smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc([O-])c(C[NH2+][C@H](Cn2cncn2)c2ccccc2)c1 ZINC000077404543 202392818 /nfs/dbraw/zinc/39/28/18/202392818.db2.gz AAJIUKPGXKPSAG-MRXNPFEDSA-N 0 0 339.355 2.423 40 10 EECBRN Cn1ccnc1-c1nccnc1[C@H]1CCCN(C(=O)c2cccnc2)C1 ZINC000257304539 244472075 /nfs/dbraw/zinc/47/20/75/244472075.db2.gz SMCUDZWFLPTXQC-HNNXBMFYSA-N 0 0 348.410 2.292 40 10 EECBRN CCN(CC)c1ccc([C@H]2NC(=S)N=C(C)C2C(=O)OC)cc1 ZINC000005311823 210436207 /nfs/dbraw/zinc/43/62/07/210436207.db2.gz FUKWLEACPHNKBA-OAHLLOKOSA-N 0 0 333.457 2.499 40 10 EECBRN O=C1NC(=S)NC(=O)C1=Cc1cccc(OCc2ccccc2)c1 ZINC000001621551 462584989 /nfs/dbraw/zinc/58/49/89/462584989.db2.gz DQUXSZDWYRDPOJ-UHFFFAOYSA-N 0 0 338.388 2.180 40 10 EECBRN CCCCOc1ccc(Cl)cc1C=C1C(=O)NC(=S)NC1=O ZINC000408530043 466679899 /nfs/dbraw/zinc/67/98/99/466679899.db2.gz IKAVBZKVUPBKKP-UHFFFAOYSA-N 0 0 338.816 2.433 40 10 EECBRN Cc1cc(C)n(CC(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)n1 ZINC000096410497 463244192 /nfs/dbraw/zinc/24/41/92/463244192.db2.gz ZTQLQNSTEDQZKF-KRWDZBQOSA-N 0 0 343.427 2.413 40 10 EECBRN CCn1nc(C)cc1C(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000096402745 463238397 /nfs/dbraw/zinc/23/83/97/463238397.db2.gz AJEDWRSRASEMRR-UHFFFAOYSA-N 0 0 346.406 2.117 40 10 EECBRN CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2O)S1 ZINC000408763176 466683180 /nfs/dbraw/zinc/68/31/80/466683180.db2.gz NZYZPJXSDRQMGE-YHYXMXQVSA-N 0 0 341.186 2.261 40 10 EECBRN O=C1NC(=S)SC1=CNNc1ccc(Br)cc1 ZINC000101647474 219150339 /nfs/dbraw/zinc/15/03/39/219150339.db2.gz LVODZSXUMZMYIA-VMPITWQZSA-N 0 0 330.232 2.355 40 10 EECBRN NC1=NC(=O)C(=Cc2ccc3c(c2Br)OCO3)S1 ZINC000006322582 462682097 /nfs/dbraw/zinc/68/20/97/462682097.db2.gz XMMSAUCWIYDGFD-XVNBXDOJSA-N 0 0 327.159 2.107 40 10 EECBRN Cc1cc(C(=O)NCCN2CCOCC2)c(C)n1-c1ccccc1C ZINC000048090576 462860112 /nfs/dbraw/zinc/86/01/12/462860112.db2.gz GQSBMLRGRCPVHU-UHFFFAOYSA-N 0 0 341.455 2.465 40 10 EECBRN CCOC(=O)C1=C(C)C2=C(C)NN[C@@H]2N[C@@H]1c1ccc(N(C)C)cc1 ZINC000016682303 462987026 /nfs/dbraw/zinc/98/70/26/462987026.db2.gz SOHCPBDKOKCLST-NXHRZFHOSA-N 0 0 342.443 2.198 40 10 EECBRN O=C1CN(Cc2ccc(N3CCOCC3)cc2)CCN1C1CCCC1 ZINC000019656999 463019791 /nfs/dbraw/zinc/01/97/91/463019791.db2.gz IEIPKLVQPZEVFS-UHFFFAOYSA-N 0 0 343.471 2.110 40 10 EECBRN CC[C@@H](C)CS(=O)(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000096406036 463239351 /nfs/dbraw/zinc/23/93/51/463239351.db2.gz WZPLUXJDSDFVOP-CYBMUJFWSA-N 0 0 344.452 2.128 40 10 EECBRN CC(C)COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 ZINC000059139298 463640889 /nfs/dbraw/zinc/64/08/89/463640889.db2.gz IETGCSNNDAURKB-UHFFFAOYSA-N 0 0 332.425 2.320 40 10 EECBRN O=c1c(O)coc(CO)c1[C@H](Nc1ccccn1)c1ccccc1O ZINC000020494704 