.927 2.216 50 0 HEAARN Cc1ccc(-n2ncc3c2ncn(CC(=O)Nc2ccc4c(c2)OCCO4)c3=O)cc1 ZINC000000807138 568487846 /nfs/dbraw/zinc/48/78/46/568487846.db2.gz UXRGPWGIBYSGOJ-UHFFFAOYSA-N 0 0 417.425 2.301 50 0 HEAARN O=C(CCCCCn1cccc1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 ZINC000604418750 568493015 /nfs/dbraw/zinc/49/30/15/568493015.db2.gz XMJTXXGUWJEBBC-UHFFFAOYSA-N 0 0 410.584 2.314 50 0 HEAARN COc1ccc(OC)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 ZINC000000814715 568494161 /nfs/dbraw/zinc/49/41/61/568494161.db2.gz GMAIJQBNFMCGPS-UHFFFAOYSA-N 0 0 403.460 2.302 50 0 HEAARN CCCNS(=O)(=O)c1cc(-c2c(CC)nn3c2NC(=O)CCC3=O)ccc1C ZINC000033276662 568512448 /nfs/dbraw/zinc/51/24/48/568512448.db2.gz NAPXKRJHLDZKCI-UHFFFAOYSA-N 0 0 404.492 2.482 50 0 HEAARN CCc1nc(-c2csc(S(=O)(=O)N3CCC[C@H](C(=O)NC(C)C)C3)c2)no1 ZINC000033279394 568513379 /nfs/dbraw/zinc/51/33/79/568513379.db2.gz ZTBNALVYMKHKPJ-LBPRGKRZSA-N 0 0 412.537 2.286 50 0 HEAARN Cc1ccccc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O ZINC000019913233 568585703 /nfs/dbraw/zinc/58/57/03/568585703.db2.gz WRAYGPFDBOADCG-UHFFFAOYSA-N 0 0 401.532 2.105 50 0 HEAARN O=C(Cc1c[nH]c2ccccc12)NCCn1cc(-c2nc(-c3ccccn3)no2)nn1 ZINC000390827701 568591628 /nfs/dbraw/zinc/59/16/28/568591628.db2.gz JGJRPWCTBWLXQY-UHFFFAOYSA-N 0 0 414.429 2.230 50 0 HEAARN O=C(NCC(=O)N1CC[C@H](c2cccs2)S(=O)(=O)CC1)OCc1ccccc1 ZINC000390832287 568592655 /nfs/dbraw/zinc/59/26/55/568592655.db2.gz YJWURSLAXAYECR-QGZVFWFLSA-N 0 0 422.528 2.363 50 0 HEAARN CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccco1 ZINC000020214319 568594758 /nfs/dbraw/zinc/59/47/58/568594758.db2.gz GVCVINXYOFFMOC-HXUWFJFHSA-N 0 0 410.474 2.273 50 0 HEAARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccn1)N(CCN1CCOCC1)C3=O ZINC000020308200 568598129 /nfs/dbraw/zinc/59/81/29/568598129.db2.gz SVWALKJRCMJMHI-HXUWFJFHSA-N 0 0 405.454 2.374 50 0 HEAARN O=C(CN1CCN(C(=O)COc2ccc(F)cc2F)CC1)Nc1cccc(F)c1 ZINC000095349357 568600480 /nfs/dbraw/zinc/60/04/80/568600480.db2.gz LLZNUECGXNDAMD-UHFFFAOYSA-N 0 0 407.392 2.266 50 0 HEAARN Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn32)cc1 ZINC000020378783 568602334 /nfs/dbraw/zinc/60/23/34/568602334.db2.gz LUOVTHUYAAWBMG-UHFFFAOYSA-N 0 0 422.489 2.347 50 0 HEAARN COC(=O)[C@H](NC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12)C(C)C ZINC000080338372 568602562 /nfs/dbraw/zinc/60/25/62/568602562.db2.gz HQKARQMRTWMCNW-OAQYLSRUSA-N 0 0 407.470 2.301 50 0 HEAARN C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)[C@@H]1C ZINC000095381667 568603478 /nfs/dbraw/zinc/60/34/78/568603478.db2.gz QEBTYJDMOUGCPN-MBOZVWFJSA-N 0 0 404.530 2.323 50 0 HEAARN C[C@@H](C(=O)NCc1ccccc1Cl)N1CCN(CC(=O)N2CCCCCC2)CC1 ZINC000095401224 568605013 /nfs/dbraw/zinc/60/50/13/568605013.db2.gz SSURMWYQXUTIDI-SFHVURJKSA-N 0 0 420.985 2.365 50 0 HEAARN Cn1c2ccccc2c2cnn(CC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c21 ZINC000020415704 568605970 /nfs/dbraw/zinc/60/59/70/568605970.db2.gz GFVVICVMQACTSV-UHFFFAOYSA-N 0 0 415.497 2.233 50 0 HEAARN CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000095427818 568608082 /nfs/dbraw/zinc/60/80/82/568608082.db2.gz YLCPFFZUUKCXKV-PKOBYXMFSA-N 0 0 403.523 2.496 50 0 HEAARN CCOC(=O)c1ccc(S(=O)(=O)N2CCc3c[nH]nc3C2)c(Br)c1 ZINC000095432698 568609394 /nfs/dbraw/zinc/60/93/94/568609394.db2.gz DBYXISDJDXWONZ-UHFFFAOYSA-N 0 0 414.281 2.096 50 0 HEAARN COC(=O)N[C@H](C(=O)N1CCC[C@H](CNC(=O)c2ccncc2Cl)C1)C(C)C ZINC000095448208 568612739 /nfs/dbraw/zinc/61/27/39/568612739.db2.gz PGWDCOUHJUCDCY-CJNGLKHVSA-N 0 0 410.902 2.084 50 0 HEAARN COC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cn1 ZINC000095455465 568616991 /nfs/dbraw/zinc/61/69/91/568616991.db2.gz RAEGTFNQAARSQM-INIZCTEOSA-N 0 0 404.444 2.165 50 0 HEAARN COc1cc(S(=O)(=O)N(CCCO)Cc2ccncc2)ccc1Br ZINC000095461667 568620876 /nfs/dbraw/zinc/62/08/76/568620876.db2.gz NHMYNCZOEBAGLS-UHFFFAOYSA-N 0 0 415.309 2.426 50 0 HEAARN O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)N1CCc2ccccc21 ZINC000020510322 568621083 /nfs/dbraw/zinc/62/10/83/568621083.db2.gz XTIVTUIDZGSVIU-UHFFFAOYSA-N 0 0 402.497 2.484 50 0 HEAARN COc1cccc(C[C@H](C(=O)NCc2ccc3c(n2)CCCC3=O)n2nnnc2C)c1 ZINC000095467853 568624912 /nfs/dbraw/zinc/62/49/12/568624912.db2.gz WZRUYINWVTYCIS-HXUWFJFHSA-N 0 0 420.473 2.004 50 0 HEAARN COCCN1C(=O)c2ccccc2[C@H](C(=O)N[C@@H](C)C(=O)OC)C12CCCCC2 ZINC000095471352 568626696 /nfs/dbraw/zinc/62/66/96/568626696.db2.gz OCDWOEGJEMRUPL-MAUKXSAKSA-N 0 0 402.491 2.253 50 0 HEAARN COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1 ZINC000020530421 568626896 /nfs/dbraw/zinc/62/68/96/568626896.db2.gz RZVNEKYPKBMCGP-UHFFFAOYSA-N 0 0 415.471 2.152 50 0 HEAARN COc1ccc(NC(=O)COc2coc(CN3CCSCC3)cc2=O)c(OC)c1 ZINC000095479385 568632469 /nfs/dbraw/zinc/63/24/69/568632469.db2.gz YELUGPIYQVWCSO-UHFFFAOYSA-N 0 0 420.487 2.223 50 0 HEAARN O=C(NC1CC1)[C@@H]1CCCN1S(=O)(=O)c1cccc2cncc(Br)c21 ZINC000225392535 568633668 /nfs/dbraw/zinc/63/36/68/568633668.db2.gz IAWPJFWBJDPCCN-AWEZNQCLSA-N 0 0 424.320 2.429 50 0 HEAARN CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCc3ccccc3)cc2)CC1 ZINC000095482172 568634294 /nfs/dbraw/zinc/63/42/94/568634294.db2.gz UXJBTOORGJKKQS-UHFFFAOYSA-N 0 0 415.559 2.126 50 0 HEAARN CC(=O)Nc1cccc2c1ccn2CC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000225415751 568635775 /nfs/dbraw/zinc/63/57/75/568635775.db2.gz DSRSRMLQZUCPFX-SJORKVTESA-N 0 0 404.470 2.407 50 0 biogenic HEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c([O-])[nH]c(=O)n(-c2ccccc2C)c1=O ZINC000020610828 568637250 /nfs/dbraw/zinc/63/72/50/568637250.db2.gz APARDVFKBJSVAF-HXUWFJFHSA-N 0 0 418.453 2.265 50 0 biogenic HEAARN CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC[C@H](CO)CC(C)C ZINC000225430111 568637273 /nfs/dbraw/zinc/63/72/73/568637273.db2.gz VWFQHXBHSVTGEQ-SJLPKXTDSA-N 0 0 416.609 2.166 50 0 HEAARN O=C(CS(=O)(=O)C1CCCC1)NC[C@@H](CO)Cc1cccc(Br)c1 ZINC000225445097 568638490 /nfs/dbraw/zinc/63/84/90/568638490.db2.gz KCIKGGPRSKYCKS-AWEZNQCLSA-N 0 0 418.353 2.074 50 0 HEAARN COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1 ZINC000020767222 568643324 /nfs/dbraw/zinc/64/33/24/568643324.db2.gz JJEMXGKHECKHAG-UHFFFAOYSA-N 0 0 418.444 2.168 50 0 HEAARN COCCNC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(C)cc1 ZINC000020848790 568644694 /nfs/dbraw/zinc/64/46/94/568644694.db2.gz FPXZINASFUWDKD-FQEVSTJZSA-N 0 0 402.516 2.436 50 0 HEAARN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccccc1F ZINC000020867295 568646989 /nfs/dbraw/zinc/64/69/89/568646989.db2.gz HYJLWBPEHYYRBF-UHFFFAOYSA-N 0 0 419.434 2.157 50 0 HEAARN COC(=O)[C@@H]1CSCN1S(=O)(=O)c1c(Cl)cc(F)cc1Br ZINC000225546748 568649680 /nfs/dbraw/zinc/64/96/80/568649680.db2.gz KIZYCZGQPHXQBJ-VIFPVBQESA-N 0 0 418.693 2.478 50 0 HEAARN CC1=C(C(=O)Nc2ccc(C(=O)NCCCN3CCOCC3)cc2)SCCO1 ZINC000020919485 568650776 /nfs/dbraw/zinc/65/07/76/568650776.db2.gz QPRCCGNJJVOUEG-UHFFFAOYSA-N 0 0 405.520 2.072 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c[nH]1 ZINC000020917875 568650831 /nfs/dbraw/zinc/65/08/31/568650831.db2.gz ZIPBZAFCTHXORD-UHFFFAOYSA-N 0 0 417.409 2.331 50 0 HEAARN CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)NCc1ccco1 ZINC000020932028 568651884 /nfs/dbraw/zinc/65/18/84/568651884.db2.gz NGEKPEXWLFZHQY-SFHVURJKSA-N 0 0 416.474 2.466 50 0 HEAARN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CN3c4ccnn4CCC3=O)cc2)C1 ZINC000020938147 568652292 /nfs/dbraw/zinc/65/22/92/568652292.db2.gz AEHQDIXBFJUVDZ-SFHVURJKSA-N 0 0 410.474 2.235 50 0 HEAARN CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(c3nnc(-n4cccc4)s3)C2)CC1 ZINC000020942616 568652884 /nfs/dbraw/zinc/65/28/84/568652884.db2.gz