smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1CCC(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)CC1 ZINC000009831264 193898471 /nfs/dbraw/zinc/89/84/71/193898471.db2.gz LJMNKQDKMKTXDF-UHFFFAOYSA-N 0 0 443.551 3.720 10 0 IHAERN Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)n2)cc1 ZINC000002941024 132259345 /nfs/dbraw/zinc/25/93/45/132259345.db2.gz CVYNROFAIGVRGP-OAQYLSRUSA-N 0 0 430.552 3.655 10 0 IHAERN CCCNC(=O)CN(C)c1nn2c(nc(-c3ccc(OC)cc3)c2NC2CCCC2)s1 ZINC000035481357 519874684 /nfs/dbraw/zinc/87/46/84/519874684.db2.gz ARZPUINCFRJHJP-UHFFFAOYSA-N 0 0 442.589 3.783 10 0 IHAERN CCOC(=O)[C@H]1CCCN(Cc2nnn(-c3ccc(F)c(Cl)c3)c2-c2ccncc2)C1 ZINC000057345309 521301954 /nfs/dbraw/zinc/30/19/54/521301954.db2.gz KAKREXJUITVARD-INIZCTEOSA-N 0 0 443.910 3.897 10 0 IHAERN COC[C@@H]1CCCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)C1 ZINC000012281375 522447125 /nfs/dbraw/zinc/44/71/25/522447125.db2.gz BIKGXNCTNVJMRO-MZNJEOGPSA-N 0 0 446.975 3.554 10 0 IHAERN COCCCN(CC(=O)N1CCS[C@H]1c1ccc(OC)cc1)Cc1ccccc1F ZINC000035843564 523237613 /nfs/dbraw/zinc/23/76/13/523237613.db2.gz UTCQBELQLOZHEI-QHCPKHFHSA-N 0 0 432.561 3.947 10 0 IHAERN Cc1ccc(C)c(C(=O)N2CCC(COc3ccccc3C(=O)N3CCOCC3)CC2)c1 ZINC000033310386 524084205 /nfs/dbraw/zinc/08/42/05/524084205.db2.gz YEDFOKCJKLDHMR-UHFFFAOYSA-N 0 0 436.552 3.707 10 0 IHAERN COc1ccc(Cl)cc1S(=O)(=O)NCc1nc2c(C)cccc2c(N2CCCC2)n1 ZINC000012245756 524249305 /nfs/dbraw/zinc/24/93/05/524249305.db2.gz FHAPJGIRXRSRHN-UHFFFAOYSA-N 0 0 446.960 3.679 10 0 IHAERN C[C@@H](CNC(=O)c1ccc2ccccc2n1)Oc1cccc(CN(C)Cc2cnccn2)c1 ZINC000012135736 524721093 /nfs/dbraw/zinc/72/10/93/524721093.db2.gz RNDANHGQUOGUQC-IBGZPJMESA-N 0 0 441.535 3.854 10 0 IHAERN COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)N2CCCC2)c1 ZINC000036059343 524896262 /nfs/dbraw/zinc/89/62/62/524896262.db2.gz GCOJNFXIKDZDLO-LEWJYISDSA-N 0 0 442.943 3.835 10 0 IHAERN COc1cccc(-c2cc(OCC(=O)[O-])nc(NC3CC[NH+](Cc4ccccc4)CC3)n2)c1 ZINC000073709134 525707795 /nfs/dbraw/zinc/70/77/95/525707795.db2.gz DDYLNOSFTZZIGA-UHFFFAOYSA-N 0 0 448.523 3.692 10 0 IHAERN COc1cccc(CN2C[C@@H](C(=O)N3CCc4[nH]c5c(cccc5C)c4C3)CCC2=O)c1 ZINC000012755639 525953518 /nfs/dbraw/zinc/95/35/18/525953518.db2.gz XKUKKWBYOFQAIN-IBGZPJMESA-N 0 0 431.536 3.808 10 0 IHAERN O=C([O-])[C@H]1CCC[N@H+](Cc2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)C1 ZINC000057345436 526322890 /nfs/dbraw/zinc/32/28/90/526322890.db2.gz USRQBMHRFMNTDC-HNNXBMFYSA-N 0 0 447.417 3.525 10 0 IHAERN O=C(NCCc1csc(-c2ccccc2)n1)[C@H]1CSCN1C(=O)c1ccc(F)cc1 ZINC000021714078 526454373 /nfs/dbraw/zinc/45/43/73/526454373.db2.gz CKKBFSVLRFIBFH-LJQANCHMSA-N 0 0 441.553 3.823 10 0 IHAERN O=C(CC[C@H]1CCCN(C(=O)c2cc3ccccc3o2)C1)N1CCN(c2ccccn2)CC1 ZINC000012464423 526568992 /nfs/dbraw/zinc/56/89/92/526568992.db2.gz FMYMBZZSXUMVHF-HXUWFJFHSA-N 0 0 446.551 3.809 10 0 IHAERN O=C(CCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)Nc1cccc(C(F)(F)F)c1 ZINC000015736278 526666152 /nfs/dbraw/zinc/66/61/52/526666152.db2.gz NJDRBZZJTFYVEN-UHFFFAOYSA-N 0 0 445.376 3.609 10 0 IHAERN O=C(c1ccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)cc1)N1CCCCCC1 ZINC000035459119 526668572 /nfs/dbraw/zinc/66/85/72/526668572.db2.gz OODUUQVXUKNANT-QHCPKHFHSA-N 0 0 431.536 3.854 10 0 IHAERN O=C(NCc1ccccc1)[C@H](c1ccncc1)N(C(=O)c1csnn1)c1cccc(F)c1 ZINC000012870231 526736117 /nfs/dbraw/zinc/73/61/17/526736117.db2.gz USRWUELIMJJOIP-NRFANRHFSA-N 0 0 447.495 3.777 10 0 IHAERN O=C(NCc1cccs1)C1CCN(C(=O)c2ccc3c(c2)nnn3C2CCCC2)CC1 ZINC000015863274 526781474 /nfs/dbraw/zinc/78/14/74/526781474.db2.gz UXSPJGZBQBEGKF-UHFFFAOYSA-N 0 0 437.569 3.777 10 0 IHAERN O=C1CN(Cc2cccc3nccnc23)C[C@@H](OCc2ccccn2)CN1C1CCCCC1 ZINC000020778783 527004238 /nfs/dbraw/zinc/00/42/38/527004238.db2.gz DCFSRGGZSKQZSA-HSZRJFAPSA-N 0 0 445.567 3.587 10 0 IHAERN CCC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)[C@@H](C)CC ZINC000036071213 556592219 /nfs/dbraw/zinc/59/22/19/556592219.db2.gz ZOYQNWLDANSGPP-FQEVSTJZSA-N 0 0 437.588 3.528 10 0 IHAERN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(Br)cc2)c[nH]1)C(C)C ZINC000095601765 556758273 /nfs/dbraw/zinc/75/82/73/556758273.db2.gz TZHRRTXGQGGNBM-IRXDYDNUSA-N 0 0 449.349 3.883 10 0 IHAERN Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)o1 ZINC000008671700 562960919 /nfs/dbraw/zinc/96/09/19/562960919.db2.gz DDLJZFAOSJTJLL-INIZCTEOSA-N 0 0 441.505 3.824 10 0 IHAERN COc1ccc(-c2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)cc1OC ZINC000008688071 562963156 /nfs/dbraw/zinc/96/31/56/562963156.db2.gz DVPDOKXVLZZTST-UHFFFAOYSA-N 0 0 426.476 3.971 10 0 IHAERN O=C(NC[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(-c3cc[nH]n3)cc21)c1ccc(F)cc1 ZINC000045259223 563127570 /nfs/dbraw/zinc/12/75/70/563127570.db2.gz SMOJVTPALLWLKJ-LJQANCHMSA-N 0 0 434.349 3.966 10 0 IHAERN CCCNC(=O)[C@H](CC)n1c2ccccc2c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O ZINC000037420169 569195461 /nfs/dbraw/zinc/19/54/61/569195461.db2.gz AOOLJTUPPQYPDS-KRWDZBQOSA-N 0 0 433.430 3.649 10 0 IHAERN CC(=O)O[C@H]1[C@@H]([C@H](COCc2ccccc2)OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000032107274 569257543 /nfs/dbraw/zinc/25/75/43/569257543.db2.gz DVAGUIZWNWIEEY-OEYYQIPYSA-N 0 0 442.508 3.597 10 0 IHAERN COc1cc2c(cc1OC)c(N1CCOCC1)c(C)c(O)c2CC(=O)Nc1ccccc1 ZINC000048547346 569258283 /nfs/dbraw/zinc/25/82/83/569258283.db2.gz IUSHJLDCZOVUOH-UHFFFAOYSA-N 0 0 436.508 3.889 10 0 IHAERN COc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4nccc5sccc54)C3)CC2)c1 ZINC000033174174 569584609 /nfs/dbraw/zinc/58/46/09/569584609.db2.gz XKDRPQPULRILIP-SFHVURJKSA-N 0 0 436.581 3.870 10 0 IHAERN Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)NC(C)C)C[C@H]2C(=O)N3)c1C ZINC000008300078 291373724 /nfs/dbraw/zinc/37/37/24/291373724.db2.gz HNAGDSZWRNRAOQ-AVRDEDQJSA-N 0 0 434.540 3.603 10 0 biogenic IHAERN CCC[C@@]1(C2CCN(C(=O)CCC3CCCCC3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O ZINC000012100291 520955466 /nfs/dbraw/zinc/95/54/66/520955466.db2.gz SNYFOTAOSPEPHK-OFVILXPXSA-N 0 0 447.620 3.855 10 0 IHAERN COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)c2cc(C)on2)C3)cc1 ZINC000012281100 521924674 /nfs/dbraw/zinc/92/46/74/521924674.db2.gz BYUKDBPCGFLKRS-KRWDZBQOSA-N 0 0 426.856 3.824 10 0 IHAERN COc1cc(Br)cc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OC ZINC000020933914 522026020 /nfs/dbraw/zinc/02/60/20/522026020.db2.gz VQOZATNRXHGRQL-QGZVFWFLSA-N 0 0 433.302 3.733 10 0 IHAERN Cc1cccc(CNC(=O)[C@@H]2CC23CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC3)n1 ZINC000012247390 524422911 /nfs/dbraw/zinc/42/29/11/524422911.db2.gz QNVDABFVJIFIGN-FQEVSTJZSA-N 0 0 445.485 3.896 10 0 IHAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@@H](CNC(=O)c2cc(C)n(C)n2)C3)c1 ZINC000012131882 524792279 /nfs/dbraw/zinc/79/22/79/524792279.db2.gz NMERGSNPRDAKSM-QGZVFWFLSA-N 0 0 441.915 3.800 10 0 IHAERN COc1ccc(OC)c([C@H]2CN(C(=O)Nc3ccc(C)cc3)C[C@H]2C(=O)N2CCCC2)c1 ZINC000036060572 524915161 /nfs/dbraw/zinc/91/51/61/524915161.db2.gz CPKQAZSVNORURA-FGZHOGPDSA-N 0 0 437.540 3.882 10 0 IHAERN Cc1cc(-c2c(C)nc3c(OCC(=O)OC(C)(C)C)cccn3c2=O)nn1-c1ccccc1 ZINC000035911296 526037719 /nfs/dbraw/zinc/03/77/19/526037719.db2.gz KPQGAKWAXQFOBX-UHFFFAOYSA-N 0 0 446.507 3.885 10 0 IHAERN Cc1ccc(C)c(-c2cn3c(C(=O)N4CCCN(c5ncccn5)CC4)csc3n2)c1 ZINC000015065135 526256496 /nfs/dbraw/zinc/25/64/96/526256496.db2.gz IEICRDPWGMINFE-UHFFFAOYSA-N 0 0 432.553 3.822 10 0 IHAERN O=C(Cc1ccc(F)cc1)N1CSC[C@@H]1C(=O)NCc1csc(-c2ccccc2)n1 ZINC000021708333 527229791 /nfs/dbraw/zinc/22/97/91/527229791.db2.gz WTUUBSUGQMFRAC-LJQANCHMSA-N 0 0 441.553 3.710 10 0 IHAERN COc1cccc(CNC(=O)c2ccc(C)nc2C2CCN(C(=O)c3ccco3)CC2)c1 ZINC000034724908 555881836 /nfs/dbraw/zinc/88/18/36/555881836.db2.gz WOHFACUZGHOXSW-UHFFFAOYSA-N 0 0 433.508 3.941 10 0 IHAERN COc1cc2c(cc1OC)[C@@H](C(=O)N1C[C@H](C)C[C@H](C)C1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733695 556008882 /nfs/dbraw/zinc/00/88/82/556008882.db2.gz AJQUPUDDSQWYMM-QKCPIRFBSA-N 0 0 437.540 3.514 10 0 IHAERN COc1cccc(CNC(=O)[C@]2(C)CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)c1 ZINC000065059415 556317240 /nfs/dbraw/zinc/31/72/40/556317240.db2.gz CUCFMMZMGRKSGH-LJQANCHMSA-N 0 0 442.990 3.517 10 0 IHAERN CC(C)(CO)NC(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 ZINC000012020467 556386557 /nfs/dbraw/zinc/38/65/57/556386557.db2.gz OMDULFWICHGEOB-UHFFFAOYSA-N 0 0 445.445 3.726 10 0 IHAERN COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](CNC(=O)c2cncs2)C3)cc1 ZINC000012154649 556402793 /nfs/dbraw/zinc/40/27/93/556402793.db2.gz WIUSJNFSAQFQIB-MRXNPFEDSA-N 0 0 428.897 3.984 10 0 IHAERN COc1ccc(Cl)cc1-c1nc2s/c(=C\c3ccccc3Br)c(=O)n2n1 ZINC000048513351 556700240 /nfs/dbraw/zinc/70/02/40/556700240.db2.gz UDAYQKYCQWQKES-NVNXTCNLSA-N 0 0 448.729 3.790 10 0 IHAERN O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000046043847 557025534 /nfs/dbraw/zinc/02/55/34/557025534.db2.gz LBBCDNQTRBBFAG-OAHLLOKOSA-N 0 0 434.414 3.968 10 0 IHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(CC)c3ccccc3)c21 ZINC000002458912 557225537 /nfs/dbraw/zinc/22/55/37/557225537.db2.gz MARAMINTXKUKPR-UHFFFAOYSA-N 0 0 437.359 3.963 10 0 IHAERN O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc2c(c1)OCCO2 ZINC000006529218 562947045 /nfs/dbraw/zinc/94/70/45/562947045.db2.gz ANNOXMPVMJABQL-UHFFFAOYSA-N 0 0 425.491 3.930 10 0 IHAERN C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CN2CCc3sccc3C2)C[C@H](C)O1 ZINC000013594366 562996570 /nfs/dbraw/zinc/99/65/70/562996570.db2.gz LULOOOSDHXAZDJ-GASCZTMLSA-N 0 0 444.988 3.857 10 0 IHAERN COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1 ZINC000028711812 563062749 /nfs/dbraw/zinc/06/27/49/563062749.db2.gz DTFUDRWQOPLJNB-UHFFFAOYSA-N 0 0 425.076 3.950 10 0 IHAERN CCC(=O)Nc1ccc([C@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)NC2CC2)cc1 ZINC000036215515 568977431 /nfs/dbraw/zinc/97/74/31/568977431.db2.gz VDBPTNNMAGBLMZ-LEWJYISDSA-N 0 0 425.460 3.515 10 0 IHAERN COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1)N(C(=O)NC(C)(C)C)CC2 ZINC000006802272 569159163 /nfs/dbraw/zinc/15/91/63/569159163.db2.gz WUNVIDDHZDPQGZ-LJQANCHMSA-N 0 0 425.529 3.541 10 0 IHAERN COc1ccc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)cc1 ZINC000009610824 569181337 /nfs/dbraw/zinc/18/13/37/569181337.db2.gz HLNRXFNGEKJFSR-IBGZPJMESA-N 0 0 447.582 3.945 10 0 IHAERN Cc1nn(CC(=O)N2CCc3c4ccccc4[nH]c3[C@H]2c2ccccn2)c(=O)c2ccccc12 ZINC000019745898 569328421 /nfs/dbraw/zinc/32/84/21/569328421.db2.gz NOECDSJFQSZHFU-AREMUKBSSA-N 0 0 449.514 3.756 10 0 IHAERN Cc1c2cc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)ccc2oc1C(=O)NCc1ccco1 ZINC000002459810 569403524 /nfs/dbraw/zinc/40/35/24/569403524.db2.gz JGUYSMRLJBHJDK-GJZGRUSLSA-N 0 0 430.526 3.931 10 0 IHAERN Cc1ccc(/C=C2/SC(=S)N(CCC(=O)NNc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000026771392 569582767 /nfs/dbraw/zinc/58/27/67/569582767.db2.gz GRWIBUYSSMUWRK-SFQUDFHCSA-N 0 0 442.522 3.638 10 0 IHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)Nc1ccccc1 ZINC000009831424 193899050 /nfs/dbraw/zinc/89/90/50/193899050.db2.gz KGYTTXNBAIEZLH-UHFFFAOYSA-N 0 0 441.466 3.803 10 0 IHAERN O=C1C(Cl)=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000001959093 132247620 /nfs/dbraw/zinc/24/76/20/132247620.db2.gz UWIBBRFWJBWAPB-UHFFFAOYSA-N 0 0 435.833 3.851 10 0 IHAERN CC(=O)c1ccc(-c2cc3c(c(Cl)c2)O[C@H](CNC(=O)Cn2ccc(C)n2)C3)s1 ZINC000012080115 518295668 /nfs/dbraw/zinc/29/56/68/518295668.db2.gz AGOIQHQRUMXVBE-INIZCTEOSA-N 0 0 429.929 3.896 10 0 IHAERN CC(C)(C)OC(=O)N1CCN(c2nc3ccsc3c(=O)n2Cc2ccccc2F)CC1 ZINC000057344398 518810300 /nfs/dbraw/zinc/81/03/00/518810300.db2.gz WAMXRABVFMTSGL-UHFFFAOYSA-N 0 0 444.532 3.703 10 0 IHAERN CC(C)OC(=O)CCC/C=C/C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1 ZINC000083429788 519742905 /nfs/dbraw/zinc/74/29/05/519742905.db2.gz JGZRPRSJSQLFBO-VUYAGVNJSA-N 0 0 430.585 3.962 10 0 IHAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N2CCCCC2)C1 ZINC000035988605 521111208 /nfs/dbraw/zinc/11/12/08/521111208.db2.gz KVNFCWWAVQVDMY-HXUWFJFHSA-N 0 0 436.556 3.858 10 0 IHAERN CCNC(=O)N(Cc1cc(-c2cc(OC)ccc2OC)on1)Cc1ccc2c(c1)OCO2 ZINC000036012737 521739508 /nfs/dbraw/zinc/73/95/08/521739508.db2.gz PDSUAUCKWMAKNR-UHFFFAOYSA-N 0 0 439.468 3.819 10 0 IHAERN CN(CC(=O)N1CCC[C@H](C(=O)c2ccc3c4c(cccc42)CC3)C1)Cc1ccncc1 ZINC000012319312 522434216 /nfs/dbraw/zinc/43/42/16/522434216.db2.gz FNMKHTAAQXVHBI-QFIPXVFZSA-N 0 0 427.548 3.887 10 0 IHAERN CCc1cc2c(cc3c(=O)n(CC(=O)NCCc4c[nH]c5ccccc45)nc(CC)n23)s1 ZINC000020862668 523845781 /nfs/dbraw/zinc/84/57/81/523845781.db2.gz XNIWQCDCUTULRE-UHFFFAOYSA-N 0 0 447.564 3.676 10 0 IHAERN C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CN(CCc2ccccc2)C1=O ZINC000035886929 525612528 /nfs/dbraw/zinc/61/25/28/525612528.db2.gz ZOFNTEIYXZSGQW-SFHVURJKSA-N 0 0 436.533 3.840 10 0 IHAERN Cc1ccc(C)c(-c2cc(C(=O)N(CCC(=O)N3CCCCC3)C[C@@H]3CCCO3)no2)c1 ZINC000036015549 526255583 /nfs/dbraw/zinc/25/55/83/526255583.db2.gz DXHYFBIQKHQGFF-FQEVSTJZSA-N 0 0 439.556 3.982 10 0 IHAERN Cc1ccc(C)c(-c2cc(C(=O)N(CC(=O)NC[C@H]3CCCO3)Cc3ccccc3)no2)c1 ZINC000036015466 526255642 /nfs/dbraw/zinc/25/56/42/526255642.db2.gz ZBSJSNRYJHIFDR-OAQYLSRUSA-N 0 0 447.535 3.896 10 0 IHAERN O=C(c1ccc2oc(=O)n(Cc3ccccc3)c2c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000021021409 526741125 /nfs/dbraw/zinc/74/11/25/526741125.db2.gz QJXLQVVKJGJURU-UHFFFAOYSA-N 0 0 431.467 3.744 10 0 IHAERN O=C(NCc1cccnc1)[C@@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000034917042 526767187 /nfs/dbraw/zinc/76/71/87/526767187.db2.gz OVBGUWXREOIUDZ-CQSZACIVSA-N 0 0 445.363 3.784 10 0 IHAERN O=C1c2ccccc2C(=O)N1c1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 ZINC000000655270 555524790 /nfs/dbraw/zinc/52/47/90/555524790.db2.gz FNFLRDJQGWWCMU-UHFFFAOYSA-N 0 0 425.425 3.898 10 0 IHAERN C[C@@H]1[C@@H](c2ccccc2)OCCN1C(=O)CCC(=O)N1CCO[C@H](c2ccccc2)[C@@H]1C ZINC000008648739 556196201 /nfs/dbraw/zinc/19/62/01/556196201.db2.gz TVNQPXYDUXKBNI-RXJAJXMTSA-N 0 0 436.552 3.744 10 0 IHAERN COc1cccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)c1 ZINC000065059413 556317144 /nfs/dbraw/zinc/31/71/44/556317144.db2.gz CUCFMMZMGRKSGH-IBGZPJMESA-N 0 0 442.990 3.517 10 0 IHAERN CS(=O)(=O)c1ccc2c(c1)N(CCC[NH+]1CCC(C(=O)[O-])CC1)c1ccccc1S2 ZINC000044136496 556666115 /nfs/dbraw/zinc/66/61/15/556666115.db2.gz PWQSSAWBTAKELO-UHFFFAOYSA-N 0 0 446.594 3.880 10 0 in-vitro IHAERN O=C(Cc1c2[nH]cccc-2c(=O)n1-c1ccccc1)N1CCN(c2ccccc2F)CC1 ZINC000065307540 556755466 /nfs/dbraw/zinc/75/54/66/556755466.db2.gz HPIRLSSYGQUXCC-QFIPXVFZSA-N 0 0 430.483 3.661 10 0 IHAERN CN1C(=O)/C(=C\c2ccc(Br)cc2)N=C1SCC(=O)Nc1ccccc1 ZINC000020353032 557009515 /nfs/dbraw/zinc/00/95/15/557009515.db2.gz GDTFGHWWXQKHMG-LFIBNONCSA-N 0 0 430.327 3.990 10 0 IHAERN Cc1ccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000002459276 557225610 /nfs/dbraw/zinc/22/56/10/557225610.db2.gz SUAIAFFKPXMJOH-UHFFFAOYSA-N 0 0 449.370 3.535 10 0 aggregator IHAERN COc1cccc(NC(=O)c2ccc(CNc3c(=O)c(=O)c3NC3CCCCC3)cc2)c1 ZINC000101601612 557291312 /nfs/dbraw/zinc/29/13/12/557291312.db2.gz BJZNFCAXNZLLDQ-UHFFFAOYSA-N 0 0 433.508 3.900 10 0 IHAERN CCOC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000118914471 557405174 /nfs/dbraw/zinc/40/51/74/557405174.db2.gz FPDXMWHJGOCDQJ-CNSNOFLISA-N 0 0 436.633 3.927 10 0 IHAERN Cc1ccc(CNC(=O)c2sc3ccc(S(=O)(=O)N4CCCCC4)cc3c2N)cc1 ZINC000003048581 562932232 /nfs/dbraw/zinc/93/22/32/562932232.db2.gz QDPKPJSTTYTNCG-UHFFFAOYSA-N 0 0 443.594 3.897 10 0 aggregator IHAERN NC(=O)COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21 ZINC000029130110 563075478 /nfs/dbraw/zinc/07/54/78/563075478.db2.gz DEDWEDQNCVGJQP-UHFFFAOYSA-N 0 0 435.871 3.865 10 0 IHAERN Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CCC(N)=O)c2n1 ZINC000043079173 563118476 /nfs/dbraw/zinc/11/84/76/563118476.db2.gz GQKVANOGMZRUAR-UHFFFAOYSA-N 0 0 435.915 3.989 10 0 IHAERN O=C(Nc1cc(F)ccc1F)C1CCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1 ZINC000064927459 568987160 /nfs/dbraw/zinc/98/71/60/568987160.db2.gz GPOGDNSGSKZBJE-UHFFFAOYSA-N 0 0 428.414 3.505 10 0 IHAERN COc1cccc(/C=C/C(=O)Nc2ccc(C#N)cc2I)c1OC ZINC000048544594 569258062 /nfs/dbraw/zinc/25/80/62/569258062.db2.gz FUWLXKCAIBIJOQ-VQHVLOKHSA-N 0 0 434.233 3.832 10 0 IHAERN COc1cc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)cc(OC)c1OC ZINC000009252081 569294707 /nfs/dbraw/zinc/29/47/07/569294707.db2.gz PDLXZSJSROFHTG-UHFFFAOYSA-N 0 0 442.475 3.785 10 0 IHAERN CCN(CC)S(=O)(=O)c1ccc2[nH]c3nc(SCc4ccccc4F)nnc3c2c1 ZINC000003021718 569435979 /nfs/dbraw/zinc/43/59/79/569435979.db2.gz XPHZNDKPXFIXHQ-UHFFFAOYSA-N 0 0 445.545 3.968 10 0 IHAERN COc1cc(Br)cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OC ZINC000020933908 522026220 /nfs/dbraw/zinc/02/62/20/522026220.db2.gz VQOZATNRXHGRQL-KRWDZBQOSA-N 0 0 433.302 3.733 10 0 IHAERN CN(CC(=O)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc42)CC3)C1)Cc1ccncc1 ZINC000012319310 522436040 /nfs/dbraw/zinc/43/60/40/522436040.db2.gz FNMKHTAAQXVHBI-JOCHJYFZSA-N 0 0 427.548 3.887 10 0 IHAERN CN1CCN(C(=O)c2cc(COc3cccc4cnccc43)on2)C[C@H]1c1ccccc1 ZINC000020600127 523881348 /nfs/dbraw/zinc/88/13/48/523881348.db2.gz NCNKAZXPJFBFPK-QHCPKHFHSA-N 0 0 428.492 3.931 10 0 IHAERN Cc1cc(C(=O)NCc2nc(-c3ccccc3NC(=O)Cc3ccccc3)oc2C)n(C)n1 ZINC000012183865 524110981 /nfs/dbraw/zinc/11/09/81/524110981.db2.gz GAYKUOZBWNRWHR-UHFFFAOYSA-N 0 0 443.507 3.803 10 0 IHAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@@H](CNC(=O)Cn2ccc(C)n2)C3)c1 ZINC000014975168 524790633 /nfs/dbraw/zinc/79/06/33/524790633.db2.gz IVLBPRHPWWEBHZ-GOSISDBHSA-N 0 0 441.915 3.649 10 0 IHAERN Cc1cc(OC[C@H]2CN(C(=O)[C@@H](C)NC(=O)OCc3ccccc3)CCO2)ccc1Cl ZINC000022624875 525374297 /nfs/dbraw/zinc/37/42/97/525374297.db2.gz BJVSZKSFJKEXCF-YLJYHZDGSA-N 0 0 446.931 3.570 10 0 IHAERN O=C(CN(CCc1c[nH]c2ccccc12)S(=O)(=O)c1ccccc1)NC1CCCCC1 ZINC000012854863 526698286 /nfs/dbraw/zinc/69/82/86/526698286.db2.gz BUOXBVLGCHSKQG-UHFFFAOYSA-N 0 0 439.581 3.850 10 0 IHAERN O=C(NCc1ccccc1)c1ccccc1CN1c2ccccc2C(=O)N2CCC[C@H]2C1=O ZINC000035458842 526738299 /nfs/dbraw/zinc/73/82/99/526738299.db2.gz OIQGLONFNPRGLI-DEOSSOPVSA-N 0 0 439.515 3.768 10 0 IHAERN Cn1c2cc(NC(=O)CCC3CCCC3)c(S(=O)(=O)C3CCCCC3)cc2n(C)c1=O ZINC000035513044 527095779 /nfs/dbraw/zinc/09/57/79/527095779.db2.gz IRYDMXXNVDDPPI-UHFFFAOYSA-N 0 0 447.601 3.892 10 0 IHAERN Cn1c2ccccc2nc(N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c1=O ZINC000022581086 527113937 /nfs/dbraw/zinc/11/39/37/527113937.db2.gz YYYDKLDWOMQCID-UHFFFAOYSA-N 0 0 444.579 3.631 10 0 IHAERN O=C(/C=C\c1cccs1)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000033333692 527659144 /nfs/dbraw/zinc/65/91/44/527659144.db2.gz BRQYEEXFDJUZJM-XFXZXTDPSA-N 0 0 449.623 3.839 10 0 IHAERN COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](NC(=O)c1ccccc1)CC2 ZINC000001597379 555705247 /nfs/dbraw/zinc/70/52/47/555705247.db2.gz IHMBFORMNABTCS-IBGZPJMESA-N 0 0 447.487 3.863 10 0 IHAERN CCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013717584 556288346 /nfs/dbraw/zinc/28/83/46/556288346.db2.gz KWPBGJCLZLWMMG-UHFFFAOYSA-N 0 0 445.479 3.841 10 0 IHAERN COc1ccc([C@@H]2CC(=O)N(CC(=O)NC[C@H]3CCCO3)c3ccccc3S2)cc1 ZINC000013593044 556531023 /nfs/dbraw/zinc/53/10/23/556531023.db2.gz PFQXOMOYWYNFRN-NQIIRXRSSA-N 0 0 426.538 3.561 10 0 IHAERN COc1cc2c(cc1OC)[C@@H](C(=O)Nc1cc(C)on1)[C@H](c1ccccc1F)N(C)C2=O ZINC000004760417 557091057 /nfs/dbraw/zinc/09/10/57/557091057.db2.gz KILVQKYJSFYUSR-RTWAWAEBSA-N 0 0 439.443 3.689 10 0 IHAERN CCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc32)CC1 ZINC000013839182 563012315 /nfs/dbraw/zinc/01/23/15/563012315.db2.gz UJJWLXPPJYJCBA-DEOSSOPVSA-N 0 0 445.519 3.515 10 0 IHAERN C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000030730975 563083134 /nfs/dbraw/zinc/08/31/34/563083134.db2.gz CRAPXAGGASWTPU-VQOIUDCISA-N 0 0 448.644 3.768 10 0 in-vitro IHAERN CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3 ZINC000248266752 568634270 /nfs/dbraw/zinc/63/42/70/568634270.db2.gz FETZWRRBOVUXKQ-CUYJMHBOSA-N 0 0 439.508 3.940 10 0 IHAERN O=C(CN1c2ccccc2Sc2ncccc2C1=O)N1CCN(c2ccccc2)CC1 ZINC000015736044 568817278 /nfs/dbraw/zinc/81/72/78/568817278.db2.gz MNZCCYKTZXQYMF-UHFFFAOYSA-N 0 0 430.533 3.542 10 0 IHAERN O=C([O-])[C@@H]1COC2(CC[NH+](C3CC3)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379930 568885397 /nfs/dbraw/zinc/88/53/97/568885397.db2.gz IOJWJUGCXOPZAX-QHCPKHFHSA-N 0 0 448.519 3.675 10 0 IHAERN CCCNC(=O)N[C@@H](C)[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1cccc(OC)c1 ZINC000036043237 568944112 /nfs/dbraw/zinc/94/41/12/568944112.db2.gz BSIUWBZADPXBNE-XDHUDOTRSA-N 0 0 441.572 3.910 10 0 IHAERN CC(=O)Nc1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2c2ccc(F)c(F)c2)cc1 ZINC000016818997 569162363 /nfs/dbraw/zinc/16/23/63/569162363.db2.gz BWPGGLPYHOSJKS-NRFANRHFSA-N 0 0 431.464 3.519 10 0 IHAERN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2c(C)cccc2[N+](=O)[O-])o1 ZINC000048545700 569258205 /nfs/dbraw/zinc/25/82/05/569258205.db2.gz BAGOJQTZXADSEC-UHFFFAOYSA-N 0 0 426.425 3.744 10 0 IHAERN COc1ccc(CCNC(=O)CCCC2=NCCc3cc(OC)c(OC)cc32)cc1OC ZINC000048564511 569258458 /nfs/dbraw/zinc/25/84/58/569258458.db2.gz LFRUJQOIYUXUPF-UHFFFAOYSA-N 0 0 440.540 3.595 10 0 IHAERN CCCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl ZINC000009831510 569298248 /nfs/dbraw/zinc/29/82/48/569298248.db2.gz ZPMNWVZXLSCZGT-UHFFFAOYSA-N 0 0 437.931 3.595 10 0 IHAERN O=C(Nc1cnn(-c2ccccc2Br)c1)c1csc(-c2ncccn2)n1 ZINC000095440440 569366566 /nfs/dbraw/zinc/36/65/66/569366566.db2.gz IXTLQPNVXFSWHX-UHFFFAOYSA-N 0 0 427.287 3.801 10 0 IHAERN CCOC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1C1(C(=O)OC)CCCCC1 ZINC000002484861 569405093 /nfs/dbraw/zinc/40/50/93/569405093.db2.gz WYWZTCBLYKEYKC-HOTGVXAUSA-N 0 0 439.302 3.755 10 0 IHAERN CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C ZINC000009464188 569537613 /nfs/dbraw/zinc/53/76/13/569537613.db2.gz ZALPDTPYVJPLPR-WOJBJXKFSA-N 0 0 446.548 3.518 10 0 IHAERN CN(C)c1cccc(C(=O)N2CCC[C@@H]2C(=O)NCCc2csc(-c3ccccc3)n2)c1 ZINC000033282242 569587383 /nfs/dbraw/zinc/58/73/83/569587383.db2.gz LDFNGKLXPLRASD-JOCHJYFZSA-N 0 0 448.592 3.840 10 0 IHAERN CC(C)Cn1c2nnc(SCC(=O)Nc3ccccc3F)n2c2ccc(F)cc2c1=O ZINC000033255115 519490330 /nfs/dbraw/zinc/49/03/30/519490330.db2.gz XAWZZIUVUYEKSU-UHFFFAOYSA-N 0 0 443.479 3.709 10 0 IHAERN CCOC(=O)C1(CC2CC2)CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1 ZINC000012205761 520457430 /nfs/dbraw/zinc/45/74/30/520457430.db2.gz IOUMYLXTSYBIOX-UHFFFAOYSA-N 0 0 435.464 3.719 10 0 IHAERN CCOC(=O)[C@H]1CCCN(C(=O)c2coc(CN(Cc3ccccc3OC)C(C)C)n2)C1 ZINC000036053799 521295885 /nfs/dbraw/zinc/29/58/85/521295885.db2.gz QSGIGGISBPTBKU-IBGZPJMESA-N 0 0 443.544 3.509 10 0 IHAERN CNc1ccc(-c2noc([C@@H]3CCCN3Cc3cc(OC)c(OC)c(OC)c3)n2)cn1 ZINC000035426191 522577482 /nfs/dbraw/zinc/57/74/82/522577482.db2.gz VWKUVFBSQMRAOY-INIZCTEOSA-N 0 0 425.489 3.536 10 0 biogenic IHAERN COc1cc(OC)cc(C(=O)N2CCN(Cc3nc(-c4ccccc4C)oc3C)CC2)c1 ZINC000021882388 522846051 /nfs/dbraw/zinc/84/60/51/522846051.db2.gz MQOLPKNMHQGVFP-UHFFFAOYSA-N 0 0 435.524 3.934 10 0 IHAERN COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 ZINC000033879915 523381518 /nfs/dbraw/zinc/38/15/18/523381518.db2.gz MSPAZMLQELKTSW-HAVVHWLPSA-N 0 0 440.503 3.701 10 0 IHAERN CC[C@@H]1CN(CC(=O)N2CCC([C@@H](O)c3cccs3)CC2)Cc2cc(OC)ccc2O1 ZINC000012245822 523434383 /nfs/dbraw/zinc/43/43/83/523434383.db2.gz VDKAFSZNNVSOAZ-NTKDMRAZSA-N 0 0 444.597 3.702 10 0 IHAERN COc1ccc(C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccsc3)C2)c(OC)n1 ZINC000012131704 523696570 /nfs/dbraw/zinc/69/65/70/523696570.db2.gz JOEZPXNOGFFDNY-HXUWFJFHSA-N 0 0 439.537 3.526 10 0 IHAERN Cc1cccc2c1nc(CNC(=O)CCc1nc3cc(F)ccc3[nH]1)nc2N1CCCC1 ZINC000012099675 524966198 /nfs/dbraw/zinc/96/61/98/524966198.db2.gz BOQKWHGWWFNNPF-UHFFFAOYSA-N 0 0 432.503 3.803 10 0 IHAERN Cc1nnc(-c2cccc(NC(=O)[C@H]3CCCCN3C(=O)c3csc(C)n3)c2)s1 ZINC000012386024 526319614 /nfs/dbraw/zinc/31/96/14/526319614.db2.gz BKMWFGCCGVBMQY-QGZVFWFLSA-N 0 0 427.555 3.912 10 0 IHAERN O=C(CC[C@@H]1CCCN(C(=O)CC2CCCCC2)C1)N1CCN(c2ccccn2)CC1 ZINC000012752313 526553483 /nfs/dbraw/zinc/55/34/83/526553483.db2.gz PYIFCYRQEJXZMO-QFIPXVFZSA-N 0 0 426.605 3.719 10 0 IHAERN O=C(C[C@H](c1cccc(F)c1)n1cccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020998189 527149875 /nfs/dbraw/zinc/14/98/75/527149875.db2.gz MAUFTECHGZFPCO-JOCHJYFZSA-N 0 0 435.499 3.680 10 0 IHAERN COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccccc4)cn3)CC2)cc1 ZINC000034671983 555793521 /nfs/dbraw/zinc/79/35/21/555793521.db2.gz WSKDTTMYGOBBLY-VGOFMYFVSA-N 0 0 442.519 3.705 10 0 IHAERN Cc1nn(-c2cccc(C)c2)c(Oc2cccc(C)c2)c1CCC(=O)NN1CCOCC1 ZINC000037547176 556604773 /nfs/dbraw/zinc/60/47/73/556604773.db2.gz JEFKYYYJMOXJSV-UHFFFAOYSA-N 0 0 434.540 3.886 10 0 IHAERN CC(C)CN(C[C@H]1CN(C(=O)c2ccc(Cl)cc2)CCO1)C(=O)Cc1ccccc1 ZINC000037607817 556645975 /nfs/dbraw/zinc/64/59/75/556645975.db2.gz BFZUFWLJRLKFSM-JOCHJYFZSA-N 0 0 428.960 3.908 10 0 IHAERN CO[C@H](c1ccc2c(c1)CN(C(=O)CSc1nncn1C)CCO2)C1CCCCC1 ZINC000011815633 556658190 /nfs/dbraw/zinc/65/81/90/556658190.db2.gz OIFARFYGGGCLTQ-NRFANRHFSA-N 0 0 430.574 3.596 10 0 IHAERN CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000253537485 556697988 /nfs/dbraw/zinc/69/79/88/556697988.db2.gz FPDXMWHJGOCDQJ-CSYRLJGPSA-N 0 0 436.633 3.927 10 0 IHAERN CCN1CCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N2CCc3ccccc3C2)CC1 ZINC000096210137 557183001 /nfs/dbraw/zinc/18/30/01/557183001.db2.gz MOEKGNOBIJZFFX-UHFFFAOYSA-N 0 0 441.579 3.792 10 0 IHAERN CCc1nc([C@@H](C)CC)nc(N2CCN(S(=O)(=O)CC)CC2)c1Cc1ccc(F)cc1 ZINC000096316946 557198677 /nfs/dbraw/zinc/19/86/77/557198677.db2.gz WHLIYHQXZHMZFU-KRWDZBQOSA-N 0 0 448.608 3.754 10 0 IHAERN CCN(c1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2 ZINC000002459346 557225866 /nfs/dbraw/zinc/22/58/66/557225866.db2.gz JARODVPXHJKHAY-ZDUSSCGKSA-N 0 0 437.359 3.962 10 0 IHAERN Cc1cc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@@H]4[C@H]2[C@@H]3C)nn1C ZINC000015708945 560096369 /nfs/dbraw/zinc/09/63/69/560096369.db2.gz UMBLCHKVPNVLQD-RJZIOVCOSA-N 0 0 428.558 3.691 10 0 biogenic IHAERN Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1cc(C)cc(C)c1 ZINC000006577830 562947873 /nfs/dbraw/zinc/94/78/73/562947873.db2.gz XGQMCEXLKHOVFM-UHFFFAOYSA-N 0 0 439.537 3.693 10 0 aggregator IHAERN COc1ccccc1CNC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccs1 ZINC000013164717 562985584 /nfs/dbraw/zinc/98/55/84/562985584.db2.gz GWRGBHCGSUTQBH-UHFFFAOYSA-N 0 0 426.494 3.956 10 0 IHAERN CC(C)Cn1c2nn(Cc3cccc4ccccc43)c(-c3ccncc3)c2c(=O)n(C)c1=O ZINC000029045993 563072618 /nfs/dbraw/zinc/07/26/18/563072618.db2.gz NNZDBCPMOOEFTE-UHFFFAOYSA-N 0 0 439.519 3.816 10 0 in-vitro IHAERN COc1c(C)cnc(CN2CC(=O)N(CCCC(C)C)c3c(Cl)nc(N)nc32)c1C ZINC000043119161 563118676 /nfs/dbraw/zinc/11/86/76/563118676.db2.gz FIGWMLFVNUWSCS-UHFFFAOYSA-N 0 0 432.956 3.522 10 0 IHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N(C)c2cccc(C)c2)C[C@H]1C ZINC000004759521 568791792 /nfs/dbraw/zinc/79/17/92/568791792.db2.gz VLYVJYCWSVONPP-CYBMUJFWSA-N 0 0 437.359 3.880 10 0 IHAERN COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1cccc(O)c1 ZINC000055182594 569295943 /nfs/dbraw/zinc/29/59/43/569295943.db2.gz IOOMMBZFXQTMIM-RDPSFJRHSA-N 0 0 430.504 3.605 10 0 IHAERN C[C@@H](NC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1 ZINC000096931219 569402665 /nfs/dbraw/zinc/40/26/65/569402665.db2.gz AHQNDIRRFNVDOZ-MRXNPFEDSA-N 0 0 434.462 3.732 10 0 IHAERN C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O ZINC000009056671 132301336 /nfs/dbraw/zinc/30/13/36/132301336.db2.gz HFRUQWMZPUPGFZ-RLWLMLJZSA-N 0 0 441.487 3.621 10 0 IHAERN O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc(-c3ccncc3)nn2)CC1 ZINC000013535576 132349367 /nfs/dbraw/zinc/34/93/67/132349367.db2.gz NKFZICICBKUFLW-UHFFFAOYSA-N 0 0 428.418 3.912 10 0 IHAERN CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(F)cccc1F)[C@@H](C(=O)N1CCCC1)C2 ZINC000065166952 521219234 /nfs/dbraw/zinc/21/92/34/521219234.db2.gz LEAPUOSURXQHBJ-HXUWFJFHSA-N 0 0 441.478 3.503 10 0 IHAERN CCCN(C)c1cc(COC)nc(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)n1 ZINC000036053917 521515379 /nfs/dbraw/zinc/51/53/79/521515379.db2.gz OJOSHYSYXSWMBO-HXUWFJFHSA-N 0 0 444.601 3.670 10 0 IHAERN CCN1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)CC1 ZINC000020508371 521668744 /nfs/dbraw/zinc/66/87/44/521668744.db2.gz NMVKDCWZBYHAJA-VXKWHMMOSA-N 0 0 425.598 3.849 10 0 IHAERN COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)cc1 ZINC000020220826 522116810 /nfs/dbraw/zinc/11/68/10/522116810.db2.gz QSFUZZKGCWSUQN-INIZCTEOSA-N 0 0 439.899 3.638 10 0 IHAERN COC(=O)c1ccccc1NC(=O)N1CCc2ccc(NC(=O)c3ccccn3)cc2C1 ZINC000012456761 522276453 /nfs/dbraw/zinc/27/64/53/522276453.db2.gz JUQLEGFTCZSSTI-UHFFFAOYSA-N 0 0 430.464 3.711 10 0 IHAERN COc1ccc(-c2cc(C(C)=O)c(C)n2CCC(=O)N2CCN(c3ccccn3)CC2)cc1 ZINC000020761422 523103548 /nfs/dbraw/zinc/10/35/48/523103548.db2.gz NYKSAMNHJSZPII-UHFFFAOYSA-N 0 0 446.551 3.809 10 0 IHAERN CN(Cc1ccccc1C(F)(F)F)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C)C1=O ZINC000012159096 523360358 /nfs/dbraw/zinc/36/03/58/523360358.db2.gz XWRDDOXUAFYWCU-OAQYLSRUSA-N 0 0 436.405 3.520 10 0 IHAERN COc1ccc(OC)c([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@@H]2C(=O)N2CCCC2)c1 ZINC000036059342 524915066 /nfs/dbraw/zinc/91/50/66/524915066.db2.gz GCOJNFXIKDZDLO-RTWAWAEBSA-N 0 0 442.943 3.835 10 0 IHAERN C[C@@H](Cc1ccco1)NC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1 ZINC000033018512 524927058 /nfs/dbraw/zinc/92/70/58/524927058.db2.gz OPHUNBZSPPOVSM-KRWDZBQOSA-N 0 0 426.476 3.652 10 0 IHAERN Cc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)cc1C ZINC000021535757 525196381 /nfs/dbraw/zinc/19/63/81/525196381.db2.gz ZOPNDGFALCWNHV-QFIPXVFZSA-N 0 0 443.569 3.520 10 0 IHAERN Cc1cc(OCc2cc(C(=O)N3CCCN(c4ncccn4)CC3)no2)cc(C)c1Cl ZINC000012373749 525374069 /nfs/dbraw/zinc/37/40/69/525374069.db2.gz FPGUEXVBUNRABK-UHFFFAOYSA-N 0 0 441.919 3.666 10 0 IHAERN C[C@@]1(C(=O)NCc2ccccc2)Cn2c3ccccc3nc2C(=O)N1CCc1cccs1 ZINC000021862416 525804443 /nfs/dbraw/zinc/80/44/43/525804443.db2.gz QYPIXRDSQNYBJC-VWLOTQADSA-N 0 0 444.560 3.871 10 0 IHAERN Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 ZINC000012125219 526100912 /nfs/dbraw/zinc/10/09/12/526100912.db2.gz QOSFIYYHBIALKD-MSOLQXFVSA-N 0 0 441.553 3.805 10 0 IHAERN COc1cccc(NC(=O)c2ccc3c(c2)n2c(C)nnc2n(-c2ccccc2)c3=O)c1 ZINC000021730878 526202555 /nfs/dbraw/zinc/20/25/55/526202555.db2.gz CKUAFGMCBALYDO-UHFFFAOYSA-N 0 0 425.448 3.603 10 0 IHAERN O=C([O-])[C@@H]1CCC[N@H+](Cc2nnn(-c3cccc(C(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345341 526272579 /nfs/dbraw/zinc/27/25/79/526272579.db2.gz NBGJTWVVPSYQSR-OAHLLOKOSA-N 0 0 431.418 3.645 10 0 IHAERN O=C(NCc1ccccc1)[C@@H](c1ccncc1)N(C(=O)c1csnn1)c1cccc(F)c1 ZINC000012870223 526735806 /nfs/dbraw/zinc/73/58/06/526735806.db2.gz USRWUELIMJJOIP-OAQYLSRUSA-N 0 0 447.495 3.777 10 0 IHAERN Cc1nc(CNC(=O)c2cc(COc3cccc4cnccc43)on2)nc2c1CCCC2 ZINC000012759847 526884713 /nfs/dbraw/zinc/88/47/13/526884713.db2.gz HJWKEHPGEPKAIP-UHFFFAOYSA-N 0 0 429.480 3.709 10 0 IHAERN O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2n[nH]c(C(=O)NCc3ccccc3)c2C1 ZINC000034797124 527219982 /nfs/dbraw/zinc/21/99/82/527219982.db2.gz BLPBHMQGODQTNL-UHFFFAOYSA-N 0 0 443.334 3.774 10 0 IHAERN O=C(c1ccoc1)N1CCc2nc(N3CCc4ccccc4C3)nc(N3CCCCC3)c2C1 ZINC000034756237 555901395 /nfs/dbraw/zinc/90/13/95/555901395.db2.gz VFVAAOUWTCGNAQ-UHFFFAOYSA-N 0 0 443.551 3.821 10 0 IHAERN O=C(c1ccc(Br)cc1)N1CCC2(CC1)SCC(=O)N2Cc1ccco1 ZINC000034924275 555932867 /nfs/dbraw/zinc/93/28/67/555932867.db2.gz KSMNEVKLFQTMIB-UHFFFAOYSA-N 0 0 435.343 3.750 10 0 IHAERN CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCCCn2ccnc2)CCCCC1 ZINC000008695028 556200867 /nfs/dbraw/zinc/20/08/67/556200867.db2.gz MPQUCYOTDVLNRU-UHFFFAOYSA-N 0 0 435.572 3.665 10 0 IHAERN COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)C2CCOCC2)C3)cc1 ZINC000011783938 556352231 /nfs/dbraw/zinc/35/22/31/556352231.db2.gz PKBGRXJWIBGQQL-IBGZPJMESA-N 0 0 429.900 3.640 10 0 IHAERN O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]12 ZINC000038599844 556614571 /nfs/dbraw/zinc/61/45/71/556614571.db2.gz IJTAXRQQXZVWQA-NVWBJHIXSA-N 0 0 448.515 3.989 10 0 in-vitro IHAERN O[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H]1OCc1ccccc1 ZINC000038600142 556615084 /nfs/dbraw/zinc/61/50/84/556615084.db2.gz FCENHFYMICMPTH-QJCWEMJFSA-N 0 0 448.515 3.989 10 0 in-vitro IHAERN O=C(NCc1ccc(F)cc1)C1CCN(c2nc3cc(Br)ccc3[nH]2)CC1 ZINC000033071247 556851583 /nfs/dbraw/zinc/85/15/83/556851583.db2.gz NTCSRJOHNQPJJO-UHFFFAOYSA-N 0 0 431.309 3.997 10 0 IHAERN O=C(CCC(=O)OC[C@@H]1CCCO1)Nc1cc(Br)cc(Br)c1 ZINC000020428768 557016208 /nfs/dbraw/zinc/01/62/08/557016208.db2.gz CTDLPQJJJTVMIJ-ZDUSSCGKSA-N 0 0 435.112 3.653 10 0 IHAERN CCOC(=O)[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H](F)C1=O ZINC000725261903 557338988 /nfs/dbraw/zinc/33/89/88/557338988.db2.gz MYTUTYZTTJZWEG-PZJWPPBQSA-N 0 0 425.456 3.728 10 0 IHAERN C[C@H]1Cc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc2N1S(C)(=O)=O ZINC000001365910 562921401 /nfs/dbraw/zinc/92/14/01/562921401.db2.gz WURKMBQZYDWJSK-AWEZNQCLSA-N 0 0 427.551 3.702 10 0 aggregator IHAERN COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)NC(C)C)cc1Cl ZINC000003490582 562936229 /nfs/dbraw/zinc/93/62/29/562936229.db2.gz GKOOLATVKUGOHF-MHWRWJLKSA-N 0 0 433.917 3.943 10 0 IHAERN C[C@H]1Cc2nc(SCC(=O)Nc3nccs3)n(Cc3ccccc3)c(=O)c2S1 ZINC000006559774 562947348 /nfs/dbraw/zinc/94/73/48/562947348.db2.gz UPMFMBBCPMTYIF-LBPRGKRZSA-N 0 0 430.580 3.516 10 0 aggregator IHAERN CCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc32)CC1 ZINC000009289534 562969037 /nfs/dbraw/zinc/96/90/37/562969037.db2.gz UJJWLXPPJYJCBA-XMMPIXPASA-N 0 0 445.519 3.515 10 0 IHAERN Cn1nc(CC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c2ccccc2c1=O ZINC000022906586 563025686 /nfs/dbraw/zinc/02/56/86/563025686.db2.gz VDHPLAPBEJSIOF-UHFFFAOYSA-N 0 0 440.219 3.896 10 0 IHAERN Nc1n[nH]c2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12 ZINC000084703946 563176596 /nfs/dbraw/zinc/17/65/96/563176596.db2.gz OPHBGODQXKELTE-UHFFFAOYSA-N 0 0 436.422 3.997 10 0 IHAERN C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004758854 568791407 /nfs/dbraw/zinc/79/14/07/568791407.db2.gz FFOBHCSIQDZVLH-LRDDRELGSA-N 0 0 441.391 3.605 10 0 IHAERN CCc1ccc(-n2nc(N3CCC(C(=O)NCc4cccc(C)c4)CC3)ccc2=O)cc1 ZINC000064927302 568987177 /nfs/dbraw/zinc/98/71/77/568987177.db2.gz LBVWVTJOKHTTDU-UHFFFAOYSA-N 0 0 430.552 3.636 10 0 IHAERN O=C(NC1CC1)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)nc1 ZINC000065063351 569097859 /nfs/dbraw/zinc/09/78/59/569097859.db2.gz SKKQNVNSRJIQIP-UHFFFAOYSA-N 0 0 427.457 3.706 10 0 IHAERN CC(=O)Nc1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2ccc(F)c(F)c2)cc1 ZINC000016819000 569162399 /nfs/dbraw/zinc/16/23/99/569162399.db2.gz BWPGGLPYHOSJKS-OAQYLSRUSA-N 0 0 431.464 3.519 10 0 IHAERN O=C(NCc1cccnc1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1 ZINC000009693909 569184174 /nfs/dbraw/zinc/18/41/74/569184174.db2.gz WFNXTYMRKWRHFI-UHFFFAOYSA-N 0 0 425.293 3.885 10 0 IHAERN CCCNC(=O)[C@@H](CC)n1c2ccccc2c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O ZINC000037420167 569195476 /nfs/dbraw/zinc/19/54/76/569195476.db2.gz AOOLJTUPPQYPDS-QGZVFWFLSA-N 0 0 433.430 3.649 10 0 IHAERN CC(=O)OC1=C([C@H]2C3=C(Oc4ccccc42)C(=O)N(C(C)(C)C)C3)CN(C(C)(C)C)C1=O ZINC000048524369 569258002 /nfs/dbraw/zinc/25/80/02/569258002.db2.gz OBRRKIMOFLAFGE-IBGZPJMESA-N 0 0 438.524 3.515 10 0 IHAERN CC(C)(C)N1C[C@H](C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)CC1=O ZINC000048524363 569258017 /nfs/dbraw/zinc/25/80/17/569258017.db2.gz WQCJIZYDEPSICY-LYLVPTPKSA-N 0 0 425.445 3.966 10 0 IHAERN O=C([O-])c1cc(NC(=O)c2ccccc2F)cnc1N1CCC([NH+]2CCCCC2)CC1 ZINC000096399408 569400080 /nfs/dbraw/zinc/40/00/80/569400080.db2.gz YUTGUVPZCOWXHV-UHFFFAOYSA-N 0 0 426.492 3.626 10 0 IHAERN Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)C[C@@H]2C)c1 ZINC000245261334 569501699 /nfs/dbraw/zinc/50/16/99/569501699.db2.gz PQBOBTXWUKLPBE-WUMKDDEVSA-N 0 0 443.547 3.802 10 0 IHAERN COc1ccc(CC(=O)N2CC[C@H]3CC(=O)N(Cc4ccc(OC)cc4)CC[C@H]3C2)cc1 ZINC000015673111 291370877 /nfs/dbraw/zinc/37/08/77/291370877.db2.gz QQXCGZZTIOYXQL-VXKWHMMOSA-N 0 0 436.552 3.534 10 0 IHAERN CSCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)ccc(-c3ccc(OC(F)(F)F)cc3)c12 ZINC000004237444 291372723 /nfs/dbraw/zinc/37/27/23/291372723.db2.gz WWCFJELCVIXKGT-DZGCQCFKSA-N 0 0 438.471 3.723 10 0 biogenic IHAERN Cc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NC2CC2)cc1C ZINC000002457816 132254730 /nfs/dbraw/zinc/25/47/30/132254730.db2.gz GWGBSKSZTXNIHI-HXUWFJFHSA-N 0 0 430.302 3.542 10 0 IHAERN Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@@H]5CC=CC[C@@H]5C4=O)c3)C[C@H]2C)c1 ZINC000003014906 132260442 /nfs/dbraw/zinc/26/04/42/132260442.db2.gz PQBOBTXWUKLPBE-FOVJLYNBSA-N 0 0 443.547 3.802 10 0 IHAERN CC(C)(C)OC(=O)N1CCN(Cc2nnn(-c3ccc(F)cc3)c2-c2ccncc2)CC1 ZINC000057345196 518811196 /nfs/dbraw/zinc/81/11/96/518811196.db2.gz UXGGQLBORCMQMJ-UHFFFAOYSA-N 0 0 438.507 3.521 10 0 IHAERN CCCCNC(=O)[C@@H]1CCCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)C1 ZINC000022599611 520660437 /nfs/dbraw/zinc/66/04/37/520660437.db2.gz DSZXOGNNQRADFV-OAQYLSRUSA-N 0 0 432.568 3.886 10 0 IHAERN CCOC(=O)[C@H]1CCCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N2CCCCC2)C1 ZINC000035988606 521294846 /nfs/dbraw/zinc/29/48/46/521294846.db2.gz KVNFCWWAVQVDMY-FQEVSTJZSA-N 0 0 436.556 3.858 10 0 IHAERN CCn1c(C(=O)N[C@@H]2CCCc3ccccc32)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561264 523118314 /nfs/dbraw/zinc/11/83/14/523118314.db2.gz JJXWKRJRFCLURP-HXUWFJFHSA-N 0 0 425.554 3.719 10 0 IHAERN COCCN(Cc1cc2cc(C)ccc2nc1N1CCCC1)C(=O)CCn1ccc(C)n1 ZINC000020916980 523742676 /nfs/dbraw/zinc/74/26/76/523742676.db2.gz DOYNPKPNCQKPAH-UHFFFAOYSA-N 0 0 435.572 3.714 10 0 IHAERN C[C@H]1CN(c2ccccc2)CCN1C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1 ZINC000020454202 524669917 /nfs/dbraw/zinc/66/99/17/524669917.db2.gz TXIRYKABDFMRBN-SFHVURJKSA-N 0 0 429.524 3.812 10 0 IHAERN Cc1ccccc1C(=O)N1CSC[C@@H]1C(=O)NCCc1csc(-c2ccccc2)n1 ZINC000021714064 525050523 /nfs/dbraw/zinc/05/05/23/525050523.db2.gz JOMUTPCADLJIBE-HXUWFJFHSA-N 0 0 437.590 3.993 10 0 IHAERN Cc1cc(OC[C@@H]2CN(C(=O)[C@@H](C)NC(=O)OCc3ccccc3)CCO2)ccc1Cl ZINC000022624881 525371733 /nfs/dbraw/zinc/37/17/33/525371733.db2.gz BJVSZKSFJKEXCF-XLIONFOSSA-N 0 0 446.931 3.570 10 0 IHAERN Cc1nc(C2CCN(C(=O)c3cccc(F)c3)CC2)sc1C(=O)NCc1cccnc1 ZINC000033303140 526779140 /nfs/dbraw/zinc/77/91/40/526779140.db2.gz OFJJKSYKAZRVLA-UHFFFAOYSA-N 0 0 438.528 3.935 10 0 IHAERN O=C1CN(Cc2cccc3nccnc23)C[C@H](OCc2ccccn2)CN1C1CCCCC1 ZINC000020778787 527003969 /nfs/dbraw/zinc/00/39/69/527003969.db2.gz DCFSRGGZSKQZSA-QHCPKHFHSA-N 0 0 445.567 3.587 10 0 IHAERN Cn1c(=O)c(SCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)nc2ccccc21 ZINC000033259856 556899126 /nfs/dbraw/zinc/89/91/26/556899126.db2.gz GMNGJFTZUMBUFZ-UHFFFAOYSA-N 0 0 426.929 3.519 10 0 IHAERN O=C(CCC(=O)OC[C@H]1CCCO1)Nc1cc(Br)cc(Br)c1 ZINC000020428771 557016215 /nfs/dbraw/zinc/01/62/15/557016215.db2.gz CTDLPQJJJTVMIJ-CYBMUJFWSA-N 0 0 435.112 3.653 10 0 IHAERN O=C(NC1CCCCC1)N1CC[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)CC[C@H]2C1 ZINC000015673172 560230538 /nfs/dbraw/zinc/23/05/38/560230538.db2.gz ZXRFJXHHYPSDPM-OALUTQOASA-N 0 0 427.545 3.518 10 0 biogenic IHAERN COc1cc([C@@H]2OC[C@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)OC[C@@H]23)cc(OC)c1O ZINC000072171965 563165027 /nfs/dbraw/zinc/16/50/27/563165027.db2.gz AJMQKDTUOKAQNT-SDVFQCAASA-N 0 0 432.469 3.510 10 0 in-vitro IHAERN O=C([O-])[C@H]1COC2(CC[NH+](C3CC3)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379925 568885340 /nfs/dbraw/zinc/88/53/40/568885340.db2.gz IOJWJUGCXOPZAX-HSZRJFAPSA-N 0 0 448.519 3.675 10 0 IHAERN CN1CCCn2nc(C3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)cc2C1=O ZINC000065225853 569117895 /nfs/dbraw/zinc/11/78/95/569117895.db2.gz SCALTJAOQRXYPI-UHFFFAOYSA-N 0 0 435.450 3.789 10 0 IHAERN O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1cc(Cl)ccc1N1CCOCC1 ZINC000057531526 569284533 /nfs/dbraw/zinc/28/45/33/569284533.db2.gz GHKCEEAPRTXELY-UHFFFAOYSA-N 0 0 444.940 3.742 10 0 IHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1CCCc1ccccc1 ZINC000055225948 569299176 /nfs/dbraw/zinc/29/91/76/569299176.db2.gz WQSIDHULPPIRFD-UXHICEINSA-N 0 0 434.458 3.684 10 0 IHAERN CCN(Cc1ccccc1)C(=O)Cn1c2ccccc2c(=O)n(-c2ccc(C)cc2)c1=O ZINC000020152643 569353438 /nfs/dbraw/zinc/35/34/38/569353438.db2.gz IACLAYCAMBHHCN-UHFFFAOYSA-N 0 0 427.504 3.510 10 0 IHAERN CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C ZINC000009464187 569537597 /nfs/dbraw/zinc/53/75/97/569537597.db2.gz ZALPDTPYVJPLPR-VQTJNVASSA-N 0 0 446.548 3.518 10 0 IHAERN CCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2C)C[C@H]1C ZINC000034830255 569586783 /nfs/dbraw/zinc/58/67/83/569586783.db2.gz SVRCEDUZIGLANW-CLOONOSVSA-N 0 0 439.625 3.863 10 0 IHAERN COCCNC(=O)CCNc1nc(-c2cccc(Br)c2)nc2ccccc21 ZINC000037384475 569587944 /nfs/dbraw/zinc/58/79/44/569587944.db2.gz MRRYHOLNHJOHMA-UHFFFAOYSA-N 0 0 429.318 3.624 10 0 IHAERN O=C(C1CCCCC1)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 ZINC000011791342 132340013 /nfs/dbraw/zinc/34/00/13/132340013.db2.gz RABFCOSYPSEJKV-UHFFFAOYSA-N 0 0 449.526 3.851 10 0 IHAERN CCC[C@H](C)c1nc2c(cnn2-c2ccccc2)c(N2CCCN(C(=O)NCC)CC2)n1 ZINC000035926097 521070525 /nfs/dbraw/zinc/07/05/25/521070525.db2.gz FQUVWRRIOXQOJH-SFHVURJKSA-N 0 0 435.576 3.961 10 0 IHAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(CN(Cc3ccccc3OC)C(C)C)n2)C1 ZINC000036053798 521110668 /nfs/dbraw/zinc/11/06/68/521110668.db2.gz QSGIGGISBPTBKU-LJQANCHMSA-N 0 0 443.544 3.509 10 0 IHAERN CCOC(=O)c1cn(Cc2ccc3c(c2)OCO3)c2ccc(Br)cc2c1=O ZINC000057344164 521569471 /nfs/dbraw/zinc/56/94/71/521569471.db2.gz TYSJCQGUDYIEPN-UHFFFAOYSA-N 0 0 430.254 3.718 10 0 IHAERN CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)c2cc(C)cc(C)c2)c(C)o1 ZINC000012099006 521685612 /nfs/dbraw/zinc/68/56/12/521685612.db2.gz MYYNQLJVBFPHME-UHFFFAOYSA-N 0 0 427.526 3.958 10 0 IHAERN COC[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)C1 ZINC000012281373 522446744 /nfs/dbraw/zinc/44/67/44/522446744.db2.gz BIKGXNCTNVJMRO-OSPHWJPCSA-N 0 0 446.975 3.554 10 0 IHAERN CN(CC(=O)NC[C@@H]1CCCO1)C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1 ZINC000036010627 522480738 /nfs/dbraw/zinc/48/07/38/522480738.db2.gz GMVJZMJDZPOALB-NSHDSACASA-N 0 0 443.356 3.561 10 0 IHAERN CC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(C2CCCC2)C1=O ZINC000014882325 523006036 /nfs/dbraw/zinc/00/60/36/523006036.db2.gz JLVCJPXVIHMTAA-AVRWGWEMSA-N 0 0 426.557 3.816 10 0 IHAERN COc1ccc(CC(=O)N2CCN(c3ccc(NC(=O)Cc4ccccc4)cc3)CC2)cc1 ZINC000035746451 523895187 /nfs/dbraw/zinc/89/51/87/523895187.db2.gz JFYZERKVRRDXFZ-UHFFFAOYSA-N 0 0 443.547 3.768 10 0 IHAERN Cc1ccc(CNC(=O)CCn2c3ccccc3n(Cc3ccc(C)cc3)c(=O)c2=O)cc1 ZINC000033272499 524499549 /nfs/dbraw/zinc/49/95/49/524499549.db2.gz VXKDPBJIQIUKRQ-UHFFFAOYSA-N 0 0 441.531 3.535 10 0 IHAERN C[C@]1(C(=O)NC2CCCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1C[C@H]1CCCO1 ZINC000021864326 525200385 /nfs/dbraw/zinc/20/03/85/525200385.db2.gz VSEJRAHZOMYMJW-KBMIEXCESA-N 0 0 439.556 3.981 10 0 IHAERN Cc1cc(OC[C@H]2CN(C(=O)[C@H](C)NC(=O)OCc3ccccc3)CCO2)ccc1Cl ZINC000022624878 525373295 /nfs/dbraw/zinc/37/32/95/525373295.db2.gz BJVSZKSFJKEXCF-FXAWDEMLSA-N 0 0 446.931 3.570 10 0 IHAERN O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCc2c(Cl)cccc2C1 ZINC000012386660 526604870 /nfs/dbraw/zinc/60/48/70/526604870.db2.gz OIPUQSIFRHRLDZ-UHFFFAOYSA-N 0 0 435.871 3.686 10 0 IHAERN O=C([O-])C1CC[NH+](Cc2nnn(-c3ccc(C(F)(F)F)cc3)c2-c2ccncc2)CC1 ZINC000057345370 527565660 /nfs/dbraw/zinc/56/56/60/527565660.db2.gz ZTOQNKXNYDEAFL-UHFFFAOYSA-N 0 0 431.418 3.645 10 0 IHAERN COc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000034814594 555910990 /nfs/dbraw/zinc/91/09/90/555910990.db2.gz AKNUGARITWVXNX-UHFFFAOYSA-N 0 0 449.532 3.886 10 0 IHAERN COc1cccc(CCC(=O)N2CCC(c3nc(C(=O)N4CCCCC4)c(C)o3)CC2)c1 ZINC000065232250 556447016 /nfs/dbraw/zinc/44/70/16/556447016.db2.gz FKDZQFCDBGYJHM-UHFFFAOYSA-N 0 0 439.556 3.957 10 0 IHAERN C[C@H]1[C@H](c2ccccc2)OCCN1C(=O)CCC(=O)N1CCO[C@@H](c2ccccc2)[C@@H]1C ZINC000013467634 556507227 /nfs/dbraw/zinc/50/72/27/556507227.db2.gz TVNQPXYDUXKBNI-JZKJUIAGSA-N 0 0 436.552 3.744 10 0 IHAERN COc1ccc(-c2nc3c(c(=O)[nH]2)CCN(C(=O)Nc2ccc(Cl)cc2F)C3)cc1 ZINC000065260330 556520362 /nfs/dbraw/zinc/52/03/62/556520362.db2.gz LPDKHFAPXOASMC-UHFFFAOYSA-N 0 0 428.851 3.828 10 0 IHAERN COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(OC)c(Cl)c4)o3)CC2=O)cc1 ZINC000033114959 556554208 /nfs/dbraw/zinc/55/42/08/556554208.db2.gz RWVBHGLYJZKRBM-ZDUSSCGKSA-N 0 0 442.859 3.513 10 0 IHAERN O=C(NCc1cc(F)cc(F)c1)c1nnn2c1CO[C@H](c1ccc(Br)cc1)C2 ZINC000097111683 556990337 /nfs/dbraw/zinc/99/03/37/556990337.db2.gz ZNPMCRKOPCTJTK-KRWDZBQOSA-N 0 0 449.255 3.520 10 0 IHAERN CCCN(CCC)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459267 557225631 /nfs/dbraw/zinc/22/56/31/557225631.db2.gz FEGZMVOGUHZUFN-UHFFFAOYSA-N 0 0 429.380 3.559 10 0 IHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c21 ZINC000002459256 557225633 /nfs/dbraw/zinc/22/56/33/557225633.db2.gz GQHRDKTXLOPKRD-ZDUSSCGKSA-N 0 0 449.370 3.888 10 0 IHAERN CN(C1CCCCC1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459288 557225876 /nfs/dbraw/zinc/22/58/76/557225876.db2.gz NWVBFWIVAXTYIU-UHFFFAOYSA-N 0 0 441.391 3.701 10 0 IHAERN C[C@@H]1Cc2nc(SCC(=O)Nc3nccs3)n(Cc3ccccc3)c(=O)c2S1 ZINC000006559770 562947306 /nfs/dbraw/zinc/94/73/06/562947306.db2.gz UPMFMBBCPMTYIF-GFCCVEGCSA-N 0 0 430.580 3.516 10 0 aggregator IHAERN Cc1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1 ZINC000009660404 562974849 /nfs/dbraw/zinc/97/48/49/562974849.db2.gz ZMUZYZCTAFGXHX-UHFFFAOYSA-N 0 0 437.931 3.857 10 0 IHAERN CC(C)C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 ZINC000028455771 563054697 /nfs/dbraw/zinc/05/46/97/563054697.db2.gz ZVBDDGSZXMMTTJ-MRXNPFEDSA-N 0 0 449.960 3.548 10 0 IHAERN COc1cc(C(C)C)c(Oc2cnc(NC(C)=O)nc2N)cc1I ZINC000068119938 563160991 /nfs/dbraw/zinc/16/09/91/563160991.db2.gz YLCVTWRBGAUCPP-UHFFFAOYSA-N 0 0 442.257 3.546 10 0 IHAERN Cc1ccc(Oc2cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)[C@@H](C)C3)ncn2)cc1 ZINC000169681049 568991492 /nfs/dbraw/zinc/99/14/92/568991492.db2.gz UPZOWEXPORTTCN-IBGZPJMESA-N 0 0 438.553 3.785 10 0 IHAERN CCCSCCCNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1 ZINC000064972245 569076903 /nfs/dbraw/zinc/07/69/03/569076903.db2.gz AKMCNRVXCMLIHV-QFIPXVFZSA-N 0 0 446.638 3.760 10 0 IHAERN COc1cccc(/C=C/C(=O)N2CCN(C)CC2)c1OCc1ccc(Br)cc1 ZINC000048545365 569258232 /nfs/dbraw/zinc/25/82/32/569258232.db2.gz ULKXPKCTXKWLCD-DHZHZOJOSA-N 0 0 445.357 3.824 10 0 IHAERN Cc1ccc(Cn2c3nnc(CCC(=O)NC4CCCCC4)n3c3ccccc3c2=O)cc1 ZINC000009831279 193898566 /nfs/dbraw/zinc/89/85/66/193898566.db2.gz PQAIVKZKNFUKJV-UHFFFAOYSA-N 0 0 443.551 3.782 10 0 IHAERN O=C1/C(=C\c2ccc3c(c2)OCO3)N=C(c2ccco2)N1CCc1nc2ccccc2[nH]1 ZINC000051012694 193922647 /nfs/dbraw/zinc/92/26/47/193922647.db2.gz NHOSYHYTWPQOCJ-LDADJPATSA-N 0 0 426.432 3.757 10 0 IHAERN O=C(c1ccc2c(c1)sc1nc(-c3ccccc3)cn21)N1CCN(c2ncccn2)CC1 ZINC000009406532 132315643 /nfs/dbraw/zinc/31/56/43/132315643.db2.gz IBWRGZFCMMDZDX-UHFFFAOYSA-N 0 0 440.532 3.968 10 0 IHAERN COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)CCc2ccccc2OC)C3)nc1 ZINC000011966479 521923945 /nfs/dbraw/zinc/92/39/45/521923945.db2.gz FUVLOBUQRRTZFE-FQEVSTJZSA-N 0 0 446.503 3.596 10 0 IHAERN COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)/C=C/c4ccccc4)C3)n2)cc1 ZINC000035726503 523304302 /nfs/dbraw/zinc/30/43/02/523304302.db2.gz BOELKGCSMWTRFR-LLLGYDHXSA-N 0 0 425.510 3.925 10 0 IHAERN C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CN(CCc2ccccc2)C1=O ZINC000035886927 525065300 /nfs/dbraw/zinc/06/53/00/525065300.db2.gz ZOFNTEIYXZSGQW-GOSISDBHSA-N 0 0 436.533 3.840 10 0 IHAERN Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)Nc2cc(F)ccc2F)c(C)n1C ZINC000021155789 525568573 /nfs/dbraw/zinc/56/85/73/525568573.db2.gz BEKNFYYEVCMRHF-UHFFFAOYSA-N 0 0 425.501 3.593 10 0 IHAERN C[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000015709069 525963059 /nfs/dbraw/zinc/96/30/59/525963059.db2.gz JCTXGHKPVHJPJS-BQHGREGESA-N 0 0 445.629 3.803 10 0 biogenic IHAERN O=C(c1ccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)cc1)N1CCCCCC1 ZINC000035459116 526668683 /nfs/dbraw/zinc/66/86/83/526668683.db2.gz