202046647 /nfs/dbraw/zinc/04/66/47/202046647.db2.gz LWUBVLYIBYITIY-QGZVFWFLSA-N 0 0 340.335 2.140 40 10 EECBRN Cn1c(SCC(=O)Nc2ccc(N)cc2)nnc1-c1cccnc1 ZINC000004212818 462628711 /nfs/dbraw/zinc/62/87/11/462628711.db2.gz JKCKEACGDKSZLB-UHFFFAOYSA-N 0 0 340.412 2.190 40 10 EECBRN COC(=O)C[C@H]1C=C[C@@H](OC)[C@]2(C)C(=O)c3ccccc3C(=O)[C@@H]12 ZINC000017175252 462997224 /nfs/dbraw/zinc/99/72/24/462997224.db2.gz NLTGRGGKJQBQDX-AUYPQDBHSA-N 0 0 328.364 2.452 40 10 EECBRN Cc1cccc(C(=O)N2CCN(C(=O)Cc3ccc(N)cc3)CC2)c1 ZINC000095427858 218369821 /nfs/dbraw/zinc/36/98/21/218369821.db2.gz PTEWVAXOYJIKPZ-UHFFFAOYSA-N 0 0 337.423 2.104 40 10 EECBRN COc1cc(C[C@@H]2CO[C@H](c3ccc(O)c(O)c3)[C@@H]2CO)ccc1O ZINC000014642058 462929951 /nfs/dbraw/zinc/92/99/51/462929951.db2.gz SNZZAHRDXCGWEM-PJIJBLCYSA-N 0 0 346.379 2.351 40 10 biogenic,in-vitro EECBRN COc1ccc(N2CCN(C(=O)c3cnc(C)nc3C)CC2)cc1 ZINC000019937097 463022360 /nfs/dbraw/zinc/02/23/60/463022360.db2.gz IZLQCLYVNAABGV-UHFFFAOYSA-N 0 0 326.400 2.064 40 10 EECBRN O=C1/C(=C\c2cccs2)SC(=S)N1CCN1CCOCC1 ZINC000098002075 463367710 /nfs/dbraw/zinc/36/77/10/463367710.db2.gz QEAZPTVFMHMMBO-ZRDIBKRKSA-N 0 0 340.495 2.282 40 10 EECBRN O=C(N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1)c1ccn[nH]1 ZINC000081203244 463405686 /nfs/dbraw/zinc/40/56/86/463405686.db2.gz CNMFTDVFFRCMBT-LLVKDONJSA-N 0 0 336.342 2.410 40 10 EECBRN COc1ccc(C(=O)NC2(Cl)C(=O)c3ccccc3C2=O)cc1 ZINC000226297282 295095636 /nfs/dbraw/zinc/09/56/36/295095636.db2.gz RMJBKMQUKZAMGQ-UHFFFAOYSA-N 0 0 329.739 2.439 40 10 EECBRN COCCNC(=O)c1ccc(NCc2ccc(N(C)C)c(F)c2)nc1 ZINC000079031011 463181763 /nfs/dbraw/zinc/18/17/63/463181763.db2.gz SGRXPKLYFHWKSE-UHFFFAOYSA-N 0 0 346.406 2.275 40 10 EECBRN CCN1C(=O)/C(=C/c2cccn2-c2ccc(F)cc2)C(=O)NC1=S ZINC000409392729 466687793 /nfs/dbraw/zinc/68/77/93/466687793.db2.gz RNMSNLKHPNKBAZ-GXDHUFHOSA-N 0 0 343.383 2.263 40 10 EECBRN CN(C)c1ccc2c(c1)CN(C(=O)c1ccnnc1)[C@H]2c1cnco1 ZINC000096260744 218730099 /nfs/dbraw/zinc/73/00/99/218730099.db2.gz IHYOALHQFYLSND-QGZVFWFLSA-N 0 0 335.367 2.276 40 10 EECBRN Cc1cc(C)n(CC(=O)N(Cc2ccccc2O)C[C@H]2CCCO2)n1 ZINC000096410498 218765426 /nfs/dbraw/zinc/76/54/26/218765426.db2.gz ZTQLQNSTEDQZKF-QGZVFWFLSA-N 0 0 343.427 2.413 40 10 EECBRN CC(=O)NN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S ZINC000102735973 277038242 /nfs/dbraw/zinc/03/82/42/277038242.db2.gz GYACUFQVKHCFGL-QPEQYQDCSA-N 0 0 332.406 2.258 40 10 EECBRN O=C1CNc2ncnc(N3CC=C(c4c[nH]c5ncccc45)CC3)c2N1 ZINC000041124006 463468394 /nfs/dbraw/zinc/46/83/94/463468394.db2.gz OKKSYALFALDSGS-UHFFFAOYSA-N 0 0 347.382 2.011 40 10 EECBRN CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(O)cc2)c(C)s1 ZINC000006680074 462695926 /nfs/dbraw/zinc/69/59/26/462695926.db2.gz BLCXBNOHAZODNE-UHFFFAOYSA-N 