YZOGWSQVDQVOPX-INIZCTEOSA-N 0 0 417.535 2.347 50 0 HEAARN COc1ccc(Br)cc1CNC(=O)[C@@H](C)N1c2cc(C)nn2CCC1=O ZINC000020943463 568653102 /nfs/dbraw/zinc/65/31/02/568653102.db2.gz NNIRTFVJGRPWJF-GFCCVEGCSA-N 0 0 421.295 2.404 50 0 HEAARN Cc1ccc(C2=NC3(CCN(CC(=O)NCc4ccccc4)CC3)NC2=O)cc1C ZINC000021089542 568663768 /nfs/dbraw/zinc/66/37/68/568663768.db2.gz KUNHONDVIHHEQI-UHFFFAOYSA-N 0 0 404.514 2.331 50 0 biogenic HEAARN CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCc3ccccc31)CCS2 ZINC000021094116 568664494 /nfs/dbraw/zinc/66/44/94/568664494.db2.gz GSBZXYANGQTQNX-UHFFFAOYSA-N 0 0 417.556 2.438 50 0 HEAARN CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4[nH]3)CC2)cc1 ZINC000095947811 568665452 /nfs/dbraw/zinc/66/54/52/568665452.db2.gz RFEWWZVEDHGXQS-UHFFFAOYSA-N 0 0 414.487 2.251 50 0 HEAARN CC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C1 ZINC000021113655 568668407 /nfs/dbraw/zinc/66/84/07/568668407.db2.gz HCNOKDAGYVBEPU-CRAIPNDOSA-N 0 0 421.563 2.301 50 0 HEAARN COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000021146720 568670989 /nfs/dbraw/zinc/67/09/89/568670989.db2.gz ASMRKZJKTZFKPD-UHFFFAOYSA-N 0 0 405.457 2.280 50 0 HEAARN COc1ccc(-n2cc(C(=O)NCCOc3nnc(-c4ccccc4)o3)nn2)cc1 ZINC000021177806 568677590 /nfs/dbraw/zinc/67/75/90/568677590.db2.gz LSQQEESCPIUSGR-UHFFFAOYSA-N 0 0 406.402 2.135 50 0 HEAARN CC(C)(C)CNC(=O)C(C)(C)NC(=O)Nc1ccc(F)cc1CS(C)(=O)=O ZINC000225853031 568680794 /nfs/dbraw/zinc/68/07/94/568680794.db2.gz LFJRIPCPQGAURI-UHFFFAOYSA-N 0 0 401.504 2.433 50 0 HEAARN Cn1cc(-c2nc([C@H]3COCCN3C(=O)c3cc(-c4ccccc4)n[nH]3)no2)cn1 ZINC000096001806 568681408 /nfs/dbraw/zinc/68/14/08/568681408.db2.gz CFFFESQIJVELPF-QGZVFWFLSA-N 0 0 405.418 2.074 50 0 HEAARN COc1ccc(CCNC(=O)CN2CC(c3nc(-c4ccco4)no3)C2)cc1OC ZINC000096024287 568685978 /nfs/dbraw/zinc/68/59/78/568685978.db2.gz NEUFDKAIELWKQR-UHFFFAOYSA-N 0 0 412.446 2.105 50 0 HEAARN CCOCCCNC(=O)CCCn1nc(-c2ccc(OC)cc2)c(OC)cc1=O ZINC000096100909 568691066 /nfs/dbraw/zinc/69/10/66/568691066.db2.gz UBYHDRPDTDQQIV-UHFFFAOYSA-N 0 0 403.479 2.251 50 0 HEAARN COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1oc(C)cc(=O)c1O ZINC000096115609 568695144 /nfs/dbraw/zinc/69/51/44/568695144.db2.gz PICYOKGFALPIKJ-CYBMUJFWSA-N 0 0 406.387 2.291 50 0 biogenic HEAARN COc1ccccc1CCNC(=O)CN1C=Cc2cc(OC)c(OC)cc2CC1=O ZINC000096116019 568695609 /nfs/dbraw/zinc/69/56/09/568695609.db2.gz UIIJQJPOTSLMLL-UHFFFAOYSA-N 0 0 410.470 2.427 50 0 biogenic HEAARN CSCC[C@H](NC(=O)Cn1nc(-c2ccco2)ccc1=O)c1nnc2ccccn21 ZINC000096118056 568697387 /nfs/dbraw/zinc/69/73/87/568697387.db2.gz DKPLEONGZSEQRD-HNNXBMFYSA-N 0 0 424.486 2.157 50 0 HEAARN CN(C)S(=O)(=O)c1ccccc1CNC(=O)COc1cccc2c1OC(C)(C)C2 ZINC000021388374 568698733 /nfs/dbraw/zinc/69/87/33/568698733.db2.gz YDPQUFQXPVWQDB-UHFFFAOYSA-N 0 0 418.515 2.346 50 0 HEAARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(C)cc(=O)oc4c32)cc1OCC(N)=O ZINC000096221305 568705201 /nfs/dbraw/zinc/70/52/01/568705201.db2.gz UIJDTEJBFYNTIE-CQSZACIVSA-N 0 0 409.394 2.415 50 0 biogenic HEAARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000096221810 568705489 /nfs/dbraw/zinc/70/54/89/568705489.db2.gz IXWHPGXLFSFCGY-FQEVSTJZSA-N 0 0 420.469 2.346 50 0 biogenic HEAARN COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCn1cnc3ccccc31)C=C2 ZINC000096231664 568707507 /nfs/dbraw/zinc/70/75/07/568707507.db2.gz USLUGVQTDVMHFO-UHFFFAOYSA-N 0 0 420.469 2.225 50 0 HEAARN COCCn1cnc2ccc(NC(=O)[C@H](C)N3Cc4ccccc4C3=O)cc2c1=O ZINC000096232198 568707999 /nfs/dbraw/zinc/70/79/99/568707999.db2.gz AOTGIMOHIRSSET-AWEZNQCLSA-N 0 0 406.442 2.026 50 0 HEAARN COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3ccc4c(c3)ncn4C)C2=O)cc1 ZINC000096232213 568708006 /nfs/dbraw/zinc/70/80/06/568708006.db2.gz ONWRHUATUIQMFB-KRWDZBQOSA-N 0 0 421.457 2.421 50 0 HEAARN O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCc1ccccn1 ZINC000096232586 568708260 /nfs/dbraw/zinc/70/82/60/568708260.db2.gz RRPYADLNPVMVTI-FQEVSTJZSA-N 0 0 419.485 2.165 50 0 HEAARN CCOc1ccc(CNC(=O)c2ccc(CN3CC(=O)N4CCC[C@H]4C3=O)cc2)cc1 ZINC000021527292 568709697 /nfs/dbraw/zinc/70/96/97/568709697.db2.gz IJJROUQZUVMWKI-NRFANRHFSA-N 0 0 421.497 2.349 50 0 HEAARN C[C@@H]1C[C@H](C)CN(C(=O)c2ccc(CN3CC(=O)N4CSC[C@@H]4C3=O)cc2)C1 ZINC000021530152 568710647 /nfs/dbraw/zinc/71/06/47/568710647.db2.gz QNTHBAGWHLLQRM-RVKKMQEKSA-N 0 0 401.532 2.048 50 0 HEAARN O=C(CSc1nc(-c2ccc(Cl)cc2)nc2cc(=O)[nH]n21)NC[C@@H]1CCCO1 ZINC000021537419 568712753 /nfs/dbraw/zinc/71/27/53/568712753.db2.gz QPLGOBYVDBGYEW-ZDUSSCGKSA-N 0 0 419.894 2.125 50 0 HEAARN COc1ccc(OC)c(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]32)c1 ZINC000229792427 568715079 /nfs/dbraw/zinc/71/50/79/568715079.db2.gz HOQIPUDMWKGZOK-XSDHEKCYSA-N 0 0 409.435 2.039 50 0 HEAARN O=C(CSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)NCCc1ccccc1 ZINC000012414762 568717371 /nfs/dbraw/zinc/71/73/71/568717371.db2.gz HWAGIPNWTQADOZ-UHFFFAOYSA-N 0 0 423.473 2.470 50 0 HEAARN C[C@@H]1Oc2ccccc2C=C1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O ZINC000012438550 568723101 /nfs/dbraw/zinc/72/31/01/568723101.db2.gz RCTSFUITVXNDFQ-DABDWFRDSA-N 0 0 415.474 2.466 50 0 HEAARN C[C@H](OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(=O)Nc1cc(F)ccc1F ZINC000018582510 568726144 /nfs/dbraw/zinc/72/61/44/568726144.db2.gz IXPCVHMSKIFOAZ-NSHDSACASA-N 0 0 424.425 2.471 50 0 HEAARN CCn1c(C(=O)NCc2c(C)nn(C)c2C)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000021649563 568728628 /nfs/dbraw/zinc/72/86/28/568728628.db2.gz NBMHSOWWZTWXOT-UHFFFAOYSA-N 0 0 417.535 2.192 50 0 HEAARN Cc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)Nc3ccccc3F)n2)cc1 ZINC000096321812 568729340 /nfs/dbraw/zinc/72/93/40/568729340.db2.gz BBJLLWLDAVGPBK-UHFFFAOYSA-N 0 0 401.419 2.162 50 0 HEAARN Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)o2)n[nH]1 ZINC000096322177 568729727 /nfs/dbraw/zinc/72/97/27/568729727.db2.gz BBNRXIYBKRWVLB-UHFFFAOYSA-N 0 0 418.475 2.288 50 0 HEAARN Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Br)cc3)c(=O)n(C)c2n1 ZINC000012446284 568730641 /nfs/dbraw/zinc/73/06/41/568730641.db2.gz AHUMVHFQDOHHDR-UHFFFAOYSA-N 0 0 417.263 2.113 50 0 HEAARN CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(C)cc(C)c3)CC2)c1C ZINC000096323311 568731680 /nfs/dbraw/zinc/73/16/80/568731680.db2.gz FJNBRXMKGWEVRB-UHFFFAOYSA-N 0 0 404.536 2.283 50 0 HEAARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000096323436 568731957 /nfs/dbraw/zinc/73/19/57/568731957.db2.gz PDAOBYWYNFDTCR-UHFFFAOYSA-N 0 0 408.499 2.367 50 0 HEAARN O=C([C@@H]1CC(=O)N(c2n[nH]c3cccc(F)c32)C1)N1CCN(Cc2ccccc2)CC1 ZINC000096344288 568737325 /nfs/dbraw/zinc/73/73/25/568737325.db2.gz YUERZQCABMUGDX-QGZVFWFLSA-N 0 0 421.476 2.399 50 0 HEAARN COc1ccc(C)cc1NC(=O)COC(=O)c1sc2ncn(C)c(=O)c2c1C ZINC000018666182 568738352 /nfs/dbraw/zinc/73/83/52/568738352.db2.gz TUGUIIDFYZDRPB-UHFFFAOYSA-N 0 0 401.444 2.416 50 0 HEAARN C[C@@H](OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)Nc1sccc1C(N)=O ZINC000018743060 568739093 /nfs/dbraw/zinc/73/90/93/568739093.db2.gz LMNBZYXFWTYDCI-LLVKDONJSA-N 0 0 401.444 2.158 50 0 HEAARN CN1CCc2cc([C@@H](O)CNS(=O)(=O)c3ccccc3Br)ccc21 ZINC000096362775 568739357 /nfs/dbraw/zinc/73/93/57/568739357.db2.gz MAAFROJXLBUYLS-INIZCTEOSA-N 0 0 411.321 2.453 50 0 HEAARN COc1cccc(S(=O)(=O)N2CCC(c3nc(C(=O)N(C)C)c(C)o3)CC2)c1 ZINC000096397131 568745804 /nfs/dbraw/zinc/74/58/04/568745804.db2.gz CODSFCZBTQMOLV-UHFFFAOYSA-N 0 0 407.492 2.262 50 0 HEAARN O=C(Cc1n[nH]c(=O)c2cc(-c3cccs3)nn21)Nc1ccc2c(c1)OCCO2 ZINC000096398012 568746820 /nfs/dbraw/zinc/74/68/20/568746820.db2.gz GJDWNCRGBKFRJD-UHFFFAOYSA-N 0 0 409.427 2.099 