OODUUQVXUKNANT-HSZRJFAPSA-N 0 0 431.536 3.854 10 0 IHAERN Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)C1(c3ccccc3)CC1)C2 ZINC000012098742 527316222 /nfs/dbraw/zinc/31/62/22/527316222.db2.gz MSJUYXDGRFOODH-UHFFFAOYSA-N 0 0 445.588 3.927 10 0 IHAERN Cc1nn(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)c2c1C(=O)CC(C)(C)C2 ZINC000021652864 527520732 /nfs/dbraw/zinc/52/07/32/527520732.db2.gz PDQYJHGJIYPEOK-UHFFFAOYSA-N 0 0 443.551 3.693 10 0 IHAERN O=C([O-])C1CC[NH+](Cc2nnn(-c3cccc(C(F)(F)F)c3)c2-c2ccncc2)CC1 ZINC000057345332 527565740 /nfs/dbraw/zinc/56/57/40/527565740.db2.gz JFGJKNVYKOKHNS-UHFFFAOYSA-N 0 0 431.418 3.645 10 0 IHAERN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NC4CCCC4)CC3)cc2)cc1 ZINC000033274574 556558810 /nfs/dbraw/zinc/55/88/10/556558810.db2.gz DOGBEJMZODABSN-UHFFFAOYSA-N 0 0 441.553 3.536 10 0 IHAERN CCCc1cc(C(=O)NCc2nc(-c3cccc(NS(=O)(=O)C(C)C)c3)oc2C)no1 ZINC000011882213 556668735 /nfs/dbraw/zinc/66/87/35/556668735.db2.gz QSHBCXDHDLYKRL-UHFFFAOYSA-N 0 0 446.529 3.671 10 0 IHAERN O=C(N[C@H](Cc1ccccc1)C(=O)NCc1cscn1)c1ccccc1Br ZINC000033138854 556872876 /nfs/dbraw/zinc/87/28/76/556872876.db2.gz GCRFNDKGAFGIBF-GOSISDBHSA-N 0 0 444.354 3.563 10 0 IHAERN COc1ccc(NC(=O)COc2cc(C(F)(F)F)c3c(C)nn(C)c3n2)cc1Cl ZINC000045991528 557017087 /nfs/dbraw/zinc/01/70/87/557017087.db2.gz LGFYNDUJNPUTRM-UHFFFAOYSA-N 0 0 428.798 3.975 10 0 IHAERN S=C(NNC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2)Nc1ccc(Br)c(Cl)c1 ZINC000215729565 557135232 /nfs/dbraw/zinc/13/52/32/557135232.db2.gz GAQHIVHFFHJUMD-RWEMILLDSA-N 0 0 431.812 3.733 10 0 IHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc(C)cc2)C[C@@H]1C ZINC000002459356 557225721 /nfs/dbraw/zinc/22/57/21/557225721.db2.gz UXONRWXJHLRVMY-ZDUSSCGKSA-N 0 0 437.359 3.534 10 0 IHAERN C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3cccnc32)C1 ZINC000006577623 562947748 /nfs/dbraw/zinc/94/77/48/562947748.db2.gz CPDGBXBCJKVPOA-XLIONFOSSA-N 0 0 435.549 3.613 10 0 IHAERN CCOC(=O)CN1c2ccccc2CC[C@H](Sc2n[nH]c(-c3ccc(C)cc3)n2)C1=O ZINC000008681101 562961634 /nfs/dbraw/zinc/96/16/34/562961634.db2.gz ZPFPOOIJAQITQP-IBGZPJMESA-N 0 0 436.537 3.783 10 0 IHAERN COc1cc(C=CC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc(OC)c1OC ZINC000038722632 563098171 /nfs/dbraw/zinc/09/81/71/563098171.db2.gz WDYVWNCCTJMLGP-CMDGGOBGSA-N 0 0 437.492 3.752 10 0 IHAERN COc1ccc([C@@H]2c3cc4c(cc3O[C@@]3(O)CC(C)(C)CC(=O)[C@@H]23)OCO4)c(OC)c1 ZINC000247885881 568632196 /nfs/dbraw/zinc/63/21/96/568632196.db2.gz DKRAAFFQUDYKKZ-GPXNEJASSA-N 0 0 426.465 3.651 10 0 IHAERN CC[C@@H](C)c1cc(C(=O)N[C@@H](CCSC)CNC(=O)c2cc([C@@H](C)CC)no2)on1 ZINC000241126094 568912185 /nfs/dbraw/zinc/91/21/85/568912185.db2.gz JJMJNXZCLLXAIP-ZNMIVQPWSA-N 0 0 436.578 3.971 10 0 IHAERN CCC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)NC2CC2)cc1 ZINC000036215517 568977423 /nfs/dbraw/zinc/97/74/23/568977423.db2.gz VDBPTNNMAGBLMZ-SFTDATJTSA-N 0 0 425.460 3.515 10 0 IHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(C)Cc3ccccc3)c21 ZINC000008661135 569126944 /nfs/dbraw/zinc/12/69/44/569126944.db2.gz XPOJHSUKJSCRDU-UHFFFAOYSA-N 0 0 437.359 3.569 10 0 IHAERN COc1cccc(-c2nc3sc(C)cn3c2CN2CCN(C(=O)NC(C)C)CC2)c1 ZINC000037399740 569194683 /nfs/dbraw/zinc/19/46/83/569194683.db2.gz ABOFWBCHEURDQU-UHFFFAOYSA-N 0 0 427.574 3.615 10 0 IHAERN O=C(CN1C(=O)[C@@H]2C[C@H](c3ccccc3)CC[C@@H]2C1=O)Nc1ccc(Br)cc1 ZINC000018244883 569316198 /nfs/dbraw/zinc/31/61/98/569316198.db2.gz AVXDYVWYRCSCFP-AYOQOUSVSA-N 0 0 441.325 3.957 10 0 IHAERN Cc1ccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]23)cc1 ZINC000020133154 569335448 /nfs/dbraw/zinc/33/54/48/569335448.db2.gz MAEYKCMCBIYDLN-XHOYROJHSA-N 0 0 440.927 3.968 10 0 IHAERN CC[C@H](C)c1cc(C(=O)NC[C@H](CCSC)NC(=O)c2cc([C@@H](C)CC)no2)on1 ZINC000095993370 569378474 /nfs/dbraw/zinc/37/84/74/569378474.db2.gz JJMJNXZCLLXAIP-KKUMJFAQSA-N 0 0 436.578 3.971 10 0 IHAERN Cc1c2cc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)ccc2oc1C(=O)NCc1ccco1 ZINC000002459813 569403456 /nfs/dbraw/zinc/40/34/56/569403456.db2.gz JGUYSMRLJBHJDK-HUUCEWRRSA-N 0 0 430.526 3.931 10 0 IHAERN Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2cccc(F)c2)c(=O)c1CCO ZINC000067301351 569468320 /nfs/dbraw/zinc/46/83/20/569468320.db2.gz GWEMCVJTPPDNHT-UHFFFAOYSA-N 0 0 449.404 3.550 10 0 IHAERN CC(C)[C@@H](NC(=O)[C@@H](NS(=O)(=O)c1ccccc1F)C(C)C)c1nc2ccccc2[nH]1 ZINC000009464193 569537606 /nfs/dbraw/zinc/53/76/06/569537606.db2.gz ZALPDTPYVJPLPR-UXHICEINSA-N 0 0 446.548 3.518 10 0 IHAERN Cc1ccccc1[C@@H]1C[C@@H]1C(=O)Nc1nn(C)cc1CNC(=O)[C@H]1C[C@@H]1c1ccccc1C ZINC000334159346 569584567 /nfs/dbraw/zinc/58/45/67/569584567.db2.gz HBENWVGAJHXQRW-SBFWRKJZSA-N 0 0 442.563 4.199 10 0 IHAERN O=C(Cc1ccccc1)Nc1ccc(N2CCCN(C(=O)Cc3ccccc3)CC2)nc1 ZINC000034680877 569586724 /nfs/dbraw/zinc/58/67/24/569586724.db2.gz ZQECUESKPWPPLL-UHFFFAOYSA-N 0 0 428.536 3.544 10 0 IHAERN NS(=O)(=O)c1ccc(CCNC(=O)c2cc3c(s2)c2ccccc2nc3Cl)cc1 ZINC000020286209 569587104 /nfs/dbraw/zinc/58/71/04/569587104.db2.gz LHJQEXVWUQOEGW-UHFFFAOYSA-N 0 0 445.953 3.723 10 0 IHAERN CC(C)NC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O ZINC000077261615 291365302 /nfs/dbraw/zinc/36/53/02/291365302.db2.gz QBAWJDHOOQDVJQ-JCVUJBFDSA-N 0 0 432.580 3.908 10 0 biogenic IHAERN CCC(C)(C)C(=O)O[C@H]1CC(C)=CC2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000022061207 521274988 /nfs/dbraw/zinc/27/49/88/521274988.db2.gz ZHTMJJNBYMYMRV-VVSCFXOTSA-N 0 0 434.573 3.701 10 0 in-vitro IHAERN COC[C@H]1CCCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)C1 ZINC000012281374 522824938 /nfs/dbraw/zinc/82/49/38/522824938.db2.gz BIKGXNCTNVJMRO-XDHUDOTRSA-N 0 0 446.975 3.554 10 0 IHAERN COc1ccc(CNC(=O)C2CCN(c3nc(C)c4ccc(C)cc4n3)CC2)c(OC)c1 ZINC000012125217 524047064 /nfs/dbraw/zinc/04/70/64/524047064.db2.gz VLVZBRSQJMDGAQ-UHFFFAOYSA-N 0 0 434.540 3.797 10 0 IHAERN COc1cccc(CNC(=O)c2ccc3c(=O)[nH]c4c(-c5ccccc5)nnn4c3c2)c1 ZINC000021867034 526006624 /nfs/dbraw/zinc/00/66/24/526006624.db2.gz SSQJTWKHVGFISC-UHFFFAOYSA-N 0 0 425.448 3.589 10 0 IHAERN Cc1ccc(C)c(-c2cc3c(N4CCC(C(=O)NCc5ccccn5)CC4)nccn3n2)c1 ZINC000033266577 526256370 /nfs/dbraw/zinc/25/63/70/526256370.db2.gz BQJCZFMEAWYRPM-UHFFFAOYSA-N 0 0 440.551 3.941 10 0 IHAERN O=C([O-])[C@@H]1CCC[N@H+](Cc2nnn(-c3ccc(C(F)(F)F)cc3)c2-c2ccncc2)C1 ZINC000057345376 526272801 /nfs/dbraw/zinc/27/28/01/526272801.db2.gz ABAIMDROAOOJOQ-OAHLLOKOSA-N 0 0 431.418 3.645 10 0 IHAERN Cc1nn(C)cc1/C=C1\N=C(SCC(=O)Nc2ccc(C)cc2C)N(CC(C)C)C1=O ZINC000035677950 527688959 /nfs/dbraw/zinc/68/89/59/527688959.db2.gz FZJXMRQIKTZBFS-JMIUGGIZSA-N 0 0 439.585 3.912 10 0 IHAERN CC[C@H](C)NC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1 ZINC000003670585 536168251 /nfs/dbraw/zinc/16/82/51/536168251.db2.gz QJFGSSPBFHZJSS-FKIZINRSSA-N 0 0 448.317 3.570 10 0 IHAERN O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(O)cc1 ZINC000015001555 556479712 /nfs/dbraw/zinc/47/97/12/556479712.db2.gz SCWFKMGETAWKEH-PKTZIBPZSA-N 0 0 437.540 3.978 10 0 IHAERN O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21 ZINC000038599853 556614593 /nfs/dbraw/zinc/61/45/93/556614593.db2.gz IJTAXRQQXZVWQA-PXCGUVFGSA-N 0 0 448.515 3.989 10 0 in-vitro IHAERN Cc1n[nH]cc1CNC(=O)[C@H]1CCCN(c2nc3c(s2)c(C)nn3-c2ccc(C)cc2)C1 ZINC000097937932 556626497 /nfs/dbraw/zinc/62/64/97/556626497.db2.gz WONGNJAMFXTKPJ-KRWDZBQOSA-N 0 0 449.584 3.663 10 0 IHAERN O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000046043844 557025551 /nfs/dbraw/zinc/02/55/51/557025551.db2.gz LBBCDNQTRBBFAG-HNNXBMFYSA-N 0 0 434.414 3.968 10 0 IHAERN COc1cc2c(cc1OC)[C@@H]1CN(C(=S)Nc3cc(Cl)ccc3F)CC(=O)N1CC2 ZINC000023304227 557160366 /nfs/dbraw/zinc/16/03/66/557160366.db2.gz SFBNCHWCWCBYRJ-KRWDZBQOSA-N 0 0 449.935 3.635 10 0 IHAERN COc1cc2c(cc1OC)[C@H]1[C@H](C(=O)N3CCCCCC3)c3ccccc3C(=O)N1CC2 ZINC000002468400 557228055 /nfs/dbraw/zinc/22/80/55/557228055.db2.gz XMNKLNJAXMIFOO-RPWUZVMVSA-N 0 0 434.536 3.943 10 0 IHAERN COc1ccc(CC(=O)Nc2ccccc2C(=O)NCCc2ccc(F)cc2)cc1OC ZINC000023321534 557232640 /nfs/dbraw/zinc/23/26/40/557232640.db2.gz GNAPOKOFAIFSOX-UHFFFAOYSA-N 0 0 436.483 3.997 10 0 IHAERN COCc1nc(C(C)C)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1cc(C)ccc1C ZINC000096317421 557779274 /nfs/dbraw/zinc/77/92/74/557779274.db2.gz VWWNOECJCSJHDY-UHFFFAOYSA-N 0 0 439.604 3.758 10 0 IHAERN CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)c3ccccc3N(C(C)=O)C2=O)cc1 ZINC000004217281 562942747 /nfs/dbraw/zinc/94/27/47/562942747.db2.gz JPGUEMQIAGJQSJ-UHFFFAOYSA-N 0 0 443.455 3.765 10 0 IHAERN CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCc4ccccc4C3)c(C)c2c1 ZINC000008829981 562964738 /nfs/dbraw/zinc/96/47/38/562964738.db2.gz JQYDUHQKQPWPQI-UHFFFAOYSA-N 0 0 426.538 3.970 10 0 IHAERN COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1 ZINC000014971323 563016616 /nfs/dbraw/zinc/01/66/16/563016616.db2.gz ALJVNNGOBYCHCX-DEOSSOPVSA-N 0 0 431.536 3.573 10 0 IHAERN CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)c(C(=O)[O-])c2)CC1 ZINC000064590118 568935214 /nfs/dbraw/zinc/93/52/14/568935214.db2.gz SVRPEKPEILXAPG-UHFFFAOYSA-N 0 0 432.318 3.542 10 0 IHAERN CCC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@H]2C(=O)NC2CC2)cc1 ZINC000036215514 568977460 /nfs/dbraw/zinc/97/74/60/568977460.db2.gz VDBPTNNMAGBLMZ-RTWAWAEBSA-N 0 0 425.460 3.515 10 0 IHAERN COc1cc(Cl)ccc1C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1 ZINC000065200475 569115181 /nfs/dbraw/zinc/11/51/81/569115181.db2.gz ANJOMYQTTXQZEX-UHFFFAOYSA-N 0 0 434.993 3.753 10 0 IHAERN CCOc1ccc(CN2C[C@@H](NC(=O)c3cccc4ccccc43)C[C@H]2C(=O)OC)cc1 ZINC000055037170 569275035 /nfs/dbraw/zinc/27/50/35/569275035.db2.gz ZTTXPJQBGKPBGA-RDPSFJRHSA-N 0 0 432.520 3.784 10 0 IHAERN Cc1ccccc1Cn1c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2oc1=O ZINC000020131587 569335281 /nfs/dbraw/zinc/33/52/81/569335281.db2.gz VHBAFLWYHDCACJ-UHFFFAOYSA-N 0 0 434.517 3.698 10 0 IHAERN CC(=O)N[C@H]1Cc2ccccc2N(C(=O)c2csc(-c3cnn(-c4ccccc4)c3)n2)C1 ZINC000095972524 569377480 /nfs/dbraw/zinc/37/74/80/569377480.db2.gz NKLGHJBXGVZPAT-IBGZPJMESA-N 0 0 443.532 3.703 10 0 IHAERN CCOc1ccccc1N(CC)C(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000009407493 569530217 /nfs/dbraw/zinc/53/02/17/569530217.db2.gz OIEBZLWXPGELQU-UHFFFAOYSA-N 0 0 448.523 3.513 10 0 IHAERN CCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2C)C[C@@H]1C ZINC000034830254 569586754 /nfs/dbraw/zinc/58/67/54/569586754.db2.gz SVRCEDUZIGLANW-DFBJGRDBSA-N 0 0 439.625 3.863 10 0 IHAERN CC(C)c1ccc(OCc2nc(C(=O)NCCCNC(=O)c3ccco3)cs2)cc1 ZINC000034905587 569586774 /nfs/dbraw/zinc/58/67/74/569586774.db2.gz BQYFVXQNJDCCTF-UHFFFAOYSA-N 0 0 427.526 3.988 10 0 IHAERN Cn1nc(COCc2ccc(Cl)cc2)c2c1CCN(S(=O)(=O)c1cccs1)C2 ZINC000033140430 569587342 /nfs/dbraw/zinc/58/73/42/569587342.db2.gz VOFDAEHCTGPINM-UHFFFAOYSA-N 0 0 437.974 3.599 10 0 IHAERN Cc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)N2CCCC2)cc1C ZINC000003038340 132260825 /nfs/dbraw/zinc/26/08/25/132260825.db2.gz OJGXGPNEEWMRAW-NRFANRHFSA-N 0 0 444.329 3.886 10 0 IHAERN Cc1c2c(nn1-c1ccc(Cl)cc1)c(N1CCC[C@@H](C(=O)NC(C)C)C1)nnc2C ZINC000006944992 132280019 /nfs/dbraw/zinc/28/00/19/132280019.db2.gz ZVIOILFQYZXLFY-MRXNPFEDSA-N 0 0 426.952 3.827 10 0 IHAERN CCOC(=O)C1CCN(Cc2nnn(-c3ccc(F)c(Cl)c3)c2-c2ccncc2)CC1 ZINC000057345300 520577037 /nfs/dbraw/zinc/57/70/37/520577037.db2.gz UZQIUMPQCVIDJH-UHFFFAOYSA-N 0 0 443.910 3.897 10 0 IHAERN CCc1cc(C(=O)NC[C@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)no1 ZINC000020905754 523768841 /nfs/dbraw/zinc/76/88/41/523768841.db2.gz HPRREZSJDXZRII-CQSZACIVSA-N 0 0 430.917 3.803 10 0 IHAERN CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cnccn2)CC1 ZINC000012451033 523955751 /nfs/dbraw/zinc/95/57/51/523955751.db2.gz GLAGREJTNWMYCC-QFIPXVFZSA-N 0 0 434.565 3.774 10 0 IHAERN COc1ccccc1N1CCN(C(=O)c2cc(C)n3nc(-c4ccccc4)cc3n2)CC1 ZINC000034832661 524550043 /nfs/dbraw/zinc/55/00/43/524550043.db2.gz XGPODGVSHSCNPJ-UHFFFAOYSA-N 0 0 427.508 3.676 10 0 IHAERN COc1ccc(OC)c([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)N2CCCC2)c1 ZINC000036059344 524914944 /nfs/dbraw/zinc/91/49/44/524914944.db2.gz GCOJNFXIKDZDLO-NHCUHLMSSA-N 0 0 442.943 3.835 10 0 IHAERN C[C@]1(C(=O)NC2CCCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1C[C@@H]1CCCO1 ZINC000021864316 525200048 /nfs/dbraw/zinc/20/00/48/525200048.db2.gz VSEJRAHZOMYMJW-UQBPGWFLSA-N 0 0 439.556 3.981 10 0 IHAERN Cc1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)cc1C ZINC000021535754 525218180 /nfs/dbraw/zinc/21/81/80/525218180.db2.gz ZOPNDGFALCWNHV-JOCHJYFZSA-N 0 0 443.569 3.520 10 0 IHAERN Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCc3ccccc3)n12 ZINC000033292117 526216847 /nfs/dbraw/zinc/21/68/47/526216847.db2.gz WSXNBCFIJKKHRU-UHFFFAOYSA-N 0 0 435.553 3.560 10 0 IHAERN N=C1SC(=Cc2c[nH]nc2-c2ccc(Cl)cc2)C(=O)N1c1nonc1-n1cccc1 ZINC000033338208 526839317 /nfs/dbraw/zinc/83/93/17/526839317.db2.gz BNCRUYXZGOHQEJ-KIAWNSLSSA-N 0 0 437.872 3.959 10 0 IHAERN O=C(Nc1ccc2c(c1)CN(Cc1ccc3c(c1)OCO3)C(=O)CO2)c1cccc(F)c1 ZINC000035885813 527278737 /nfs/dbraw/zinc/27/87/37/527278737.db2.gz GVNVUINVNIHPQQ-UHFFFAOYSA-N 0 0 434.423 3.728 10 0 IHAERN O=S(=O)(c1cccn2c(SCc3c(F)cccc3Cl)nnc12)N1CCCCC1 ZINC000033300342 527291044 /nfs/dbraw/zinc/29/10/44/527291044.db2.gz VIPKLVINCCQFQW-UHFFFAOYSA-N 0 0 440.953 3.989 10 0 IHAERN CC(C)N1C(=S)SC(C)(C)[C@@H]1n1oc(=O)n(-c2ccc(Cl)c(Cl)c2)c1=O ZINC000000677081 555535515 /nfs/dbraw/zinc/53/55/15/555535515.db2.gz VDSBHYQEGFHJST-LBPRGKRZSA-N 0 0 434.370 3.918 10 0 IHAERN COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1ccc(OC(F)F)cc1)CCO2 ZINC000011982005 556678614 /nfs/dbraw/zinc/67/86/14/556678614.db2.gz JZHCCCXPUDZXRE-NRFANRHFSA-N 0 0 446.494 3.820 10 0 IHAERN CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000253537488 556698086 /nfs/dbraw/zinc/69/80/86/556698086.db2.gz FPDXMWHJGOCDQJ-WCZXHTRVSA-N 0 0 436.633 3.927 10 0 IHAERN COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(Br)cc2)c[nH]1)C(C)C ZINC000071974249 557144426 /nfs/dbraw/zinc/14/44/26/557144426.db2.gz TZHRRTXGQGGNBM-DLBZAZTESA-N 0 0 449.349 3.883 10 0 IHAERN CCOC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000118914474 557405187 /nfs/dbraw/zinc/40/51/87/557405187.db2.gz FPDXMWHJGOCDQJ-PWLFUZCRSA-N 0 0 436.633 3.927 10 0 IHAERN O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]12 ZINC000038599849 557587836 /nfs/dbraw/zinc/58/78/36/557587836.db2.gz IJTAXRQQXZVWQA-DSKHAUODSA-N 0 0 448.515 3.989 10 0 in-vitro IHAERN CC[NH2+]C[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C1 ZINC000003784581 562937767 /nfs/dbraw/zinc/93/77/67/562937767.db2.gz YNUWDZOIKHYORM-NSHDSACASA-N 0 0 441.425 3.628 10 0 IHAERN Cc1ccc(-n2c3c(cc(C(=O)Nc4ccccc4C(N)=O)c2=O)C(=O)CC(C)(C)C3)cc1 ZINC000008606293 562956916 /nfs/dbraw/zinc/95/69/16/562956916.db2.gz YIFNELDXCLLZGS-UHFFFAOYSA-N 0 0 443.503 3.652 10 0 IHAERN COc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)ccc1OCC(C)C ZINC000009536429 562973046 /nfs/dbraw/zinc/97/30/46/562973046.db2.gz PILQNLJNJQZDFM-UHFFFAOYSA-N 0 0 440.496 3.651 10 0 IHAERN CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O ZINC000013120952 562984648 /nfs/dbraw/zinc/98/46/48/562984648.db2.gz CETQMBVRLQGUGL-QFIPXVFZSA-N 0 0 432.451 3.991 10 0 IHAERN CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c(I)c(c43)C[C@H]2N(C)C1 ZINC000014953383 563015763 /nfs/dbraw/zinc/01/57/63/563015763.db2.gz OBCUQRYIGTWROI-SJKOYZFVSA-N 0 0 449.336 3.511 10 0 in-vitro IHAERN CCn1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc43)cc2)cn1 ZINC000035879486 563090261 /nfs/dbraw/zinc/09/02/61/563090261.db2.gz BJTVHTAPKJNNGR-UHFFFAOYSA-N 0 0 433.468 3.837 10 0 IHAERN O=C1C(Cl)=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 ZINC000064587546 563156478 /nfs/dbraw/zinc/15/64/78/563156478.db2.gz OPRRKCZVKFBAMT-UHFFFAOYSA-N 0 0 435.833 3.851 10 0 IHAERN O=C(OCc1ccccc1)C1C(=O)C(=O)N(C2CCCCC2)[C@@H]1C(=O)OCc1ccccc1 ZINC000032105591 569257547 /nfs/dbraw/zinc/25/75/47/569257547.db2.gz KNWFJZJECFDHDO-QFIPXVFZSA-N 0 0 449.503 3.829 10 0 IHAERN COc1cccc(-c2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)c1OC ZINC000009252121 569294836 /nfs/dbraw/zinc/29/48/36/569294836.db2.gz QNKDVLSTJSSXKE-UHFFFAOYSA-N 0 0 426.476 3.971 10 0 IHAERN COc1cccc2c1cc1c(=O)n(CC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)nc(C)n12 ZINC000020384540 569362895 /nfs/dbraw/zinc/36/28/95/569362895.db2.gz UPDUVGKZPJQFFD-OPEHLFBYSA-N 0 0 448.567 3.687 10 0 IHAERN O=C(NCCCc1ccccc1)c1cc2n(n1)CCN(Cc1c(F)cccc1Cl)C2=O ZINC000034830831 569586725 /nfs/dbraw/zinc/58/67/25/569586725.db2.gz ALAFQNIUJWMNPN-UHFFFAOYSA-N 0 0 440.906 3.694 10 0 IHAERN Cc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)N2CCCC2)cc1C ZINC000003038338 132260815 /nfs/dbraw/zinc/26/08/15/132260815.db2.gz OJGXGPNEEWMRAW-OAQYLSRUSA-N 0 0 444.329 3.886 10 0 IHAERN Cc1c2c(nn1-c1ccc(Cl)cc1)c(N1CCC[C@H](C(=O)NC(C)C)C1)nnc2C ZINC000006944986 132280032 /nfs/dbraw/zinc/28/00/32/132280032.db2.gz ZVIOILFQYZXLFY-INIZCTEOSA-N 0 0 426.952 3.827 10 0 IHAERN COc1cccc(N2CCN(C(=O)c3ccc(C[S@](=O)c4ccc(F)cc4)o3)CC2)c1 ZINC000009115761 132303790 /nfs/dbraw/zinc/30/37/90/132303790.db2.gz AJLWLEJHDNMLLX-WJOKGBTCSA-N 0 0 442.512 3.698 10 0 IHAERN CC(C)Cn1c2nnc(SCC(=O)Nc3ccc(F)cc3)n2c2ccc(F)cc2c1=O ZINC000033255109 519490549 /nfs/dbraw/zinc/49/05/49/519490549.db2.gz SPJCLBJVCPUMNW-UHFFFAOYSA-N 0 0 443.479 3.709 10 0 IHAERN CC(=O)Nc1cnn(-c2ccc(C(=O)N[C@H](CCn3ccnc3)c3ccccc3)cc2)c1 ZINC000012244003 519751628 /nfs/dbraw/zinc/75/16/28/519751628.db2.gz UDTGFLIQLWMSAX-HSZRJFAPSA-N 0 0 428.496 3.589 10 0 IHAERN COCCn1c2ncc(NCc3ccc(C)o3)cc2c(NC(=O)CC(C)C)c1C(=O)OC ZINC000014535265 522077865 /nfs/dbraw/zinc/07/78/65/522077865.db2.gz RYHNRNKELJIQGP-UHFFFAOYSA-N 0 0 442.516 3.967 10 0 IHAERN CCn1c2ncc(NCc3ccc(C)s3)cc2c(NC(=O)[C@H]2CCOC2)c1C(=O)OC ZINC000019112453 523297560 /nfs/dbraw/zinc/29/75/60/523297560.db2.gz YYOKXMLVDDMGAC-AWEZNQCLSA-N 0 0 442.541 3.800 10 0 IHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)CCc2ccc(C)cc2)CN1Cc1cccc(C(F)(F)F)c1 ZINC000014972135 523762630 /nfs/dbraw/zinc/76/26/30/523762630.db2.gz MVQQGXPJEJWIPF-RTWAWAEBSA-N 0 0 448.485 3.879 10 0 IHAERN COc1ccc(CN(C)c2nc(CN(C)Cc3ccon3)nc3ccccc32)cc1OC ZINC000012130720 524011250 /nfs/dbraw/zinc/01/12/50/524011250.db2.gz VOLGXMAGKSHXKU-UHFFFAOYSA-N 0 0 433.512 3.903 10 0 IHAERN COc1ccc(Cc2nc3ccc(C(=O)NCCOc4cccnc4)cc3o2)cc1OC ZINC000012449378 524165900 /nfs/dbraw/zinc/16/59/00/524165900.db2.gz PQWVWRVRCLMQCP-UHFFFAOYSA-N 0 0 433.464 3.640 10 0 IHAERN COc1ccc(N2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)NCc2ccccc2)cc1 ZINC000021862294 524400865 /nfs/dbraw/zinc/40/08/65/524400865.db2.gz FHLOKJSHXPJXLO-AREMUKBSSA-N 0 0 440.503 3.780 10 0 IHAERN Cc1ccc(NC(=O)[C@H](NS(=O)(=O)c2cccs2)C(C)C)c(Br)c1 ZINC000020851127 525217137 /nfs/dbraw/zinc/21/71/37/525217137.db2.gz TVAZMHYZKWUEEE-OAHLLOKOSA-N 0 0 431.377 3.761 10 0 IHAERN Cc1ccc2[nH]c(C(=O)N3CCC4(C[C@H]4C(=O)NCCCc4ccncc4)CC3)cc2c1 ZINC000011911488 526096229 /nfs/dbraw/zinc/09/62/29/526096229.db2.gz FBZNSEMCBKNDRI-NRFANRHFSA-N 0 0 430.552 3.863 10 0 IHAERN O=C(NCCc1ccccc1)c1cc2n(n1)CCN(Cc1ccc(C(F)(F)F)cc1)C2=O ZINC000034810755 526426425 /nfs/dbraw/zinc/42/64/25/526426425.db2.gz UEAHESUTPNGPLX-UHFFFAOYSA-N 0 0 442.441 3.530 10 0 IHAERN O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)N(Cc1ccncc1)C[C@@H]1CCCO1 ZINC000012447939 526663943 /nfs/dbraw/zinc/66/39/43/526663943.db2.gz BWJKPKWZSPHDQZ-FQEVSTJZSA-N 0 0 445.523 3.677 10 0 IHAERN O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCN(c2ncccn2)CC1 ZINC000012589739 526742020 /nfs/dbraw/zinc/74/20/20/526742020.db2.gz TVZQYVMNKSNJIV-UHFFFAOYSA-N 0 0 427.508 3.756 10 0 IHAERN O=C(Nc1cccc(C(=O)N2CCC[C@@H]2C(=O)NCc2ccco2)c1)c1ccccc1F ZINC000021661826 527326761 /nfs/dbraw/zinc/32/67/61/527326761.db2.gz KFUVDKPHSYWGJL-OAQYLSRUSA-N 0 0 435.455 3.592 10 0 IHAERN O=C(NC1CCCCCCC1)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccccc4Cl)C(=O)[C@@H]13)O2 ZINC000004576196 556002321 /nfs/dbraw/zinc/00/23/21/556002321.db2.gz ZTLHNTBOFOJDIP-OOICKAIWSA-N 0 0 428.960 3.851 10 0 IHAERN COc1cc2c(cc1OC)[C@@H](C(=O)N1C[C@@H](C)C[C@H](C)C1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733697 556008910 /nfs/dbraw/zinc/00/89/10/556008910.db2.gz AJQUPUDDSQWYMM-WVZRZZCNSA-N 0 0 437.540 3.514 10 0 IHAERN C[C@H]1CCCN(C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc43)CC2)C1 ZINC000005055455 556030301 /nfs/dbraw/zinc/03/03/01/556030301.db2.gz VEEQEBIENCGUMO-ZJRDLVKKSA-N 0 0 429.586 3.578 10 0 IHAERN CCOc1cc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1O ZINC000008686240 562962703 /nfs/dbraw/zinc/96/27/03/562962703.db2.gz DBQMZRCDKVUDNS-PTNGSMBKSA-N 0 0 427.888 3.720 10 0 IHAERN O=C(CCc1nc2cc(F)ccc2[nH]1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2ccccc2)C1 ZINC000299791671 568757763 /nfs/dbraw/zinc/75/77/63/568757763.db2.gz FACJWGNXKMHRMJ-XXBNENTESA-N 0 0 448.542 3.717 10 0 IHAERN CC(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]12C ZINC000077272732 568785010 /nfs/dbraw/zinc/78/50/10/568785010.db2.gz JPIPMZOEOOUEIG-LHQKFFONSA-N 0 0 436.548 3.995 10 0 in-vitro IHAERN C[C@H]1CCCC[C@H]1NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004758860 568791372 /nfs/dbraw/zinc/79/13/72/568791372.db2.gz FFOBHCSIQDZVLH-BLLLJJGKSA-N 0 0 441.391 3.605 10 0 IHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N(C)c2cccc(C)c2)C[C@@H]1C ZINC000004759523 568791764 /nfs/dbraw/zinc/79/17/64/568791764.db2.gz VLYVJYCWSVONPP-ZDUSSCGKSA-N 0 0 437.359 3.880 10 0 IHAERN CC[NH+]1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379229 568885009 /nfs/dbraw/zinc/88/50/09/568885009.db2.gz AKPUNNVHKXOZKO-QFIPXVFZSA-N 0 0 436.508 3.533 10 0 IHAERN CCOC(=O)C1=C(C)N(CC(=O)N[C@@H](C)c2ccccc2)C(=O)C[C@@H]1c1ccccc1F ZINC000016604112 568925224 /nfs/dbraw/zinc/92/52/24/568925224.db2.gz XRVFQVRNEMKTBO-OXJNMPFZSA-N 0 0 438.499 3.856 10 0 IHAERN CCN(C)c1nc(-c2ccccc2)nc2c1CN(S(=O)(=O)/C=C/c1ccccc1)CC2 ZINC000035829754 568927992 /nfs/dbraw/zinc/92/79/92/568927992.db2.gz IXYGXUGFBQBUFZ-BMRADRMJSA-N 0 0 434.565 3.959 10 0 IHAERN COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1)N(C(=O)NC(C)(C)C)CC2 ZINC000006802271 569159273 /nfs/dbraw/zinc/15/92/73/569159273.db2.gz WUNVIDDHZDPQGZ-IBGZPJMESA-N 0 0 425.529 3.541 10 0 IHAERN CC(=O)OC1=C([C@@H]2C3=C(Oc4ccccc42)C(=O)N(C(C)(C)C)C3)CN(C(C)(C)C)C1=O ZINC000048524371 569257958 /nfs/dbraw/zinc/25/79/58/569257958.db2.gz OBRRKIMOFLAFGE-LJQANCHMSA-N 0 0 438.524 3.515 10 0 IHAERN COc1cc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)cc(OC)c1O ZINC000009252097 569294801 /nfs/dbraw/zinc/29/48/01/569294801.db2.gz WPKPSFKBTNQCFZ-UHFFFAOYSA-N 0 0 446.438 3.621 10 0 IHAERN COc1ccccc1CNC(=O)c1ccc2c(=O)[nH]c3c(-c4ccccc4)nnn3c2c1 ZINC000009939162 569298559 /nfs/dbraw/zinc/29/85/59/569298559.db2.gz SSCSCQREUDHSRB-UHFFFAOYSA-N 0 0 425.448 3.589 10 0 IHAERN COc1cccc(N2CCN(Cc3nc(C(=O)N(C)Cc4ccccc4)cs3)CC2)c1 ZINC000034685463 569586778 /nfs/dbraw/zinc/58/67/78/569586778.db2.gz BXHRBLGKWQYGLW-UHFFFAOYSA-N 0 0 436.581 3.746 10 0 IHAERN O=C(COc1ccccc1)N1CCc2nc(N3CCCC3)nc(Oc3ccccc3F)c2C1 ZINC000034759364 569586802 /nfs/dbraw/zinc/58/68/02/569586802.db2.gz BNWZVDKNQCYFMI-UHFFFAOYSA-N 0 0 448.498 3.972 10 0 IHAERN CC(=O)N1c2cc(S(=O)(=O)N(C)Cc3ccccc3)c(Br)cc2C[C@@H]1C ZINC000040450577 569586895 /nfs/dbraw/zinc/58/68/95/569586895.db2.gz XADHFQWRQYIUKR-ZDUSSCGKSA-N 0 0 437.359 3.567 10 0 IHAERN CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@@]3(O)C2=C[C@@H]1O ZINC000077257600 291364868 /nfs/dbraw/zinc/36/48/68/291364868.db2.gz KIGDQFBCIVWTLT-GCIZOSCDSA-N 0 0 437.580 3.749 10 0 biogenic IHAERN CC[C@@H](C)NC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1 ZINC000003670582 132267682 /nfs/dbraw/zinc/26/76/82/132267682.db2.gz QJFGSSPBFHZJSS-ODXCJYRJSA-N 0 0 448.317 3.570 10 0 IHAERN CC(C)(C)OC(=O)N1CCN(Cc2nnn(-c3cccc(F)c3)c2-c2ccncc2)CC1 ZINC000057345142 518811554 /nfs/dbraw/zinc/81/15/54/518811554.db2.gz MSSQGQQTKXHYAH-UHFFFAOYSA-N 0 0 438.507 3.521 10 0 IHAERN CC(C)OC(=O)CCC/C=C/C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C\[C@H](O)CCc1ccccc1 ZINC000083429783 519742955 /nfs/dbraw/zinc/74/29/55/519742955.db2.gz JGZRPRSJSQLFBO-ZIWYKBTPSA-N 0 0 430.585 3.962 10 0 IHAERN COC[C@@H]1Cc2cc(OC)c3c(c2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1COC)OCO3 ZINC000014514476 522514224 /nfs/dbraw/zinc/51/42/24/522514224.db2.gz LBJCUHLNHSKZBW-FVJLSDCUSA-N 0 0 430.497 3.654 10 0 IHAERN