50 0 HEAARN Cc1ccc(NC(=O)Cn2ncn3nc4c(c3c2=O)CCCC4)c(Br)c1 ZINC000021718370 568750501 /nfs/dbraw/zinc/75/05/01/568750501.db2.gz LEQKVFANWNSPGR-UHFFFAOYSA-N 0 0 416.279 2.479 50 0 HEAARN CCCn1nc(-n2cnnc2)c(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)c1C ZINC000021777916 568752425 /nfs/dbraw/zinc/75/24/25/568752425.db2.gz YVZLSNNUQVUGRX-MRXNPFEDSA-N 0 0 407.478 2.482 50 0 HEAARN CCn1c(=O)c(N2CCC(C(=O)NCc3cccc(OC)c3)CC2)nc2cccnc21 ZINC000021780056 568752523 /nfs/dbraw/zinc/75/25/23/568752523.db2.gz GSULFYGZFVUETP-UHFFFAOYSA-N 0 0 421.501 2.353 50 0 HEAARN CN1C(=O)c2cc(C(=O)N3CCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021781182 568752694 /nfs/dbraw/zinc/75/26/94/568752694.db2.gz OBGGQSOFPDTLMJ-QFIPXVFZSA-N 0 0 415.538 2.193 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 ZINC000000941666 568753555 /nfs/dbraw/zinc/75/35/55/568753555.db2.gz DCTRYVCRVISHLW-CYBMUJFWSA-N 0 0 424.409 2.030 50 0 HEAARN C[C@]12CC[C@H]3[C@]45CC[C@H](O)C[C@]4(O)CC[C@]3(OC5=O)[C@H]1CC[C@H]2C1=CC(=O)OC1 ZINC000254744064 568756509 /nfs/dbraw/zinc/75/65/09/568756509.db2.gz MTQSAMMLWOELET-LJLRXSKBSA-N 0 0 402.487 2.264 50 0 HEAARN C[C@@]12CC[C@H]3[C@]45CC[C@H](O)C[C@]4(O)CC[C@]3(OC5=O)[C@H]1CC[C@H]2C1=CC(=O)OC1 ZINC000254744065 568756580 /nfs/dbraw/zinc/75/65/80/568756580.db2.gz MTQSAMMLWOELET-PNTMOCGQSA-N 0 0 402.487 2.264 50 0 HEAARN CCCCN1C(=O)c2cc(C(=O)NCCC)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021877969 568756939 /nfs/dbraw/zinc/75/69/39/568756939.db2.gz ZVGMWBGLQBENOP-OAQYLSRUSA-N 0 0 403.527 2.096 50 0 HEAARN COC(=O)c1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C)cn1C ZINC000021882059 568757483 /nfs/dbraw/zinc/75/74/83/568757483.db2.gz QFEPIVIZZIRHTF-UHFFFAOYSA-N 0 0 413.883 2.033 50 0 HEAARN COc1cc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(c4ccccc4)NN32)cc(OC)c1OC ZINC000000956663 568757781 /nfs/dbraw/zinc/75/77/81/568757781.db2.gz KGSCRXQXUIRYPW-GOSISDBHSA-N 0 0 421.457 2.149 50 0 HEAARN Cc1c(N2CCN(C(=O)CC3CCCC3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1 ZINC000021885916 568758581 /nfs/dbraw/zinc/75/85/81/568758581.db2.gz DDBVNAKMSQYTRI-UHFFFAOYSA-N 0 0 410.518 2.074 50 0 HEAARN CC1=C(C(=O)Nc2ccc(C)c(Cl)c2)C2(CCN(S(C)(=O)=O)CC2)OC1=O ZINC000021887496 568758658 /nfs/dbraw/zinc/75/86/58/568758658.db2.gz SROVCAFAHOUIEN-UHFFFAOYSA-N 0 0 412.895 2.254 50 0 biogenic HEAARN CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cccc(C)c1C ZINC000021887661 568758828 /nfs/dbraw/zinc/75/88/28/568758828.db2.gz HNQMPBIUFJNTKH-UHFFFAOYSA-N 0 0 406.504 2.300 50 0 biogenic HEAARN Cn1c2nnc(SCC(N)=O)n2c2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 ZINC000000985807 568760525 /nfs/dbraw/zinc/76/05/25/568760525.db2.gz YTSHXJRXICEGKH-VIFPVBQESA-N 0 0 405.549 2.371 50 0 HEAARN CN1C(=O)c2cc3ccccc3n2C[C@]1(C)C(=O)NCC(=O)NCCc1cccs1 ZINC000021919675 568760604 /nfs/dbraw/zinc/76/06/04/568760604.db2.gz QZORWGFHHVVFNN-JOCHJYFZSA-N 0 0 424.526 2.022 50 0 HEAARN Cc1ccccc1CNC(=O)CNC(=O)[C@]1(C)Cn2c(cc3ccccc32)C(=O)N1C ZINC000021919681 568760660 /nfs/dbraw/zinc/76/06/60/568760660.db2.gz YNCZBFYVWPDFCR-DEOSSOPVSA-N 0 0 418.497 2.227 50 0 HEAARN COC(=O)[C@](O)(c1ccc2c(c1)[C@@](O)(C(F)(F)F)C(=O)N2C(C)C)C(F)(F)F ZINC000096576650 568761435 /nfs/dbraw/zinc/76/14/35/568761435.db2.gz BFSCZLFDPFPOIN-KGLIPLIRSA-N 0 0 415.286 2.114 50 0 HEAARN CSc1nc2nc(C)c(CCC(=O)N3CCN(c4nccs4)CC3)c(C)n2n1 ZINC000022095044 568764818 /nfs/dbraw/zinc/76/48/18/568764818.db2.gz PUWBDWBVUOOBNV-UHFFFAOYSA-N 0 0 417.564 2.201 50 0 HEAARN Cc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1F ZINC000096936879 568765297 /nfs/dbraw/zinc/76/52/97/568765297.db2.gz DWEXMZZFMARTBK-SFHVURJKSA-N 0 0 412.509 2.395 50 0 HEAARN C[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2 ZINC000022398159 568767358 /nfs/dbraw/zinc/76/73/58/568767358.db2.gz FYGZNAXBKXBKSH-HDDXYUSQSA-N 0 0 408.502 2.217 50 0 HEAARN O=C(c1cc(-c2cccs2)n[nH]1)N1CCCN([C@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097078009 568767535 /nfs/dbraw/zinc/76/75/35/568767535.db2.gz MTLFTMCRNVGAOG-SFHVURJKSA-N 0 0 413.547 2.297 50 0 HEAARN CC(C)CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000002464792 568772465 /nfs/dbraw/zinc/77/24/65/568772465.db2.gz CUIFRGKWXSGDBT-UHFFFAOYSA-N 0 0 405.520 2.479 50 0 HEAARN Cc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)cc1 ZINC000055408391 568774291 /nfs/dbraw/zinc/77/42/91/568774291.db2.gz RLFZTANPTQXDRM-OALUTQOASA-N 0 0 411.520 2.172 50 0 HEAARN Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c1C ZINC000027975908 568775138 /nfs/dbraw/zinc/77/51/38/568775138.db2.gz HIPKYHMAHYITDE-UHFFFAOYSA-N 0 0 418.519 2.127 50 0 HEAARN COc1ccc(Br)c(C(=O)N2CC(Oc3cc(C)n(C)c(=O)c3)C2)c1 ZINC000225696801 568779071 /nfs/dbraw/zinc/77/90/71/568779071.db2.gz UVHKJCNEQPKTTF-UHFFFAOYSA-N 0 0 407.264 2.368 50 0 HEAARN Cc1nc2c(c(N3CCC(NC(=O)c4cccc(-n5cnnn5)c4)CC3)n1)CCCC2 ZINC000225738242 568780362 /nfs/dbraw/zinc/78/03/62/568780362.db2.gz AKCJQICYMXRJRV-UHFFFAOYSA-N 0 0 418.505 2.038 50 0 HEAARN Cc1noc(-c2ccn3c(c2)nnc3CNC(=O)/C=C/c2ccc3c(c2)OCO3)n1 ZINC000225744358 568780540 /nfs/dbraw/zinc/78/05/40/568780540.db2.gz QYJBWVFHFNBAAM-HWKANZROSA-N 0 0 404.386 2.146 50 0 HEAARN CCn1c(=O)c(C(=O)CN2c3ccccc3C[C@H]2C)c(N)n(Cc2ccccc2)c1=O ZINC000002616666 568785784 /nfs/dbraw/zinc/78/57/84/568785784.db2.gz FQUMTJXVALPXPF-MRXNPFEDSA-N 0 0 418.497 2.294 50 0 HEAARN COc1cccc(C(=O)N2CCN(c3ncnc4cc5c(cc43)OCCO5)CC2)c1 ZINC000028556215 568790535 /nfs/dbraw/zinc/79/05/35/568790535.db2.gz GATQZCLJTFQTIP-UHFFFAOYSA-N 0 0 406.442 2.372 50 0 HEAARN CC(C)(C)NC(=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000002653411 568797229 /nfs/dbraw/zinc/79/72/29/568797229.db2.gz NQMIQLCNTRHWCF-UHFFFAOYSA-N 0 0 408.458 2.106 50 0 HEAARN Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1C[C@H]1CCCO1 ZINC000002662243 568799349 /nfs/dbraw/zinc/79/93/49/568799349.db2.gz RLNSEXDMJLMZQF-OAHLLOKOSA-N 0 0 402.472 2.311 50 0 HEAARN CCN(C(=O)[C@H](C)OC(=O)c1csc2c1CC[C@@H](C)C2)[C@H]1CCS(=O)(=O)C1 ZINC000230053182 568805297 /nfs/dbraw/zinc/80/52/97/568805297.db2.gz QAEOZZIYDOGILO-RDBSUJKOSA-N 0 0 413.561 2.454 50 0 HEAARN Cc1c(Br)cnn1CC(=O)Nn1c(C)nc2sc3c(c2c1=O)CCC3 ZINC000002776906 568807962 /nfs/dbraw/zinc/80/79/62/568807962.db2.gz CKYNAPXQMPDTCC-UHFFFAOYSA-N 0 0 422.308 2.293 50 0 HEAARN Cn1ncc2c3nc(-c4nn(C)c(C(F)(F)F)c4Br)nn3cnc21 ZINC000002803392 568811409 /nfs/dbraw/zinc/81/14/09/568811409.db2.gz CYFXDJFSRJSFLX-UHFFFAOYSA-N 0 0 401.150 2.193 50 0 HEAARN COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n2C)cc1OC ZINC000002917343 568816403 /nfs/dbraw/zinc/81/64/03/568816403.db2.gz WOXGLMNJZKIOKQ-UHFFFAOYSA-N 0 0 420.469 2.484 50 0 HEAARN COc1cc(-n2cnc3cc(C(=O)NCC(OC)OC)ccc32)cc(OC)c1OC ZINC000002926279 568817573 /nfs/dbraw/zinc/81/75/73/568817573.db2.gz AVWGSNHDILMQCE-UHFFFAOYSA-N 0 0 415.446 2.400 50 0 HEAARN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C(N)=O)[C@H]2CO)cc1OC ZINC000257357121 568818062 /nfs/dbraw/zinc/81/80/62/568818062.db2.gz MEEUMJYOQHPEMS-WHSLLNHNSA-N 0 0 401.459 2.119 50 0 HEAARN CCC(=O)Nc1ccc(S(=O)(=O)NCCN2CCN(c3ccccc3)CC2)cc1 ZINC000056997500 568822605 /nfs/dbraw/zinc/82/26/05/568822605.db2.gz HLOIIEISPJXLJU-UHFFFAOYSA-N 0 0 416.547 2.136 50 0 HEAARN CCOc1ccccc1NC(=O)C(=O)NCCN1CCN(c2ccccc2F)CC1 ZINC000056998013 568822931 /nfs/dbraw/zinc/82/29/31/568822931.db2.gz BBWLRLOTHVEVGY-UHFFFAOYSA-N 0 0 414.481 2.101 50 0 HEAARN Cn1c(=O)c2cc(C(=O)N[C@@H](c3cccs3)c3ccccc3)cnc2n(C)c1=O ZINC000025607397 568823901 /nfs/dbraw/zinc/82/39/01/568823901.db2.gz HTSMJKIVERHKCB-QGZVFWFLSA-N 0 0 406.467 2.213 50 0 HEAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1 ZINC000005823835 568824285 /nfs/dbraw/zinc/82/42/85/568824285.db2.gz ISJWMYORUFKHPR-UHFFFAOYSA-N 0 0 411.483 2.390 50 0 HEAARN COc1cccc(N2C(=O)CN(CCCc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000057176032 568825029 /nfs/dbraw/zinc/82/50/29/568825029.db2.gz OUFXVFJIYUPJDD-LEWJYISDSA-N 0 0 414.527 2.142 50 0 HEAARN CCN(C(=O)CSc1nnc(Nc2ccccc2)s1)[C@@H]1CCS(=O)(=O)C1 ZINC000005843906 568825479 /nfs/dbraw/zinc/82/54/79/568825479.db2.gz VAQJAHTZJFOHJW-CYBMUJFWSA-N 0 0 412.562 2.409 50 0 HEAARN C[C@@H](Oc1nn(-c2ccccc2)cc1Br)C(=O)NCc1ccn(C)n1 ZINC000227159861 568828371 /nfs/dbraw/zinc/82/83/71/568828371.db2.gz MXRZJGXHPROSMG-GFCCVEGCSA-N 0 0 404.268 2.452 50 0 HEAARN CCOC(=O)C1=C(COC(=O)Cc2ccc(Br)cc2)NC(=O)N[C@H]1C ZINC000005896882 568828618 /nfs/dbraw/zinc/82/86/18/568828618.db2.gz WZWNFUPMQRNKEZ-JTQLQIEISA-N 0 0 411.252 2.053 50 0 HEAARN O=C(NCc1ccc(F)cc1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000002958819 568829964 /nfs/dbraw/zinc/82/99/64/568829964.db2.gz GSTYQSOJBQKQQW-IAGOWNOFSA-N 0 0 419.503 2.436 50 0 HEAARN COC[C@H](C)N=C1NN=C(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CS1 ZINC000005935758 568830481 /nfs/dbraw/zinc/83/04/81/568830481.db2.gz BNDBAYLBFXIYEV-AWEZNQCLSA-N 0 0 410.565 2.293 50 0 HEAARN O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCO2 ZINC000005938459 568830680 /nfs/dbraw/zinc/83/06/80/568830680.db2.gz LCHHTBWYILJGJK-UHFFFAOYSA-N 0 0 418.471 2.008 50 0 HEAARN CCN(CC)C(=O)Cn1c2ccsc2c(=O)n(Cc2cccc(OC)c2)c1=O ZINC000057426804 568835531 /nfs/dbraw/zinc/83/55/31/568835531.db2.gz GOJFNTTXAYDJNT-UHFFFAOYSA-N 0 0 401.488 2.150 50 0 HEAARN CCCCNC(=O)Cn1c2ccsc2c(=O)n(Cc2cccc(OC)c2)c1=O ZINC000057426805 568835547 /nfs/dbraw/zinc/83/55/47/568835547.db2.gz ZRFAWAKQLLDFMT-UHFFFAOYSA-N 0 0 401.488 2.198 50 0 HEAARN COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCCCC3)c2=O)c1 ZINC000057426869 568835645 /nfs/dbraw/zinc/83/56/45/568835645.db2.gz PUYKSCWRBXGCMZ-UHFFFAOYSA-N 0 0 413.499 2.294 50 0 HEAARN Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)N2CCN(c3ccccc3O)CC2)cc1 ZINC000057435567 568836678 /nfs/dbraw/zinc/83/66/78/568836678.db2.gz XVEJSXMLKQBAHK-SFHVURJKSA-N 0 0 410.518 2.308 50 0 HEAARN CCOC(=O)N1CCN(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)CC1 ZINC000031637394 568837108 /nfs/dbraw/zinc/83/71/08/568837108.db2.gz APVUACCNNSGRET-UHFFFAOYSA-N 0 0 413.261 2.004 50 0 HEAARN Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3ccccc3C)c(=O)n(C)c2n1 ZINC000012463057 568837826 /nfs/dbraw/zinc/83/78/26/568837826.db2.gz ZQKAZUNCCMFMEY-UHFFFAOYSA-N 0 0 406.486 2.386 50 0 HEAARN Cc1ccc(Nc2nc(N)nc(CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)n2)cc1 ZINC000012521806 568841626 /nfs/dbraw/zinc/84/16/26/568841626.db2.gz MOISMZPWEHTVAU-JOCHJYFZSA-N 0 0 415.457 2.399 50 0 HEAARN CSc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)cc1 ZINC000012525142 568842628 /nfs/dbraw/zinc/84/26/28/568842628.db2.gz LXAXADVCEQGDSX-UHFFFAOYSA-N 0 0 408.483 2.316 50 0 HEAARN COc1cc(CNC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)ccn1 ZINC000012526676 568843032 /nfs/dbraw/zinc/84/30/32/568843032.db2.gz RKIRTCDVKJXQTC-UHFFFAOYSA-N 0 0 417.409 2.094 50 0 HEAARN COc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)cc1NS(C)(=O)=O ZINC000012526338 568843311 /nfs/dbraw/zinc/84/33/11/568843311.db2.gz ILWKEDZHXMFFCG-ZDUSSCGKSA-N 0 0 421.475 2.151 50 0 HEAARN CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1OC ZINC000012527467 568843656 /nfs/dbraw/zinc/84/36/56/568843656.db2.gz RPXUICPCBPUCQU-UHFFFAOYSA-N 0 0 419.503 2.400 50 0 HEAARN O=C(Cn1nc2nc(Nc3ccccc3)ccn2c1=O)Nc1ccc2c(c1)OCO2 ZINC000057507433 568847076 /nfs/dbraw/zinc/84/70/76/568847076.db2.gz IYVVSXBSTFDBHN-UHFFFAOYSA-N 0 0 404.386 2.002 50 0 HEAARN COc1ccc(CCNC(=O)COC(=O)c2cncc(Br)c2)cc1OC ZINC000003245272 568848169 /nfs/dbraw/zinc/84/81/69/568848169.db2.gz ZMHZWUUJCFIZNR-UHFFFAOYSA-N 0 0 423.263 2.377 50 0 HEAARN Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccccc2Cl)c1=O ZINC000057520443 568849364 /nfs/dbraw/zinc/84/93/64/568849364.db2.gz AGVGHYFTYPJAPN-UHFFFAOYSA-N 0 0 419.894 2.049 50 0 HEAARN Cc1ccc(NC(=O)Cn2c3nc(N4CCCC4)sc3c(=O)n(C)c2=O)cc1C ZINC000057520740 568849385 /nfs/dbraw/zinc/84/93/85/568849385.db2.gz UOICEQAWORRQAN-UHFFFAOYSA-N 0 0 413.503 2.012 50 0 HEAARN CC1CCC(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)CC1 ZINC000057522420 568850175 /nfs/dbraw/zinc/85/01/75/568850175.db2.gz MIFHHNNOJUPZKJ-UHFFFAOYSA-N 0 0 414.535 2.342 50 0 HEAARN COc1cc(SC)ccc1C(=O)OCC(=O)NC(=O)[C@H]1COc2ccccc2O1 ZINC000003279148 568850710 /nfs/dbraw/zinc/85/07/10/568850710.db2.gz ZLFYPJOUNXNCKD-QGZVFWFLSA-N 0 0 417.439 2.057 50 0 HEAARN COc1ccc(OCCN2CCN(C(=O)Cc3cn4ccsc4n3)CC2)cc1 ZINC000012548318 568851460 /nfs/dbraw/zinc/85/14/60/568851460.db2.gz CZTKUVUOQBCEHA-UHFFFAOYSA-N 0 0 400.504 2.170 50 0 HEAARN NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000012549431 568852297 /nfs/dbraw/zinc/85/22/97/568852297.db2.gz BIEYMZHTKABZLW-UHFFFAOYSA-N 0 0 413.543 2.178 50 0 HEAARN O=C(CSc1nc2cc(Cl)ccc2[nH]1)N1CC(=O)NC(=O)C12CCCCC2 ZINC000012550521 568853257 /nfs/dbraw/zinc/85/32/57/568853257.db2.gz HUEIYIXEFUAPJW-UHFFFAOYSA-N 0 0 406.895 2.496 50 0 HEAARN CC(C)c1ccc([C@@H](NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C(C)C)cc1 ZINC000012551881 568853733 /nfs/dbraw/zinc/85/37/33/568853733.db2.gz FQFIUVAVOWVGQT-SFHVURJKSA-N 0 0 411.506 2.071 50 0 HEAARN CCNS(=O)(=O)c1cccc(C(=O)N[C@H](c2nccn2C)c2cccc(F)c2)c1 ZINC000029987140 568854649 /nfs/dbraw/zinc/85/46/49/568854649.db2.gz OUPAYFAHMXPHFX-SFHVURJKSA-N 0 0 416.478 2.377 50 0 HEAARN COc1ccc([C@H](NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)c2nccn2C)cc1 ZINC000012558995 568856914 /nfs/dbraw/zinc/85/69/14/568856914.db2.gz ASMYZWATWWHJMQ-NSHGMRRFSA-N 0 0 424.501 2.200 50 0 HEAARN O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012559465 568857263 /nfs/dbraw/zinc/85/72/63/568857263.db2.gz JCVDUWNMZVKAQJ-UHFFFAOYSA-N 0 0 414.462 2.363 50 0 HEAARN Cc1cc(S(=O)(=O)Nc2ccc(CS(N)(=O)=O)cc2)ccc1Br ZINC000012560546 568858397 /nfs/dbraw/zinc/85/83/97/568858397.db2.gz XCIIFYPSRUUKSO-UHFFFAOYSA-N 0 0 419.322 2.347 50 0 HEAARN Cc1ccc(N2C(=O)CN(CCc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000057747605 568859330 /nfs/dbraw/zinc/85/93/30/568859330.db2.gz JWVPAJAGGQXUNT-VQTJNVASSA-N 0 0 402.491 2.191 50 0 HEAARN Cc1ccc(N2C(=O)N(CC(=O)NCc3nc4ccccc4n3C)C(=O)[C@@H]2C)cc1 ZINC000012580969 568864206 /nfs/dbraw/zinc/86/42/06/568864206.db2.gz DTSVKXKINXUZFU-HNNXBMFYSA-N 0 0 405.458 2.355 50 0 HEAARN CCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccc(OC)cc1 ZINC000003624794 568864577 /nfs/dbraw/zinc/86/45/77/568864577.db2.gz QLKJROJYYPOPRG-LJQANCHMSA-N 0 0 423.473 2.468 50 0 HEAARN CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCN(c2ccccc2O)CC1 ZINC000057893882 568866146 /nfs/dbraw/zinc/86/61/46/568866146.db2.gz CHMYPHSPRMVUJD-UHFFFAOYSA-N 0 0 416.909 2.265 50 0 HEAARN CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000003249393 568867560 /nfs/dbraw/zinc/86/75/60/568867560.db2.gz GBXVCYCTCSZTHW-SFHVURJKSA-N 0 0 401.438 2.158 50 0 HEAARN O=S(=O)(c1ccc(Sc2n[nH]c(-c3ccccc3)n2)nc1)N1CCOCC1 ZINC000012591779 568868387 /nfs/dbraw/zinc/86/83/87/568868387.db2.gz GVLXFSWYGIPXBR-UHFFFAOYSA-N 0 0 403.489 2.039 50 0 HEAARN O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)N1CCOC1=O ZINC000012593748 568868552 /nfs/dbraw/zinc/86/85/52/568868552.db2.gz SCUJPBOBLZRLKD-UHFFFAOYSA-N 0 0 401.492 2.324 50 0 HEAARN Cn1nc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c2ccccc2c1=O ZINC000003262818 568869377 /nfs/dbraw/zinc/86/93/77/568869377.db2.gz KOKZGEZPNSGLGW-UHFFFAOYSA-N 0 0 414.468 2.199 50 0 HEAARN O=C(CSc1nnc2ccccn21)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000012600978 568869913 /nfs/dbraw/zinc/86/99/13/568869913.db2.gz LWBWBZGYAUVPOR-INIZCTEOSA-N 0 0 416.528 2.037 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NCC(=O)NCc2ccccc2)c1 ZINC000012609436 568871700 /nfs/dbraw/zinc/87/17/00/568871700.db2.gz IDCVTHYVVRKBNW-UHFFFAOYSA-N 0 0 405.520 2.454 50 0 HEAARN CCn1cc(C[NH+]2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)cn1 ZINC000299755283 568872597 /nfs/dbraw/zinc/87/25/97/568872597.db2.gz FQFWXVAQIRZDSK-OAQYLSRUSA-N 0 0 416.497 2.313 50 0 HEAARN O=C(CC[C@@]1(Cc2ccccc2)CCC(=O)N1)N1CCN(C(=O)c2ccco2)CC1 ZINC000299774243 568874553 /nfs/dbraw/zinc/87/45/53/568874553.db2.gz CKKREQLZQDCKHF-HSZRJFAPSA-N 0 0 409.486 2.236 50 0 HEAARN Cc1nnc(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)s1 ZINC000299781842 568874893 /nfs/dbraw/zinc/87/48/93/568874893.db2.gz XQEHBAZNKMWTOL-SFHVURJKSA-N 0 0 420.510 2.256 50 0 HEAARN Cc1nc(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)co1 ZINC000299802081 568876700 /nfs/dbraw/zinc/87/67/00/568876700.db2.gz WOPOPAYCQLUCGE-FQEVSTJZSA-N 0 0 403.454 2.393 50 0 HEAARN O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(I)cc1 ZINC000003611076 568919962 /nfs/dbraw/zinc/91/99/62/568919962.db2.gz POCAHACFHRRCKM-UHFFFAOYSA-N 0 0 413.215 2.094 50 0 HEAARN COc1ccc(S(=O)(=O)N[C@H](C(=O)NCCOc2ccccc2)C(C)C)cc1 ZINC000025643019 568878093 /nfs/dbraw/zinc/87/80/93/568878093.db2.gz HGNABWIOXNBIQJ-IBGZPJMESA-N 0 0 406.504 2.193 50 0 HEAARN CS(=O)(=O)NCCc1ccc(C(=O)NCc2ccc(Cn3cccn3)cc2)s1 ZINC000012626557 568878640 /nfs/dbraw/zinc/87/86/40/568878640.db2.gz YEXFHIJTCUMXAB-UHFFFAOYSA-N 0 0 418.544 2.015 50 0 HEAARN COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000003314505 568879077 /nfs/dbraw/zinc/87/90/77/568879077.db2.gz YKUGMIXOMAPMRQ-UHFFFAOYSA-N 0 0 424.906 2.300 50 0 HEAARN CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccnc2)cc1 ZINC000004035659 568879408 /nfs/dbraw/zinc/87/94/08/568879408.db2.gz YYRSRPFHUPYRDH-UHFFFAOYSA-N 0 0 404.517 2.077 50 0 HEAARN COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H]3CCCO3)c2)cc1 ZINC000003315949 568879446 /nfs/dbraw/zinc/87/94/46/568879446.db2.gz WFMYJTVBTDDCOW-GOSISDBHSA-N 0 0 404.488 2.429 50 0 HEAARN COc1ccc(CNC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3ccccc32)cc1OC ZINC000004046570 568880222 /nfs/dbraw/zinc/88/02/22/568880222.db2.gz KWQCRZYZZUPADN-KKSFZXQISA-N 0 0 410.426 2.180 50 0 biogenic HEAARN Cc1cc(=O)[nH]c2ccc(S(=O)(=O)NC[C@H]3CCCN(C(=O)C4CC4)C3)cc12 ZINC000670437949 568881643 /nfs/dbraw/zinc/88/16/43/568881643.db2.gz WDWGEDBOPRGHPT-CQSZACIVSA-N 0 0 403.504 2.176 50 0 HEAARN Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)C(=O)OC(C)(C)C)C2)cc1 ZINC000004062595 568881788 /nfs/dbraw/zinc/88/17/88/568881788.db2.gz LWJTVELJXVIRCE-HZPDHXFCSA-N 0 0 410.536 2.242 50 0 biogenic HEAARN COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)NC[C@@H]3CCCO3)C(C)(C)S[C@@H]21 ZINC000004074108 568882630 /nfs/dbraw/zinc/88/26/30/568882630.db2.gz ZEMOGYCHCQGORA-MAAWUACBSA-N 0 0 406.504 2.347 50 0 biogenic HEAARN CC(C)[C@@H](CNC(=O)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1)N1CCOCC1 ZINC000058087691 568884043 /nfs/dbraw/zinc/88/40/43/568884043.db2.gz BDAKPUORLKHREZ-PZJWPPBQSA-N 0 0 419.541 2.080 50 0 HEAARN O=C(CSc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000003342940 568884065 /nfs/dbraw/zinc/88/40/65/568884065.db2.gz MSCPEGZWPYKLIS-UHFFFAOYSA-N 0 0 417.512 2.453 50 0 HEAARN Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000003347571 568884895 /nfs/dbraw/zinc/88/48/95/568884895.db2.gz JBZAFVRGBMGZNO-UHFFFAOYSA-N 0 0 410.517 2.048 50 0 HEAARN Nc1nnc(SCC(=O)OCC(=O)Nc2ccc(Br)cc2F)s1 ZINC000003357009 568886915 /nfs/dbraw/zinc/88/69/15/568886915.db2.gz HFETVDUZUCVTKK-UHFFFAOYSA-N 0 0 421.273 2.296 50 0 HEAARN Cc1ccc(-n2cccn2)cc1S(=O)(=O)NC[C@H]1CC(=O)N(C2CCCC2)C1 ZINC000670440497 568892625 /nfs/dbraw/zinc/89/26/25/568892625.db2.gz XDVXRFFDXOZWOL-MRXNPFEDSA-N 0 0 402.520 2.250 50 0 HEAARN NS(=O)(=O)c1cnn(CCC(=O)NCCC(c2ccccc2)c2ccccc2)c1 ZINC000058150878 568892683 /nfs/dbraw/zinc/89/26/83/568892683.db2.gz AKJPPIITFCEURW-UHFFFAOYSA-N 0 0 412.515 2.259 50 0 HEAARN O=C(C[S@@](=O)Cc1c(F)cccc1Cl)N1CCN(C(=O)c2ccco2)CC1 ZINC000058159897 568894285 /nfs/dbraw/zinc/89/42/85/568894285.db2.gz YZWZKJFJVASYLH-HHHXNRCGSA-N 0 0 412.870 2.305 50 0 HEAARN COc1cc(OC)c(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC ZINC000003408730 568897625 /nfs/dbraw/zinc/89/76/25/568897625.db2.gz CUGUCSDRKVBQPW-GFCCVEGCSA-N 0 0 417.414 2.303 50 0 HEAARN Cc1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1-c1ccccc1 ZINC000003409909 568897938 /nfs/dbraw/zinc/89/79/38/568897938.db2.gz DQJMDXKNZIMIDI-UHFFFAOYSA-N 0 0 411.487 2.245 50 0 HEAARN CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(=O)N1CCCC1 ZINC000012670259 568907390 /nfs/dbraw/zinc/90/73/90/568907390.db2.gz HXDHULDBWFFPFN-MRXNPFEDSA-N 0 0 400.306 2.486 50 0 HEAARN COc1ccc(CNC(=O)COC(=O)c2cncc(Br)c2)cc1OC ZINC000003488619 568908992 /nfs/dbraw/zinc/90/89/92/568908992.db2.gz QXTKOEYXSHEPAR-UHFFFAOYSA-N 0 0 409.236 2.335 50 0 HEAARN Nc1nc(N2CCN(c3ccc(F)cc3)CC2)ncc1S(=O)(=O)c1ccccc1 ZINC000263616444 568910938 /nfs/dbraw/zinc/91/09/38/568910938.db2.gz IRVUDENIYCADFX-UHFFFAOYSA-N 0 0 413.478 2.357 50 0 HEAARN CCn1cc(CN(C)C(=O)c2nnn3c2CO[C@@H](c2ccc(OC)cc2)C3)c(C)n1 ZINC000263617369 568911397 /nfs/dbraw/zinc/91/13/97/568911397.db2.gz NKJDSWHBPWLTKQ-LJQANCHMSA-N 0 0 410.478 2.355 50 0 HEAARN Cc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1 ZINC000003521943 568912302 /nfs/dbraw/zinc/91/23/02/568912302.db2.gz SCZLKEVJVBHQSP-CYBMUJFWSA-N 0 0 413.455 2.375 50 0 HEAARN Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1C ZINC000003547349 568914287 /nfs/dbraw/zinc/91/42/87/568914287.db2.gz YXDDJZHLUOEHIE-UHFFFAOYSA-N 0 0 406.479 2.354 50 0 HEAARN O=C(CCNS(=O)(=O)c1cccnc1)N1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000031125984 568914813 /nfs/dbraw/zinc/91/48/13/568914813.db2.gz AKUFYNDTEZONGG-OAHLLOKOSA-N 0 0 414.487 2.297 50 0 HEAARN O=C(CSc1nnnn1Cc1cccs1)N1CCN(Cc2cccs2)CC1 ZINC000012695385 568916012 /nfs/dbraw/zinc/91/60/12/568916012.db2.gz KOKCEJMKSVULHM-UHFFFAOYSA-N 0 0 420.589 2.281 50 0 HEAARN COC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CCCCC1 ZINC000012699469 568917066 /nfs/dbraw/zinc/91/70/66/568917066.db2.gz MDNGOXBDFJXZEJ-UHFFFAOYSA-N 0 0 422.547 2.388 50 0 HEAARN Cc1nc(C)c(CC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(=O)[nH]1 ZINC000031215937 568919606 /nfs/dbraw/zinc/91/96/06/568919606.db2.gz PPJHNMMNCBUQNB-UHFFFAOYSA-N 0 0 408.424 2.292 50 0 HEAARN C[C@@]1(c2cccc3ccccc32)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O ZINC000003610675 568919996 /nfs/dbraw/zinc/91/99/96/568919996.db2.gz RRTPVZOWFQQIPW-QHCPKHFHSA-N 0 0 416.437 2.344 50 0 HEAARN CC[C@@H](C)NC(=O)CN(CC(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000012729111 568921113 /nfs/dbraw/zinc/92/11/13/568921113.db2.gz CWFZDOUXSNMJGZ-IAGOWNOFSA-N 0 0 411.568 2.124 50 0 HEAARN CCOC(=O)c1ccc(NC(=O)Cn2nc3ccc(SC(C)C)nn3c2=O)cc1 ZINC000045970849 568921495 /nfs/dbraw/zinc/92/14/95/568921495.db2.gz SOXPGHOHNBWAKI-UHFFFAOYSA-N 0 0 415.475 2.207 50 0 HEAARN O=C(c1cccc(Cl)c1)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)CC1 ZINC000031276504 568921527 /nfs/dbraw/zinc/92/15/27/568921527.db2.gz KFBKULCBKZAXPD-INIZCTEOSA-N 0 0 415.877 2.266 50 0 HEAARN CNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2nc3ccccc3[nH]2)c1 ZINC000012730982 568922370 /nfs/dbraw/zinc/92/23/70/568922370.db2.gz QBALYHKXCYNXPX-UHFFFAOYSA-N 0 0 409.265 2.486 50 0 HEAARN CCOc1ccc(C(=O)N[C@@H](C(=O)NC[C@@H](C(C)C)N2CCOCC2)C(C)C)cc1 ZINC000012735283 568924719 /nfs/dbraw/zinc/92/47/19/568924719.db2.gz VFTKPBCXZZGQOK-LEWJYISDSA-N 0 0 419.566 2.313 50 0 HEAARN COc1cccc(N2CCN(C(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)CC2)c1 ZINC000031358233 568924937 /nfs/dbraw/zinc/92/49/37/568924937.db2.gz STQUPRLIIHOBSH-HXUWFJFHSA-N 0 0 407.514 2.435 50 0 HEAARN Cc1c(Cl)cccc1NC(=O)CNC(=O)CNC(=O)NCc1ccc(F)cc1 ZINC000012736564 568925459 /nfs/dbraw/zinc/92/54/59/568925459.db2.gz RDYMNIDLUIECBO-UHFFFAOYSA-N 0 0 406.845 2.342 50 0 HEAARN CCOC(=O)c1noc(C)c1C(=O)Nc1ccc(I)cn1 ZINC000001398337 568925871 /nfs/dbraw/zinc/92/58/71/568925871.db2.gz CTGADHMEWAPYNV-UHFFFAOYSA-N 0 0 401.160 2.412 50 0 HEAARN Cc1c2cc(S(=O)(=O)N3CCOCC3)ccc2oc1C(=O)NCc1ccccn1 ZINC000003959305 568930499 /nfs/dbraw/zinc/93/04/99/568930499.db2.gz FDQNSADLRWHHRQ-UHFFFAOYSA-N 0 0 415.471 2.087 50 0 HEAARN CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1C ZINC000012747443 568933580 /nfs/dbraw/zinc/93/35/80/568933580.db2.gz FFQKQRNSDIMOKA-UHFFFAOYSA-N 0 0 417.531 2.474 50 0 HEAARN O=C(CCc1nc2ccccc2[nH]1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000012748372 568934704 /nfs/dbraw/zinc/93/47/04/568934704.db2.gz DXYANBLTWFAYOB-UHFFFAOYSA-N 0 0 414.487 2.155 50 0 HEAARN CNC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1OC ZINC000016649260 568935125 /nfs/dbraw/zinc/93/51/25/568935125.db2.gz YBMCABRVIVTRDY-UHFFFAOYSA-N 0 0 417.531 2.183 50 0 HEAARN COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1Cl ZINC000004099302 568942591 /nfs/dbraw/zinc/94/25/91/568942591.db2.gz LERMDBSLONGNIU-UHFFFAOYSA-N 0 0 414.853 2.091 50 0 HEAARN Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)NC1CCCCCCC1 ZINC000012759535 568943889 /nfs/dbraw/zinc/94/38/89/568943889.db2.gz LSTSTHSKOXCKSQ-UHFFFAOYSA-N 0 0 402.499 2.028 50 0 HEAARN CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc21 ZINC000004111263 568944152 /nfs/dbraw/zinc/94/41/52/568944152.db2.gz UQRCCFNOJPLRFM-XJKSGUPXSA-N 0 0 418.544 2.496 50 0 HEAARN CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCc2ccccc21 ZINC000012762189 568946340 /nfs/dbraw/zinc/94/63/40/568946340.db2.gz FZPPPLBTHMDPRO-FQEVSTJZSA-N 0 0 400.500 2.467 50 0 HEAARN O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000015539664 568947797 /nfs/dbraw/zinc/94/77/97/568947797.db2.gz BYEMOXVIMHWATL-UHFFFAOYSA-N 0 0 400.460 2.283 50 0 HEAARN FC(F)(F)c1ccc(-n2nnnc2CN2CCN(c3ccc(Cl)nn3)CC2)cc1 ZINC000084393057 568948371 /nfs/dbraw/zinc/94/83/71/568948371.db2.gz RYNQHIODWHZZSY-UHFFFAOYSA-N 0 0 424.818 2.447 50 0 HEAARN O=C(CN1CCS(=O)(=O)[C@H]2CCCC[C@@H]21)NCc1ccccc1OC(F)(F)F ZINC000084504816 568949711 /nfs/dbraw/zinc/94/97/11/568949711.db2.gz NDBHHJBXZWLZJD-HOCLYGCPSA-N 0 0 420.453 2.243 50 0 HEAARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1nc(N)c2ccccc2n1 ZINC000012768799 568949992 /nfs/dbraw/zinc/94/99/92/568949992.db2.gz BLZMNMSDSNDBRL-SFHVURJKSA-N 0 0 414.487 2.258 50 0 HEAARN C[C@H](NC(=O)CSc1nnc(-c2cccs2)n1CC(N)=O)c1ccccc1 ZINC000012769111 568950157 /nfs/dbraw/zinc/95/01/57/568950157.db2.gz XKOAHXBXFLURTM-LBPRGKRZSA-N 0 0 401.517 2.461 50 0 HEAARN O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCCCCC1 ZINC000004193441 568950844 /nfs/dbraw/zinc/95/08/44/568950844.db2.gz MJXJXOVVTALJLC-IRXDYDNUSA-N 0 0 407.561 2.312 50 0 HEAARN NS(=O)(=O)c1ccc(CCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000015600140 568954134 /nfs/dbraw/zinc/95/41/34/568954134.db2.gz BNUGNYZVBBSGQT-SFHVURJKSA-N 0 0 416.499 2.402 50 0 HEAARN CCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O ZINC000004249494 568954333 /nfs/dbraw/zinc/95/43/33/568954333.db2.gz JWELZTGMDTVXOD-ZDUSSCGKSA-N 0 0 413.478 2.112 50 0 HEAARN Cc1cn2c(nc3c2c(=O)n(Cc2cccc(C)c2)c(=O)n3C)n1Cc1ccco1 ZINC000004250721 568954762 /nfs/dbraw/zinc/95/47/62/568954762.db2.gz KCOUJDXLKSXLKU-UHFFFAOYSA-N 0 0 403.442 2.456 50 0 HEAARN Cc1ccc(Cc2nn3c(nnc3SCC(=O)NC3CCCCC3)[nH]c2=O)cc1 ZINC000004251418 568955132 /nfs/dbraw/zinc/95/51/32/568955132.db2.gz ZSQYUDJYBDGFCX-UHFFFAOYSA-N 0 0 412.519 2.253 50 0 HEAARN O=C(Cn1nc2n(c1=O)CCCCC2)Nc1ccc(I)cc1 ZINC000012780212 568957066 /nfs/dbraw/zinc/95/70/66/568957066.db2.gz LMRRCLOTPUKOSZ-UHFFFAOYSA-N 0 0 412.231 2.015 50 0 HEAARN COc1ccccc1N1CCN(C(=O)N[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1 ZINC000004272668 568957466 /nfs/dbraw/zinc/95/74/66/568957466.db2.gz JCAPUOFRIXJSND-QGZVFWFLSA-N 0 0 412.465 2.471 50 0 HEAARN O=C(CSc1ncnc2c1nnn2-c1cccc(Cl)c1)NC[C@@H]1CCCO1 ZINC000004273898 568957798 /nfs/dbraw/zinc/95/77/98/568957798.db2.gz CSWOYVPQGQRNNH-ZDUSSCGKSA-N 0 0 404.883 2.251 50 0 HEAARN Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2cc(F)ccc2F)cc1 ZINC000004286951 568959361 /nfs/dbraw/zinc/95/93/61/568959361.db2.gz CQTRWLPWTXTUJQ-UHFFFAOYSA-N 0 0 412.414 2.076 50 0 HEAARN CCNS(=O)(=O)c1ccc(C)c(C(=O)NCc2nc3cccc(C)c3n2C)c1 ZINC000084791111 568959725 /nfs/dbraw/zinc/95/97/25/568959725.db2.gz FGXKRVLZXVIQJD-UHFFFAOYSA-N 0 0 400.504 2.418 50 0 HEAARN O=C(CN1CCCc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000007975165 568959903 /nfs/dbraw/zinc/95/99/03/568959903.db2.gz LKXFGMJQGVWKPW-UHFFFAOYSA-N 0 0 415.515 2.099 50 0 HEAARN CCOC(=O)C1CCN(CC(=O)Nc2c3c(cccc3C)n(C)c2C(=O)OC)CC1 ZINC000004295482 568959993 /nfs/dbraw/zinc/95/99/93/568959993.db2.gz HEVVJHICERUQDY-UHFFFAOYSA-N 0 0 415.490 2.487 50 0 HEAARN COCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012785829 568960067 /nfs/dbraw/zinc/96/00/67/568960067.db2.gz KKRKWHVKDDDGGX-UHFFFAOYSA-N 0 0 412.490 2.037 50 0 HEAARN CC1=NN(Cc2ccc(Cl)c(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 ZINC000004316626 568962365 /nfs/dbraw/zinc/96/23/65/568962365.db2.gz LBBLSBTVGKJUGF-UHFFFAOYSA-N 0 0 407.261 2.137 50 0 HEAARN COc1ccc(CNC(=O)[C@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)cc1 ZINC000015672181 568962641 /nfs/dbraw/zinc/96/26/41/568962641.db2.gz SSPRJFPROSKRQH-HNNXBMFYSA-N 0 0 415.519 2.206 50 0 HEAARN O=C(CSc1nc2nccnc2c(=O)n1C[C@H]1CCCO1)Nc1ccc(F)cc1 ZINC000015674635 568963052 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O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)Nc2ccccc2)CC1 ZINC000008116834 568974341 /nfs/dbraw/zinc/97/43/41/568974341.db2.gz QNQQLIUPZFWFEJ-UHFFFAOYSA-N 0 0 406.442 2.049 50 0 HEAARN COc1cccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c1 ZINC000008132768 568975812 /nfs/dbraw/zinc/97/58/12/568975812.db2.gz IQLKZUVCNMRLIW-UHFFFAOYSA-N 0 0 404.488 2.418 50 0 HEAARN Cc1cccc(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1C ZINC000008134319 568976619 /nfs/dbraw/zinc/97/66/19/568976619.db2.gz SNQDTABHKQTAAR-UHFFFAOYSA-N 0 0 411.487 2.231 50 0 HEAARN CCCCc1ccc(-n2c(C)c(C)n3c2nc2c3c(=O)n(CCCO)c(=O)n2C)cc1 ZINC000004303862 568977231 /nfs/dbraw/zinc/97/72/31/568977231.db2.gz WYLMGOVRMXRQAR-UHFFFAOYSA-N 0 0 423.517 2.480 50 0 HEAARN CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc3c(cc1C(C)=O)OCO3)C2=O ZINC000004308200 568977974 /nfs/dbraw/zinc/97/79/74/568977974.db2.gz ANNKVJTTZVUEQO-UHFFFAOYSA-N 0 0 415.446 2.447 50 0 HEAARN O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)NCc1ccc2c(c1)OCO2 ZINC000008157184 568978641 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C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1ncnc2sccc21 ZINC000016806743 569263282 /nfs/dbraw/zinc/26/32/82/569263282.db2.gz BMYDLNKHIXDILI-SNVBAGLBSA-N 0 0 420.541 2.409 50 0 HEAARN COc1cccc(CNC(=O)CCc2csc(NC(=O)c3ccc(=O)[nH]c3)n2)c1 ZINC000016851305 569266085 /nfs/dbraw/zinc/26/60/85/569266085.db2.gz NXFDGGOUHJVDNJ-UHFFFAOYSA-N 0 0 412.471 2.341 50 0 HEAARN CC(C)[C@@H](C(=O)NCc1cccc(NC(=O)c2ccco2)c1)N1CCCS1(=O)=O ZINC000089791099 569266278 /nfs/dbraw/zinc/26/62/78/569266278.db2.gz DCAIPGZEUHZSIO-SFHVURJKSA-N 0 0 419.503 2.208 