CCc1cc(C(=O)NC[C@@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)no1 ZINC000020905752 523766993 /nfs/dbraw/zinc/76/69/93/523766993.db2.gz HPRREZSJDXZRII-AWEZNQCLSA-N 0 0 430.917 3.803 10 0 IHAERN CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cn2cccn2)CC1 ZINC000015071489 523955681 /nfs/dbraw/zinc/95/56/81/523955681.db2.gz JXZQOCDVEWQFFG-QFIPXVFZSA-N 0 0 436.581 3.567 10 0 IHAERN C[C@]1(C(=O)NCc2ccccc2)Cn2c3ccccc3nc2C(=O)N1CCc1cccs1 ZINC000021862421 525212873 /nfs/dbraw/zinc/21/28/73/525212873.db2.gz QYPIXRDSQNYBJC-RUZDIDTESA-N 0 0 444.560 3.871 10 0 IHAERN COc1ccc([C@H]2C[C@@H](C(=O)NCc3cccc(F)c3)CN(C(=O)C3CC3)C2)cc1OC ZINC000034710021 525422081 /nfs/dbraw/zinc/42/20/81/525422081.db2.gz XSANBLBMJJFECH-VQTJNVASSA-N 0 0 440.515 3.501 10 0 IHAERN COc1ccc([C@H]2C[C@H](C(=O)NCc3cccc(F)c3)CN(C(=O)C3CC3)C2)cc1OC ZINC000034710019 525426902 /nfs/dbraw/zinc/42/69/02/525426902.db2.gz XSANBLBMJJFECH-PMACEKPBSA-N 0 0 440.515 3.501 10 0 IHAERN COc1cccc(OC)c1C(=O)N1CCC(n2c3ncccc3nc2[C@H]2CCCO2)CC1 ZINC000012726928 526214744 /nfs/dbraw/zinc/21/47/44/526214744.db2.gz ZKBFOOMTUDZQRO-HXUWFJFHSA-N 0 0 436.512 3.777 10 0 IHAERN CSc1nccc(-c2cc3c(c(Cl)c2)O[C@H](CNC(=O)Cc2csc(C)n2)C3)n1 ZINC000012028435 526222057 /nfs/dbraw/zinc/22/20/57/526222057.db2.gz PKWXYKSEFPRWKH-HNNXBMFYSA-N 0 0 446.985 3.946 10 0 IHAERN O=C(c1c(F)cccc1Cl)N1CCC[C@H]1COc1ccc(C(=O)N2CCOCC2)cc1 ZINC000033310586 526578463 /nfs/dbraw/zinc/57/84/63/526578463.db2.gz KSTAZVWTMBPRGG-KRWDZBQOSA-N 0 0 446.906 3.635 10 0 IHAERN O=C1c2ccccc2N[C@H](c2cnn(-c3ccccc3)n2)N1Cc1ccc2c(c1)OCO2 ZINC000012549147 527134327 /nfs/dbraw/zinc/13/43/27/527134327.db2.gz PTYBBKOHUOAPFB-QHCPKHFHSA-N 0 0 425.448 3.763 10 0 IHAERN COc1cc2c(cc1OC)[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733699 556008901 /nfs/dbraw/zinc/00/89/01/556008901.db2.gz AJQUPUDDSQWYMM-ZBWOKKAISA-N 0 0 437.540 3.514 10 0 IHAERN C[C@@H]1CCCN(C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc43)CC2)C1 ZINC000005055454 556030230 /nfs/dbraw/zinc/03/02/30/556030230.db2.gz VEEQEBIENCGUMO-PGYGNJIDSA-N 0 0 429.586 3.578 10 0 IHAERN O=C(/C=C/c1ccc(F)c(F)c1)N1CCC2(C[C@@H]2C(=O)NCCCc2ccncc2)CC1 ZINC000011909658 556374679 /nfs/dbraw/zinc/37/46/79/556374679.db2.gz ZVRBMQULSQGKEX-PEAOBZDDSA-N 0 0 439.506 3.751 10 0 IHAERN COc1ccc([C@@H]2CC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3ccccc3S2)cc1 ZINC000013593040 556531020 /nfs/dbraw/zinc/53/10/20/556531020.db2.gz PFQXOMOYWYNFRN-RXVVDRJESA-N 0 0 426.538 3.561 10 0 IHAERN O[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@@H]1OCc1ccccc1 ZINC000038600148 556615011 /nfs/dbraw/zinc/61/50/11/556615011.db2.gz FCENHFYMICMPTH-OPFIPLIOSA-N 0 0 448.515 3.989 10 0 in-vitro IHAERN O=C(Cn1cccn1)N1CCC(C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)CC1 ZINC000020202350 556997850 /nfs/dbraw/zinc/99/78/50/556997850.db2.gz KJOJNEPQJOCTTE-UHFFFAOYSA-N 0 0 427.508 3.909 10 0 IHAERN COc1cc2c(cc1OC)[C@H]1[C@@H](C(=O)N3CCCCCC3)c3ccccc3C(=O)N1CC2 ZINC000002468398 557228186 /nfs/dbraw/zinc/22/81/86/557228186.db2.gz XMNKLNJAXMIFOO-ZEQRLZLVSA-N 0 0 434.536 3.943 10 0 IHAERN CC[C@@H](C)c1nc(C)c(Cc2cc(C)ccc2C)c(N2CCN(S(C)(=O)=O)CC2)n1 ZINC000096316970 557779176 /nfs/dbraw/zinc/77/91/76/557779176.db2.gz ZRURZMDPSSNSSY-QGZVFWFLSA-N 0 0 430.618 3.588 10 0 IHAERN CSCC[C@@H](NC(=O)CCNC(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1 ZINC000013930160 563014001 /nfs/dbraw/zinc/01/40/01/563014001.db2.gz WRXQWTUTPGYSHI-GOSISDBHSA-N 0 0 430.961 3.947 10 0 IHAERN C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004758853 568791384 /nfs/dbraw/zinc/79/13/84/568791384.db2.gz FFOBHCSIQDZVLH-WBMJQRKESA-N 0 0 441.391 3.605 10 0 IHAERN C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004758857 568791405 /nfs/dbraw/zinc/79/14/05/568791405.db2.gz FFOBHCSIQDZVLH-MLGOLLRUSA-N 0 0 441.391 3.605 10 0 IHAERN CN(C)C(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1cccc(Br)c1)n2C ZINC000065008397 569087465 /nfs/dbraw/zinc/08/74/65/569087465.db2.gz ZLSYMYLZUMRQDB-UHFFFAOYSA-N 0 0 444.333 3.702 10 0 IHAERN COc1ccc(CC(=O)N2CCC(c3ccn4ncc(C(=O)N5CCCC5)c4c3)CC2)cc1 ZINC000065315610 569134221 /nfs/dbraw/zinc/13/42/21/569134221.db2.gz WNJKULYPHUBZPJ-UHFFFAOYSA-N 0 0 446.551 3.528 10 0 IHAERN COc1ccc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)cc1 ZINC000009610825 569181362 /nfs/dbraw/zinc/18/13/62/569181362.db2.gz HLNRXFNGEKJFSR-LJQANCHMSA-N 0 0 447.582 3.945 10 0 IHAERN CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)NCCOC ZINC000037601874 569202511 /nfs/dbraw/zinc/20/25/11/569202511.db2.gz SADGAXFJCXPASX-RPWUZVMVSA-N 0 0 438.568 3.737 10 0 IHAERN CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)NCCOC ZINC000037601876 569202555 /nfs/dbraw/zinc/20/25/55/569202555.db2.gz SADGAXFJCXPASX-DNQXCXABSA-N 0 0 438.568 3.737 10 0 IHAERN COC(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1nc(-c2ccc(Br)cc2)c[nH]1)C(C)C ZINC000113304317 569297885 /nfs/dbraw/zinc/29/78/85/569297885.db2.gz TZHRRTXGQGGNBM-IAGOWNOFSA-N 0 0 449.349 3.883 10 0 IHAERN Cc1cccc(N2CCN(C(=O)c3cccc(-n4nnc5cccnc54)c3C)C[C@H]2C)c1 ZINC000035482594 569587682 /nfs/dbraw/zinc/58/76/82/569587682.db2.gz VYVSYJMPFYGRNR-GOSISDBHSA-N 0 0 426.524 3.783 10 0 IHAERN CC(C)NC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O ZINC000077261613 291365348 /nfs/dbraw/zinc/36/53/48/291365348.db2.gz QBAWJDHOOQDVJQ-VKJOOLBJSA-N 0 0 432.580 3.908 10 0 biogenic IHAERN COC(=O)Nc1ccc2[nH]c(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)cc2c1 ZINC000013827414 132225356 /nfs/dbraw/zinc/22/53/56/132225356.db2.gz RJAJNEQIFMJEIK-UHFFFAOYSA-N 0 0 436.516 3.524 10 0 IHAERN CC[C@H](C)NC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1 ZINC000003670583 132267666 /nfs/dbraw/zinc/26/76/66/132267666.db2.gz QJFGSSPBFHZJSS-YUNKPMOVSA-N 0 0 448.317 3.570 10 0 IHAERN CCCNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(CC)cc1 ZINC000009836183 132329811 /nfs/dbraw/zinc/32/98/11/132329811.db2.gz VICDAJVBGRAZPE-FQEVSTJZSA-N 0 0 432.318 3.735 10 0 IHAERN CC(=O)O[C@H]1[C@@H](OCc2ccccc2)[C@H](Sc2ccccc2)O[C@@H](C)[C@@H]1OC(C)=O ZINC000035652976 519758054 /nfs/dbraw/zinc/75/80/54/519758054.db2.gz OESKCJVZEVEFLO-JAGQFSKZSA-N 0 0 430.522 3.972 10 0 in-vitro IHAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000020609336 520482614 /nfs/dbraw/zinc/48/26/14/520482614.db2.gz HQQROBVFRQLKCY-QFVBLGFASA-N 0 0 446.572 3.922 10 0 IHAERN CCN(CC)c1cc(C(C)(C)C)nc(SCc2ccc(C(=O)N3CCN(C)CC3)o2)n1 ZINC000036029961 520875516 /nfs/dbraw/zinc/87/55/16/520875516.db2.gz CRCMWWHQDZKUJR-UHFFFAOYSA-N 0 0 445.633 3.893 10 0 IHAERN COc1ccc(-c2cc(OCC(=O)[O-])nc(NC3CC[NH+](Cc4ccccc4)CC3)n2)cc1 ZINC000073709138 523113431 /nfs/dbraw/zinc/11/34/31/523113431.db2.gz MYCOWEUQPIXLDR-UHFFFAOYSA-N 0 0 448.523 3.692 10 0 IHAERN Cc1cccc(NC(=O)CSc2nnc3n2c2ccc(F)cc2c(=O)n3CC(C)C)c1 ZINC000033255111 524605264 /nfs/dbraw/zinc/60/52/64/524605264.db2.gz PYRJOIYMVNEHMP-UHFFFAOYSA-N 0 0 439.516 3.879 10 0 IHAERN Cc1ccccc1CSc1nnc2n1c1ccccc1c(=O)n2CCC(=O)NC(C)C ZINC000033291986 525186783 /nfs/dbraw/zinc/18/67/83/525186783.db2.gz NEKYTQGOPUBNCR-UHFFFAOYSA-N 0 0 435.553 3.560 10 0 IHAERN Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 ZINC000012125259 526101993 /nfs/dbraw/zinc/10/19/93/526101993.db2.gz QOSFIYYHBIALKD-ZWKOTPCHSA-N 0 0 441.553 3.805 10 0 IHAERN O=C([O-])[C@H]1CCC[N@H+](Cc2nnn(-c3cccc(C(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345336 526322818 /nfs/dbraw/zinc/32/28/18/526322818.db2.gz NBGJTWVVPSYQSR-HNNXBMFYSA-N 0 0 431.418 3.645 10 0 IHAERN S=C(NNC(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1ccc(Br)c(Cl)c1 ZINC000012339721 526385884 /nfs/dbraw/zinc/38/58/84/526385884.db2.gz GAQHIVHFFHJUMD-VYUIOLGVSA-N 0 0 431.812 3.733 10 0 IHAERN O=C(/C=C\c1ccc(F)cc1)NC(=S)Nc1ccc(I)cc1 ZINC000033343375 527654712 /nfs/dbraw/zinc/65/47/12/527654712.db2.gz QHSVCHXOAWXNTL-KMKOMSMNSA-N 0 0 426.254 3.957 10 0 IHAERN CCn1c(Cc2ccc(OC)cc2)nnc1SC1=CC(=O)N(c2ccc(F)cc2)C1=O ZINC000002728854 555803373 /nfs/dbraw/zinc/80/33/73/555803373.db2.gz LOABFSCOFGOVPQ-UHFFFAOYSA-N 0 0 438.484 3.586 10 0 IHAERN O=C(Nc1cccc(Cl)c1F)[C@H]1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CC2)C1 ZINC000065195541 556416028 /nfs/dbraw/zinc/41/60/28/556416028.db2.gz UIZMYSJAEZNZJF-HNNXBMFYSA-N 0 0 441.890 3.770 10 0 IHAERN COc1ccc([C@H]2CC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3ccccc3S2)cc1 ZINC000013593042 556531007 /nfs/dbraw/zinc/53/10/07/556531007.db2.gz PFQXOMOYWYNFRN-GHTZIAJQSA-N 0 0 426.538 3.561 10 0 IHAERN COc1ccc(NC(=O)c2nc3c(=O)n(Cc4ccccc4)c4cc(C)ccc4n3n2)cc1 ZINC000033274360 557053547 /nfs/dbraw/zinc/05/35/47/557053547.db2.gz WOZZAYJEAHJAJZ-UHFFFAOYSA-N 0 0 439.475 3.662 10 0 IHAERN COc1ccc(CN2C[C@H](OCc3ccccc3F)CN([C@@H]3CCSC3)CC2=O)cc1 ZINC000014748525 557227766 /nfs/dbraw/zinc/22/77/66/557227766.db2.gz REZOQRSLJZOJNE-IFMALSPDSA-N 0 0 444.572 3.569 10 0 IHAERN CC(=O)C1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@]1(NC(=O)c1ccccc1)C(F)(F)F ZINC000103583542 557316654 /nfs/dbraw/zinc/31/66/54/557316654.db2.gz AISWPAVQQKXZEK-LSSBLYJVSA-N 0 0 438.789 3.776 10 0 IHAERN COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC ZINC000001542216 562922661 /nfs/dbraw/zinc/92/26/61/562922661.db2.gz ILQHFOKYOSAZBJ-UHFFFAOYSA-N 0 0 441.532 3.591 10 0 IHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC3=CCCCC3)c21 ZINC000004758046 568791584 /nfs/dbraw/zinc/79/15/84/568791584.db2.gz FPPJQFXZZQHOQW-UHFFFAOYSA-N 0 0 441.391 3.917 10 0 IHAERN O=C(NCCCc1ccccc1)[C@H]1CCCN(c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000065312370 569133710 /nfs/dbraw/zinc/13/37/10/569133710.db2.gz XGHVJMWWOGPRFT-KRWDZBQOSA-N 0 0 431.462 3.714 10 0 IHAERN CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)NCCOC ZINC000037601875 569202548 /nfs/dbraw/zinc/20/25/48/569202548.db2.gz SADGAXFJCXPASX-BJKOFHAPSA-N 0 0 438.568 3.737 10 0 IHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1Cc1ccc(C)cc1C ZINC000055036366 569275055 /nfs/dbraw/zinc/27/50/55/569275055.db2.gz FWFAEBBDPSAJQK-UXHICEINSA-N 0 0 434.458 3.868 10 0 IHAERN C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O ZINC000009056673 132301379 /nfs/dbraw/zinc/30/13/79/132301379.db2.gz HFRUQWMZPUPGFZ-HFZDXXHNSA-N 0 0 441.487 3.621 10 0 IHAERN Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@@H]5CC=CC[C@@H]5C4=O)c3)C[C@@H]2C)c1 ZINC000009490082 132319195 /nfs/dbraw/zinc/31/91/95/132319195.db2.gz PQBOBTXWUKLPBE-WDJPJFJCSA-N 0 0 443.547 3.802 10 0 IHAERN COC[C@H]1CCCCN1C(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 ZINC000011874513 132340699 /nfs/dbraw/zinc/34/06/99/132340699.db2.gz FTHAWHWMSILBKT-OAQYLSRUSA-N 0 0 434.584 3.876 10 0 IHAERN COC(=O)c1cc(CNC(=O)c2ccccc2F)cc(NC(=O)c2ccccc2OC)c1 ZINC000011973913 521855384 /nfs/dbraw/zinc/85/53/84/521855384.db2.gz AETRQHJPTCHHOI-UHFFFAOYSA-N 0 0 436.439 3.803 10 0 IHAERN COc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)cc4)C3)s2)cc1OC ZINC000020367574 523765895 /nfs/dbraw/zinc/76/58/95/523765895.db2.gz VDGOLVSWKQEGEH-OAHLLOKOSA-N 0 0 438.509 3.637 10 0 IHAERN CCc1cccc(C)c1NC(=O)CN1CCCN(Cc2cc(C)ccc2C)S1(=O)=O ZINC000021531357 524062832 /nfs/dbraw/zinc/06/28/32/524062832.db2.gz BWDWHDBRMBEYNB-UHFFFAOYSA-N 0 0 429.586 3.565 10 0 IHAERN C[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000012659802 524358834 /nfs/dbraw/zinc/35/88/34/524358834.db2.gz KOXHUKCGEPFOTL-CALCHBBNSA-N 0 0 447.564 3.915 10 0 IHAERN C[C@@H]1CN(c2ccccc2)CCN1C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1 ZINC000020454200 525068355 /nfs/dbraw/zinc/06/83/55/525068355.db2.gz TXIRYKABDFMRBN-GOSISDBHSA-N 0 0 429.524 3.812 10 0 IHAERN COc1cccc(N2CCN(C(=O)[C@H]3Cc4ccccc4N3C(=O)c3ccccc3)CC2)c1 ZINC000021154908 526150225 /nfs/dbraw/zinc/15/02/25/526150225.db2.gz QKVUBVOKXLLRPZ-RUZDIDTESA-N 0 0 441.531 3.616 10 0 IHAERN O=C([O-])[C@@H]1CCC[N@H+](Cc2nnn(-c3cccc(OC(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345404 526273173 /nfs/dbraw/zinc/27/31/73/526273173.db2.gz JNOHLLOGQBDVDK-OAHLLOKOSA-N 0 0 447.417 3.525 10 0 IHAERN O=C(Nc1ccncc1)[C@@H]1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000020416102 527455434 /nfs/dbraw/zinc/45/54/34/527455434.db2.gz HWQICTSBNRQBPB-LJQANCHMSA-N 0 0 440.507 3.549 10 0 IHAERN COc1cc2nc(CN3CCC[C@@H](COc4ccc(F)cc4)C3)nc(N)c2cc1OC ZINC000011964276 556677449 /nfs/dbraw/zinc/67/74/49/556677449.db2.gz MKSZJSAINMODFN-OAHLLOKOSA-N 0 0 426.492 3.659 10 0 IHAERN COc1ccc(-c2nc3s/c(=C\c4cccc(Cl)c4Cl)c(=O)n3n2)cc1OC ZINC000048513309 556699884 /nfs/dbraw/zinc/69/98/84/556699884.db2.gz HWSLWBIFNBDBQO-DHDCSXOGSA-N 0 0 434.304 3.690 10 0 IHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc(C)cc2)C[C@H]1C ZINC000002459357 557225870 /nfs/dbraw/zinc/22/58/70/557225870.db2.gz UXONRWXJHLRVMY-CYBMUJFWSA-N 0 0 437.359 3.534 10 0 IHAERN CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccno3)c2)n(-c2ccc(OC)cc2)n1 ZINC000023461207 557360921 /nfs/dbraw/zinc/36/09/21/557360921.db2.gz LMUJYOOXSIPMHX-UHFFFAOYSA-N 0 0 432.436 3.965 10 0 IHAERN O=C(NCc1cc(F)cc(F)c1)c1nnn2c1CO[C@@H](c1ccc(Br)cc1)C2 ZINC000097111686 557452486 /nfs/dbraw/zinc/45/24/86/557452486.db2.gz ZNPMCRKOPCTJTK-QGZVFWFLSA-N 0 0 449.255 3.520 10 0 IHAERN COC(=O)c1coc(COc2cccc(-c3noc(-c4ccc(OC)cc4OC)n3)c2)n1 ZINC000034680483 557848432 /nfs/dbraw/zinc/84/84/32/557848432.db2.gz OIODFGBOSCKJFZ-UHFFFAOYSA-N 0 0 437.408 3.774 10 0 IHAERN O=C(NCc1ccccn1)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000008671426 562960854 /nfs/dbraw/zinc/96/08/54/562960854.db2.gz DRXDOAMBCCEMKS-UHFFFAOYSA-N 0 0 440.551 3.586 10 0 IHAERN O=C(Nc1ccc(-c2nccs2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000017589614 563021967 /nfs/dbraw/zinc/02/19/67/563021967.db2.gz HUHMGXJGAGDBSC-UHFFFAOYSA-N 0 0 433.580 3.911 10 0 IHAERN CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000040975170 563115208 /nfs/dbraw/zinc/11/52/08/563115208.db2.gz RTEVSGHQXDGFOD-UHFFFAOYSA-N 0 0 439.375 3.821 10 0 IHAERN COc1ccc([C@@H]2c3cc4c(cc3O[C@@]3(O)CC(C)(C)CC(=O)[C@H]23)OCO4)c(OC)c1 ZINC000247885880 568632339 /nfs/dbraw/zinc/63/23/39/568632339.db2.gz DKRAAFFQUDYKKZ-AKFKNWHVSA-N 0 0 426.465 3.651 10 0 IHAERN CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC12CCN(C(=O)OC(C)(C)C)CC2 ZINC000575444720 568884649 /nfs/dbraw/zinc/88/46/49/568884649.db2.gz CNUWRBHXJWNHMW-IBGZPJMESA-N 0 0 446.544 3.835 10 0 IHAERN CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CC12CCN(C(=O)OC(C)(C)C)CC2 ZINC000575444721 568884660 /nfs/dbraw/zinc/88/46/60/568884660.db2.gz CNUWRBHXJWNHMW-LJQANCHMSA-N 0 0 446.544 3.835 10 0 IHAERN CC1CCN(C(=O)c2cnn3ccc(C4CCN(C(=O)NCc5ccco5)CC4)cc23)CC1 ZINC000064761660 568952952 /nfs/dbraw/zinc/95/29/52/568952952.db2.gz YOFGILHWYTZVJN-UHFFFAOYSA-N 0 0 449.555 3.889 10 0 IHAERN COCCNS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(C)cc3)cc2)s1 ZINC000064999734 569086305 /nfs/dbraw/zinc/08/63/05/569086305.db2.gz PHFLNXFQOCTSSO-UHFFFAOYSA-N 0 0 430.551 3.901 10 0 IHAERN O=C(NCCCc1ccccc1)[C@@H]1CCCN(c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000065312369 569133589 /nfs/dbraw/zinc/13/35/89/569133589.db2.gz XGHVJMWWOGPRFT-QGZVFWFLSA-N 0 0 431.462 3.714 10 0 IHAERN O=C(OCc1ccccc1)C1C(=O)C(=O)N(C2CCCCC2)[C@H]1C(=O)OCc1ccccc1 ZINC000032105594 569257522 /nfs/dbraw/zinc/25/75/22/569257522.db2.gz KNWFJZJECFDHDO-JOCHJYFZSA-N 0 0 449.503 3.829 10 0 IHAERN CCOc1ccccc1CN1C[C@H](NC(=O)c2cccc3ccccc32)C[C@H]1C(=O)OC ZINC000055119726 569289532 /nfs/dbraw/zinc/28/95/32/569289532.db2.gz RFQSRGRYNRPRRJ-OFNKIYASSA-N 0 0 432.520 3.784 10 0 IHAERN COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1nc(-c2ccc(Br)cc2)c[nH]1)C(C)C ZINC000113304316 569297813 /nfs/dbraw/zinc/29/78/13/569297813.db2.gz TZHRRTXGQGGNBM-SJORKVTESA-N 0 0 449.349 3.883 10 0 IHAERN Cc1c2cc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)ccc2oc1C(=O)NCc1ccco1 ZINC000002459809 569403509 /nfs/dbraw/zinc/40/35/09/569403509.db2.gz JGUYSMRLJBHJDK-GASCZTMLSA-N 0 0 430.526 3.931 10 0 IHAERN O=C(CSc1nc2n[nH]cc2c(=O)n1-c1cccc2ccccc21)NCc1cccs1 ZINC000003019131 569435600 /nfs/dbraw/zinc/43/56/00/569435600.db2.gz BMYQHBXSKKDJFK-UHFFFAOYSA-N 0 0 447.545 3.732 10 0 IHAERN CCCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)c3ccc(Cl)cc3)no2)cc1 ZINC000033273474 569584593 /nfs/dbraw/zinc/58/45/93/569584593.db2.gz KPIVLRBGZKJACN-UHFFFAOYSA-N 0 0 426.904 3.845 10 0 IHAERN COc1cccc(N2CCN(Cc3nc(-c4ccc(OC)cc4OC)oc3C)CC2=O)c1 ZINC000055383951 569587238 /nfs/dbraw/zinc/58/72/38/569587238.db2.gz HOFTWCOJSBFNIP-UHFFFAOYSA-N 0 0 437.496 3.525 10 0 IHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c32)CN1Cc1cc(F)ccc1F ZINC000055100350 193936357 /nfs/dbraw/zinc/93/63/57/193936357.db2.gz ZYHBBZNSBKVMSF-UTKZUKDTSA-N 0 0 441.478 3.609 10 0 IHAERN C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O ZINC000013117268 132345090 /nfs/dbraw/zinc/34/50/90/132345090.db2.gz HFRUQWMZPUPGFZ-LVXARBLLSA-N 0 0 441.487 3.621 10 0 IHAERN CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C\[C@H](O)CCc1ccccc1 ZINC000083429780 519742940 /nfs/dbraw/zinc/74/29/40/519742940.db2.gz JGZRPRSJSQLFBO-WMSQRVSESA-N 0 0 430.585 3.962 10 0 IHAERN CC1CCN(C(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C2CC2)CC1 ZINC000012452617 520990845 /nfs/dbraw/zinc/99/08/45/520990845.db2.gz NSSXXTMAAIPCSF-UHFFFAOYSA-N 0 0 431.496 3.808 10 0 IHAERN CCC(=O)N1CCc2ccc(O[C@@H](CC)C(=O)NCCOC)cc2[C@H]1c1cccc(C)c1 ZINC000034717037 521159527 /nfs/dbraw/zinc/15/95/27/521159527.db2.gz PPJMOURPJCAXTG-UKILVPOCSA-N 0 0 438.568 3.799 10 0 IHAERN CCOc1ccccc1NC(=O)N(C)Cc1nc2cc(C(=O)N3CCCC3)ccc2n1C ZINC000035512667 521536007 /nfs/dbraw/zinc/53/60/07/521536007.db2.gz RSSRZRQIDCEXSS-UHFFFAOYSA-N 0 0 435.528 3.872 10 0 IHAERN CCNC(=O)N(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1CC(C)C)C(C)C ZINC000036040498 521739526 /nfs/dbraw/zinc/73/95/26/521739526.db2.gz JNQSSMTXEFYCJI-UHFFFAOYSA-N 0 0 434.606 3.761 10 0 IHAERN COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](CNC(=O)c2cc(C)on2)C3)cc1 ZINC000012281101 521925236 /nfs/dbraw/zinc/92/52/36/521925236.db2.gz BYUKDBPCGFLKRS-QGZVFWFLSA-N 0 0 426.856 3.824 10 0 IHAERN CN(CC(=O)NC[C@H]1CCCO1)C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1 ZINC000036010628 522481534 /nfs/dbraw/zinc/48/15/34/522481534.db2.gz GMVJZMJDZPOALB-LLVKDONJSA-N 0 0 443.356 3.561 10 0 IHAERN CCn1c(C)cc(O)c(C(c2cccc(Cl)c2)c2c(O)cc(C)n(CC)c2=O)c1=O ZINC000016162719 523139187 /nfs/dbraw/zinc/13/91/87/523139187.db2.gz CXOZBRJTYUVPLE-UHFFFAOYSA-N 0 0 428.916 3.911 10 0 IHAERN CC[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2OC)CC(=O)N(C2CCCC2)C1=O ZINC000014882322 523154041 /nfs/dbraw/zinc/15/40/41/523154041.db2.gz JLVCJPXVIHMTAA-CJAUYULYSA-N 0 0 426.557 3.816 10 0 IHAERN CN(Cc1ccccc1Br)Cn1nc2n(c1=S)c1ccccc1c(=O)n2C ZINC000012563809 523357414 /nfs/dbraw/zinc/35/74/14/523357414.db2.gz GLRONJKCHKWMQD-UHFFFAOYSA-N 0 0 444.358 3.569 10 0 IHAERN COc1ccc(C(=O)NC[C@H]2Cc3cc(-c4nc(C)cnc4C)cc(F)c3O2)cc1OC ZINC000011839374 523710455 /nfs/dbraw/zinc/71/04/55/523710455.db2.gz QPMYAHBPORSDGD-GOSISDBHSA-N 0 0 437.471 3.650 10 0 IHAERN COc1ccccc1/C=C\C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 ZINC000035403212 524324951 /nfs/dbraw/zinc/32/49/51/524324951.db2.gz HEASFOTXCKHELO-WJDWOHSUSA-N 0 0 436.533 3.868 10 0 IHAERN COc1ccc(OC)c(CNC(=O)CSc2cc(=O)n(C)c3ccc(Cl)cc23)c1 ZINC000020280306 524830470 /nfs/dbraw/zinc/83/04/70/524830470.db2.gz COUSIDQFCDVRSD-UHFFFAOYSA-N 0 0 432.929 3.618 10 0 IHAERN C[C@H]1[C@@H](c2ccccc2)OCCN1C(=O)CCC(=O)N1CCO[C@@H](c2ccccc2)[C@@H]1C ZINC000012367949 525094534 /nfs/dbraw/zinc/09/45/34/525094534.db2.gz TVNQPXYDUXKBNI-WJQBNGMASA-N 0 0 436.552 3.744 10 0 IHAERN CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2ccccc2F)C3)cc1 ZINC000012280086 525241779 /nfs/dbraw/zinc/24/17/79/525241779.db2.gz JGQWHBPAJGRBFK-KRWDZBQOSA-N 0 0 425.481 3.630 10 0 IHAERN COc1ccc2nc(N3CCC[C@@H]3C(=O)N[C@@H](c3ccco3)C(F)(F)F)nc(C)c2c1 ZINC000012283424 525672833 /nfs/dbraw/zinc/67/28/33/525672833.db2.gz XXXNWRBKJDRZKR-AEFFLSMTSA-N 0 0 434.418 3.928 10 0 IHAERN C[C@@]1(C(=O)NC2CCCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1C[C@H]1CCCO1 ZINC000021864321 525794590 /nfs/dbraw/zinc/79/45/90/525794590.db2.gz VSEJRAHZOMYMJW-CLOONOSVSA-N 0 0 439.556 3.981 10 0 IHAERN O=C(CC[C@@H]1CCCN(C(=O)c2cc3ccccc3o2)C1)N1CCN(c2ccccn2)CC1 ZINC000012464419 526554008 /nfs/dbraw/zinc/55/40/08/526554008.db2.gz FMYMBZZSXUMVHF-FQEVSTJZSA-N 0 0 446.551 3.809 10 0 IHAERN O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccnc(-c3ccc(F)cc3)n2)CC1 ZINC000035502319 526697302 /nfs/dbraw/zinc/69/73/02/526697302.db2.gz FYTWOXGLQWCTAN-UHFFFAOYSA-N 0 0 434.471 3.544 10 0 IHAERN O=C(CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)on1)NCCc1ccccn1 ZINC000035989577 526699115 /nfs/dbraw/zinc/69/91/15/526699115.db2.gz QSVYJUSADRNHID-UHFFFAOYSA-N 0 0 440.503 3.738 10 0 IHAERN O=S(=O)(Cc1ccccc1)Nc1cccc(-c2nnc(Cc3ccc4c(c3)OCO4)o2)c1 ZINC000021358746 527197004 /nfs/dbraw/zinc/19/70/04/527197004.db2.gz UIHVWIYLLUNGGJ-UHFFFAOYSA-N 0 0 449.488 3.998 10 0 IHAERN O=C(NCC(F)(F)F)c1ccc(CN(C(=O)c2cc(=O)[nH]c3ccccc32)C2CC2)cc1 ZINC000036730294 527554724 /nfs/dbraw/zinc/55/47/24/527554724.db2.gz RNCKXKABNKNPQX-UHFFFAOYSA-N 0 0 443.425 3.625 10 0 IHAERN Cn1nc2c(c1C(=O)NCCN1Cc3ccccc3O[C@@H](c3ccccc3)C1)CCCC2 ZINC000012131900 527558829 /nfs/dbraw/zinc/55/88/29/527558829.db2.gz CKDXYIQQOXSOFH-XMMPIXPASA-N 0 0 430.552 3.665 10 0 IHAERN CCCNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(CC)cc1 ZINC000009836182 535122438 /nfs/dbraw/zinc/12/24/38/535122438.db2.gz VICDAJVBGRAZPE-HXUWFJFHSA-N 0 0 432.318 3.735 10 0 IHAERN O=C(NCc1cccc(F)c1)c1cc2n(n1)CCN(Cc1ccc(C(F)(F)F)cc1)C2=O ZINC000034830676 555912002 /nfs/dbraw/zinc/91/20/02/555912002.db2.gz DZLAZMNKLUMUCH-UHFFFAOYSA-N 0 0 446.404 3.627 10 0 IHAERN CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 ZINC000028617287 556457337 /nfs/dbraw/zinc/45/73/37/556457337.db2.gz FETZWRRBOVUXKQ-GIFXNVAJSA-N 0 0 439.508 3.940 10 0 IHAERN COc1ccc([C@H]2CC(=O)N(CC(=O)NC[C@H]3CCCO3)c3ccccc3S2)cc1 ZINC000013593047 556530939 /nfs/dbraw/zinc/53/09/39/556530939.db2.gz PFQXOMOYWYNFRN-WIYYLYMNSA-N 0 0 426.538 3.561 10 0 IHAERN C[C@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CCC(=O)N1Cc1ccc(Cl)cc1 ZINC000033434012 556564367 /nfs/dbraw/zinc/56/43/67/556564367.db2.gz KJJPOEQTNATWJV-HSZRJFAPSA-N 0 0 427.932 3.696 10 0 IHAERN Cc1ccc(NC(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C[C@H]2CCCO2)cc1C ZINC000033786989 556635214 /nfs/dbraw/zinc/63/52/14/556635214.db2.gz WQMRQCLLCIYIJV-OAQYLSRUSA-N 0 0 432.542 3.855 10 0 IHAERN COc1ccc(C[C@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2COC(C)=O)cc1OC ZINC000096023643 557162966 /nfs/dbraw/zinc/16/29/66/557162966.db2.gz PPIRSWOCXJSZIK-AXHZCLLHSA-N 0 0 430.497 3.831 10 0 biogenic,in-vitro IHAERN COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)N3CCCCCC3)c3ccccc3C(=O)N1CC2 ZINC000002468395 557227981 /nfs/dbraw/zinc/22/79/81/557227981.db2.gz XMNKLNJAXMIFOO-BJKOFHAPSA-N 0 0 434.536 3.943 10 0 IHAERN CCOC(=O)[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H](F)C1=O ZINC000725261902 557339050 /nfs/dbraw/zinc/33/90/50/557339050.db2.gz MYTUTYZTTJZWEG-FPOVZHCZSA-N 0 0 425.456 3.728 10 0 IHAERN COc1cc(C(=O)NCc2ccc(C(=O)NCCc3ccccc3)cc2)cc(OC)c1OC ZINC000003022854 557841684 /nfs/dbraw/zinc/84/16/84/557841684.db2.gz RFLMCCOPLWEJKC-UHFFFAOYSA-N 0 0 448.519 3.615 10 0 IHAERN O=C(NCc1ccccc1)[C@@H](c1ccco1)N(C(=O)c1cnccn1)c1ccc(F)cc1 ZINC000000931215 562919659 /nfs/dbraw/zinc/91/96/59/562919659.db2.gz GGCIPGSQDUYPIH-JOCHJYFZSA-N 0 0 430.439 3.913 10 0 IHAERN CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4cccc(OC)c4)c(C)c23)c1 ZINC000003819154 562938718 /nfs/dbraw/zinc/93/87/18/562938718.db2.gz TXPVTGLOMUSWOU-UHFFFAOYSA-N 0 0 429.480 3.689 10 0 IHAERN CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1 ZINC000003959164 562940027 /nfs/dbraw/zinc/94/00/27/562940027.db2.gz PCYBYLMEZKHMPO-UHFFFAOYSA-N 0 0 429.671 3.786 10 0 IHAERN O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000017298069 563021890 /nfs/dbraw/zinc/02/18/90/563021890.db2.gz XXDMCRHQQXNERV-UHFFFAOYSA-N 0 0 445.343 3.850 10 0 IHAERN O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 ZINC000064600155 563156586 /nfs/dbraw/zinc/15/65/86/563156586.db2.gz FRAPYWMVZGKZKE-UHFFFAOYSA-N 0 0 449.860 3.847 10 0 IHAERN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1C1CCOCC1 ZINC000068196624 563161138 /nfs/dbraw/zinc/16/11/38/563161138.db2.gz ICGMZCVSHDKQTE-LJQANCHMSA-N 0 0 434.414 3.578 10 0 in-vitro IHAERN CCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccccc2C)C[C@H]1C ZINC000248112671 568846590 /nfs/dbraw/zinc/84/65/90/568846590.db2.gz SVRCEDUZIGLANW-KBMIEXCESA-N 0 0 439.625 3.863 10 0 IHAERN CCN(CC)C(=O)Cc1csc2nc(C)c(-c3cc(C)n(-c4cccc(C)c4)n3)c(=O)n12 ZINC000035911862 568931376 /nfs/dbraw/zinc/93/13/76/568931376.db2.gz JHLVZDLZWXMBHD-UHFFFAOYSA-N 0 0 449.580 3.945 10 0 IHAERN Cc1ccc(C(=O)N2CCN([C@@H](C(=O)NCc3cccc(C)c3)C3CCCC3)CC2)cc1 ZINC000036255261 568985070 /nfs/dbraw/zinc/98/50/70/568985070.db2.gz CPKIFZYYSZDAGJ-RUZDIDTESA-N 0 0 433.596 3.936 10 0 IHAERN O=C(c1ccccc1-c1ocnc1C(=O)N1CCN(Cc2ccccc2)CC1)N1CCCC1 ZINC000065079820 569101094 /nfs/dbraw/zinc/10/10/94/569101094.db2.gz YKMWBDGBVJVIRV-UHFFFAOYSA-N 0 0 444.535 3.536 10 0 IHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NC1CCCCC1 ZINC000009831298 569298055 /nfs/dbraw/zinc/29/80/55/569298055.db2.gz POSWJURPLQKWSH-UHFFFAOYSA-N 0 0 447.514 3.613 10 0 IHAERN Cc1ccc(Cn2c3nnc(CCC(=O)Nc4ccccc4)n3c3ccccc3c2=O)cc1 ZINC000009831388 569298184 /nfs/dbraw/zinc/29/81/84/569298184.db2.gz AQGYWYMCZQMGHY-UHFFFAOYSA-N 0 0 437.503 3.972 10 0 IHAERN CCOC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@H]1C1(C(=O)OC)CCCCC1 ZINC000002484864 569405069 /nfs/dbraw/zinc/40/50/69/569405069.db2.gz WYWZTCBLYKEYKC-JKSUJKDBSA-N 0 0 439.302 3.755 10 0 IHAERN Cc1nc2nc(SCc3cc(=O)n4ccccc4n3)nn2c(C)c1Cc1ccccc1 ZINC000003040315 569438359 /nfs/dbraw/zinc/43/83/59/569438359.db2.gz SJGXRTZNEJBRCD-UHFFFAOYSA-N 0 0 428.521 3.632 10 0 IHAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000020609335 520482765 /nfs/dbraw/zinc/48/27/65/520482765.db2.gz HQQROBVFRQLKCY-JDCXBEBJSA-N 0 0 446.572 3.922 10 0 IHAERN CCC[C@@]1(C2CCN(C(=O)CCC3CCCCC3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O ZINC000012100294 520956262 /nfs/dbraw/zinc/95/62/62/520956262.db2.gz SNYFOTAOSPEPHK-BWKNWUBXSA-N 0 0 447.620 3.855 10 0 IHAERN CCOC(=O)c1c(C)c(C(=O)[C@H](C)N(C)S(=O)(=O)c2ccc(C)cc2)c(C)n1CC ZINC000036027551 521387245 /nfs/dbraw/zinc/38/72/45/521387245.db2.gz MMYLNSBODPABRB-KRWDZBQOSA-N 0 0 434.558 3.502 10 0 IHAERN CN(C)c1cc(-c2ccccc2)nc(SCc2cccc(C(=O)N3CCOCC3)c2)n1 ZINC000036038681 522112784 /nfs/dbraw/zinc/11/27/84/522112784.db2.gz GZYWQCSJUBAFOQ-UHFFFAOYSA-N 0 0 434.565 3.974 10 0 IHAERN CCn1nc(C)cc1C(=O)NC[C@@H]1Cc2cc(C)cc(-c3ccccc3C(=O)OC)c2O1 ZINC000012129889 523672631 /nfs/dbraw/zinc/67/26/31/523672631.db2.gz MEOPTGWEQRIITL-SFHVURJKSA-N 0 0 433.508 3.707 10 0 IHAERN COc1ccc(C(=O)NCCN2Cc3ccccc3O[C@H](c3ccsc3)C2)c(OC)n1 ZINC000012131700 523698192 /nfs/dbraw/zinc/69/81/92/523698192.db2.gz JOEZPXNOGFFDNY-FQEVSTJZSA-N 0 0 439.537 3.526 10 0 IHAERN CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cnsn2)CC1 ZINC000012217950 523951778 /nfs/dbraw/zinc/95/17/78/523951778.db2.gz FZZIAEJLSXWAIJ-IBGZPJMESA-N 0 0 440.594 3.835 10 0 IHAERN COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCCc3ccccc3F)c2C)n1 ZINC000014881242 524274287 /nfs/dbraw/zinc/27/42/87/524274287.db2.gz IKURPZMVXXLRRR-UHFFFAOYSA-N 0 0 431.471 3.758 10 0 IHAERN COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@@H]2C(=O)N2CCCC2)c1 ZINC000036059341 524895622 /nfs/dbraw/zinc/89/56/22/524895622.db2.gz GCOJNFXIKDZDLO-SFTDATJTSA-N 0 0 442.943 3.835 10 0 IHAERN Cc1cc(Cl)ccc1OCC(=O)NCCCNC(=O)COc1ccc(Cl)cc1C ZINC000012403383 524905468 /nfs/dbraw/zinc/90/54/68/524905468.db2.gz QFBYNUGEUKHOQJ-UHFFFAOYSA-N 0 0 439.339 3.691 10 0 IHAERN C[C@](O)(CCn1cccn1)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ccccc13)CCO2 ZINC000012038335 525165268 /nfs/dbraw/zinc/16/52/68/525165268.db2.gz HVJKOJCIXVHQLF-SANMLTNESA-N 0 0 444.535 3.626 10 0 IHAERN COc1cccc(CN2CC(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)c1 ZINC000021662980 525933652 /nfs/dbraw/zinc/93/36/52/525933652.db2.gz RRBKHWDZUCOADA-UHFFFAOYSA-N 0 0 440.496 3.572 10 0 IHAERN O=C([O-])[C@@H]1CCC[N@H+](Cc2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)C1 ZINC000057345441 526272412 /nfs/dbraw/zinc/27/24/12/526272412.db2.gz USRQBMHRFMNTDC-OAHLLOKOSA-N 0 0 447.417 3.525 10 0 IHAERN O=C(NCCc1ccccn1)C1CCN(c2nccn3nc(-c4ccc(F)cc4)cc23)CC1 ZINC000033266647 526432658 /nfs/dbraw/zinc/43/26/58/526432658.db2.gz PHDNAAZSJYGQTP-UHFFFAOYSA-N 0 0 444.514 3.506 10 0 IHAERN Cn1nc2c(c1C(=O)NCCN1Cc3ccccc3O[C@H](c3ccccc3)C1)CCCC2 ZINC000012131897 527558614 /nfs/dbraw/zinc/55/86/14/527558614.db2.gz CKDXYIQQOXSOFH-DEOSSOPVSA-N 0 0 430.552 3.665 10 0 IHAERN COC(=O)c1cn(NC(=O)c2cc(Br)ccc2Cl)c(=O)c2ccccc12 ZINC000003630764 555941722 /nfs/dbraw/zinc/94/17/22/555941722.db2.gz KVBUTDNSMVMWKQ-UHFFFAOYSA-N 0 0 435.661 3.588 10 0 IHAERN Cc1ccc(NC(=O)CCC(=O)N2CCCN(c3nc4cccnc4s3)CC2)c(C)c1 ZINC000065030730 556317020 /nfs/dbraw/zinc/31/70/20/556317020.db2.gz DKUKMJVMTSXBMI-UHFFFAOYSA-N 0 0 437.569 3.766 10 0 IHAERN COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)CC(=O)N3Cc2ccccc2)CC1 ZINC000065210751 556419794 /nfs/dbraw/zinc/41/97/94/556419794.db2.gz LWCLLEDGGPHCNP-UHFFFAOYSA-N 0 0 441.531 3.747 10 0 IHAERN Cc1ccc(C)c(C(=O)N2CCC3(C[C@@H]3C(=O)Nc3cccc(N4CCNC4=O)c3)CC2)c1 ZINC000014961192 556463846 /nfs/dbraw/zinc/46/38/46/556463846.db2.gz BYBMHKLWWPITJF-JOCHJYFZSA-N 0 0 446.551 3.714 10 0 IHAERN CN(Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cncs3)C2)cc1 ZINC000014974511 556468086 /nfs/dbraw/zinc/46/80/86/556468086.db2.gz LAOUMSSOMRPTHR-GOSISDBHSA-N 0 0 426.542 3.694 10 0 IHAERN O[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2O[C@@H]1OCc1ccccc1 ZINC000038600155 556615045 /nfs/dbraw/zinc/61/50/45/556615045.db2.gz FCENHFYMICMPTH-IRCHXDIHSA-N 0 0 448.515 3.989 10 0 in-vitro IHAERN COC(=O)c1sc2nc(CN(Cc3c(C)nn(C)c3C)C3CC3)ccc2c1NC(C)=O ZINC000064066873 556822766 /nfs/dbraw/zinc/82/27/66/556822766.db2.gz JPLLWYRQQLVICF-UHFFFAOYSA-N 0 0 441.557 3.556 10 0 IHAERN O=C(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cccnc1 ZINC000019832003 556927101 /nfs/dbraw/zinc/92/71/01/556927101.db2.gz FJDAYDFZWXLKCE-UHFFFAOYSA-N 0 0 428.536 3.734 10 0 IHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c21 ZINC000002459254 557225614 /nfs/dbraw/zinc/22/56/14/557225614.db2.gz GQHRDKTXLOPKRD-CYBMUJFWSA-N 0 0 449.370 3.888 10 0 IHAERN C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C ZINC000008234222 560207811 /nfs/dbraw/zinc/20/78/11/560207811.db2.gz COVOPPXLDJVUSC-JPYPKGSXSA-N 0 0 448.644 3.735 10 0 in-vitro IHAERN CCn1nc(C)cc1C(=O)NC[C@H]1Cc2cc(C)cc(-c3ccccc3C(=O)OC)c2O1 ZINC000012129900 562980911 /nfs/dbraw/zinc/98/09/11/562980911.db2.gz MEOPTGWEQRIITL-GOSISDBHSA-N 0 0 433.508 3.707 10 0 IHAERN CC[NH+]1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379226 568884949 /nfs/dbraw/zinc/88/49/49/568884949.db2.gz AKPUNNVHKXOZKO-JOCHJYFZSA-N 0 0 436.508 3.533 10 0 IHAERN Cc1ccccc1C(=O)N[C@@H](C(=O)N1CCCCC1)C1CCN(C(=O)c2ccccc2)CC1 ZINC000036208548 568973370 /nfs/dbraw/zinc/97/33/70/568973370.db2.gz IFMMHXPENKFXJZ-XMMPIXPASA-N 0 0 447.579 3.658 10 0 IHAERN CC(=O)O[C@H]1[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000017729566 569256949 /nfs/dbraw/zinc/25/69/49/569256949.db2.gz DVAGUIZWNWIEEY-GNADVCDUSA-N 0 0 442.508 3.597 10 0 IHAERN Cc1ccc(CNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCC(C)C)cc1 ZINC000009831578 569298151 /nfs/dbraw/zinc/29/81/51/569298151.db2.gz DSHWRRZKQRBBJW-UHFFFAOYSA-N 0 0 431.540 3.648 10 0 IHAERN O=C(NCc1ccccc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1 ZINC000020116362 569335116 /nfs/dbraw/zinc/33/51/16/569335116.db2.gz ZVNGKTVPXQWHIZ-SFHVURJKSA-N 0 0 434.970 3.608 10 0 IHAERN CCc1nc(C2CC2)nc(N2CCN(S(=O)(=O)CC)CC2)c1Cc1cc(C)ccc1C ZINC000096317339 569393311 /nfs/dbraw/zinc/39/33/11/569393311.db2.gz DBUZDPDOMCLAEX-UHFFFAOYSA-N 0 0 442.629 3.596 10 0 IHAERN Cc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NC2CC2)cc1C ZINC000002457818 132254705 /nfs/dbraw/zinc/25/47/05/132254705.db2.gz GWGBSKSZTXNIHI-FQEVSTJZSA-N 0 0 430.302 3.542 10 0 IHAERN CC[C@@H](C)NC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1 ZINC000003670584 132267692 /nfs/dbraw/zinc/26/76/92/132267692.db2.gz QJFGSSPBFHZJSS-MPBGBICISA-N 0 0 448.317 3.570 10 0 IHAERN C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O ZINC000009056672 132301368 /nfs/dbraw/zinc/30/13/68/132301368.db2.gz HFRUQWMZPUPGFZ-QFQXNSOFSA-N 0 0 441.487 3.621 10 0 IHAERN CC(=O)c1cc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccoc4C)c3)oc2C)[nH]n1 ZINC000012246032 518269978 /nfs/dbraw/zinc/26/99/78/518269978.db2.gz UTXGAUOZSVWINC-UHFFFAOYSA-N 0 0 447.451 3.659 10 0 IHAERN CC[C@@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)N(C)C ZINC000035770292 522097062 /nfs/dbraw/zinc/09/70/62/522097062.db2.gz AIAAWAMBKUPUEG-OAHLLOKOSA-N 0 0 438.521 3.884 10 0 IHAERN COc1ccc(CCN2Cc3cc(NC(=O)Cc4ccc(F)cc4)ccc3OCC2=O)cc1 ZINC000035886075 523952446 /nfs/dbraw/zinc/95/24/46/523952446.db2.gz IMPLKMAIYVQAFM-UHFFFAOYSA-N 0 0 448.494 3.979 10 0 IHAERN COc1ccc(Cc2nnc(NC(=O)/C=C\c3cc(OC)c(OC)c(OC)c3)s2)cc1 ZINC000033309179 524168935 /nfs/dbraw/zinc/16/89/35/524168935.db2.gz IFCMSUBYAGPCQH-YFHOEESVSA-N 0 0 441.509 3.815 10 0 IHAERN Cc1cc(C)c(-c2cc(C(=O)N(CCC(=O)N3CCCC3)C[C@H]3CCCO3)no2)c(C)c1 ZINC000036015815 524210268 /nfs/dbraw/zinc/21/02/68/524210268.db2.gz BQEVJKYLFLIHEH-HXUWFJFHSA-N 0 0 439.556 3.901 10 0 IHAERN COc1ccc(N2C(=O)c3nc4ccccc4n3C[C@@]2(C)C(=O)NCc2ccccc2)cc1 ZINC000021862289 524400849 /nfs/dbraw/zinc/40/08/49/524400849.db2.gz FHLOKJSHXPJXLO-SANMLTNESA-N 0 0 440.503 3.780 10 0 IHAERN Cc1ccc(CNC(=O)CCC2=NS(=O)(=O)c3ccc(C(F)(F)F)cc3N2)cc1 ZINC000020940018 524498072 /nfs/dbraw/zinc/49/80/72/524498072.db2.gz YCQZKKXYISMXRQ-UHFFFAOYSA-N 0 0 425.432 3.623 10 0 IHAERN C[C@]1(C2CCN(C(=O)c3cccc(Cl)c3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000012191672 525239804 /nfs/dbraw/zinc/23/98/04/525239804.db2.gz DZBQXHVMZZNATB-HSZRJFAPSA-N 0 0 443.906 3.842 10 0 IHAERN CC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2ccccc2N2CCCCC2)c1 ZINC000001361394 534883974 /nfs/dbraw/zinc/88/39/74/534883974.db2.gz FLMOSCAEMIGKSU-UHFFFAOYSA-N 0 0 436.541 3.586 10 0 IHAERN COc1cccc(CN2Cc3cc(NC(=O)COc4ccccc4)ccc3OCC2=O)c1 ZINC000035909327 525959396 /nfs/dbraw/zinc/95/93/96/525959396.db2.gz GAYZZDAWBYFKKL-UHFFFAOYSA-N 0 0 432.476 3.634 10 0 IHAERN O=C(c1cc(Cc2ccccc2Cl)no1)N1CCN(Cc2cccc(F)c2)C(=O)C1 ZINC000014990949 526606450 /nfs/dbraw/zinc/60/64/50/526606450.db2.gz YBTWRLGMPCUUGZ-UHFFFAOYSA-N 0 0 427.863 3.543 10 0 IHAERN O=C(CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)on1)NCc1ccccn1 ZINC000035989585 526699877 /nfs/dbraw/zinc/69/98/77/526699877.db2.gz VSWYZBGQUFAKHM-UHFFFAOYSA-N 0 0 426.476 3.695 10 0 IHAERN O=C(c1ccccc1CN1c2ccccc2C(=O)N2CCC[C@H]2C1=O)N1CCCCCC1 ZINC000035459503 526801712 /nfs/dbraw/zinc/80/17/12/526801712.db2.gz LFXLWTNEUPKKGO-QHCPKHFHSA-N 0 0 431.536 3.854 10 0 IHAERN O=C(Nc1cccc(C(=O)N2CCC[C@@H]2C(=O)NCc2ccccc2)c1)c1cccc(F)c1 ZINC000033272257 527327210 /nfs/dbraw/zinc/32/72/10/527327210.db2.gz DCKGCRGUBHMGIA-HSZRJFAPSA-N 0 0 445.494 3.999 10 0 IHAERN CC(C)N1C(=S)SC(C)(C)[C@H]1n1oc(=O)n(-c2ccc(Cl)c(Cl)c2)c1=O ZINC000000677082 555535389 /nfs/dbraw/zinc/53/53/89/555535389.db2.gz VDSBHYQEGFHJST-GFCCVEGCSA-N 0 0 434.370 3.918 10 0 IHAERN Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)N[C@@H](C)c4ccncn4)c3)c2)c1 ZINC000011784448 556352467 /nfs/dbraw/zinc/35/24/67/556352467.db2.gz RADASXCSNZCFGF-SFHVURJKSA-N 0 0 440.507 3.643 10 0 IHAERN COc1cccc(CN2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)c1OC ZINC000011909389 556374692 /nfs/dbraw/zinc/37/46/92/556374692.db2.gz VOYOBFISUFNJSP-PMACEKPBSA-N 0 0 430.545 3.857 10 0 IHAERN CCOc1ccccc1NC(=O)C1CCN(c2ccc(=O)n(-c3cccc(F)c3)n2)CC1 ZINC000064927645 556506574 /nfs/dbraw/zinc/50/65/74/556506574.db2.gz UNLORBKVWBJPLO-UHFFFAOYSA-N 0 0 436.487 3.625 10 0 IHAERN Cc1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)c1nc(C(=O)N3CCCCC3)nn12 ZINC000033274352 556558218 /nfs/dbraw/zinc/55/82/18/556558218.db2.gz GFGGBBUKWRRTGH-UHFFFAOYSA-N 0 0 435.915 3.680 10 0 IHAERN O[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1OCc1ccccc1 ZINC000038600152 556615051 /nfs/dbraw/zinc/61/50/51/556615051.db2.gz FCENHFYMICMPTH-XXVOEFFYSA-N 0 0 448.515 3.989 10 0 in-vitro IHAERN CN(C)c1cccc(C(=O)N2CCC(c3ccn4ncc(C(=O)N5CCCC5)c4c3)CC2)c1 ZINC000065315601 556876664 /nfs/dbraw/zinc/87/66/64/556876664.db2.gz AQVTWEFUXZVEMF-UHFFFAOYSA-N 0 0 445.567 3.656 10 0 IHAERN O=C(NC1CCCCCCC1)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccccc4Cl)C(=O)[C@@H]13)O2 ZINC000020113497 556986958 /nfs/dbraw/zinc/98/69/58/556986958.db2.gz ZTLHNTBOFOJDIP-GECPAALWSA-N 0 0 428.960 3.851 10 0 IHAERN O=c1c2c(Br)c(Cl)ccc2ncn1C[C@@H](O)CNc1ccc(Cl)cc1 ZINC000048532992 557077455 /nfs/dbraw/zinc/07/74/55/557077455.db2.gz KJWJLAHZEPLSEN-LBPRGKRZSA-N 0 0 443.128 3.939 10 0 IHAERN COc1cc2c(cc1OC)[C@H](C(=O)Nc1cc(C)on1)[C@@H](c1ccccc1F)N(C)C2=O ZINC000004760416 557091031 /nfs/dbraw/zinc/09/10/31/557091031.db2.gz KILVQKYJSFYUSR-LEWJYISDSA-N 0 0 439.443 3.689 10 0 IHAERN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC=O)CC[C@@]43C)[C@]13O[C@@H]3C[C@@H]2[C@@]12C=CC(=O)O[C@@H]1O2 ZINC000042851498 563115737 /nfs/dbraw/zinc/11/57/37/563115737.db2.gz CMYYMVGNLZUIOQ-KBJDYUFJSA-N 0 0 428.525 3.526 10 0 IHAERN CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc4ccccc4n3)CC2)c2ccccc21 ZINC000045299578 563129051 /nfs/dbraw/zinc/12/90/51/563129051.db2.gz RCIKNTBWAKZQCF-UHFFFAOYSA-N 0 0 436.537 3.580 10 0 IHAERN COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccncc2)cc1 ZINC000060162256 563146990 /nfs/dbraw/zinc/14/69/90/563146990.db2.gz ZQYLIBKXJGEDJU-QFIPXVFZSA-N 0 0 434.492 3.926 10 0 IHAERN CCOC(=O)C1=C(C)N(CC(=O)N[C@H](C)c2ccccc2)C(=O)C[C@H]1c1ccccc1F ZINC000016604118 568925212 /nfs/dbraw/zinc/92/52/12/568925212.db2.gz XRVFQVRNEMKTBO-UZLBHIALSA-N 0 0 438.499 3.856 10 0 IHAERN CCC(=O)Nc1ccc([C@H]2OC(=O)N(Cc3ccc(F)cc3)[C@H]2C(=O)NC2CC2)cc1 ZINC000036215512 568977421 /nfs/dbraw/zinc/97/74/21/568977421.db2.gz VDBPTNNMAGBLMZ-NHCUHLMSSA-N 0 0 425.460 3.515 10 0 IHAERN COc1cccc(NC(=O)[C@H](C2CCCC2)N2CCN(C(=O)CCc3ccccc3)CC2)c1 ZINC000036311699 568998316 /nfs/dbraw/zinc/99/83/16/568998316.db2.gz GPTSADIDVFIHHY-SANMLTNESA-N 0 0 449.595 3.970 10 0 IHAERN CC(C)Oc1ccc(CNC(=O)C2CCN(c3nnc4ccc(Cl)cn43)CC2)cc1 ZINC000065312501 569134998 /nfs/dbraw/zinc/13/49/98/569134998.db2.gz FVFBDMHUYRFLKY-UHFFFAOYSA-N 0 0 427.936 3.703 10 0 IHAERN CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]21C ZINC000036379888 569257759 /nfs/dbraw/zinc/25/77/59/569257759.db2.gz FZCHYNWYXKICIO-GRQUZVMVSA-N 0 0 446.584 3.523 10 0 IHAERN CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)cc1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000077273744 569293144 /nfs/dbraw/zinc/29/31/44/569293144.db2.gz YLBRLSGEMMRUIF-QFIPXVFZSA-N 0 0 439.556 3.519 10 0 in-vitro IHAERN CCN(CCCNC(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O)c1cccc(C)c1 ZINC000009971660 569298851 /nfs/dbraw/zinc/29/88/51/569298851.db2.gz YKGJCPHHFBBZAL-UHFFFAOYSA-N 0 0 445.567 3.607 10 0 IHAERN CC(=O)N1c2cc(S(=O)(=O)N(C)Cc3ccccc3)c(Br)cc2C[C@H]1C ZINC000040450576 569586882 /nfs/dbraw/zinc/58/68/82/569586882.db2.gz XADHFQWRQYIUKR-CYBMUJFWSA-N 0 0 437.359 3.567 10 0 IHAERN O=C(NC1=NCCS1)c1cccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)c1 ZINC000028287275 569587307 /nfs/dbraw/zinc/58/73/07/569587307.db2.gz FDEHQSMOLSMOSA-WJDWOHSUSA-N 0 0 425.560 3.925 10 0 IHAERN COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc2c1OCO2 ZINC000004098929 291369578 /nfs/dbraw/zinc/36/95/78/291369578.db2.gz DHWUVPPRBIJJKS-VUEDXXQZSA-N 0 0 430.453 3.525 10 0 endogenous,in-man IHAERN CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1cccs1)[C@H](C(=O)N1CCCCC1)C2 ZINC000065167019 521219135 /nfs/dbraw/zinc/21/91/35/521219135.db2.gz VPJZFTOUUXMMQR-IBGZPJMESA-N 0 0 425.554 3.676 10 0 IHAERN CCN1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)CC1 ZINC000020508373 521667860 /nfs/dbraw/zinc/66/78/60/521667860.db2.gz NMVKDCWZBYHAJA-YADHBBJMSA-N 0 0 425.598 3.849 10 0 IHAERN CCCN(C[C@H]1CCCO1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O ZINC000011910499 521677865 /nfs/dbraw/zinc/67/78/65/521677865.db2.gz BKDQEMRSRXKORD-PXDATVDWSA-N 0 0 444.547 3.573 10 0 IHAERN CN1CCN(C(=O)c2cc(COc3cccc4cnccc43)on2)C[C@@H]1c1ccccc1 ZINC000020600126 523881578 /nfs/dbraw/zinc/88/15/78/523881578.db2.gz NCNKAZXPJFBFPK-HSZRJFAPSA-N 0 0 428.492 3.931 10 0 IHAERN O[C@H]1[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]2[C@H]1OCc1ccccc1 ZINC000015206563 526316805 /nfs/dbraw/zinc/31/68/05/526316805.db2.gz IADVUVVIWYXFFK-HFOLXAOLSA-N 0 0 430.541 3.835 10 0 IHAERN Cn1c2nn(CN(Cc3ccccc3)CC(F)(F)F)c(=S)n2c2ccccc2c1=O ZINC000012521788 527126774 /nfs/dbraw/zinc/12/67/74/527126774.db2.gz KOIMBNFKTVWNOE-UHFFFAOYSA-N 0 0 433.459 3.739 10 0 IHAERN Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)c1cccc(F)c1F)C2 ZINC000012162897 527316469 /nfs/dbraw/zinc/31/64/69/527316469.db2.gz SUBYFUGUOUKOOG-UHFFFAOYSA-N 0 0 441.503 3.787 10 0 IHAERN O=C(/C=C/c1ccc(F)c(F)c1)N1CCC2(C[C@H]2C(=O)NCCCc2ccncc2)CC1 ZINC000011909659 527610828 /nfs/dbraw/zinc/61/08/28/527610828.db2.gz ZVRBMQULSQGKEX-XXIDSNJLSA-N 0 0 439.506 3.751 10 0 IHAERN O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1CCC[N@@H+]1CCc2ccccc2C1 ZINC000073660734 527622993 /nfs/dbraw/zinc/62/29/93/527622993.db2.gz JBUQHJUKOKHMLL-UHFFFAOYSA-N 0 0 443.956 3.675 10 0 IHAERN O=C([C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000034916390 555930610 /nfs/dbraw/zinc/93/06/10/555930610.db2.gz AIZQSNQGDLNVAG-QGZVFWFLSA-N 0 0 449.448 3.542 10 0 IHAERN O=C(C1CCC1)N(Cc1ccc(OCCCc2cccnc2)cc1)[C@H]1CCCCNC1=O ZINC000011791278 556356091 /nfs/dbraw/zinc/35/60/91/556356091.db2.gz RUPYSHANUSBKDL-DEOSSOPVSA-N 0 0 435.568 3.891 10 0 IHAERN COC(=O)c1sc2nc(CN3CCOCC3)ccc2c1NC(=O)c1ccc(C)s1 ZINC000014990018 556474271 /nfs/dbraw/zinc/47/42/71/556474271.db2.gz FLDZZEWNDPZXNL-UHFFFAOYSA-N 0 0 431.539 3.537 10 0 IHAERN CCN1C(=S)N[C@H]2c3cccc(OC)c3O[C@]1(C)[C@@H]2C(=O)Nc1ccc(C)cc1C ZINC000002963236 556745102 /nfs/dbraw/zinc/74/51/02/556745102.db2.gz JOLMJGXXZSPWFC-SFYKDHMMSA-N 0 0 425.554 3.927 10 0 IHAERN COc1cc2ncnc(Nc3ccc(F)c(F)c3)c2cc1OCCCN1CCOCC1 ZINC000040763891 557047001 /nfs/dbraw/zinc/04/70/01/557047001.db2.gz JACDFLVHUYYSBS-UHFFFAOYSA-N 0 0 430.455 3.761 10 0 IHAERN COc1ccc(-c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccncc3)n2)cc1 ZINC000065153965 557440881 /nfs/dbraw/zinc/44/08/81/557440881.db2.gz KSOVBQPYMGOBNE-UHFFFAOYSA-N 0 0 440.459 3.873 10 0 IHAERN COc1c(C)cc(C(=O)[C@H]2CCCN(Cc3cnc(N4CCOCC4)s3)C2)cc1C ZINC000019225213 563022584 /nfs/dbraw/zinc/02/25/84/563022584.db2.gz MWYPTHZYNVYHFI-SFHVURJKSA-N 0 0 429.586 3.700 10 0 IHAERN CCCNC(=O)N[C@H](C)[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1cccc(OC)c1 ZINC000036043236 568944174 /nfs/dbraw/zinc/94/41/74/568944174.db2.gz BSIUWBZADPXBNE-MZNJEOGPSA-N 0 0 441.572 3.910 10 0 IHAERN CN(Cc1ccco1)C(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000036250922 568984378 /nfs/dbraw/zinc/98/43/78/568984378.db2.gz MFRINRKTWAFKKH-JOCHJYFZSA-N 0 0 445.510 3.533 10 0 IHAERN COc1ccc([C@@H]2c3cc4c(cc3O[C@]3(O)CC(C)(C)CC(=O)[C@H]23)OCO4)c(OC)c1 ZINC000008952082 569256579 /nfs/dbraw/zinc/25/65/79/569256579.db2.gz DKRAAFFQUDYKKZ-CQOQZXRMSA-N 0 0 426.465 3.651 10 0 IHAERN O=C(c1cncnc1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(/C=C/c3ccc(Cl)cc3)ccc12 ZINC000004260410 291376246 /nfs/dbraw/zinc/37/62/46/291376246.db2.gz BJXMZYMKBOSHHL-LOXCNFCFSA-N 0 0 432.911 3.722 10 0 biogenic IHAERN COc1cccc(N2CCN(C(=O)c3ccc(C[S@@](=O)c4ccc(F)cc4)o3)CC2)c1 ZINC000009115759 132303764 /nfs/dbraw/zinc/30/37/64/132303764.db2.gz AJLWLEJHDNMLLX-HKBQPEDESA-N 0 0 442.512 3.698 10 0 IHAERN CC(C)(C)OC(=O)N1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1 ZINC000057344403 518810993 /nfs/dbraw/zinc/81/09/93/518810993.db2.gz QWLNMXLURWAHPR-UHFFFAOYSA-N 0 0 444.532 3.703 10 0 IHAERN CC(=O)Nc1cc(C(=O)NCc2c(F)cccc2F)cc2ncn(CCc3ccccn3)c21 ZINC000012161177 519703650 /nfs/dbraw/zinc/70/36/50/519703650.db2.gz SJWSEPGZIHAOEU-UHFFFAOYSA-N 0 0 449.461 3.841 10 0 IHAERN CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1 ZINC000083429785 519743086 /nfs/dbraw/zinc/74/30/86/519743086.db2.gz JGZRPRSJSQLFBO-WTRORQNUSA-N 0 0 430.585 3.962 10 0 IHAERN CC(C)S(=O)(=O)c1ncc(CN2CCc3sccc3C2)n1CCc1ccccc1 ZINC000020599733 519787290 /nfs/dbraw/zinc/78/72/90/519787290.db2.gz NSNZZRHPCSCSOZ-UHFFFAOYSA-N 0 0 429.611 3.928 10 0 IHAERN CCC(=O)N1CCc2ccc(O[C@@H](CC)C(=O)NCCOC)cc2[C@@H]1c1cccc(C)c1 ZINC000034717035 521157952 /nfs/dbraw/zinc/15/79/52/521157952.db2.gz PPJMOURPJCAXTG-ZCYQVOJMSA-N 0 0 438.568 3.799 10 0 IHAERN CCCN(C)c1cc(COC)nc(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)n1 ZINC000036053916 521516566 /nfs/dbraw/zinc/51/65/66/521516566.db2.gz OJOSHYSYXSWMBO-FQEVSTJZSA-N 0 0 444.601 3.670 10 0 IHAERN CCN1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)CC1 ZINC000020508368 521668004 /nfs/dbraw/zinc/66/80/04/521668004.db2.gz NMVKDCWZBYHAJA-FGZHOGPDSA-N 0 0 425.598 3.849 10 0 IHAERN CN(Cc1ccccc1C(F)(F)F)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C)C1=O ZINC000012159095 523359833 /nfs/dbraw/zinc/35/98/33/523359833.db2.gz XWRDDOXUAFYWCU-NRFANRHFSA-N 0 0 436.405 3.520 10 0 IHAERN Cc1cccc(CNC(=O)[C@H]2CC23CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC3)n1 ZINC000012247391 524425068 /nfs/dbraw/zinc/42/50/68/524425068.db2.gz QNVDABFVJIFIGN-HXUWFJFHSA-N 0 0 445.485 3.896 10 0 IHAERN COc1ccc(OC)c([C@H]2CN(C(=O)Nc3ccc(C)cc3)C[C@@H]2C(=O)N2CCCC2)c1 ZINC000036060574 524914397 /nfs/dbraw/zinc/91/43/97/524914397.db2.gz CPKQAZSVNORURA-YADHBBJMSA-N 0 0 437.540 3.882 10 0 IHAERN Cc1nnc2ccc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)nn12 ZINC000012237564 526411312 /nfs/dbraw/zinc/41/13/12/526411312.db2.gz WWHQVQDQGZNDHR-UHFFFAOYSA-N 0 0 433.415 3.919 10 0 IHAERN c1ccc(-c2nnc(-c3cccnc3N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)cc1 ZINC000035527942 526455238 /nfs/dbraw/zinc/45/52/38/526455238.db2.gz VXQWPTURHGLTPQ-UHFFFAOYSA-N 0 0 441.491 3.850 10 0 IHAERN COc1ccc([C@@H]2c3c4ccccc4n(C)c3C(=O)N2CC(=O)NCc2ccco2)cc1 ZINC000009224584 556258324 /nfs/dbraw/zinc/25/83/24/556258324.db2.gz KORDFLLKXWFNPP-HSZRJFAPSA-N 0 0 429.476 3.642 10 0 IHAERN Cc1oc(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)nc1C(=O)N1CCC(C)CC1 ZINC000065293847 556707374 /nfs/dbraw/zinc/70/73/74/556707374.db2.gz OAHHJUOHFKNCKB-UHFFFAOYSA-N 0 0 446.356 3.640 10 0 IHAERN COc1cc2c(cc1OC)[C@@H](C(=O)Nc1cc(C)on1)[C@@H](c1ccccc1F)N(C)C2=O ZINC000004760415 557090716 /nfs/dbraw/zinc/09/07/16/557090716.db2.gz KILVQKYJSFYUSR-NHCUHLMSSA-N 0 0 439.443 3.689 10 0 IHAERN Cc1c(NCc2c(C(C)C)c(=O)n(-c3ccccc3)n2C)c(=O)n(-c2ccccc2)n1C ZINC000000608210 562918752 /nfs/dbraw/zinc/91/87/52/562918752.db2.gz JPKRUWRMHGVJCV-UHFFFAOYSA-N 0 0 431.540 3.709 10 0 in-man IHAERN Cn1nc(-c2ccccc2F)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc21 ZINC000004035707 562941199 /nfs/dbraw/zinc/94/11/99/562941199.db2.gz APLOEEJGJDRTHJ-UHFFFAOYSA-N 0 0 438.484 3.632 10 0 IHAERN C[C@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc32)C1 ZINC000006577622 562947729 /nfs/dbraw/zinc/94/77/29/562947729.db2.gz CPDGBXBCJKVPOA-FXAWDEMLSA-N 0 0 435.549 3.613 10 0 IHAERN COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccn2)cc1 ZINC000060162248 563146996 /nfs/dbraw/zinc/14/69/96/563146996.db2.gz UZMFYJLCJRQLMI-QFIPXVFZSA-N 0 0 434.492 3.926 10 0 IHAERN O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1C1CCOCC1 ZINC000068196626 563161135 /nfs/dbraw/zinc/16/11/35/563161135.db2.gz ICGMZCVSHDKQTE-IBGZPJMESA-N 0 0 434.414 3.578 10 0 in-vitro IHAERN CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3 ZINC000248266756 568634303 /nfs/dbraw/zinc/63/43/03/568634303.db2.gz FETZWRRBOVUXKQ-LSQMVHIFSA-N 0 0 439.508 3.940 10 0 IHAERN COc1ccccc1/C=N/NC(=O)c1cc(Br)cc(Br)c1N ZINC000004231481 569256655 /nfs/dbraw/zinc/25/66/55/569256655.db2.gz YBMHNPLGERZEOF-UFWORHAWSA-N 0 0 427.096 3.566 10 0 IHAERN O=C(NCc1ccccc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccs1 ZINC000020116360 569335104 /nfs/dbraw/zinc/33/51/04/569335104.db2.gz ZVNGKTVPXQWHIZ-GOSISDBHSA-N 0 0 434.970 3.608 10 0 IHAERN Cc1ccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1 ZINC000245235587 569500390 /nfs/dbraw/zinc/50/03/90/569500390.db2.gz MAEYKCMCBIYDLN-FDGPYGQJSA-N 0 0 440.927 3.968 10 0 IHAERN COC[C@@H]1CCCCN1C(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 ZINC000011874512 132340705 /nfs/dbraw/zinc/34/07/05/132340705.db2.gz FTHAWHWMSILBKT-NRFANRHFSA-N 0 0 434.584 3.876 10 0 IHAERN CC(=O)c1cccc(NC(=O)N2CCc3c(cc(Cc4ccccc4F)c(=O)n3C)C2)c1 ZINC000020449793 518434766 /nfs/dbraw/zinc/43/47/66/518434766.db2.gz HAKWNXWKYKUVOM-UHFFFAOYSA-N 0 0 433.483 3.908 10 0 IHAERN CCCn1c2nnc(S[C@@H](C)c3nc(-c4ccncc4)no3)n2c2ccccc2c1=O ZINC000012537243 521642311 /nfs/dbraw/zinc/64/23/11/521642311.db2.gz FDKVRSVGHJHZIR-ZDUSSCGKSA-N 0 0 433.497 3.753 10 0 IHAERN COC(=O)c1cc(CNC(=O)c2ccc3c(c2)OCO3)cc(NC(=O)C2CCCCC2)c1 ZINC000012161854 521855054 /nfs/dbraw/zinc/85/50/54/521855054.db2.gz VHPTUTULAVEVKM-UHFFFAOYSA-N 0 0 438.480 3.651 10 0 IHAERN CN(CCN1CCc2ccccc2C1)C(=O)c1cc(COc2ccc(F)c(F)c2)on1 ZINC000012703303 522839725 /nfs/dbraw/zinc/83/97/25/522839725.db2.gz SZLMXFXWDHAXAM-UHFFFAOYSA-N 0 0 427.451 3.662 10 0 IHAERN COc1ccc2nc(N3CCC[C@H]3C(=O)N[C@@H](c3ccco3)C(F)(F)F)nc(C)c2c1 ZINC000012283425 525672211 /nfs/dbraw/zinc/67/22/11/525672211.db2.gz XXXNWRBKJDRZKR-WMZOPIPTSA-N 0 0 434.418 3.928 10 0 IHAERN COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3cccc(C[NH+]4CCCC4)c3)n2)c1 ZINC000073700285 525708956 /nfs/dbraw/zinc/70/89/56/525708956.db2.gz ZJNFJMGXPQQPAY-UHFFFAOYSA-N 0 0 434.496 3.955 10 0 IHAERN Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2)n[nH]1 ZINC000020991900 526039585 /nfs/dbraw/zinc/03/95/85/526039585.db2.gz VFNYFYWIUAIGQB-UHFFFAOYSA-N 0 0 430.961 3.858 10 0 IHAERN O=C(CC[C@H]1CCCN(C(=O)CC2CCCCC2)C1)N1CCN(c2ccccn2)CC1 ZINC000012752317 526568910 /nfs/dbraw/zinc/56/89/10/526568910.db2.gz PYIFCYRQEJXZMO-JOCHJYFZSA-N 0 0 426.605 3.719 10 0 IHAERN O=C(NCc1ccccc1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000014974590 526738711 /nfs/dbraw/zinc/73/87/11/526738711.db2.gz QZQPCCKVCFOPAM-UHFFFAOYSA-N 0 0 439.475 3.865 10 0 IHAERN CC[C@@H](C)NC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 ZINC000003958269 555951783 /nfs/dbraw/zinc/95/17/83/555951783.db2.gz DWBQWYOYMFYVRN-KHIBUBOWSA-N 0 0 426.513 3.538 10 0 IHAERN C[C@H]1[C@@H](c2ccccc2)OCCN1C(=O)CCC(=O)N1CCO[C@H](c2ccccc2)[C@@H]1C ZINC000008648740 556196250 /nfs/dbraw/zinc/19/62/50/556196250.db2.gz TVNQPXYDUXKBNI-HKDRDPIHSA-N 0 0 436.552 3.744 10 0 IHAERN COc1ccc(N2C(=O)CN(C(=O)c3ccc(N4CCCC4=O)cc3)CC23CCCC3)cc1 ZINC000014878727 556452497 /nfs/dbraw/zinc/45/24/97/556452497.db2.gz BTWBIKNOPWQEHP-UHFFFAOYSA-N 0 0 447.535 3.624 10 0 IHAERN CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3ncccc3-n3c(C)ccc3C)CC2)C1 ZINC000033034518 556716726 /nfs/dbraw/zinc/71/67/26/556716726.db2.gz XRLCXZXJRPATER-OAQYLSRUSA-N 0 0 438.572 3.507 10 0 IHAERN O=c1c2c(Br)c(Cl)ccc2ncn1C[C@@H](O)CNc1ccccc1Cl ZINC000048532996 557077398 /nfs/dbraw/zinc/07/73/98/557077398.db2.gz USJJMMLYAHIGBS-JTQLQIEISA-N 0 0 443.128 3.939 10 0 IHAERN CCOC(=O)[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H](F)C1=O ZINC000725261901 557338945 /nfs/dbraw/zinc/33/89/45/557338945.db2.gz MYTUTYZTTJZWEG-CTNGQTDRSA-N 0 0 425.456 3.728 10 0 IHAERN CCOC(=O)[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H](F)C1=O ZINC000725261904 557339082 /nfs/dbraw/zinc/33/90/82/557339082.db2.gz MYTUTYZTTJZWEG-TZIWHRDSSA-N 0 0 425.456 3.728 10 0 IHAERN COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)o1 ZINC000008599676 562954861 /nfs/dbraw/zinc/95/48/61/562954861.db2.gz SGRLEROQLXDVIO-UHFFFAOYSA-N 0 0 431.489 3.761 10 0 IHAERN c1[nH]nc(-c2ccccn2)c1-c1ccnc(-c2ccc(OCCN3CCOCC3)cc2)c1 ZINC000013684452 563001104 /nfs/dbraw/zinc/00/11/04/563001104.db2.gz UJVHDGDGHUBCNG-UHFFFAOYSA-N 0 0 427.508 3.912 10 0 IHAERN Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12 ZINC000028957645 563070519 /nfs/dbraw/zinc/07/05/19/563070519.db2.gz BXUFOTJKNXPVHP-UHFFFAOYSA-N 0 0 441.900 3.750 10 0 IHAERN CC[C@@H](C)c1cc(C(=O)N[C@H](CCSC)CNC(=O)c2cc([C@@H](C)CC)no2)on1 ZINC000241126093 568912088 /nfs/dbraw/zinc/91/20/88/568912088.db2.gz JJMJNXZCLLXAIP-RRFJBIMHSA-N 0 0 436.578 3.971 10 0 IHAERN COc1cc(I)c(CCN2C(=O)C=C3CCCC=C32)cc1OC ZINC000536555933 568929188 /nfs/dbraw/zinc/92/91/88/568929188.db2.gz NIMOWDSYKSBIAB-UHFFFAOYSA-N 0 0 425.266 3.687 10 0 IHAERN COc1cccc(CN(Cc2nc(C(=O)N3CCCC3)co2)Cc2ccc3c(c2)OCO3)c1 ZINC000036068241 568945327 /nfs/dbraw/zinc/94/53/27/568945327.db2.gz QXEGTPIWQDAVJC-UHFFFAOYSA-N 0 0 449.507 3.850 10 0 IHAERN CNC(=O)c1c2cc(C3CC3)c([C@H](CCO)S(C)(=O)=O)cc2oc1-c1ccc(F)cc1 ZINC000040443244 569249230 /nfs/dbraw/zinc/24/92/30/569249230.db2.gz NWEUMYITBAYDTE-FQEVSTJZSA-N 0 0 445.512 3.944 10 0 IHAERN CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000077293354 569293311 /nfs/dbraw/zinc/29/33/11/569293311.db2.gz GJHSGLMKCDFPFO-FZNHGJLXSA-N 0 0 446.584 3.704 10 0 in-vitro IHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)Nc1ccc(F)cc1 ZINC000009831230 569298062 /nfs/dbraw/zinc/29/80/62/569298062.db2.gz GRVCTDYMRFFNTQ-UHFFFAOYSA-N 0 0 441.466 3.803 10 0 IHAERN COc1cccc2c1cc1c(=O)n(CC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)nc(C)n12 ZINC000020384544 569362890 /nfs/dbraw/zinc/36/28/90/569362890.db2.gz UPDUVGKZPJQFFD-JBDSNABZSA-N 0 0 448.567 3.687 10 0 IHAERN O=C1CCC(=O)N1Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000095454524 569368409 /nfs/dbraw/zinc/36/84/09/569368409.db2.gz SOIFFIGAFCERLD-UHFFFAOYSA-N 0 0 427.309 3.584 10 0 IHAERN O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CCC([NH+]2CCCCC2)CC1 ZINC000096399407 569400088 /nfs/dbraw/zinc/40/00/88/569400088.db2.gz CHJBZVAMRPHUKI-UHFFFAOYSA-N 0 0 426.492 3.626 10 0 IHAERN Cc1cccc(-c2nnc3c4ccccc4nc(N4CCCN(C(=O)C5CC5)CC4)n23)c1 ZINC000037554957 569586852 /nfs/dbraw/zinc/58/68/52/569586852.db2.gz KFBHPOBELOLPFH-UHFFFAOYSA-N 0 0 426.524 3.702 10 0 IHAERN CC(C)(C)OC(=O)N1CCN(Cc2nnn(-c3ccccc3F)c2-c2ccncc2)CC1 ZINC000057345074 518810500 /nfs/dbraw/zinc/81/05/00/518810500.db2.gz QZTLGBOYIKTTMA-UHFFFAOYSA-N 0 0 438.507 3.521 10 0 IHAERN CC(C)(C)OC(=O)N1CCN(c2nc3ccsc3c(=O)n2Cc2cccc(F)c2)CC1 ZINC000057344401 518811356 /nfs/dbraw/zinc/81/13/56/518811356.db2.gz HMWDRXGXXLLDEH-UHFFFAOYSA-N 0 0 444.532 3.703 10 0 IHAERN CCN(Cc1cc(-c2cc(OC)c(OC)c(OC)c2)on1)S(=O)(=O)c1ccccc1 ZINC000036012955 521282636 /nfs/dbraw/zinc/28/26/36/521282636.db2.gz MUAYOCOTWVQEBM-UHFFFAOYSA-N 0 0 432.498 3.578 10 0 IHAERN CCCn1c2nnc(SCC(=O)Nc3cccc(C)c3)n2c2ccc(F)cc2c1=O ZINC000033255081 521641099 /nfs/dbraw/zinc/64/10/99/521641099.db2.gz ZGIDHLBVWIRHHM-UHFFFAOYSA-N 0 0 425.489 3.633 10 0 IHAERN COc1cc2c(cc1OC)[C@H]1CN(C(=S)Nc3cc(Cl)ccc3F)CC(=O)N1CC2 ZINC000023304229 523053285 /nfs/dbraw/zinc/05/32/85/523053285.db2.gz SFBNCHWCWCBYRJ-QGZVFWFLSA-N 0 0 449.935 3.635 10 0 IHAERN COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)/C=C/c4ccccc4)C3)n2)cc1 ZINC000035726500 523302532 /nfs/dbraw/zinc/30/25/32/523302532.db2.gz BOELKGCSMWTRFR-OCKXMSAZSA-N 0 0 425.510 3.925 10 0 IHAERN COc1ccc(C2=NN(C(=O)CN(C)C(=O)c3ccco3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000035960420 523875891 /nfs/dbraw/zinc/87/58/91/523875891.db2.gz BWSWXCXJYNNXKL-JOCHJYFZSA-N 0 0 447.491 3.747 10 0 IHAERN Cc1cccc(-c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc3ccncc3)no2)c1 ZINC000036002362 524106327 /nfs/dbraw/zinc/10/63/27/524106327.db2.gz DSNFCMYRUWCDJV-QFIPXVFZSA-N 0 0 440.503 3.703 10 0 IHAERN Cc1cccc(-c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)NCc3ccncc3)no2)c1 ZINC000036002363 524106870 /nfs/dbraw/zinc/10/68/70/524106870.db2.gz DSNFCMYRUWCDJV-JOCHJYFZSA-N 0 0 440.503 3.703 10 0 IHAERN COc1ccc(OC)c([C@@H]2CN(C(=O)Nc3ccc(C)cc3)C[C@@H]2C(=O)N2CCCC2)c1 ZINC000036060575 524896338 /nfs/dbraw/zinc/89/63/38/524896338.db2.gz CPKQAZSVNORURA-VXKWHMMOSA-N 0 0 437.540 3.882 10 0 IHAERN CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2ccccc2F)C3)cc1 ZINC000012280087 525240725 /nfs/dbraw/zinc/24/07/25/525240725.db2.gz JGQWHBPAJGRBFK-QGZVFWFLSA-N 0 0 425.481 3.630 10 0 IHAERN O=C(c1ccc(F)cc1F)N1CCc2nc(N3CCCCC3)nc(N3CCCC3)c2C1 ZINC000034676999 526693623 /nfs/dbraw/zinc/69/36/23/526693623.db2.gz SKMWMRGQYBOVHL-UHFFFAOYSA-N 0 0 427.499 3.544 10 0 IHAERN O=C(NCc1ccccc1)c1ccccc1CN1c2ccccc2C(=O)N2CCC[C@@H]2C1=O ZINC000035458839 526738470 /nfs/dbraw/zinc/73/84/70/526738470.db2.gz OIQGLONFNPRGLI-XMMPIXPASA-N 0 0 439.515 3.768 10 0 IHAERN O=C(Nc1ccc2c(c1)OCO2)c1nnc([C@H]2CCCN2C(=O)NC2CCCCC2)s1 ZINC000035483440 527291622 /nfs/dbraw/zinc/29/16/22/527291622.db2.gz ZSQOONKAAHNBHX-OAHLLOKOSA-N 0 0 443.529 3.698 10 0 IHAERN COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](CNC(=O)C2CCOCC2)C3)cc1 ZINC000011783939 556352234 /nfs/dbraw/zinc/35/22/34/556352234.db2.gz PKBGRXJWIBGQQL-LJQANCHMSA-N 0 0 429.900 3.640 10 0 IHAERN Cc1n[nH]cc1CNC(=O)[C@@H]1CCCN(c2nc3c(s2)c(C)nn3-c2ccc(C)cc2)C1 ZINC000097937933 556626740 /nfs/dbraw/zinc/62/67/40/556626740.db2.gz WONGNJAMFXTKPJ-QGZVFWFLSA-N 0 0 449.584 3.663 10 0 IHAERN COC(=O)c1sc2nc(CN(C)Cc3ccon3)ccc2c1NC(=O)c1ccco1 ZINC000055358305 556740509 /nfs/dbraw/zinc/74/05/09/556740509.db2.gz DTJMAKXTKIJDDT-UHFFFAOYSA-N 0 0 426.454 3.548 10 0 IHAERN O=c1c2c(Br)c(Cl)ccc2ncn1C[C@H](O)CNc1ccccc1Cl ZINC000048532998 557077303 /nfs/dbraw/zinc/07/73/03/557077303.db2.gz USJJMMLYAHIGBS-SNVBAGLBSA-N 0 0 443.128 3.939 10 0 IHAERN COc1cc2c(cc1OC)[C@H](C(=O)Nc1cc(C)on1)[C@H](c1ccccc1F)N(C)C2=O ZINC000004760419 557091060 /nfs/dbraw/zinc/09/10/60/557091060.db2.gz KILVQKYJSFYUSR-SFTDATJTSA-N 0 0 439.443 3.689 10 0 IHAERN O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCOCC1)c1ccc(Br)cc1 ZINC000002826513 562930165 /nfs/dbraw/zinc/93/01/65/562930165.db2.gz DLUJQPACKBLSCO-RHYRJLECSA-N 0 0 441.325 3.635 10 0 IHAERN CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl ZINC000045227278 563125485 /nfs/dbraw/zinc/12/54/85/563125485.db2.gz TXKAUDBYYFLZJL-UHFFFAOYSA-N 0 0 438.919 3.813 10 0 IHAERN CCCNC(=O)N[C@@H](C)[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1cccc(OC)c1 ZINC000036043234 568944120 /nfs/dbraw/zinc/94/41/20/568944120.db2.gz BSIUWBZADPXBNE-BXKMTCNYSA-N 0 0 441.572 3.910 10 0 IHAERN Cc1ccc(Oc2cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)[C@H](C)C3)ncn2)cc1 ZINC000037342238 569159830 /nfs/dbraw/zinc/15/98/30/569159830.db2.gz UPZOWEXPORTTCN-LJQANCHMSA-N 0 0 438.553 3.785 10 0 IHAERN CC[C@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)NCCOC ZINC000037601873 569202541 /nfs/dbraw/zinc/20/25/41/569202541.db2.gz SADGAXFJCXPASX-ZEQRLZLVSA-N 0 0 438.568 3.737 10 0 IHAERN CC[C@@]12CCCN3CCc4c5ccc(Br)cc5n(c4[C@@H]31)[C@](O)(C(=O)OC)C2 ZINC000096568842 569401438 /nfs/dbraw/zinc/40/14/38/569401438.db2.gz WYIJGAVIVKPUGJ-HLAWJBBLSA-N 0 0 433.346 3.715 10 0 IHAERN CCOC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1C1(C(=O)OC)CCCCC1 ZINC000002484860 569405064 /nfs/dbraw/zinc/40/50/64/569405064.db2.gz WYWZTCBLYKEYKC-CVEARBPZSA-N 0 0 439.302 3.755 10 0 IHAERN O=C([O-])c1cn(-c2ccc(Cl)cc2Cl)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O ZINC000026744181 132225801 /nfs/dbraw/zinc/22/58/01/132225801.db2.gz VBHUHSOYPDAOFN-UHFFFAOYSA-N 0 0 436.270 3.544 10 0 IHAERN CCC(=O)Nc1ccc2c(c1)CN(C(=O)Cc1ccc(C)cc1)[C@H](C(=O)N1CCCCC1)C2 ZINC000065166987 521219719 /nfs/dbraw/zinc/21/97/19/521219719.db2.gz WODLYFGWGOOGEH-DEOSSOPVSA-N 0 0 447.579 3.852 10 0 IHAERN CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(F)cccc1F)[C@H](C(=O)N1CCCC1)C2 ZINC000065166951 521219772 /nfs/dbraw/zinc/21/97/72/521219772.db2.gz LEAPUOSURXQHBJ-FQEVSTJZSA-N 0 0 441.478 3.503 10 0 IHAERN CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccccc2)cn3C2CC2)CC1 ZINC000035240885 521696360 /nfs/dbraw/zinc/69/63/60/521696360.db2.gz FSHAVDXKSDUYRK-UHFFFAOYSA-N 0 0 434.515 3.870 10 0 IHAERN CC[C@H]1CN(CC(=O)N2CCC([C@@H](O)c3cccs3)CC2)Cc2cc(OC)ccc2O1 ZINC000012245823 523267530 /nfs/dbraw/zinc/26/75/30/523267530.db2.gz VDKAFSZNNVSOAZ-YADARESESA-N 0 0 444.597 3.702 10 0 IHAERN CN(C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)C(C1CC1)C1CC1 ZINC000012135009 523845298 /nfs/dbraw/zinc/84/52/98/523845298.db2.gz CFAIWUJQBSOZDA-QHCPKHFHSA-N 0 0 448.485 3.902 10 0 IHAERN COc1ccc(OC)c([C@@H]2CN(C(=O)Nc3ccc(C)cc3)C[C@H]2C(=O)N2CCCC2)c1 ZINC000036060573 524894626 /nfs/dbraw/zinc/89/46/26/524894626.db2.gz CPKQAZSVNORURA-FCHUYYIVSA-N 0 0 437.540 3.882 10 0 IHAERN COc1ccc(S(=O)(=O)N2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)cc1 ZINC000012578855 525021749 /nfs/dbraw/zinc/02/17/49/525021749.db2.gz BLHCWBCBMWWOPX-UHFFFAOYSA-N 0 0 443.487 3.720 10 0 IHAERN C[C@H](CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2 ZINC000020930729 526236943 /nfs/dbraw/zinc/23/69/43/526236943.db2.gz UQLZSIPIKFQXIL-CABCVRRESA-N 0 0 436.599 3.678 10 0 IHAERN O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)N(Cc1ccncc1)C[C@H]1CCCO1 ZINC000012447940 526664065 /nfs/dbraw/zinc/66/40/65/526664065.db2.gz BWJKPKWZSPHDQZ-HXUWFJFHSA-N 0 0 445.523 3.677 10 0 IHAERN O=C(c1cn[nH]c1)N1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000012245568 526868233 /nfs/dbraw/zinc/86/82/33/526868233.db2.gz CDNDKFYHFUPOIB-XMMPIXPASA-N 0 0 443.551 3.573 10 0 IHAERN Cc1nc(NC(=O)c2cc3ccccc3o2)sc1Cc1ccc(S(N)(=O)=O)cc1 ZINC000036639760 526992731 /nfs/dbraw/zinc/99/27/31/526992731.db2.gz PTQIALRSSAFOQM-UHFFFAOYSA-N 0 0 427.507 3.688 10 0 IHAERN S=C(NNC(=S)N[C@@H]1C[C@H]2C=C[C@@H]1C2)Nc1ccc(Br)c(Cl)c1 ZINC000001048122 555611776 /nfs/dbraw/zinc/61/17/76/555611776.db2.gz GAQHIVHFFHJUMD-IGJMFERPSA-N 0 0 431.812 3.733 10 0 IHAERN CS(=O)(=O)Oc1ccc2c(c1)oc(C(=O)c1ccc(Cl)cc1Cl)c2NC(N)=O ZINC000001547848 555702897 /nfs/dbraw/zinc/70/28/97/555702897.db2.gz YPFLFUJKZDAXRA-UHFFFAOYSA-N 0 0 443.264 3.800 10 0 in-man IHAERN COC(=O)c1coc(COc2ccc(-c3noc(-c4ccccc4F)n3)cc2OC)n1 ZINC000034680418 555813402 /nfs/dbraw/zinc/81/34/02/555813402.db2.gz MJJKQVQIQBKSJW-UHFFFAOYSA-N 0 0 425.372 3.905 10 0 IHAERN COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@H](NC(=O)c1ccccc1)CC2 ZINC000005733280 556064283 /nfs/dbraw/zinc/06/42/83/556064283.db2.gz IHMBFORMNABTCS-LJQANCHMSA-N 0 0 447.487 3.863 10 0 IHAERN Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)N[C@H](C)c4ccncn4)c3)c2)c1 ZINC000011784447 556352520 /nfs/dbraw/zinc/35/25/20/556352520.db2.gz RADASXCSNZCFGF-GOSISDBHSA-N 0 0 440.507 3.643 10 0 IHAERN CCOCCCN1C(=O)CC[C@@H]2CN(C(=O)Cc3csc(-c4ccccc4)n3)CC[C@@H]21 ZINC000011815502 556358338 /nfs/dbraw/zinc/35/83/38/556358338.db2.gz KDLJYTYCLDNRPD-CTNGQTDRSA-N 0 0 441.597 3.619 10 0 IHAERN COc1ccccc1NC(=O)N1CCC(c2ccn3ncc(C(=O)N4CCCC4)c3c2)CC1 ZINC000064611895 556403084 /nfs/dbraw/zinc/40/30/84/556403084.db2.gz YIYKIHKUSJPUTI-UHFFFAOYSA-N 0 0 447.539 3.990 10 0 IHAERN COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(C(=O)[C@@H](O)c1ccccc1)CC2 ZINC000015063943 556491469 /nfs/dbraw/zinc/49/14/69/556491469.db2.gz IQOZRSGACLCROZ-SANMLTNESA-N 0 0 444.531 3.885 10 0 IHAERN COc1ccc(Nc2ncc3c(n2)CCN(Cc2cccc(OC)c2OC)C3)c(OC)c1 ZINC000015778939 556551213 /nfs/dbraw/zinc/55/12/13/556551213.db2.gz KVHUXUPCZPWFQE-UHFFFAOYSA-N 0 0 436.512 3.813 10 0 IHAERN CCC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)[C@H](C)CC ZINC000036071212 556592281 /nfs/dbraw/zinc/59/22/81/556592281.db2.gz ZOYQNWLDANSGPP-HXUWFJFHSA-N 0 0 437.588 3.528 10 0 IHAERN Cc1ccc(NC(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)C[C@@H]2CCCO2)cc1C ZINC000033786988 556635162 /nfs/dbraw/zinc/63/51/62/556635162.db2.gz WQMRQCLLCIYIJV-NRFANRHFSA-N 0 0 432.542 3.855 10 0 IHAERN CO[C@@H](c1ccc2c(c1)CN(C(=O)CSc1nncn1C)CCO2)C1CCCCC1 ZINC000011815635 556658047 /nfs/dbraw/zinc/65/80/47/556658047.db2.gz OIFARFYGGGCLTQ-OAQYLSRUSA-N 0 0 430.574 3.596 10 0 IHAERN CCc1nc([C@H](C)CC)nc(N2CCN(S(=O)(=O)CC)CC2)c1Cc1ccc(F)cc1 ZINC000096316947 557198781 /nfs/dbraw/zinc/19/87/81/557198781.db2.gz WHLIYHQXZHMZFU-QGZVFWFLSA-N 0 0 448.608 3.754 10 0 IHAERN Cc1ccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]23)cc1 ZINC000103594690 557459207 /nfs/dbraw/zinc/45/92/07/557459207.db2.gz MAEYKCMCBIYDLN-VKDGWMQASA-N 0 0 440.927 3.968 10 0 IHAERN C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000015709066 560096371 /nfs/dbraw/zinc/09/63/71/560096371.db2.gz JCTXGHKPVHJPJS-GBMAJYDNSA-N 0 0 445.629 3.803 10 0 biogenic IHAERN CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccc(OC)cc3)oc2C)CC1 ZINC000015935636 563018727 /nfs/dbraw/zinc/01/87/27/563018727.db2.gz JUMQYQVQCVLIDX-UHFFFAOYSA-N 0 0 447.557 3.629 10 0 IHAERN CCCN(C)c1nc(SCc2ccc(C(=O)N3CCN(C)CC3)cc2)nc(C)c1C ZINC000006765302 568978775 /nfs/dbraw/zinc/97/87/75/568978775.db2.gz WHGRPCXDQLFXIY-UHFFFAOYSA-N 0 0 427.618 3.620 10 0 IHAERN Cc1ccc(C(=O)N2CCN([C@H](C(=O)NCc3cccc(C)c3)C3CCCC3)CC2)cc1 ZINC000036255258 568985068 /nfs/dbraw/zinc/98/50/68/568985068.db2.gz CPKIFZYYSZDAGJ-VWLOTQADSA-N 0 0 433.596 3.936 10 0 IHAERN CC(C)CC(=O)N(CCCN1CCOCC1)CCc1nc(-c2cccc(Cl)c2)no1 ZINC000037380975 569192024 /nfs/dbraw/zinc/19/20/24/569192024.db2.gz CKPOBAROTHOIKY-UHFFFAOYSA-N 0 0 434.968 3.530 10 0 IHAERN Cc1csc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)n1 ZINC000009610815 569552625 /nfs/dbraw/zinc/55/26/25/569552625.db2.gz FAKNPHOVZZKZGS-HNNXBMFYSA-N 0 0 438.600 3.701 10 0 IHAERN O=C(c1ccc(F)cc1)N1CCN([C@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 ZINC000036250487 569586808 /nfs/dbraw/zinc/58/68/08/569586808.db2.gz PCUOXWFJZKQVRM-VWLOTQADSA-N 0 0 449.570 3.727 10 0 IHAERN Cc1nc(N2CCC(C(=O)NCc3nc4c(s3)CCCC4)CC2)nc2ccc(F)cc12 ZINC000011788308 132339843 /nfs/dbraw/zinc/33/98/43/132339843.db2.gz RAYMZMGXTMMOPP-UHFFFAOYSA-N 0 0 439.560 3.945 10 0 IHAERN CCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(Cc2cccc(F)c2)C(=O)C2CC2)c1 ZINC000035947487 520538301 /nfs/dbraw/zinc/53/83/01/520538301.db2.gz UGUMUSLJQQOLOA-UHFFFAOYSA-N 0 0 447.576 3.982 10 0 IHAERN CCC[C@]1(C2CCN(C(=O)CCC3CCCCC3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O ZINC000012100296 521314122 /nfs/dbraw/zinc/31/41/22/521314122.db2.gz SNYFOTAOSPEPHK-PXDATVDWSA-N 0 0 447.620 3.855 10 0 IHAERN CCOC(=O)c1c(C)c(C(=O)[C@@H](C)N(C)S(=O)(=O)c2ccc(C)cc2)c(C)n1CC ZINC000036027550 521387758 /nfs/dbraw/zinc/38/77/58/521387758.db2.gz MMYLNSBODPABRB-QGZVFWFLSA-N 0 0 434.558 3.502 10 0 IHAERN CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccc3ccccc23)cc1 ZINC000033415137 521986363 /nfs/dbraw/zinc/98/63/63/521986363.db2.gz VCWVCOLGAPJXLL-GDNBJRDFSA-N 0 0 439.562 3.617 10 0 IHAERN COCCCn1c2nn(CN3CCC[C@@H]4CCCC[C@@H]43)c(=S)n2c2ccccc2c1=O ZINC000012551034 523501158 /nfs/dbraw/zinc/50/11/58/523501158.db2.gz QSKJGMVHFGKYON-HKUYNNGSSA-N 0 0 441.601 3.829 10 0 IHAERN COCCCn1c2nn(CN3CCC[C@H]4CCCC[C@@H]43)c(=S)n2c2ccccc2c1=O ZINC000012551037 523501623 /nfs/dbraw/zinc/50/16/23/523501623.db2.gz QSKJGMVHFGKYON-MJGOQNOKSA-N 0 0 441.601 3.829 10 0 IHAERN CN(C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)C(C1CC1)C1CC1 ZINC000012135011 523848539 /nfs/dbraw/zinc/84/85/39/523848539.db2.gz CFAIWUJQBSOZDA-HSZRJFAPSA-N 0 0 448.485 3.902 10 0 IHAERN COc1ccc(CC(=O)Nc2ccc3c(c2)CN(CCc2ccc(F)cc2)C(=O)CO3)cc1 ZINC000035909456 523909952 /nfs/dbraw/zinc/90/99/52/523909952.db2.gz CVKLPZZXAHUIGS-UHFFFAOYSA-N 0 0 448.494 3.979 10 0 IHAERN Cc1c(C(=O)N(C)CCc2ccccc2)cnn1-c1nccc(-c2ccc3c(c2)OCO3)n1 ZINC000012338024 525556983 /nfs/dbraw/zinc/55/69/83/525556983.db2.gz YDOYMFFHUMMPRI-UHFFFAOYSA-N 0 0 441.491 3.681 10 0 IHAERN Cc1ccc(-n2ncc3c2nc(C)nc3N2CCCN(C(=O)c3cccs3)CC2)cc1 ZINC000036002001 525933941 /nfs/dbraw/zinc/93/39/41/525933941.db2.gz GLUPVEWKRSRQAC-UHFFFAOYSA-N 0 0 432.553 3.846 10 0 IHAERN O=C(Cc1cccs1)N1C[C@@H](c2ccccc2)C[C@H](C(=O)NCCc2ccccn2)C1 ZINC000034738273 527301330 /nfs/dbraw/zinc/30/13/30/527301330.db2.gz MBCXCAIXWSHVOY-SFTDATJTSA-N 0 0 433.577 3.677 10 0 IHAERN O=C(Nc1cccnc1)c1nnc(N2CCN(c3ccccc3F)CC2)c2ccccc21 ZINC000034837487 527444521 /nfs/dbraw/zinc/44/45/21/527444521.db2.gz SKRRRCSTHRSJEL-UHFFFAOYSA-N 0 0 428.471 3.743 10 0 IHAERN OC1CCN(Cc2nnn(-c3ccc(Cl)c(C(F)(F)F)c3)c2-c2ccncc2)CC1 ZINC000057345576 527516807 /nfs/dbraw/zinc/51/68/07/527516807.db2.gz CWBBPCZPZIHBHM-UHFFFAOYSA-N 0 0 437.853 3.958 10 0 IHAERN CCOc1ccc2nc(N3CCC(C)CC3)c(C=C3C(=O)NC(=S)N3C(C)=O)cc2c1 ZINC000002589540 535442111 /nfs/dbraw/zinc/44/21/11/535442111.db2.gz QBWOXTDFPNKZDG-DEDYPNTBSA-N 0 0 438.553 3.885 10 0 IHAERN O=C(CCS(=O)(=O)c1cccc2nsnc21)NC(c1ccccc1)c1ccccc1 ZINC000003665207 555944850 /nfs/dbraw/zinc/94/48/50/555944850.db2.gz JWHKCGYKBFHGHB-UHFFFAOYSA-N 0 0 437.546 3.761 10 0 IHAERN CC[C@@H](C)NC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 ZINC000003958275 555951772 /nfs/dbraw/zinc/95/17/72/555951772.db2.gz DWBQWYOYMFYVRN-YKAGIRRDSA-N 0 0 426.513 3.538 10 0 IHAERN COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)c2cncs2)C3)cc1 ZINC000012154645 556402691 /nfs/dbraw/zinc/40/26/91/556402691.db2.gz WIUSJNFSAQFQIB-INIZCTEOSA-N 0 0 428.897 3.984 10 0 IHAERN O=C(Nc1cccc(Cl)c1F)[C@@H]1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CC2)C1 ZINC000065195540 556415984 /nfs/dbraw/zinc/41/59/84/556415984.db2.gz UIZMYSJAEZNZJF-OAHLLOKOSA-N 0 0 441.890 3.770 10 0 IHAERN C[C@@H]1[C@@H](c2ccccc2)OCCN1C(=O)CCC(=O)N1CCO[C@@H](c2ccccc2)[C@@H]1C ZINC000013467626 556507206 /nfs/dbraw/zinc/50/72/06/556507206.db2.gz TVNQPXYDUXKBNI-CVFFRKHJSA-N 0 0 436.552 3.744 10 0 IHAERN CCCCN(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)CC ZINC000036071254 556592188 /nfs/dbraw/zinc/59/21/88/556592188.db2.gz SHASIAOCVMQUHL-UHFFFAOYSA-N 0 0 437.588 3.529 10 0 IHAERN Cc1ccc(-n2nc(OCC(=O)Nc3ccc(Br)cc3C)ccc2=O)cc1C ZINC000033125153 556866328 /nfs/dbraw/zinc/86/63/28/556866328.db2.gz JCMKVDQNFCJGAS-UHFFFAOYSA-N 0 0 442.313 3.938 10 0 IHAERN CCN1c2ncc(CCOc3cc[n+]([O-])c4ccccc34)cc2C(=O)N(C)c2cccnc21 ZINC000000593585 562918467 /nfs/dbraw/zinc/91/84/67/562918467.db2.gz BEMBRAMZGVDPMH-UHFFFAOYSA-N 0 0 441.491 3.633 10 0 IHAERN Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)o1 ZINC000008680529 562961538 /nfs/dbraw/zinc/96/15/38/562961538.db2.gz DDLJZFAOSJTJLL-MRXNPFEDSA-N 0 0 441.505 3.824 10 0 IHAERN CCn1ccc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc43)cc2)n1 ZINC000035970207 563090490 /nfs/dbraw/zinc/09/04/90/563090490.db2.gz WWSUCZQRKHASNA-UHFFFAOYSA-N 0 0 433.468 3.837 10 0 IHAERN COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccncc2)cc1 ZINC000060162251 563147009 /nfs/dbraw/zinc/14/70/09/563147009.db2.gz ZQYLIBKXJGEDJU-JOCHJYFZSA-N 0 0 434.492 3.926 10 0 IHAERN CC(=O)Nc1cnc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C(=O)[O-])c1 ZINC000064978582 569077965 /nfs/dbraw/zinc/07/79/65/569077965.db2.gz OARNIHRUGVYQIO-UHFFFAOYSA-N 0 0 430.508 3.650 10 0 IHAERN CC(C)(C)N1C[C@@H](C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)CC1=O ZINC000048524365 569257997 /nfs/dbraw/zinc/25/79/97/569257997.db2.gz WQCJIZYDEPSICY-DCBSDEPNSA-N 0 0 425.445 3.966 10 0 IHAERN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c2c(ccc1Br)OCO2 ZINC000048545606 569258164 /nfs/dbraw/zinc/25/81/64/569258164.db2.gz MKEANKGFZYCVRK-SFHVURJKSA-N 0 0 448.313 3.955 10 0 IHAERN CCOC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@H]1C1(C(=O)OC)CCCCC1 ZINC000002484863 569405058 /nfs/dbraw/zinc/40/50/58/569405058.db2.gz WYWZTCBLYKEYKC-HZPDHXFCSA-N 0 0 439.302 3.755 10 0 IHAERN COCCn1cnc2sc(C(=O)Nc3ccc(Br)cc3C)c(C)c2c1=O ZINC000002924686 569425497 /nfs/dbraw/zinc/42/54/97/569425497.db2.gz SZHUPCGQZXBEBO-UHFFFAOYSA-N 0 0 436.331 3.736 10 0 IHAERN COC(=O)COc1cc(-c2ccc(OC)cc2)nc2ccc(NC(=O)C(F)(F)F)cc21 ZINC000033278311 569587414 /nfs/dbraw/zinc/58/74/14/569587414.db2.gz KNNYRNDYHNLANI-UHFFFAOYSA-N 0 0 434.370 3.963 10 0 IHAERN CC(C)CC(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)c(C(=O)N2CCCC2)c1 ZINC000035993069 519605592 /nfs/dbraw/zinc/60/55/92/519605592.db2.gz QWVPBLZOPZONEJ-UHFFFAOYSA-N 0 0 442.604 3.602 10 0 IHAERN CCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(Cc2cccc(F)c2)C(=O)CC)c1 ZINC000036016183 520538686 /nfs/dbraw/zinc/53/86/86/520538686.db2.gz PFAPFCCJADNANY-UHFFFAOYSA-N 0 0 435.565 3.982 10 0 IHAERN CN1C(=O)C[C@@](CC(=O)N2CCC3(C=Cc4ccccc43)CC2)(c2ccccc2Cl)C1=O ZINC000015006568 523704151 /nfs/dbraw/zinc/70/41/51/523704151.db2.gz NDOUIVLNIUWVRB-AREMUKBSSA-N 0 0 448.950 3.944 10 0 IHAERN CC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)N(C)C ZINC000035770293 523941782 /nfs/dbraw/zinc/94/17/82/523941782.db2.gz AIAAWAMBKUPUEG-HNNXBMFYSA-N 0 0 438.521 3.884 10 0 IHAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@H](CNC(=O)c2cc(C)n(C)n2)C3)c1 ZINC000012131886 524792550 /nfs/dbraw/zinc/79/25/50/524792550.db2.gz NMERGSNPRDAKSM-KRWDZBQOSA-N 0 0 441.915 3.800 10 0 IHAERN C[C@](O)(CCn1cccn1)c1ccc2c(c1)CN(C(=O)c1c[nH]c3ccccc13)CCO2 ZINC000011996520 525166425 /nfs/dbraw/zinc/16/64/25/525166425.db2.gz NBWYSQXPLPNGSB-VWLOTQADSA-N 0 0 430.508 3.697 10 0 IHAERN Cc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1nccc(-c2cccs2)n1 ZINC000011910782 525585317 /nfs/dbraw/zinc/58/53/17/525585317.db2.gz OIHACBMYBAVHQI-UHFFFAOYSA-N 0 0 430.537 3.662 10 0 IHAERN COc1cccc(CNc2ncc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)n2)c1 