50 0 HEAARN CNC(=O)c1ccsc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC000016916912 569267321 /nfs/dbraw/zinc/26/73/21/569267321.db2.gz UHLAYYGWJBHRQO-GFCCVEGCSA-N 0 0 413.546 2.351 50 0 HEAARN COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCC([C@@H](O)c3nccn3C)CC2)c1 ZINC000089904595 569268078 /nfs/dbraw/zinc/26/80/78/569268078.db2.gz IORWHUMIWBMVIQ-QVKFZJNVSA-N 0 0 416.522 2.060 50 0 HEAARN C[C@@H](CNC(=O)c1ccc(S(N)(=O)=O)c(Br)c1)Oc1ccccc1 ZINC000089901213 569268215 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COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N23)c(OC)c1 ZINC000002096661 569281006 /nfs/dbraw/zinc/28/10/06/569281006.db2.gz LTOKCVCKJPYEAG-PGRDOPGGSA-N 0 0 405.454 2.500 50 0 biogenic HEAARN CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002096320 569281080 /nfs/dbraw/zinc/28/10/80/569281080.db2.gz UPLKHHPGLRIOGG-AABGKKOBSA-N 0 0 422.529 2.115 50 0 biogenic HEAARN CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCO)CC(=O)N12 ZINC000002108903 569283823 /nfs/dbraw/zinc/28/38/23/569283823.db2.gz DVVSYAZDRPABDL-WMZHIEFXSA-N 0 0 419.481 2.244 50 0 biogenic HEAARN CC[C@]1(C)NC(=O)N(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)C1=O ZINC000252443967 569285827 /nfs/dbraw/zinc/28/58/27/569285827.db2.gz GYECYOCUBAEXLM-NQIIRXRSSA-N 0 0 412.515 2.447 50 0 HEAARN Cc1ccc(Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000863249 569287670 /nfs/dbraw/zinc/28/76/70/569287670.db2.gz YCTYAIHPZVTELQ-UHFFFAOYSA-N 0 0 403.486 2.427 50 0 HEAARN Cc1cc2c(cc1S(=O)(=O)Nc1ccc3c(c1)C(C)(C)C(=O)N3)OCC(=O)N2 ZINC000252478258 569288578 /nfs/dbraw/zinc/28/85/78/569288578.db2.gz AGZCNVNXADGNPC-UHFFFAOYSA-N 0 0 401.444 2.356 50 0 HEAARN CC[C@@H](C)[C@@H](CO)NC(=O)CCC(=O)N1CCN(c2nsc3ccccc32)CC1 ZINC000252478892 569288865 /nfs/dbraw/zinc/28/88/65/569288865.db2.gz AWUSCBOWBYWKPM-NVXWUHKLSA-N 0 0 418.563 2.248 50 0 HEAARN COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C)c(C)c2)c(=O)[nH]c1=O ZINC000012799663 569291718 /nfs/dbraw/zinc/29/17/18/569291718.db2.gz QLXKGRKJZKVJKZ-UHFFFAOYSA-N 0 0 422.485 2.229 50 0 HEAARN O=C(C[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H](CO)c1ccccc1 ZINC000252533065 569292637 /nfs/dbraw/zinc/29/26/37/569292637.db2.gz FUJKXBTWUWJHDT-WOJBJXKFSA-N 0 0 420.469 2.075 50 0 HEAARN CSCC[C@@H](NC(=O)c1nn(C)c(=O)c2ccccc21)c1nnc2ccccn21 ZINC000252537984 569293228 /nfs/dbraw/zinc/29/32/28/569293228.db2.gz MMMAJBZPNIILNB-OAHLLOKOSA-N 0 0 408.487 2.200 50 0 HEAARN CCn1c(-c2ccncc2)nnc1S(=O)(=O)[C@H](C)C(=O)N[C@@H]1CCCC[C@H]1C 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571113255 /nfs/dbraw/zinc/11/32/55/571113255.db2.gz SDFBVBIVPSBEPI-UHFFFAOYSA-N 0 0 403.551 2.219 50 0 HEAARN CC(C)N1c2ccccc2[C@@H](NC(=O)C(=O)NCCc2c[nH]c3ccccc23)C1=O ZINC000008764766 571114972 /nfs/dbraw/zinc/11/49/72/571114972.db2.gz KNSVBXCWPGSUCV-HXUWFJFHSA-N 0 0 404.470 2.439 50 0 biogenic HEAARN COc1ccc(NC(C)=O)cc1NC(=O)CCNS(=O)(=O)c1ccc(F)cc1 ZINC000008766938 571115746 /nfs/dbraw/zinc/11/57/46/571115746.db2.gz JBIQCRKTCWQDBS-UHFFFAOYSA-N 0 0 409.439 2.100 50 0 HEAARN O=C(NCCO)c1ccc(CSc2nc(=O)c3c4c(sc3[nH]2)CCC4)cc1 ZINC000008816922 571121324 /nfs/dbraw/zinc/12/13/24/571121324.db2.gz JMTFLTRFAUOGLX-UHFFFAOYSA-N 0 0 401.513 2.488 50 0 HEAARN CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCNS(=O)(=O)c1ccccc1 ZINC000039214321 571121352 /nfs/dbraw/zinc/12/13/52/571121352.db2.gz ZTCJGODKNRCTCY-UHFFFAOYSA-N 0 0 404.488 2.175 50 0 HEAARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)Nc2nc[nH]n2)c1 ZINC000039976606 571135622 /nfs/dbraw/zinc/13/56/22/571135622.db2.gz MFBALWMFEXTJGS-UHFFFAOYSA-N 0 0 401.448 2.199 50 0 HEAARN COc1ccccc1[C@H](NC(=O)CNC(=O)NCc1ccccc1)c1nccn1C ZINC000040015894 571138684 /nfs/dbraw/zinc/13/86/84/571138684.db2.gz OKKHZLLDTAAWML-FQEVSTJZSA-N 0 0 407.474 2.134 50 0 HEAARN O=C([C@H]1CC(=O)Nc2cc(F)ccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000040033512 571141053 /nfs/dbraw/zinc/14/10/53/571141053.db2.gz RDMBONFVKKVWEB-KRWDZBQOSA-N 0 0 411.433 2.325 50 0 HEAARN COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc3n[nH]nc3c2)CC1 ZINC000040033894 571141124 /nfs/dbraw/zinc/14/11/24/571141124.db2.gz SUSBIAKGAXRWOH-SFHVURJKSA-N 0 0 413.865 2.283 50 0 HEAARN COC(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 ZINC000040039659 571141983 /nfs/dbraw/zinc/14/19/83/571141983.db2.gz ANIQLZPKZPAYEH-HZPDHXFCSA-N 0 0 413.474 2.187 50 0 HEAARN COC(=O)c1cc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c(F)cc1F ZINC000040051104 571145111 /nfs/dbraw/zinc/14/51/11/571145111.db2.gz VFNFXMHYQBSMAP-UHFFFAOYSA-N 0 0 409.389 2.335 50 0 HEAARN COc1ccccc1[C@@H](NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1nccn1C ZINC000040057677 571145855 /nfs/dbraw/zinc/14/58/55/571145855.db2.gz APJOWMDVPPGUJB-LJQANCHMSA-N 0 0 406.442 2.155 50 0 HEAARN O=C(NC[C@@H](c1ccccc1)N1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2F)C1 ZINC000040059913 571146938 /nfs/dbraw/zinc/14/69/38/571146938.db2.gz OGTTULDBIYBETN-NQIIRXRSSA-N 0 0 411.477 2.368 50 0 HEAARN COC(=O)c1ccc(C)c(OCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c1 ZINC000040060531 571147230 /nfs/dbraw/zinc/14/72/30/571147230.db2.gz GFFHCTCNZSGQBS-KRWDZBQOSA-N 0 0 409.504 2.119 50 0 HEAARN CCOC(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3Br)C2)CC1 ZINC000040068988 571149128 /nfs/dbraw/zinc/14/91/28/571149128.db2.gz CJKJTFOGPFWJNZ-CYBMUJFWSA-N 0 0 424.295 2.103 50 0 HEAARN COc1ccc(C(=O)N2CCN(Cn3nc(C(F)(F)F)n(C)c3=S)CC2)cc1 ZINC000040083008 571156470 /nfs/dbraw/zinc/15/64/70/571156470.db2.gz PATTXINKYBIWQY-UHFFFAOYSA-N 0 0 415.441 2.394 50 0 HEAARN CC(C)c1ccc(-c2nc(C(=O)NCCN3CCS(=O)(=O)CC3)cs2)cc1 ZINC000040088548 571158704 /nfs/dbraw/zinc/15/87/04/571158704.db2.gz HXBQGBRAWZVVEY-UHFFFAOYSA-N 0 0 407.561 2.394 50 0 HEAARN COc1ccccc1Nc1ncccc1C(=O)Nc1ccc(N2CCNC(=O)C2)nc1 ZINC000040089078 571159255 /nfs/dbraw/zinc/15/92/55/571159255.db2.gz ANCAOYGGPZXBMG-UHFFFAOYSA-N 0 0 418.457 2.417 50 0 HEAARN CCc1ccc(OCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000008938920 571166188 /nfs/dbraw/zinc/16/61/88/571166188.db2.gz SZYXUEVKUJLXQM-UHFFFAOYSA-N 0 0 422.478 2.427 50 0 HEAARN O=C(Nc1cccc(N2CCNC2=O)c1)c1sccc1S(=O)(=O)N1CCCC1 ZINC000040108529 571168170 /nfs/dbraw/zinc/16/81/70/571168170.db2.gz YZXFLKKLJJEWIF-UHFFFAOYSA-N 0 0 420.516 2.315 50 0 HEAARN C[C@H](C(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1)n1cnc2ccccc21 ZINC000040111532 571169712 /nfs/dbraw/zinc/16/97/12/571169712.db2.gz COUDPROESQXHTJ-QGZVFWFLSA-N 0 0 405.502 2.301 50 0 HEAARN O=C(NCCOc1cccc(Cl)c1)C1CCN(c2ccc3nncn3n2)CC1 ZINC000040113512 571171275 /nfs/dbraw/zinc/17/12/75/571171275.db2.gz VEMHFPUPEZXTRB-UHFFFAOYSA-N 0 0 400.870 2.189 50 0 HEAARN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccnc2N2CCCC2)n(C)c1 ZINC000040114413 571172023 /nfs/dbraw/zinc/17/20/23/571172023.db2.gz ODKMTCBNUMIBSN-UHFFFAOYSA-N 0 0 405.524 2.303 50 0 HEAARN COc1cccc(CNC(=O)CN2Cc3ccccc3C[C@@H]2C(=O)N2CCCC2)c1 ZINC000040120331 571176243 /nfs/dbraw/zinc/17/62/43/571176243.db2.gz PGLQTUVIZSVYHN-JOCHJYFZSA-N 0 0 407.514 2.361 50 0 HEAARN CCOC(=O)N(C)CC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000040121080 571176876 /nfs/dbraw/zinc/17/68/76/571176876.db2.gz OXDDPOCNPWMKPX-UHFFFAOYSA-N 0 0 403.401 2.318 50 0 HEAARN O=C(CCNC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)N1CCCc2ccccc21 ZINC000040122547 571178181 /nfs/dbraw/zinc/17/81/81/571178181.db2.gz YRANRNSCMFVTJQ-UHFFFAOYSA-N 0 0 419.481 2.435 50 0 HEAARN CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2ccnc(N(C)C)c2)c1 ZINC000040129561 571180576 /nfs/dbraw/zinc/18/05/76/571180576.db2.gz JIEBPCVZILRIHB-UHFFFAOYSA-N 0 0 419.551 2.496 50 0 HEAARN CC(C)CCNC(=O)C1CCN(C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)CC1 ZINC000040146881 571196710 /nfs/dbraw/zinc/19/67/10/571196710.db2.gz BLINTJOVSPBREW-UHFFFAOYSA-N 0 0 413.518 2.350 50 0 HEAARN O=C1CCCN1c1ccc(S(=O)(=O)N2CCNC(=O)C[C@H]2c2ccccc2)cc1 ZINC000040149725 571196966 /nfs/dbraw/zinc/19/69/66/571196966.db2.gz DOEXPMOKSWTSMH-IBGZPJMESA-N 0 0 413.499 2.065 50 0 HEAARN CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000040150013 571198466 /nfs/dbraw/zinc/19/84/66/571198466.db2.gz REVSZRUTQYCWGA-UHFFFAOYSA-N 0 0 412.446 2.075 50 0 HEAARN CN(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)cc1Cl ZINC000040153032 571200610 /nfs/dbraw/zinc/20/06/10/571200610.db2.gz UAYLEFHCPAWXQO-UHFFFAOYSA-N 0 0 412.899 2.007 50 0 HEAARN NS(=O)(=O)c1ccc(NC(=O)CCN2CCO[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000040153708 571201138 /nfs/dbraw/zinc/20/11/38/571201138.db2.gz CHTVYABNXSXDAA-GOSISDBHSA-N 0 0 423.922 2.390 50 0 HEAARN Cc1cc(C)cc(NC(=O)Cn2c3cccnc3c(=O)n(Cc3cccnc3)c2=O)c1 ZINC000009001316 571209370 /nfs/dbraw/zinc/20/93/70/571209370.db2.gz VMFNKPQCYJEKEB-UHFFFAOYSA-N 0 0 415.453 2.257 50 0 HEAARN Cc1ccc(C)c(NC(=O)Cn2c3cccnc3c(=O)n(Cc3cccnc3)c2=O)c1 ZINC000009001312 571209463 /nfs/dbraw/zinc/20/94/63/571209463.db2.gz MJCMARMRWONMQX-UHFFFAOYSA-N 0 0 415.453 2.257 50 0 HEAARN COc1cc(Cn2c3cccnc3c(=O)n(Cc3ccncc3)c2=O)cc(OC)c1 ZINC000009001683 571209806 /nfs/dbraw/zinc/20/98/06/571209806.db2.gz WGTYGCGAHGRONP-UHFFFAOYSA-N 0 0 404.426 2.067 50 0 HEAARN Cc1cccc(CC(=O)NCCn2ncc3c2ncn(Cc2cccc(F)c2)c3=O)c1 ZINC000009016715 571211591 /nfs/dbraw/zinc/21/15/91/571211591.db2.gz MIMAMKDJCIZWQM-UHFFFAOYSA-N 0 0 419.460 2.448 50 0 HEAARN COc1ccc(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1C ZINC000009037423 571214015 /nfs/dbraw/zinc/21/40/15/571214015.db2.gz TUZBQANBBDFXBY-CQSZACIVSA-N 0 0 418.471 2.064 50 0 HEAARN CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)NCCC2=CCCCC2)n1 ZINC000009038050 571214286 /nfs/dbraw/zinc/21/42/86/571214286.db2.gz RQCKGRAXIHWTPI-UHFFFAOYSA-N 0 0 412.494 2.162 50 0 HEAARN CN(C)c1ccc(Cc2nn3c(=O)/c(=C/c4cccc(Cl)c4)sc3nc2=O)cc1 ZINC000009060904 571217530 /nfs/dbraw/zinc/21/75/30/571217530.db2.gz MAWSLHBBWRIWAS-PDGQHHTCSA-N 0 0 424.913 2.369 50 0 HEAARN COC(=O)[C@@H]1c2sc(=O)[nH]c2Sc2c(O)n(-c3ccc(Cl)cc3)c(O)c21 ZINC000245225769 571217712 /nfs/dbraw/zinc/21/77/12/571217712.db2.gz NENBHCDKYAJCPI-QXEWZRGKSA-N 0 0 410.860 2.010 50 0 HEAARN C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(CN3CC(=O)N4CSC[C@H]4C3=O)cc2)C1 ZINC000245245760 571220484 /nfs/dbraw/zinc/22/04/84/571220484.db2.gz QNTHBAGWHLLQRM-RKVPGOIHSA-N 0 0 401.532 2.048 50 0 HEAARN CCOC(=O)N1CCN(C(=O)Nc2ccccc2S(=O)(=O)N2CCCCC2)CC1 ZINC000069350145 571221648 /nfs/dbraw/zinc/22/16/48/571221648.db2.gz QCZSTEROKMITDJ-UHFFFAOYSA-N 0 0 424.523 2.167 50 0 HEAARN COCCNC(=O)[C@@H]1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21 ZINC000009103770 571221925 /nfs/dbraw/zinc/22/19/25/571221925.db2.gz CCYHLZCOURDWAM-GFCCVEGCSA-N 0 0 403.460 2.307 50 0 HEAARN COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cccc(NS(C)(=O)=O)c2)c1C ZINC000009127942 571226955 /nfs/dbraw/zinc/22/69/55/571226955.db2.gz AEZOFCYMIWDATK-LBPRGKRZSA-N 0 0 422.459 2.218 50 0 HEAARN Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)Nc3c[nH]ccc3=O)cc2)cc1 ZINC000069440558 571227982 /nfs/dbraw/zinc/22/79/82/571227982.db2.gz IYMUOBLJGZXRIW-UHFFFAOYSA-N 0 0 420.468 2.252 50 0 HEAARN CCc1cc(=O)[nH]c(-c2cccc(NC(=O)NCc3ccc(-n4cncn4)nc3)c2)n1 ZINC000069453774 571228292 /nfs/dbraw/zinc/22/82/92/571228292.db2.gz DEKVMECCUQSEEI-UHFFFAOYSA-N 0 0 416.445 2.297 50 0 HEAARN O=C1COc2ccc(C3=Nn4c(nnc4[C@H]4COc5ccccc5O4)SC3)cc2N1 ZINC000009169659 571233483 /nfs/dbraw/zinc/23/34/83/571233483.db2.gz GTDGMPJFBWCADB-QGZVFWFLSA-N 0 0 421.438 2.480 50 0 HEAARN O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccc(F)cc12 ZINC000009184491 571234742 /nfs/dbraw/zinc/23/47/42/571234742.db2.gz UQMNOVWSCYYCQJ-UHFFFAOYSA-N 0 0 408.433 2.449 50 0 HEAARN CCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(OC)cc(OC)c3)c2N)cc1 ZINC000009226893 571239034 /nfs/dbraw/zinc/23/90/34/571239034.db2.gz PSGQRKQPUKFCRQ-UHFFFAOYSA-N 0 0 424.461 2.331 50 0 HEAARN COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3C)c2N)cc1OC ZINC000009226922 571239048 /nfs/dbraw/zinc/23/90/48/571239048.db2.gz QPGKEAYBLSANQX-UHFFFAOYSA-N 0 0 424.461 2.385 50 0 HEAARN COC(=O)c1nn(C[C@H](O)COc2c(C)cccc2C)c(=O)c2noc(C3CC3)c21 ZINC000069740570 571242243 /nfs/dbraw/zinc/24/22/43/571242243.db2.gz CFNCTXCYQXWDQY-AWEZNQCLSA-N 0 0 413.430 2.105 50 0 HEAARN CCc1ccccc1NC(=O)CN(C)C(=O)CNC(=O)c1ccc(Br)o1 ZINC000009253259 571242822 /nfs/dbraw/zinc/24/28/22/571242822.db2.gz NYUBEBGLHIRXNO-UHFFFAOYSA-N 0 0 422.279 2.431 50 0 HEAARN Cc1cc(-c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)s2)on1 ZINC000009268961 571244270 /nfs/dbraw/zinc/24/42/70/571244270.db2.gz HBYHFCWCLWEGAZ-UHFFFAOYSA-N 0 0 407.473 2.451 50 0 HEAARN Cc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3)n2C)s1 ZINC000009289732 571245492 /nfs/dbraw/zinc/24/54/92/571245492.db2.gz WHGGRFCXNDGNIX-UHFFFAOYSA-N 0 0 417.520 2.195 50 0 HEAARN CC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 ZINC000009305952 571246662 /nfs/dbraw/zinc/24/66/62/571246662.db2.gz NFFYVVVDRPGJNK-STQMWFEESA-N 0 0 403.323 2.113 50 0 HEAARN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(C2CCCCC2)c1[O-] ZINC000009330061 571248558 /nfs/dbraw/zinc/24/85/58/571248558.db2.gz ZQOIJGBQXQWFPO-IBGZPJMESA-N 0 0 410.474 2.472 50 0 biogenic HEAARN CCc1[nH]c(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1C(=O)OC ZINC000009335618 571248936 /nfs/dbraw/zinc/24/89/36/571248936.db2.gz KIPSIIWFFZMWHQ-LBPRGKRZSA-N 0 0 416.430 2.263 50 0 HEAARN COc1ccc(CC(=O)Nc2nnc(SCC(=O)NC3=NCCS3)s2)cc1 ZINC000009369131 571252525 /nfs/dbraw/zinc/25/25/25/571252525.db2.gz YXAAWCMTCKRIER-UHFFFAOYSA-N 0 0 423.545 2.039 50 0 HEAARN Cc1ccc2c(CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3N3CCCCC3)coc2c1C ZINC000069981101 571252570 /nfs/dbraw/zinc/25/25/70/571252570.db2.gz GUTZEMSETPCQCK-RBUKOAKNSA-N 0 0 404.532 2.360 50 0 HEAARN C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2nnc(-c3ccco3)o2)C1=O ZINC000009376880 571252913 /nfs/dbraw/zinc/25/29/13/571252913.db2.gz BKCSUIQUGZEUOS-HXUWFJFHSA-N 0 0 410.386 2.458 50 0 HEAARN O=C(c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1)N1CCOCC1 ZINC000009378641 571253486 /nfs/dbraw/zinc/25/34/86/571253486.db2.gz IRFURFSSTOSNQY-UHFFFAOYSA-N 0 0 418.471 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571268852 /nfs/dbraw/zinc/26/88/52/571268852.db2.gz KPYNDWZFLUTLAG-UHFFFAOYSA-N 0 0 403.826 2.272 50 0 HEAARN O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC1CCCCCC1 ZINC000009575922 571269707 /nfs/dbraw/zinc/26/97/07/571269707.db2.gz UPSQLSRCLYJPEV-INIZCTEOSA-N 0 0 401.463 2.455 50 0 HEAARN COC(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 ZINC000009576645 571269840 /nfs/dbraw/zinc/26/98/40/571269840.db2.gz DZEFRYZSLXFODT-UHFFFAOYSA-N 0 0 410.879 2.307 50 0 HEAARN O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NC1CCCC1 ZINC000009578363 571270047 /nfs/dbraw/zinc/27/00/47/571270047.db2.gz AFXKTKYVTGXTML-UHFFFAOYSA-N 0 0 424.530 2.248 50 0 HEAARN CC(C)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccncc1 ZINC000009580822 571270523 /nfs/dbraw/zinc/27/05/23/571270523.db2.gz OYUISWZNJOAHMS-SPEDKVCISA-N 0 0 424.526 2.109 50 0 HEAARN Cn1nc(-c2ccccc2)cc1C(=O)N1CCN(c2ccc(-n3ccnc3)nn2)CC1 ZINC000070641100 571270790 /nfs/dbraw/zinc/27/07/90/571270790.db2.gz DSYJTWVJNSVDAC-UHFFFAOYSA-N 0 0 414.473 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