ZINC000015942483 526046101 /nfs/dbraw/zinc/04/61/01/526046101.db2.gz OSICQNATHWMHMF-UHFFFAOYSA-N 0 0 438.484 3.684 10 0 IHAERN COc1cccc(CNc2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)n2)c1 ZINC000021638845 526046486 /nfs/dbraw/zinc/04/64/86/526046486.db2.gz MOODTYAXLIHQFW-UHFFFAOYSA-N 0 0 435.503 3.507 10 0 IHAERN Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 ZINC000012125235 526101852 /nfs/dbraw/zinc/10/18/52/526101852.db2.gz QOSFIYYHBIALKD-QZTJIDSGSA-N 0 0 441.553 3.805 10 0 IHAERN Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 ZINC000012125251 526101984 /nfs/dbraw/zinc/10/19/84/526101984.db2.gz QOSFIYYHBIALKD-ROUUACIJSA-N 0 0 441.553 3.805 10 0 IHAERN COc1cccc(N2CCN(C(=O)c3ccc(CN4CCCn5nc(C)cc54)cc3)CC2)c1 ZINC000020995984 526149890 /nfs/dbraw/zinc/14/98/90/526149890.db2.gz IEEXJUSTHLAUIO-UHFFFAOYSA-N 0 0 445.567 3.573 10 0 IHAERN Cc1ccc(C)c(-c2cc(C(=O)N(CCC(=O)N3CCCCC3)C[C@H]3CCCO3)no2)c1 ZINC000036015552 526255395 /nfs/dbraw/zinc/25/53/95/526255395.db2.gz DXHYFBIQKHQGFF-HXUWFJFHSA-N 0 0 439.556 3.982 10 0 IHAERN O=C(NCCc1ccccc1)c1ccc2c(=O)[nH]c3c(-c4ccc(F)cc4)nnn3c2c1 ZINC000021867535 526426304 /nfs/dbraw/zinc/42/63/04/526426304.db2.gz ZGJNJUHOLYBGKN-UHFFFAOYSA-N 0 0 427.439 3.762 10 0 IHAERN O=C1c2ccccc2N[C@@H](c2cnn(-c3ccccc3)n2)N1Cc1ccc2c(c1)OCO2 ZINC000012549148 527134749 /nfs/dbraw/zinc/13/47/49/527134749.db2.gz PTYBBKOHUOAPFB-HSZRJFAPSA-N 0 0 425.448 3.763 10 0 IHAERN CCOc1ccccc1CN1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)N1CCOCC1 ZINC000011880965 556372869 /nfs/dbraw/zinc/37/28/69/556372869.db2.gz OHGZCJBXFZCMNM-YADHBBJMSA-N 0 0 444.572 3.818 10 0 IHAERN CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000253537486 556697975 /nfs/dbraw/zinc/69/79/75/556697975.db2.gz FPDXMWHJGOCDQJ-ILLUSXNSSA-N 0 0 436.633 3.927 10 0 IHAERN CCOc1cc(CNC(=O)C2CCN(c3nccc(C)n3)CC2)cc(OCC)c1OCC ZINC000065001427 556830321 /nfs/dbraw/zinc/83/03/21/556830321.db2.gz JAZUSHSJMAOHOW-UHFFFAOYSA-N 0 0 442.560 3.514 10 0 IHAERN CCn1c2ccccc2n(Cc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)c(=O)c1=O ZINC000033272565 557052212 /nfs/dbraw/zinc/05/22/12/557052212.db2.gz XJKTZLJQXKAKCS-GOSISDBHSA-N 0 0 427.504 3.722 10 0 IHAERN O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)NCCc2ccccc2)ccc1F ZINC000003023343 557841769 /nfs/dbraw/zinc/84/17/69/557841769.db2.gz YTEPBXQPDFTBDV-UHFFFAOYSA-N 0 0 434.439 3.877 10 0 IHAERN O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nnc(-c2ccccc2)o1 ZINC000003243551 562933285 /nfs/dbraw/zinc/93/32/85/562933285.db2.gz CSWCUXZYABCAOZ-UHFFFAOYSA-N 0 0 425.510 3.727 10 0 aggregator IHAERN C[C@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3cccnc32)C1 ZINC000006577624 562947755 /nfs/dbraw/zinc/94/77/55/562947755.db2.gz CPDGBXBCJKVPOA-PXNSSMCTSA-N 0 0 435.549 3.613 10 0 IHAERN C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2ncnc3N)C1 ZINC000096167577 563195213 /nfs/dbraw/zinc/19/52/13/563195213.db2.gz CLXHRDKUVCHURW-QGZVFWFLSA-N 0 0 426.480 3.827 10 0 IHAERN CCCNC(=O)N[C@H](C)[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1cccc(OC)c1 ZINC000036043238 568944227 /nfs/dbraw/zinc/94/42/27/568944227.db2.gz BSIUWBZADPXBNE-OSPHWJPCSA-N 0 0 441.572 3.910 10 0 IHAERN CCCSCCCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1 ZINC000064972246 569076928 /nfs/dbraw/zinc/07/69/28/569076928.db2.gz AKMCNRVXCMLIHV-JOCHJYFZSA-N 0 0 446.638 3.760 10 0 IHAERN O=C(c1ccc2c(c1)CC(=O)N2Cc1ccccc1)N1CCN(c2ccccc2F)CC1 ZINC000065210754 569116333 /nfs/dbraw/zinc/11/63/33/569116333.db2.gz LZBBYVRGAFMJST-UHFFFAOYSA-N 0 0 429.495 3.877 10 0 IHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NC1CCCCCC1 ZINC000009831257 569298119 /nfs/dbraw/zinc/29/81/19/569298119.db2.gz UEYDCBRYFJDIEV-UHFFFAOYSA-N 0 0 443.551 3.864 10 0 IHAERN Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)C[C@H]2C)c1 ZINC000245261332 569501645 /nfs/dbraw/zinc/50/16/45/569501645.db2.gz PQBOBTXWUKLPBE-CTUHWIOQSA-N 0 0 443.547 3.802 10 0 IHAERN C[C@@H](C(=O)N1CCOCC1)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1 ZINC000033116011 569587319 /nfs/dbraw/zinc/58/73/19/569587319.db2.gz SJJAUGHNLFQPKY-GOSISDBHSA-N 0 0 447.535 3.842 10 0 IHAERN CCC(CC)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1 ZINC000003841294 291366232 /nfs/dbraw/zinc/36/62/32/291366232.db2.gz FIUCEEBVXWHODJ-PXNSSMCTSA-N 0 0 425.554 3.893 10 0 IHAERN Cc1ccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCCCC2)C(=O)C(C)(C)O3)cc1 ZINC000001342419 132242816 /nfs/dbraw/zinc/24/28/16/132242816.db2.gz LAKLCGDHFUDHNP-UHFFFAOYSA-N 0 0 435.524 3.764 10 0 IHAERN CCCNC(=O)Cc1csc2nc(C)c(-c3cc(C)n(-c4ccc(C)cc4)n3)c(=O)n12 ZINC000035911588 519881848 /nfs/dbraw/zinc/88/18/48/519881848.db2.gz ZKPZXSMQNHJJTM-UHFFFAOYSA-N 0 0 435.553 3.603 10 0 IHAERN CCOC(=O)c1c(C)c(C(=O)CN(C(C)C)S(=O)(=O)c2ccccc2)c(C)n1CC ZINC000035992734 521386356 /nfs/dbraw/zinc/38/63/56/521386356.db2.gz MILUEFULQRVYAO-UHFFFAOYSA-N 0 0 434.558 3.584 10 0 IHAERN CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1[nH]c(C)cc1C)CC2 ZINC000014742223 521604778 /nfs/dbraw/zinc/60/47/78/521604778.db2.gz SNYPWHTYRVDWBP-UHFFFAOYSA-N 0 0 434.540 3.836 10 0 IHAERN COCCCN(CC(=O)N1CCS[C@@H]1c1ccc(OC)cc1)Cc1ccccc1F ZINC000035843563 523237413 /nfs/dbraw/zinc/23/74/13/523237413.db2.gz UTCQBELQLOZHEI-HSZRJFAPSA-N 0 0 432.561 3.947 10 0 IHAERN CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cnsn2)CC1 ZINC000012217951 523951491 /nfs/dbraw/zinc/95/14/91/523951491.db2.gz FZZIAEJLSXWAIJ-LJQANCHMSA-N 0 0 440.594 3.835 10 0 IHAERN Cc1cc(C)c(-c2cc(C(=O)N3CCCC[C@H]3C(=O)NCc3ccccn3)no2)c(C)c1 ZINC000036015019 524210578 /nfs/dbraw/zinc/21/05/78/524210578.db2.gz QYOOEPRGWUTCMZ-NRFANRHFSA-N 0 0 432.524 3.973 10 0 IHAERN COc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(OC)c(Cl)c4)o3)CC2=O)cc1 ZINC000033114960 524449247 /nfs/dbraw/zinc/44/92/47/524449247.db2.gz RWVBHGLYJZKRBM-CYBMUJFWSA-N 0 0 442.859 3.513 10 0 IHAERN Cc1cc(CN(C)C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)on1 ZINC000011909586 524647382 /nfs/dbraw/zinc/64/73/82/524647382.db2.gz PLFUOLHTVQPKSN-QHCPKHFHSA-N 0 0 443.931 3.624 10 0 IHAERN C[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2)C1 ZINC000012531562 525376214 /nfs/dbraw/zinc/37/62/14/525376214.db2.gz GOEGXXAJMCNPIY-CALCHBBNSA-N 0 0 447.564 3.630 10 0 IHAERN Cc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NCCc4cccs4)cc23)cc1 ZINC000021352086 525868249 /nfs/dbraw/zinc/86/82/49/525868249.db2.gz UFTAXJHSLOVLJN-UHFFFAOYSA-N 0 0 429.505 3.993 10 0 IHAERN CSc1ccc(C[C@@]2(CCC(=O)N(C)Cc3ccc4nccnc4c3)CCC(=O)N2)cc1 ZINC000012283720 526009295 /nfs/dbraw/zinc/00/92/95/526009295.db2.gz QPRSCXRTDMOEAB-VWLOTQADSA-N 0 0 448.592 3.982 10 0 IHAERN N=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)C(=O)N1c1nonc1N ZINC000020530654 526839963 /nfs/dbraw/zinc/83/99/63/526839963.db2.gz OKNAEBPCYYVRHD-GMNUZNGISA-N 0 0 435.494 3.622 10 0 IHAERN O=C(c1cn[nH]c1)N1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000012245569 526868855 /nfs/dbraw/zinc/86/88/55/526868855.db2.gz CDNDKFYHFUPOIB-DEOSSOPVSA-N 0 0 443.551 3.573 10 0 IHAERN O=C(C[C@@H](c1cccc(F)c1)n1cccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020998191 527098281 /nfs/dbraw/zinc/09/82/81/527098281.db2.gz MAUFTECHGZFPCO-QFIPXVFZSA-N 0 0 435.499 3.680 10 0 IHAERN Cc1nn(-c2ccccc2)c2nc(C3CC3)nc(N3CCN(C(=O)c4ccco4)CC3)c12 ZINC000035990328 527555373 /nfs/dbraw/zinc/55/53/73/527555373.db2.gz UIJQLQZDYXMMOP-UHFFFAOYSA-N 0 0 428.496 3.557 10 0 IHAERN O=C(Cc1c2[nH]cccc-2c(=O)n1-c1ccccc1)N1CCN(c2ccccc2F)CC1 ZINC000065307539 556755430 /nfs/dbraw/zinc/75/54/30/556755430.db2.gz HPIRLSSYGQUXCC-JOCHJYFZSA-N 0 0 430.483 3.661 10 0 IHAERN COC(=O)c1sc2nc(CN3CCOCC3)ccc2c1NC(=O)c1cccc(Cl)c1 ZINC000019839068 556929189 /nfs/dbraw/zinc/92/91/89/556929189.db2.gz KDKJQCXNGNVUDE-UHFFFAOYSA-N 0 0 445.928 3.821 10 0 IHAERN Cc1cc(C)c(C(=O)N2CCN(c3nccc(-c4ccc5c(c4)OCO5)n3)CC2)c(C)c1 ZINC000023336028 557348537 /nfs/dbraw/zinc/34/85/37/557348537.db2.gz PNTMNWXVUCJAQH-UHFFFAOYSA-N 0 0 430.508 3.760 10 0 IHAERN CC[C@H](C)c1nc(C)c(Cc2cc(C)ccc2C)c(N2CCN(S(C)(=O)=O)CC2)n1 ZINC000096316971 557779149 /nfs/dbraw/zinc/77/91/49/557779149.db2.gz ZRURZMDPSSNSSY-KRWDZBQOSA-N 0 0 430.618 3.588 10 0 IHAERN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@]5(O)C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@H](C)CO2 ZINC000008234219 560207798 /nfs/dbraw/zinc/20/77/98/560207798.db2.gz ZUAUXYWVXMTADI-ZRUUGFNHSA-N 0 0 448.644 3.880 10 0 in-vitro IHAERN C[C@@H]1Cc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc2N1S(C)(=O)=O ZINC000001365912 562921407 /nfs/dbraw/zinc/92/14/07/562921407.db2.gz WURKMBQZYDWJSK-CQSZACIVSA-N 0 0 427.551 3.702 10 0 aggregator IHAERN CC(=O)N1CCc2c(sc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2C(N)=O)C1 ZINC000011883052 562979713 /nfs/dbraw/zinc/97/97/13/562979713.db2.gz BMQYJFYMLMEPNW-UHFFFAOYSA-N 0 0 435.505 3.796 10 0 IHAERN CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O ZINC000013120951 562984676 /nfs/dbraw/zinc/98/46/76/562984676.db2.gz CETQMBVRLQGUGL-JOCHJYFZSA-N 0 0 432.451 3.991 10 0 IHAERN COc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3cnc(N4CCOCC4)s3)C2)cc1C ZINC000019225211 563022577 /nfs/dbraw/zinc/02/25/77/563022577.db2.gz MWYPTHZYNVYHFI-GOSISDBHSA-N 0 0 429.586 3.700 10 0 IHAERN CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4OC)c(C)c23)c1 ZINC000072177228 563165937 /nfs/dbraw/zinc/16/59/37/563165937.db2.gz JKJOBUYOPYVAEU-UHFFFAOYSA-N 0 0 429.480 3.689 10 0 IHAERN COCCCN(Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C(=O)c1ccco1 ZINC000036249241 568983238 /nfs/dbraw/zinc/98/32/38/568983238.db2.gz FXRKWJFOAHWPMK-UHFFFAOYSA-N 0 0 443.475 3.589 10 0 IHAERN COc1ccc([C@@H]2c3cc4c(cc3O[C@]3(O)CC(C)(C)CC(=O)[C@@H]23)OCO4)c(OC)c1 ZINC000003053354 569256535 /nfs/dbraw/zinc/25/65/35/569256535.db2.gz DKRAAFFQUDYKKZ-AOHZBQACSA-N 0 0 426.465 3.651 10 0 IHAERN O=C([O-])c1cc(NC(=O)c2ccccc2Cl)cnc1N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000064978918 569262957 /nfs/dbraw/zinc/26/29/57/569262957.db2.gz AJPZWZFSTCAJCO-MRXNPFEDSA-N 0 0 442.947 3.998 10 0 IHAERN Cc1nn(CC(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2c2ccccn2)c(=O)c2ccccc12 ZINC000019745896 569328381 /nfs/dbraw/zinc/32/83/81/569328381.db2.gz NOECDSJFQSZHFU-SANMLTNESA-N 0 0 449.514 3.756 10 0 IHAERN CC[C@H](C)c1cc(C(=O)NC[C@@H](CCSC)NC(=O)c2cc([C@@H](C)CC)no2)on1 ZINC000095993368 569378513 /nfs/dbraw/zinc/37/85/13/569378513.db2.gz JJMJNXZCLLXAIP-SOUVJXGZSA-N 0 0 436.578 3.971 10 0 IHAERN COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NC(C)=O)cc1 ZINC000012531583 291371053 /nfs/dbraw/zinc/37/10/53/291371053.db2.gz OSLOOCLKQSLNSN-NBMBROAQSA-N 0 0 430.589 3.564 10 0 IHAERN Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)n2)cc1 ZINC000002941022 132259334 /nfs/dbraw/zinc/25/93/34/132259334.db2.gz CVYNROFAIGVRGP-NRFANRHFSA-N 0 0 430.552 3.655 10 0 IHAERN CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)Nc3ccccc3)cc12 ZINC000020617781 519718937 /nfs/dbraw/zinc/71/89/37/519718937.db2.gz IQDWAZPGMGYTLJ-UHFFFAOYSA-N 0 0 438.534 3.962 10 0 IHAERN CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1cccs1)[C@@H](C(=O)N1CCCCC1)C2 ZINC000065167021 521220085 /nfs/dbraw/zinc/22/00/85/521220085.db2.gz VPJZFTOUUXMMQR-LJQANCHMSA-N 0 0 425.554 3.676 10 0 IHAERN CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@H](O)C2=C1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2 ZINC000035644641 521275249 /nfs/dbraw/zinc/27/52/49/521275249.db2.gz PHYROLUQFDDXMM-LDTLXGEBSA-N 0 0 434.573 3.701 10 0 in-vitro IHAERN COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(N[C@@H]3CCSC3)cnc2n1C ZINC000014543514 521765536 /nfs/dbraw/zinc/76/55/36/521765536.db2.gz TWOLRSUXXYOUDU-MRXNPFEDSA-N 0 0 438.553 3.849 10 0 IHAERN COCC(=O)Nc1cccc(-c2nc(CNC(=O)c3c(F)ccc(F)c3F)c(C)o2)c1 ZINC000014881919 522787506 /nfs/dbraw/zinc/78/75/06/522787506.db2.gz WVBVJGZLRTUWGK-UHFFFAOYSA-N 0 0 433.386 3.582 10 0 IHAERN COc1ccc(CN(Cc2cccnc2)C(=O)C[C@H]2NC(=O)c3ccccc32)cc1OC ZINC000014882378 524014211 /nfs/dbraw/zinc/01/42/11/524014211.db2.gz CBKDAKZUIQJJQC-OAQYLSRUSA-N 0 0 431.492 3.502 10 0 IHAERN COc1ccc(Cl)cc1NC(=O)NCCn1cnc2cc(C(=O)N3CCCC3)ccc21 ZINC000021728574 524235199 /nfs/dbraw/zinc/23/51/99/524235199.db2.gz SQQAHJFJEJJNNZ-UHFFFAOYSA-N 0 0 441.919 3.756 10 0 IHAERN COc1ccc(OC)c(-c2c[nH]c(-c3cccc(CNC(=O)C(C)(C)OC(C)=O)c3)n2)c1 ZINC000023334061 524793283 /nfs/dbraw/zinc/79/32/83/524793283.db2.gz DOLGWSZIGCOVSB-UHFFFAOYSA-N 0 0 437.496 3.719 10 0 IHAERN COc1ccc([C@@]2(CC(=O)N(C)Cc3ccsc3)CC(=O)N(C3CCCC3)C2=O)cc1 ZINC000012154897 525285360 /nfs/dbraw/zinc/28/53/60/525285360.db2.gz BMWBALQXKBEAJB-XMMPIXPASA-N 0 0 440.565 3.745 10 0 IHAERN COc1cccc(CN2C[C@H](C(=O)N3CCc4[nH]c5c(cccc5C)c4C3)CCC2=O)c1 ZINC000012755643 525957858 /nfs/dbraw/zinc/95/78/58/525957858.db2.gz XKUKKWBYOFQAIN-LJQANCHMSA-N 0 0 431.536 3.808 10 0 IHAERN Cc1cc(C(=O)N2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)no1 ZINC000012372790 526239657 /nfs/dbraw/zinc/23/96/57/526239657.db2.gz REGHUALKPTXMFB-UHFFFAOYSA-N 0 0 431.920 3.992 10 0 IHAERN Cc1nnc(-c2cccc(NC(=O)[C@@H]3CCCCN3C(=O)c3csc(C)n3)c2)s1 ZINC000012386023 526319506 /nfs/dbraw/zinc/31/95/06/526319506.db2.gz BKMWFGCCGVBMQY-KRWDZBQOSA-N 0 0 427.555 3.912 10 0 IHAERN O=C(Nc1cccc(C(=O)N2CCC[C@H]2C(=O)NCc2ccco2)c1)c1ccccc1F ZINC000021661828 527327514 /nfs/dbraw/zinc/32/75/14/527327514.db2.gz KFUVDKPHSYWGJL-NRFANRHFSA-N 0 0 435.455 3.592 10 0 IHAERN CCC(=O)Oc1cccc(C(=O)Nc2cccc(Oc3ccc4c(c3)C(=O)NC4=O)c2)c1 ZINC000009028844 556241697 /nfs/dbraw/zinc/24/16/97/556241697.db2.gz WLUYVPBACMGYCZ-UHFFFAOYSA-N 0 0 430.416 3.930 10 0 IHAERN O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccco1 ZINC000011785030 556352847 /nfs/dbraw/zinc/35/28/47/556352847.db2.gz XOVYVBOKAYSAEN-NQIIRXRSSA-N 0 0 433.537 3.603 10 0 IHAERN CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 ZINC000028617253 556457334 /nfs/dbraw/zinc/45/73/34/556457334.db2.gz FETZWRRBOVUXKQ-SONWIMMPSA-N 0 0 439.508 3.940 10 0 IHAERN Cc1ccc(C)c(C(=O)N2CCC3(C[C@H]3C(=O)Nc3cccc(N4CCNC4=O)c3)CC2)c1 ZINC000014961196 556463776 /nfs/dbraw/zinc/46/37/76/556463776.db2.gz BYBMHKLWWPITJF-QFIPXVFZSA-N 0 0 446.551 3.714 10 0 IHAERN COc1cccc(N2C(=O)c3cc(-c4cccs4)nn3C[C@@]2(C)C(=O)NC(C)(C)C)c1 ZINC000064815838 556503097 /nfs/dbraw/zinc/50/30/97/556503097.db2.gz JZCLZPJVATZBPI-QHCPKHFHSA-N 0 0 438.553 3.954 10 0 IHAERN C[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CCC(=O)N1Cc1ccc(Cl)cc1 ZINC000033434009 556564438 /nfs/dbraw/zinc/56/44/38/556564438.db2.gz KJJPOEQTNATWJV-QHCPKHFHSA-N 0 0 427.932 3.696 10 0 IHAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NC3CCCCCC3)c21 ZINC000002459262 557225623 /nfs/dbraw/zinc/22/56/23/557225623.db2.gz LQVAZWRLUAKQAS-UHFFFAOYSA-N 0 0 441.391 3.749 10 0 IHAERN CCCc1nc2cccnc2n1C1CCN(C(=O)C[C@@H]2c3ccc(OC)cc3NC2=O)CC1 ZINC000102448028 557302118 /nfs/dbraw/zinc/30/21/18/557302118.db2.gz AWHOVYNEYUYORV-LJQANCHMSA-N 0 0 447.539 3.682 10 0 IHAERN CCN(CCCN(CC)c1nc(N)c2cc(OC)c(OC)cc2n1)C(=O)c1ccccc1 ZINC000026566490 563033084 /nfs/dbraw/zinc/03/30/84/563033084.db2.gz PIRRJPAYMBSAAL-UHFFFAOYSA-N 0 0 437.544 3.608 10 0 IHAERN COC(=O)c1c2cc(-c3ccccc3)ncn2c(C(=O)c2ccc(F)cc2)c1C(=O)OC ZINC000032106685 569257560 /nfs/dbraw/zinc/25/75/60/569257560.db2.gz YGTNQFOIPHQEGH-UHFFFAOYSA-N 0 0 432.407 3.945 10 0 IHAERN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c2c(ccc1Br)OCO2 ZINC000048545604 569258210 /nfs/dbraw/zinc/25/82/10/569258210.db2.gz MKEANKGFZYCVRK-GOSISDBHSA-N 0 0 448.313 3.955 10 0 IHAERN CC1(C)OC(=O)C(=Cc2ccc(Nc3ccc(I)cc3)o2)C(=O)O1 ZINC000048546683 569258213 /nfs/dbraw/zinc/25/82/13/569258213.db2.gz QIKMNTOSBPVGRA-UHFFFAOYSA-N 0 0 439.205 3.847 10 0 IHAERN O=C(O[C@@H](COc1ccccc1)Cn1ccnc1)c1ccc(I)cc1 ZINC000038470417 569285014 /nfs/dbraw/zinc/28/50/14/569285014.db2.gz MDOHXSOIUBWTNI-GOSISDBHSA-N 0 0 448.260 3.792 10 0 IHAERN CC(=O)N[C@@H]1Cc2ccccc2N(C(=O)c2csc(-c3cnn(-c4ccccc4)c3)n2)C1 ZINC000095972523 569377471 /nfs/dbraw/zinc/37/74/71/569377471.db2.gz NKLGHJBXGVZPAT-LJQANCHMSA-N 0 0 443.532 3.703 10 0 IHAERN C[C@H](NC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1 ZINC000096931218 569402657 /nfs/dbraw/zinc/40/26/57/569402657.db2.gz AHQNDIRRFNVDOZ-INIZCTEOSA-N 0 0 434.462 3.732 10 0 IHAERN CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C ZINC000009464191 569537611 /nfs/dbraw/zinc/53/76/11/569537611.db2.gz ZALPDTPYVJPLPR-PMACEKPBSA-N 0 0 446.548 3.518 10 0 IHAERN CCOc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc1OC ZINC000015779219 569542783 /nfs/dbraw/zinc/54/27/83/569542783.db2.gz REPGQBJNFLODHD-UHFFFAOYSA-N 0 0 448.523 3.957 10 0 IHAERN Cc1ccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1 ZINC000009941912 569573949 /nfs/dbraw/zinc/57/39/49/569573949.db2.gz MAEYKCMCBIYDLN-XUJKJYMVSA-N 0 0 440.927 3.968 10 0 IHAERN CC(C)(C)c1noc(-c2ccnc(-n3cnc(C(=O)NCc4ccc(F)cc4F)c3)c2)n1 ZINC000071768401 569580679 /nfs/dbraw/zinc/58/06/79/569580679.db2.gz VQJBMNYQJPMLQT-UHFFFAOYSA-N 0 0 438.438 3.823 10 0 IHAERN COc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4nccc5sccc54)C3)CC2)c1 ZINC000033174172 569584584 /nfs/dbraw/zinc/58/45/84/569584584.db2.gz XKDRPQPULRILIP-GOSISDBHSA-N 0 0 436.581 3.870 10 0 IHAERN O=C(c1ccc(F)cc1)N1CCN([C@@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 ZINC000036250486 569586845 /nfs/dbraw/zinc/58/68/45/569586845.db2.gz PCUOXWFJZKQVRM-RUZDIDTESA-N 0 0 449.570 3.727 10 0 IHAERN C[C@H](C(=O)N1CCOCC1)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1 ZINC000033116010 569587352 /nfs/dbraw/zinc/58/73/52/569587352.db2.gz SJJAUGHNLFQPKY-SFHVURJKSA-N 0 0 447.535 3.842 10 0 IHAERN COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2C(C)=CCC(=O)[C@]12C ZINC000252490461 291368335 /nfs/dbraw/zinc/36/83/35/291368335.db2.gz KUCNSNKUGFEHJF-LITAZIQHSA-N 0 0 440.536 3.953 10 0 biogenic IHAERN COc1ccc(C(=O)N2C[C@@H](F)[C@@H](OCc3nc4cc(C(F)(F)F)ccc4[nH]3)C2)cc1 ZINC000096112048 291370868 /nfs/dbraw/zinc/37/08/68/291370868.db2.gz GKUOFARHISUUCP-QAPCUYQASA-N 0 0 437.393 3.970 10 0 biogenic IHAERN O=C(Nc1cccc(C(F)(F)F)c1)N1CC[C@H]2CC(=O)N(CCc3c[nH]cn3)CC[C@H]2C1 ZINC000031153298 291376258 /nfs/dbraw/zinc/37/62/58/291376258.db2.gz CITOXSXDHMWBFL-HOTGVXAUSA-N 0 0 449.477 3.764 10 0 IHAERN Cc1oc(-c2ccc(C)cc2)nc1C[S@](=O)CC(=O)N1CCN(c2ccccc2)CC1 ZINC000008597479 132285534 /nfs/dbraw/zinc/28/55/34/132285534.db2.gz UVEZOJZOARQVDR-WJOKGBTCSA-N 0 0 437.565 3.556 10 0 IHAERN CCOc1cc(CNC(=O)[C@H]2COc3ccc(OC)cc3C2)cc(OCC)c1OCC ZINC000021094806 520705643 /nfs/dbraw/zinc/70/56/43/520705643.db2.gz RGXUQYHTVJVEKQ-GOSISDBHSA-N 0 0 429.513 3.759 10 0 IHAERN CCC(=O)Nc1ccc2c(c1)CN(C(=O)Cc1ccc(C)cc1)[C@@H](C(=O)N1CCCCC1)C2 ZINC000065166990 521219316 /nfs/dbraw/zinc/21/93/16/521219316.db2.gz WODLYFGWGOOGEH-XMMPIXPASA-N 0 0 447.579 3.852 10 0 IHAERN CCOC(=O)c1ccc(NC(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2C)cc1 ZINC000015778392 521517162 /nfs/dbraw/zinc/51/71/62/521517162.db2.gz MUIMQXPZYKHLGF-UHFFFAOYSA-N 0 0 434.452 3.555 10 0 IHAERN CCCn1c2nnc(S[C@H](C)c3nc(-c4ccncc4)no3)n2c2ccccc2c1=O ZINC000012537244 521641906 /nfs/dbraw/zinc/64/19/06/521641906.db2.gz FDKVRSVGHJHZIR-CYBMUJFWSA-N 0 0 433.497 3.753 10 0 IHAERN COc1cc(C(=O)Nc2ccccc2-c2ccccc2)ccc1OCC(=O)N1CCOCC1 ZINC000016044180 522162017 /nfs/dbraw/zinc/16/20/17/522162017.db2.gz ZEDLDKVKTLLENY-UHFFFAOYSA-N 0 0 446.503 3.852 10 0 IHAERN CCn1c(C(=O)N[C@H]2CCCc3ccccc32)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561266 523118554 /nfs/dbraw/zinc/11/85/54/523118554.db2.gz JJXWKRJRFCLURP-FQEVSTJZSA-N 0 0 425.554 3.719 10 0 IHAERN COCCCNC(=O)C1(c2ccc(NC(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000035512421 523313553 /nfs/dbraw/zinc/31/35/53/523313553.db2.gz BVAFMEFOZSGMOR-UHFFFAOYSA-N 0 0 431.330 3.886 10 0 IHAERN COCCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)Cc1ccccc1 ZINC000035765865 523644933 /nfs/dbraw/zinc/64/49/33/523644933.db2.gz DDRFHJIONDVIKC-UHFFFAOYSA-N 0 0 434.536 3.835 10 0 IHAERN CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cnccn2)CC1 ZINC000012451035 523956373 /nfs/dbraw/zinc/95/63/73/523956373.db2.gz GLAGREJTNWMYCC-JOCHJYFZSA-N 0 0 434.565 3.774 10 0 IHAERN COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(C(=O)Cc1ccn(C)c1)CC2 ZINC000012208440 524397694 /nfs/dbraw/zinc/39/76/94/524397694.db2.gz KQQGMPDVVORMSV-UHFFFAOYSA-N 0 0 431.536 3.732 10 0 IHAERN Cc1cc(CN2CCN(CC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)o3)CC2)no1 ZINC000022920318 524694886 /nfs/dbraw/zinc/69/48/86/524694886.db2.gz SKHMCUXLAHPOAT-UHFFFAOYSA-N 0 0 442.947 3.673 10 0 IHAERN Cc1cc(OC[C@@H]2CN(C(=O)[C@H](C)NC(=O)OCc3ccccc3)CCO2)ccc1Cl ZINC000022624884 525374262 /nfs/dbraw/zinc/37/42/62/525374262.db2.gz BJVSZKSFJKEXCF-PXNSSMCTSA-N 0 0 446.931 3.570 10 0 IHAERN Cc1ccc2[nH]c(C(=O)N3CCC4(C[C@@H]4C(=O)NCCCc4ccncc4)CC3)cc2c1 ZINC000011911487 526096470 /nfs/dbraw/zinc/09/64/70/526096470.db2.gz FBZNSEMCBKNDRI-OAQYLSRUSA-N 0 0 430.552 3.863 10 0 IHAERN Cc1ccc(C)c(-c2cc(C(=O)N(CC(=O)NC[C@@H]3CCCO3)Cc3ccccc3)no2)c1 ZINC000036015464 526255442 /nfs/dbraw/zinc/25/54/42/526255442.db2.gz ZBSJSNRYJHIFDR-NRFANRHFSA-N 0 0 447.535 3.896 10 0 IHAERN O=C(c1ccccc1CN1c2ccccc2C(=O)N2CCC[C@@H]2C1=O)N1CCCCCC1 ZINC000035459497 526800712 /nfs/dbraw/zinc/80/07/12/526800712.db2.gz LFXLWTNEUPKKGO-HSZRJFAPSA-N 0 0 431.536 3.854 10 0 IHAERN O=C(Nc1ccc2c(c1)OCO2)c1nnc([C@@H]2CCCN2C(=O)NC2CCCCC2)s1 ZINC000035483438 527291595 /nfs/dbraw/zinc/29/15/95/527291595.db2.gz ZSQOONKAAHNBHX-HNNXBMFYSA-N 0 0 443.529 3.698 10 0 IHAERN CCCc1nc2cccnc2n1C1CCN(C(=O)C[C@H]2c3ccc(OC)cc3NC2=O)CC1 ZINC000012031606 556388892 /nfs/dbraw/zinc/38/88/92/556388892.db2.gz AWHOVYNEYUYORV-IBGZPJMESA-N 0 0 447.539 3.682 10 0 IHAERN COc1ccc(CC(=O)N2CCC(c3nc(C(=O)N4CCCC4)c(C)o3)CC2)c(Cl)c1 ZINC000065232229 556447018 /nfs/dbraw/zinc/44/70/18/556447018.db2.gz GIHOKMKKVGDHES-UHFFFAOYSA-N 0 0 445.947 3.830 10 0 IHAERN O=C(CCN1CCCCCC1=O)N1CCC[C@@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000014971419 556467210 /nfs/dbraw/zinc/46/72/10/556467210.db2.gz XAQCHZQSVKUBDM-HXUWFJFHSA-N 0 0 437.540 3.916 10 0 IHAERN Cc1cc(-c2ccc(C)c(S(=O)(=O)CCC(=O)NCCc3sccc3C)c2)on1 ZINC000064866385 556507151 /nfs/dbraw/zinc/50/71/51/556507151.db2.gz HJZLEUVLJLWXRC-UHFFFAOYSA-N 0 0 432.567 3.851 10 0 IHAERN O[C@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000038599856 556615099 /nfs/dbraw/zinc/61/50/99/556615099.db2.gz IJTAXRQQXZVWQA-ZPJGBUAPSA-N 0 0 448.515 3.989 10 0 in-vitro IHAERN O=C(c1ccccc1Cl)N1CCC(COc2ccccc2C(=O)N2CCOCC2)CC1 ZINC000033310405 557093244 /nfs/dbraw/zinc/09/32/44/557093244.db2.gz YQXSCSRCTYDRLC-UHFFFAOYSA-N 0 0 442.943 3.744 10 0 IHAERN CCN(c1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2 ZINC000002459347 557225819 /nfs/dbraw/zinc/22/58/19/557225819.db2.gz JARODVPXHJKHAY-CYBMUJFWSA-N 0 0 437.359 3.962 10 0 IHAERN CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)n[nH]c1C ZINC000004034366 562940808 /nfs/dbraw/zinc/94/08/08/562940808.db2.gz HBGNROFWFZIUTA-UHFFFAOYSA-N 0 0 442.541 3.568 10 0 IHAERN O=C(CN1CCC(NC(=O)Nc2ccccc2-c2ccccc2)CC1)NCc1ccco1 ZINC000004354456 562943143 /nfs/dbraw/zinc/94/31/43/562943143.db2.gz RHJUVGGSVOQBGO-UHFFFAOYSA-N 0 0 432.524 3.849 10 0 IHAERN CC(C)Cn1c2nnc(CCC(=O)Nc3ccc(F)c(F)c3)n2c2ccccc2c1=O ZINC000008604894 562956423 /nfs/dbraw/zinc/95/64/23/562956423.db2.gz OQUGUGSYLCDCFB-UHFFFAOYSA-N 0 0 425.439 3.550 10 0 IHAERN CCOC(=O)CN1c2ccccc2CC[C@@H](Sc2n[nH]c(-c3ccc(C)cc3)n2)C1=O ZINC000008681102 562961606 /nfs/dbraw/zinc/96/16/06/562961606.db2.gz ZPFPOOIJAQITQP-LJQANCHMSA-N 0 0 436.537 3.783 10 0 IHAERN COc1ccc(-c2noc(N3CCC(C(=O)NCc4ccccc4Cl)CC3)n2)cc1 ZINC000009405535 562970105 /nfs/dbraw/zinc/97/01/05/562970105.db2.gz YCGYILZKIYPSLS-UHFFFAOYSA-N 0 0 426.904 3.931 10 0 IHAERN O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000014693316 563014807 /nfs/dbraw/zinc/01/48/07/563014807.db2.gz JIIQTZKOSQCMOH-FPYGCLRLSA-N 0 0 443.327 3.679 10 0 IHAERN COc1ccc(OC)c(NC(=O)c2c(C)n(-c3cc(OC)ccc3OC)c(C)cc2=O)c1 ZINC000028767216 563064208 /nfs/dbraw/zinc/06/42/08/563064208.db2.gz AWRIZEHFKOYTEE-UHFFFAOYSA-N 0 0 438.480 3.741 10 0 IHAERN CC(C)(CC1Cc2ccccc2C1)[NH2+]C[C@@H](O)COc1cc(CCC(=O)[O-])cc(F)c1F ZINC000030691809 563083128 /nfs/dbraw/zinc/08/31/28/563083128.db2.gz FQJISUPNMFRIFZ-HXUWFJFHSA-N 0 0 447.522 3.895 10 0 investigational IHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC3CCCCCC3)c21 ZINC000004758054 568791567 /nfs/dbraw/zinc/79/15/67/568791567.db2.gz DOMIZNWSZVFNIJ-UHFFFAOYSA-N 0 0 429.380 3.749 10 0 IHAERN O=C(Nc1cccc(Cl)c1F)c1ccc(CN2CCN(C3CCCC3)C(=O)C2=O)cc1 ZINC000065130061 569109060 /nfs/dbraw/zinc/10/90/60/569109060.db2.gz WOCVTMNDVGXFRJ-UHFFFAOYSA-N 0 0 443.906 3.845 10 0 IHAERN CNC(=O)c1c2cc(C3CC3)c([C@@H](CCO)S(C)(=O)=O)cc2oc1-c1ccc(F)cc1 ZINC000040443243 569249245 /nfs/dbraw/zinc/24/92/45/569249245.db2.gz NWEUMYITBAYDTE-HXUWFJFHSA-N 0 0 445.512 3.944 10 0 IHAERN CC(=O)NC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc(F)cc4)c(Cl)c1=O)(C3)C2 ZINC000020177562 569587095 /nfs/dbraw/zinc/58/70/95/569587095.db2.gz QQUIRSZXSGHRQB-BXBLUCELSA-N 0 0 430.911 3.963 10 0 IHAERN COc1c2c(c(C)c3c1C[C@@H]1[C@@]4(C)CCC(=O)O[C@@]4(C(C)(C)O)CC[C@]1(C)O3)COC2=O ZINC000031160803 291369081 /nfs/dbraw/zinc/36/90/81/291369081.db2.gz HXJGKPQYSSUARF-OCFMFRIESA-N 0 0 444.524 3.631 10 0 biogenic IHAERN COc1c2c(c(C)c3c1C[C@@H]1[C@@]4(C)CCC(=O)O[C@]4(C(C)(C)O)CC[C@]1(C)O3)COC2=O ZINC000031160800 291369115 /nfs/dbraw/zinc/36/91/15/291369115.db2.gz HXJGKPQYSSUARF-AMKSYCFISA-N 0 0 444.524 3.631 10 0 biogenic IHAERN CCC[C@@H](C)c1nc2c(cnn2-c2ccccc2)c(N2CCCN(C(=O)NCC)CC2)n1 ZINC000035926096 520674878 /nfs/dbraw/zinc/67/48/78/520674878.db2.gz FQUVWRRIOXQOJH-GOSISDBHSA-N 0 0 435.576 3.961 10 0 IHAERN CCCCNC(=O)[C@H]1CCCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)C1 ZINC000022599614 520676665 /nfs/dbraw/zinc/67/66/65/520676665.db2.gz DSZXOGNNQRADFV-NRFANRHFSA-N 0 0 432.568 3.886 10 0 IHAERN CCC(=O)NC1CCC(Nc2nc(COC)nc3c2cnn3-c2ccccc2Cl)CC1 ZINC000036003064 521170613 /nfs/dbraw/zinc/17/06/13/521170613.db2.gz MSDLSKUPDAQORB-UHFFFAOYSA-N 0 0 442.951 3.865 10 0 IHAERN COc1cc(/C=C/COC(C)=O)cc2c1O[C@H](c1ccc(O)c(OC)c1)[C@H]2COC(C)=O ZINC000040865806 521940995 /nfs/dbraw/zinc/94/09/95/521940995.db2.gz TYXVTGSQLKCKCF-FDTLDTTQSA-N 0 0 442.464 3.766 10 0 biogenic IHAERN COc1ccc(OCc2cc(C(=O)NCc3nc(C)c4c(n3)CCCC4)no2)c(Cl)c1 ZINC000011842985 524972294 /nfs/dbraw/zinc/97/22/94/524972294.db2.gz NMKYNLHHILWOFR-UHFFFAOYSA-N 0 0 442.903 3.823 10 0 IHAERN COc1cccc(C(=O)N2CCN(c3nncc(-c4ccc5ccccc5c4)n3)CC2)c1 ZINC000012592377 525803817 /nfs/dbraw/zinc/80/38/17/525803817.db2.gz QXZPVMSZEOGPGO-UHFFFAOYSA-N 0 0 425.492 3.663 10 0 IHAERN COc1cccc(OC)c1C(=O)N1CCC(n2c3ncccc3nc2[C@@H]2CCCO2)CC1 ZINC000012726926 526214371 /nfs/dbraw/zinc/21/43/71/526214371.db2.gz ZKBFOOMTUDZQRO-FQEVSTJZSA-N 0 0 436.512 3.777 10 0 IHAERN O=C([O-])[C@H]1CCC[N@H+](Cc2nnn(-c3ccc(C(F)(F)F)cc3)c2-c2ccncc2)C1 ZINC000057345373 526322588 /nfs/dbraw/zinc/32/25/88/526322588.db2.gz ABAIMDROAOOJOQ-HNNXBMFYSA-N 0 0 431.418 3.645 10 0 IHAERN Cc1sc2nc(COC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)nc(N)c2c1C ZINC000012401114 526894163 /nfs/dbraw/zinc/89/41/63/526894163.db2.gz OQQKWNMJNFWMCT-UHFFFAOYSA-N 0 0 442.516 3.625 10 0 IHAERN Cc1nc(NC(=O)c2csc3c2CCCC3)sc1Cc1ccc(S(N)(=O)=O)cc1 ZINC000036639891 526995295 /nfs/dbraw/zinc/99/52/95/526995295.db2.gz LLEMHDJWIAGVPG-UHFFFAOYSA-N 0 0 447.607 3.882 10 0 IHAERN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)/C(=C/c1ccccc1)c1ccccc1 ZINC000020508538 527254188 /nfs/dbraw/zinc/25/41/88/527254188.db2.gz DIXLFKCLWMGWHQ-LYBHJNIJSA-N 0 0 448.544 3.887 10 0 IHAERN CC(C)CC(=O)N(Cc1ccc(F)cc1)c1ccc(CC(=O)N2CCN(C)CC2)cc1 ZINC000034675506 555794172 /nfs/dbraw/zinc/79/41/72/555794172.db2.gz OJKUMRASSQVXEY-UHFFFAOYSA-N 0 0 425.548 3.722 10 0 IHAERN O=C(COc1ccccc1)Nc1ccc(N2CCCN(C(=O)c3ccccc3F)CC2)nc1 ZINC000034681118 555814331 /nfs/dbraw/zinc/81/43/31/555814331.db2.gz IEYJVALKMCHXIV-UHFFFAOYSA-N 0 0 448.498 3.591 10 0 IHAERN O=C(CCC(=O)N1CCCN(c2nc3cccnc3s2)CC1)Nc1ccccc1Cl ZINC000065030701 556316957 /nfs/dbraw/zinc/31/69/57/556316957.db2.gz OSPFGGANUPADIS-UHFFFAOYSA-N 0 0 443.960 3.802 10 0 IHAERN COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1O ZINC000014435434 556417819 /nfs/dbraw/zinc/41/78/19/556417819.db2.gz AJMQKDTUOKAQNT-ZYNNUQKQSA-N 0 0 432.469 3.510 10 0 biogenic IHAERN CN(Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cncs3)C2)cc1 ZINC000014974514 556468013 /nfs/dbraw/zinc/46/80/13/556468013.db2.gz LAOUMSSOMRPTHR-SFHVURJKSA-N 0 0 426.542 3.694 10 0 IHAERN O=C(CN1C(=O)[C@@H]2C[C@@H](c3ccccc3)CC[C@@H]2C1=O)Nc1ccc(Br)cc1 ZINC000101078479 556653871 /nfs/dbraw/zinc/65/38/71/556653871.db2.gz AVXDYVWYRCSCFP-ZYSHUDEJSA-N 0 0 441.325 3.957 10 0 IHAERN CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000253537487 556698041 /nfs/dbraw/zinc/69/80/41/556698041.db2.gz FPDXMWHJGOCDQJ-VEMOBYNRSA-N 0 0 436.633 3.927 10 0 IHAERN COc1ccc(-c2nc3s/c(=C\c4c(Cl)cccc4Cl)c(=O)n3n2)cc1OC ZINC000048513306 556699871 /nfs/dbraw/zinc/69/98/71/556699871.db2.gz XHQWXODCPGGMHH-SXGWCWSVSA-N 0 0 434.304 3.690 10 0 IHAERN CN(Cc1ccoc1)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccn1 ZINC000052606452 556719738 /nfs/dbraw/zinc/71/97/38/556719738.db2.gz IPAXJIUMJUNMTB-KNQAVFIVSA-N 0 0 447.564 3.945 10 0 IHAERN O=c1c2c(Br)c(Cl)ccc2ncn1C[C@H](O)CNc1ccc(Cl)cc1 ZINC000048532994 557077381 /nfs/dbraw/zinc/07/73/81/557077381.db2.gz KJWJLAHZEPLSEN-GFCCVEGCSA-N 0 0 443.128 3.939 10 0 IHAERN COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)N3CCCCCC3)c3ccccc3C(=O)N1CC2 ZINC000002468396 557228057 /nfs/dbraw/zinc/22/80/57/557228057.db2.gz XMNKLNJAXMIFOO-DNQXCXABSA-N 0 0 434.536 3.943 10 0 IHAERN CC(C)Cn1c2nnc(CCC(=O)NCc3ccc(Cl)cc3)n2c2ccccc2c1=O ZINC000008604888 562956434 /nfs/dbraw/zinc/95/64/34/562956434.db2.gz DTBYRNXZUPUKSN-UHFFFAOYSA-N 0 0 437.931 3.603 10 0 IHAERN COc1ccc(/C=C/C(=O)NC(=O)c2ccccc2OC(=O)c2ccccc2)cc1OC ZINC000027546715 563043415 /nfs/dbraw/zinc/04/34/15/563043415.db2.gz KWYSTTBBKFBJAC-FYWRMAATSA-N 0 0 431.444 3.893 10 0 IHAERN COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccn2)cc1 ZINC000060162246 563146955 /nfs/dbraw/zinc/14/69/55/563146955.db2.gz UZMFYJLCJRQLMI-JOCHJYFZSA-N 0 0 434.492 3.926 10 0 IHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1cccc(OC)c1 ZINC000055035794 569275065 /nfs/dbraw/zinc/27/50/65/569275065.db2.gz CUEINLJAVSSGFH-BWKNWUBXSA-N 0 0 444.531 3.908 10 0 IHAERN Cc1csc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)n1 ZINC000009610814 569552628 /nfs/dbraw/zinc/55/26/28/569552628.db2.gz FAKNPHOVZZKZGS-OAHLLOKOSA-N 0 0 438.600 3.701 10 0 IHAERN Cc1cccc(N2CCN(C(=O)c3cccc(-n4nnc5cccnc54)c3C)C[C@@H]2C)c1 ZINC000035482593 569587702 /nfs/dbraw/zinc/58/77/02/569587702.db2.gz VYVSYJMPFYGRNR-SFHVURJKSA-N 0 0 426.524 3.783 10 0 IHAERN CCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(OC(C)=O)cc4)c(=O)n3n2)cc1 ZINC000033857552 520248286 /nfs/dbraw/zinc/24/82/86/520248286.db2.gz XDKJESGMJWHGAB-RCCKNPSSSA-N 0 0 449.532 3.860 10 0 IHAERN CCOC(=O)C1(C[C@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000012458885 520463223 /nfs/dbraw/zinc/46/32/23/520463223.db2.gz OZVWUNXCUNFNDN-CQSZACIVSA-N 0 0 435.995 3.695 10 0 IHAERN CCC(C)(C)C(=O)O[C@H]1C[C@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000022061219 521275614 /nfs/dbraw/zinc/27/56/14/521275614.db2.gz WJKSTNFUSXHVRJ-ZEUMIXTGSA-N 0 0 434.573 3.701 10 0 IHAERN COC[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)C1 ZINC000012281376 522825339 /nfs/dbraw/zinc/82/53/39/522825339.db2.gz BIKGXNCTNVJMRO-BXKMTCNYSA-N 0 0 446.975 3.554 10 0 IHAERN COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3cccc(C[NH+]4CCCC4)c3)n2)cc1 ZINC000073700291 523114866 /nfs/dbraw/zinc/11/48/66/523114866.db2.gz RHTQFFQSLHIYQD-UHFFFAOYSA-N 0 0 434.496 3.955 10 0 IHAERN CCn1c2ncc(NCc3ccc(C)s3)cc2c(NC(=O)[C@@H]2CCOC2)c1C(=O)OC ZINC000019112451 523297608 /nfs/dbraw/zinc/29/76/08/523297608.db2.gz YYOKXMLVDDMGAC-CQSZACIVSA-N 0 0 442.541 3.800 10 0 IHAERN COc1ccc(C2=NN(C(=O)CN(C)C(=O)c3ccco3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000035960419 523875193 /nfs/dbraw/zinc/87/51/93/523875193.db2.gz BWSWXCXJYNNXKL-QFIPXVFZSA-N 0 0 447.491 3.747 10 0 IHAERN COCCNC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccccc2F)n1 ZINC000035808015 523929633 /nfs/dbraw/zinc/92/96/33/523929633.db2.gz ARGGTRRLPBCDGR-UHFFFAOYSA-N 0 0 431.508 4.000 10 0 IHAERN Cc1cccc(-c2cc(OCC(=O)[O-])nc(NC3CC[NH+](Cc4ccccc4)CC3)n2)c1 ZINC000073709142 524106675 /nfs/dbraw/zinc/10/66/75/524106675.db2.gz FECKFDDQGWEMCJ-UHFFFAOYSA-N 0 0 432.524 3.992 10 0 IHAERN Cc1cc(C)c(-c2cc(C(=O)N3CCCC[C@@H]3C(=O)NCc3ccccn3)no2)c(C)c1 ZINC000036015015 524208828 /nfs/dbraw/zinc/20/88/28/524208828.db2.gz QYOOEPRGWUTCMZ-OAQYLSRUSA-N 0 0 432.524 3.973 10 0 IHAERN Cc1cc(C)c(-c2cc(C(=O)N(CCC(=O)N3CCCC3)C[C@@H]3CCCO3)no2)c(C)c1 ZINC000036015813 524210052 /nfs/dbraw/zinc/21/00/52/524210052.db2.gz BQEVJKYLFLIHEH-FQEVSTJZSA-N 0 0 439.556 3.901 10 0 IHAERN C[C@H](CNC(=O)c1ccc2ccccc2n1)Oc1cccc(CN(C)Cc2cnccn2)c1 ZINC000012135738 524464224 /nfs/dbraw/zinc/46/42/24/524464224.db2.gz RNDANHGQUOGUQC-LJQANCHMSA-N 0 0 441.535 3.854 10 0 IHAERN C[C@H](Cc1ccco1)NC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1 ZINC000033018515 524745479 /nfs/dbraw/zinc/74/54/79/524745479.db2.gz OPHUNBZSPPOVSM-QGZVFWFLSA-N 0 0 426.476 3.652 10 0 IHAERN Cc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccs2)C(C)C)c(Br)c1 ZINC000020851130 525198058 /nfs/dbraw/zinc/19/80/58/525198058.db2.gz TVAZMHYZKWUEEE-HNNXBMFYSA-N 0 0 431.377 3.761 10 0 IHAERN C[C@@]1(C(=O)NC2CCCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1C[C@@H]1CCCO1 ZINC000021864311 525794661 /nfs/dbraw/zinc/79/46/61/525794661.db2.gz VSEJRAHZOMYMJW-DFBJGRDBSA-N 0 0 439.556 3.981 10 0 IHAERN Cc1csc(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)n1 ZINC000012160247 526355659 /nfs/dbraw/zinc/35/56/59/526355659.db2.gz MOEQJFQTXBVXAS-UHFFFAOYSA-N 0 0 430.537 3.821 10 0 IHAERN S=C(NNC(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2)Nc1ccc(Br)c(Cl)c1 ZINC000012339722 526385540 /nfs/dbraw/zinc/38/55/40/526385540.db2.gz GAQHIVHFFHJUMD-ZDMBXUJBSA-N 0 0 431.812 3.733 10 0 IHAERN O=C(N[C@H]1CCCc2c1cnn2-c1ccccc1F)C1(N2CCOCC2)CCCCC1 ZINC000020906280 527038837 /nfs/dbraw/zinc/03/88/37/527038837.db2.gz FEVPUDSLIFKOFP-FQEVSTJZSA-N 0 0 426.536 3.540 10 0 IHAERN O=C(NC1CCCCC1)C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 ZINC000012217690 527512699 /nfs/dbraw/zinc/51/26/99/527512699.db2.gz GEMNPCBYRVPTEX-UHFFFAOYSA-N 0 0 446.551 3.543 10 0 IHAERN O[C@@H]1[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1OCc1ccccc1 ZINC000015206197 527680521 /nfs/dbraw/zinc/68/05/21/527680521.db2.gz IADVUVVIWYXFFK-CDXCJDFSSA-N 0 0 430.541 3.835 10 0 IHAERN O=C([C@H]1CC(=O)N(Cc2ccc(F)cc2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000034916391 555930507 /nfs/dbraw/zinc/93/05/07/555930507.db2.gz AIZQSNQGDLNVAG-KRWDZBQOSA-N 0 0 449.448 3.542 10 0 IHAERN COc1ccc(NC(=O)[C@@]2(N3CCC3=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1 ZINC000008748914 556210368 /nfs/dbraw/zinc/21/03/68/556210368.db2.gz HARNOLVNZSGSSF-BVFVYWQFSA-N 0 0 434.536 3.829 10 0 IHAERN COc1ccc([C@H]2c3c4ccccc4n(C)c3C(=O)N2CC(=O)NCc2ccco2)cc1 ZINC000009224585 556258632 /nfs/dbraw/zinc/25/86/32/556258632.db2.gz KORDFLLKXWFNPP-QHCPKHFHSA-N 0 0 429.476 3.642 10 0 IHAERN CCn1c2ccc(C(=O)Nc3ccccc3Nc3ccc(OC)cc3)cc2[nH]c(=O)c1=O ZINC000009465462 556293248 /nfs/dbraw/zinc/29/32/48/556293248.db2.gz ZHVXDMVRSBGBFE-UHFFFAOYSA-N 0 0 430.464 3.714 10 0 IHAERN COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)CCc2ccccc2OC)C3)nc1 ZINC000011966484 556381837 /nfs/dbraw/zinc/38/18/37/556381837.db2.gz FUVLOBUQRRTZFE-HXUWFJFHSA-N 0 0 446.503 3.596 10 0 IHAERN CCOc1nc2c(c(C)nn2-c2cccc(F)c2)c(C)c1CCC(=O)NC[C@@H]1CCCO1 ZINC000046006274 556690356 /nfs/dbraw/zinc/69/03/56/556690356.db2.gz URNVMNVJCONHCG-IBGZPJMESA-N 0 0 440.519 3.803 10 0 IHAERN CCOc1nc2c(c(C)nn2-c2cccc(F)c2)c(C)c1CCC(=O)NC[C@H]1CCCO1 ZINC000046006276 556690457 /nfs/dbraw/zinc/69/04/57/556690457.db2.gz URNVMNVJCONHCG-LJQANCHMSA-N 0 0 440.519 3.803 10 0 IHAERN COC(=O)c1sc2nc(CN3CCOCC3)ccc2c1NC(=O)CC1CCCCC1 ZINC000019811231 556919115 /nfs/dbraw/zinc/91/91/15/556919115.db2.gz XTJYXVLXZRTMMC-UHFFFAOYSA-N 0 0 431.558 3.824 10 0 IHAERN CCCCN(CCCC)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 ZINC000002494238 557242882 /nfs/dbraw/zinc/24/28/82/557242882.db2.gz PQNMMGPXBSIJJL-UHFFFAOYSA-N 0 0 431.396 3.949 10 0 IHAERN COc1cccc(CCN2CC[C@H]3CN(C(=O)CC(C)(C)C)CC[C@H]3CC2=O)c1OC ZINC000015672750 560230551 /nfs/dbraw/zinc/23/05/51/560230551.db2.gz HEMGZDIUDKEDAH-PMACEKPBSA-N 0 0 430.589 3.770 10 0 biogenic IHAERN OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@@H]4CCOC4)c3n2)CC1 ZINC000082154361 563173490 /nfs/dbraw/zinc/17/34/90/563173490.db2.gz IBGLGMOPHJQDJB-ROKHWSDSSA-N 0 0 448.449 3.664 10 0 in-vitro IHAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C4CCC4)nc3c2)c1F ZINC000096935525 563199556 /nfs/dbraw/zinc/19/95/56/563199556.db2.gz IKOQWROYZGPRAZ-UHFFFAOYSA-N 0 0 449.483 3.908 10 0 IHAERN CCOC(=O)C1=C(C)N(CC(=O)N[C@H](C)c2ccccc2)C(=O)C[C@@H]1c1ccccc1F ZINC000016604114 568925185 /nfs/dbraw/zinc/92/51/85/568925185.db2.gz XRVFQVRNEMKTBO-OXQOHEQNSA-N 0 0 438.499 3.856 10 0 IHAERN Cc1ccccc1C(=O)N[C@H](C(=O)N1CCCCC1)C1CCN(C(=O)c2ccccc2)CC1 ZINC000036208547 568973450 /nfs/dbraw/zinc/97/34/50/568973450.db2.gz IFMMHXPENKFXJZ-DEOSSOPVSA-N 0 0 447.579 3.658 10 0 IHAERN CC(C)CN(C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)CCO1)C(=O)Cc1ccccc1 ZINC000037607814 569202807 /nfs/dbraw/zinc/20/28/07/569202807.db2.gz BFZUFWLJRLKFSM-QFIPXVFZSA-N 0 0 428.960 3.908 10 0 IHAERN COc1ccc(OC)c(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)c1 ZINC000009252090 569294844 /nfs/dbraw/zinc/29/48/44/569294844.db2.gz HFJGPIVJHRHEKS-UHFFFAOYSA-N 0 0 430.439 3.916 10 0 IHAERN Cn1nc(-c2nc(-c3ccc(F)cc3)no2)c2c1CCN(C(=O)c1ccc(Cl)nc1)C2 ZINC000096331462 569396441 /nfs/dbraw/zinc/39/64/41/569396441.db2.gz MNJHBWHACAZFQF-UHFFFAOYSA-N 0 0 438.850 3.523 10 0 IHAERN CC(=O)Nc1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c1 ZINC000067236889 569465412 /nfs/dbraw/zinc/46/54/12/569465412.db2.gz FAKNZKVKMBGKTO-UHFFFAOYSA-N 0 0 447.520 3.711 10 0 IHAERN CCCNc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1 ZINC000014539686 520186013 /nfs/dbraw/zinc/18/60/13/520186013.db2.gz LRMIYLDQWMSIMD-LJQANCHMSA-N 0 0 436.512 3.811 10 0 IHAERN CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000012458884 520462495 /nfs/dbraw/zinc/46/24/95/520462495.db2.gz OZVWUNXCUNFNDN-AWEZNQCLSA-N 0 0 435.995 3.695 10 0 IHAERN CCC[C@]1(C2CCN(C(=O)CCC3CCCCC3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O ZINC000012100293 521314844 /nfs/dbraw/zinc/31/48/44/521314844.db2.gz SNYFOTAOSPEPHK-SQJMNOBHSA-N 0 0 447.620 3.855 10 0 IHAERN CCN1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)CC1 ZINC000020508365 521669035 /nfs/dbraw/zinc/66/90/35/521669035.db2.gz NMVKDCWZBYHAJA-FCHUYYIVSA-N 0 0 425.598 3.849 10 0 IHAERN COc1ccc([C@]2(CC(=O)N(C)Cc3ccsc3)CC(=O)N(C3CCCC3)C2=O)cc1 ZINC000012154904 525445977 /nfs/dbraw/zinc/44/59/77/525445977.db2.gz BMWBALQXKBEAJB-DEOSSOPVSA-N 0 0 440.565 3.745 10 0 IHAERN Cc1ccc(-c2cc(OCC(=O)[O-])nc(NC3CC[NH+](Cc4ccccc4)CC3)n2)cc1 ZINC000073709147 525737417 /nfs/dbraw/zinc/73/74/17/525737417.db2.gz SLSJCPSMQKLUAP-UHFFFAOYSA-N 0 0 432.524 3.992 10 0 IHAERN C[C@@](O)(CCn1cccn1)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ccccc13)CCO2 ZINC000012038331 525765436 /nfs/dbraw/zinc/76/54/36/525765436.db2.gz HVJKOJCIXVHQLF-AREMUKBSSA-N 0 0 444.535 3.626 10 0 IHAERN C[C@@]1(C2CCN(C(=O)c3cccc(Cl)c3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000012191671 525823655 /nfs/dbraw/zinc/82/36/55/525823655.db2.gz DZBQXHVMZZNATB-QHCPKHFHSA-N 0 0 443.906 3.842 10 0 IHAERN O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)C1(N2CCOCC2)CCCCC1 ZINC000020906282 526912634 /nfs/dbraw/zinc/91/26/34/526912634.db2.gz FEVPUDSLIFKOFP-HXUWFJFHSA-N 0 0 426.536 3.540 10 0 IHAERN O=C([O-])C1CC[NH+](Cc2nnn(-c3cccc(OC(F)(F)F)c3)c2-c2ccncc2)CC1 ZINC000057345398 527565789 /nfs/dbraw/zinc/56/57/89/527565789.db2.gz NFCQTNVUWCOBIL-UHFFFAOYSA-N 0 0 447.417 3.525 10 0 IHAERN O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1ccccc1 ZINC000169681279 555687484 /nfs/dbraw/zinc/68/74/84/555687484.db2.gz ZYADWKYTLIJTAP-OWQGQXMQSA-N 0 0 439.459 3.679 10 0 IHAERN CCOC(=O)N1CCN(C(=O)c2cnn3c2nccc3-c2ccc(Cl)c(Cl)c2)CC1 ZINC000034786607 555896840 /nfs/dbraw/zinc/89/68/40/555896840.db2.gz NLIHVVSQUHYFEI-UHFFFAOYSA-N 0 0 448.310 3.617 10 0 IHAERN O=C(CCN1CCCCCC1=O)N1CCC[C@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000014971424 556467222 /nfs/dbraw/zinc/46/72/22/556467222.db2.gz XAQCHZQSVKUBDM-FQEVSTJZSA-N 0 0 437.540 3.916 10 0 IHAERN COc1cccc(N2C(=O)c3cc(-c4cccs4)nn3C[C@]2(C)C(=O)NC(C)(C)C)c1 ZINC000064815836 556503067 /nfs/dbraw/zinc/50/30/67/556503067.db2.gz JZCLZPJVATZBPI-HSZRJFAPSA-N 0 0 438.553 3.954 10 0 IHAERN O=C([O-])c1cc(NC(=O)c2ccccc2Cl)cnc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000064978919 556532974 /nfs/dbraw/zinc/53/29/74/556532974.db2.gz AJPZWZFSTCAJCO-INIZCTEOSA-N 0 0 442.947 3.998 10 0 IHAERN CC(C)C[C@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 ZINC000028378171 563053950 /nfs/dbraw/zinc/05/39/50/563053950.db2.gz ZVBDDGSZXMMTTJ-INIZCTEOSA-N 0 0 449.960 3.548 10 0 IHAERN CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(-c2nn[nH]n2)c(F)cc1F ZINC000084710766 563177454 /nfs/dbraw/zinc/17/74/54/563177454.db2.gz PISJIJQNLKMIQY-UHFFFAOYSA-N 0 0 429.427 3.640 10 0 IHAERN CN(Cc1ccco1)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000036250925 568984345 /nfs/dbraw/zinc/98/43/45/568984345.db2.gz MFRINRKTWAFKKH-QFIPXVFZSA-N 0 0 445.510 3.533 10 0 IHAERN COc1cccc(NC(=O)[C@@H](C2CCCC2)N2CCN(C(=O)CCc3ccccc3)CC2)c1 ZINC000036311698 568998282 /nfs/dbraw/zinc/99/82/82/568998282.db2.gz GPTSADIDVFIHHY-AREMUKBSSA-N 0 0 449.595 3.970 10 0 IHAERN O=S(=O)(c1ccc(Br)s1)N1CC(OCc2ccc(F)cc2Cl)C1 ZINC000064968822 569001892 /nfs/dbraw/zinc/00/18/92/569001892.db2.gz DRXJOPTYGCVNLK-UHFFFAOYSA-N 0 0 440.743 3.893 10 0 IHAERN O=C(C1CCN(c2nc3ccc(-c4cccc(F)c4)nc3s2)CC1)N1CCOCC1 ZINC000065272039 569128898 /nfs/dbraw/zinc/12/88/98/569128898.db2.gz HMPWNJVOXODDPZ-UHFFFAOYSA-N 0 0 426.517 3.573 10 0 IHAERN CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C ZINC000036379887 569257715 /nfs/dbraw/zinc/25/77/15/569257715.db2.gz FZCHYNWYXKICIO-BNALBHPASA-N 0 0 446.584 3.523 10 0 IHAERN CCc1ccc(CN2C[C@H](NC(=O)c3cccc4c(C)c(C)[nH]c43)C[C@H]2C(=O)OC)cc1 ZINC000055109286 569289011 /nfs/dbraw/zinc/28/90/11/569289011.db2.gz YXWCHMJCQAYWFO-OFNKIYASSA-N 0 0 433.552 3.893 10 0 IHAERN Cc1oc(-c2ccc(C)cc2)nc1C[S@@](=O)CC(=O)N1CCN(c2ccccc2)CC1 ZINC000008597477 132285502 /nfs/dbraw/zinc/28/55/02/132285502.db2.gz UVEZOJZOARQVDR-HKBQPEDESA-N 0 0 437.565 3.556 10 0 IHAERN CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCc2cccc(F)c2)c1=O ZINC000012283534 519708483 /nfs/dbraw/zinc/70/84/83/519708483.db2.gz SMRDPUADRPASSF-UHFFFAOYSA-N 0 0 427.520 3.761 10 0 IHAERN CC(=O)Nc1cnn(-c2ccc(C(=O)N[C@@H](CCn3ccnc3)c3ccccc3)cc2)c1 ZINC000012244002 519751397 /nfs/dbraw/zinc/75/13/97/519751397.db2.gz UDTGFLIQLWMSAX-QHCPKHFHSA-N 0 0 428.496 3.589 10 0 IHAERN CCOc1cc(CNC(=O)[C@@H]2COc3ccc(OC)cc3C2)cc(OCC)c1OCC ZINC000021094801 520705407 /nfs/dbraw/zinc/70/54/07/520705407.db2.gz RGXUQYHTVJVEKQ-SFHVURJKSA-N 0 0 429.513 3.759 10 0 IHAERN CCOC(=O)[C@@H]1CCCN(Cc2nnn(-c3ccc(F)c(Cl)c3)c2-c2ccncc2)C1 ZINC000057345303 521117845 /nfs/dbraw/zinc/11/78/45/521117845.db2.gz KAKREXJUITVARD-MRXNPFEDSA-N 0 0 443.910 3.897 10 0 IHAERN CCOc1ccccc1NC(=O)N1CCCN(c2ccc(=O)n(-c3ccc(C)cc3)n2)CC1 ZINC000021887240 521538202 /nfs/dbraw/zinc/53/82/02/521538202.db2.gz XGJSSOKERALBCX-UHFFFAOYSA-N 0 0 447.539 3.684 10 0 IHAERN CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(Cc1c(F)cccc1F)CC2 ZINC000014537265 521604061 /nfs/dbraw/zinc/60/40/61/521604061.db2.gz RFFHPRORDYPYSM-UHFFFAOYSA-N 0 0 441.478 3.953 10 0 IHAERN COc1ccc(-c2nc3ccccc3n2C2CCN(C(=O)Cn3cccn3)CC2)cc1OC ZINC000012246298 523231607 /nfs/dbraw/zinc/23/16/07/523231607.db2.gz ALTSVUMOUNDANQ-UHFFFAOYSA-N 0 0 445.523 3.781 10 0 IHAERN CCn1c2ccccc2n(Cc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)c(=O)c1=O ZINC000033272564 523283428 /nfs/dbraw/zinc/28/34/28/523283428.db2.gz XJKTZLJQXKAKCS-SFHVURJKSA-N 0 0 427.504 3.722 10 0 IHAERN COc1ccc(OC)c(CN2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)c1 ZINC000012217776 524830507 /nfs/dbraw/zinc/83/05/07/524830507.db2.gz IMYOFDQPXQHKLZ-SFTDATJTSA-N 0 0 430.545 3.857 10 0 IHAERN COc1cccc(N2CCN(C(=O)[C@@H]3Cc4ccccc4N3C(=O)c3ccccc3)CC2)c1 ZINC000021154905 526149605 /nfs/dbraw/zinc/14/96/05/526149605.db2.gz QKVUBVOKXLLRPZ-VWLOTQADSA-N 0 0 441.531 3.616 10 0 IHAERN O=C([O-])[C@H]1CCC[N@H+](Cc2nnn(-c3cccc(OC(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345400 526322342 /nfs/dbraw/zinc/32/23/42/526322342.db2.gz JNOHLLOGQBDVDK-HNNXBMFYSA-N 0 0 447.417 3.525 10 0 IHAERN O=C(c1ccc2oc(=O)n(Cc3ccccc3)c2c1)N1CCN(Cc2ccccc2)CC1 ZINC000035422109 526741937 /nfs/dbraw/zinc/74/19/37/526741937.db2.gz GDIKCUYOHFTOQB-UHFFFAOYSA-N 0 0 427.504 3.601 10 0 IHAERN O=C([O-])C1CC[NH+](Cc2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)CC1 ZINC000057345433 527565814 /nfs/dbraw/zinc/56/58/14/527565814.db2.gz CURHADOTKJRLRA-UHFFFAOYSA-N 0 0 447.417 3.525 10 0 IHAERN COc1cc(-c2nc3s/c(=C/c4ccc(C(C)C)cc4)c(=O)n3n2)cc(OC)c1OC ZINC000002375262 555773688 /nfs/dbraw/zinc/77/36/88/555773688.db2.gz DOCRICDFDRMCDT-VXLYETTFSA-N 0 0 437.521 3.515 10 0 IHAERN COc1cccc(N2CCN(c3nnc(C(=O)NC4CCCC4)c4ccccc43)CC2)c1 ZINC000034839679 555914851 /nfs/dbraw/zinc/91/48/51/555914851.db2.gz YNKZEPWFGZBQCB-UHFFFAOYSA-N 0 0 431.540 3.637 10 0 IHAERN COc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1c(C)onc1-c1ccccc1 ZINC000014960279 556463810 /nfs/dbraw/zinc/46/38/10/556463810.db2.gz IHWUVBRMKYEYQB-WMZOPIPTSA-N 0 0 437.883 3.942 10 0 IHAERN CN1C(=O)C[C@](CC(=O)N2CCC3(C=Cc4ccccc43)CC2)(c2ccccc2Cl)C1=O ZINC000015006570 556481913 /nfs/dbraw/zinc/48/19/13/556481913.db2.gz NDOUIVLNIUWVRB-SANMLTNESA-N 0 0 448.950 3.944 10 0 IHAERN CCOc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCc4ccco4)CC3)cc2)cc1 ZINC000033115426 556555452 /nfs/dbraw/zinc/55/54/52/556555452.db2.gz YOYRQGIBYJRNLE-UHFFFAOYSA-N 0 0 440.521 3.827 10 0 IHAERN COc1cc2nc(CN3CCC[C@H](COc4ccc(F)cc4)C3)nc(N)c2cc1OC ZINC000011964278 556677496 /nfs/dbraw/zinc/67/74/96/556677496.db2.gz MKSZJSAINMODFN-HNNXBMFYSA-N 0 0 426.492 3.659 10 0 IHAERN CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(c3ncccc3-n3c(C)ccc3C)CC2)C1 ZINC000033034519 556716652 /nfs/dbraw/zinc/71/66/52/556716652.db2.gz XRLCXZXJRPATER-NRFANRHFSA-N 0 0 438.572 3.507 10 0 IHAERN COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN([C@@H]3CCSC3)CC2=O)cc1 ZINC000014748524 557227777 /nfs/dbraw/zinc/22/77/77/557227777.db2.gz REZOQRSLJZOJNE-IRLDBZIGSA-N 0 0 444.572 3.569 10 0 IHAERN CC(=O)C1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@]1(NC(=O)c1ccccc1)C(F)(F)F ZINC000103583544 557316706 /nfs/dbraw/zinc/31/67/06/557316706.db2.gz AISWPAVQQKXZEK-FERCGXDMSA-N 0 0 438.789 3.776 10 0 IHAERN O=C(NCc1ccccc1)[C@H](c1ccco1)N(C(=O)c1cnccn1)c1ccc(F)cc1 ZINC000000931216 562919661 /nfs/dbraw/zinc/91/96/61/562919661.db2.gz GGCIPGSQDUYPIH-QFIPXVFZSA-N 0 0 430.439 3.913 10 0 IHAERN C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc32)C1 ZINC000006577621 562947744 /nfs/dbraw/zinc/94/77/44/562947744.db2.gz CPDGBXBCJKVPOA-YLJYHZDGSA-N 0 0 435.549 3.613 10 0 IHAERN Cc1ccc(Cc2cnc(NCCCCc3ncc(Br)cc3C)[nH]c2=O)cn1 ZINC000008214687 562949162 /nfs/dbraw/zinc/94/91/62/562949162.db2.gz OGEAASSLWZDQBM-UHFFFAOYSA-N 0 0 442.361 3.965 10 0 in-man IHAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C(C)C)nc3c2)c1F ZINC000096935523 563199560 /nfs/dbraw/zinc/19/95/60/563199560.db2.gz OOGRUVCBNCZRCH-UHFFFAOYSA-N 0 0 437.472 3.764 10 0 IHAERN Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCN(c2ncccn2)CC1 ZINC000019146054 568750636 /nfs/dbraw/zinc/75/06/36/568750636.db2.gz UKKLDDOBFVBNDN-UHFFFAOYSA-N 0 0 427.892 3.534 10 0 IHAERN CCOC(=O)C1=C(C)N(CC(=O)N[C@@H](C)c2ccccc2)C(=O)C[C@H]1c1ccccc1F ZINC000016604116 568925251 /nfs/dbraw/zinc/92/52/51/568925251.db2.gz XRVFQVRNEMKTBO-JXFKEZNVSA-N 0 0 438.499 3.856 10 0 IHAERN Cc1cccc(C(=O)N2CCc3nc(N4CCOCC4)nc(Oc4ccc(F)cc4)c3C2)c1 ZINC000037579752 569201854 /nfs/dbraw/zinc/20/18/54/569201854.db2.gz YFRLGPVTVRWIHN-UHFFFAOYSA-N 0 0 448.498 3.752 10 0 IHAERN O=C(NCc1cscn1)C1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 ZINC000013354195 569313396 /nfs/dbraw/zinc/31/33/96/569313396.db2.gz QCHWQGPVBKQDGZ-UHFFFAOYSA-N 0 0 447.626 3.908 10 0 IHAERN O=C([O-])c1ccc(N2CCC([NH+]3CCCCC3)CC2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000032971192 569584457 /nfs/dbraw/zinc/58/44/57/569584457.db2.gz MRFJFKUJXQOTFA-UHFFFAOYSA-N 0 0 443.569 3.640 10 0 IHAERN