0 0 340.426 2.313 40 10 EECBRN CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1 ZINC000007908242 462756325 /nfs/dbraw/zinc/75/63/25/462756325.db2.gz LBYUBTKMAPWBGT-UHFFFAOYSA-N 0 0 347.440 2.190 40 10 EECBRN Cc1cc(C2=NN(c3ccccc3)C(=O)/C2=C/c2ccn(C)n2)n(C)n1 ZINC000008549334 462787533 /nfs/dbraw/zinc/78/75/33/462787533.db2.gz ZVPPAGXAZPXQIW-FOWTUZBSSA-N 0 0 346.394 2.297 40 10 EECBRN COc1ccccc1N1CCN(C(=O)Cc2ccc(N)cc2)CC1 ZINC000020185723 463025805 /nfs/dbraw/zinc/02/58/05/463025805.db2.gz NSPOJBSFXQZEMK-UHFFFAOYSA-N 0 0 325.412 2.169 40 10 EECBRN COc1ccc2ccccc2c1C=C1C(=O)NC(=S)N(C)C1=O ZINC000195751878 464083069 /nfs/dbraw/zinc/08/30/69/464083069.db2.gz NZBZTKVFDJASET-LCYFTJDESA-N 0 0 326.377 2.105 40 10 EECBRN CCOc1ccc(C=C2C(=O)NC(=S)N(CC)C2=O)c(OCC)c1 ZINC000409390288 466687697 /nfs/dbraw/zinc/68/76/97/466687697.db2.gz CGIXSOLOSUUPEF-UKTHLTGXSA-N 0 0 348.424 2.131 40 10 EECBRN COc1ccc(N2CCN(CC(=O)Nc3nc(C)cs3)CC2)cc1 ZINC000036046442 536695229 /nfs/dbraw/zinc/69/52/29/536695229.db2.gz MXUDKLRFYNOHHW-UHFFFAOYSA-N 0 0 346.456 2.221 40 10 EECBRN COc1cc(N2CCOCC2)ccc1/C=C1/SC(=O)N(C)C1=O ZINC000409238704 257873534 /nfs/dbraw/zinc/87/35/34/257873534.db2.gz KVSLRXVXUDMIPL-NTEUORMPSA-N 0 0 334.397 2.198 40 10 EECBRN CCCN1C(=O)/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)SC1=S ZINC000409326568 466686667 /nfs/dbraw/zinc/68/66/67/466686667.db2.gz CFYPSAACYQDTDP-LCYFTJDESA-N 0 0 347.465 2.488 40 10 EECBRN CN(C)c1ccc(CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000022278255 212287968 /nfs/dbraw/zinc/28/79/68/212287968.db2.gz JVZDVRSXJVANEL-UHFFFAOYSA-N 0 0 349.412 2.482 40 10 EECBRN CCCCCC([C@H]1SC(=S)NC1=O)[C@@H]1SC(=S)NC1=O ZINC000017129379 211956202 /nfs/dbraw/zinc/95/62/02/211956202.db2.gz NVDSHKQHDGYWIO-IEESLHIDSA-N 0 0 348.540 2.216 40 10 EECBRN Oc1ccc([C@@H](Nn2cnnc2)c2cc(Cl)ccc2O)c(O)c1 ZINC000006321277 210617980 /nfs/dbraw/zinc/61/79/80/210617980.db2.gz IKYDHHUYAHNMBD-OAHLLOKOSA-N 0 0 332.747 2.381 40 10 EECBRN C/C(=C\C(=O)NCc1ccc(N2CCNC(=O)C2)c(F)c1)C(C)(C)C ZINC000080274215 463303194 /nfs/dbraw/zinc/30/31/94/463303194.db2.gz FBJYYOHGNGNKIM-UKTHLTGXSA-N 0 0 347.434 2.371 40 10 EECBRN CN1C(=O)C(=Cc2ccc(N3CCCC3)c(F)c2)C(=O)N(C)C1=S ZINC000409096870 466685564 /nfs/dbraw/zinc/68/55/64/466685564.db2.gz FEPGXKZERNJLNK-UHFFFAOYSA-N 0 0 347.415 2.025 40 10 EECBRN O=C1OC2(CCCC2)OC(=O)C1=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000058866063 296402460 /nfs/dbraw/zinc/40/24/60/296402460.db2.gz LAMYBWVOGKLEAI-UHFFFAOYSA-N 0 0 347.279 2.077 40 10 EECBRN COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(Br)ccc1O ZINC000000573237 462571148 /nfs/dbraw/zinc/57/11/48/462571148.db2.gz MTYKIWAPBXFVBW-POHAHGRESA-N 0 0 338.157 2.115 40 10 EECBRN CS(=O)(=O)C[C@H](NCc1ccc2c(c1)CCO2)c1ccccc1 ZINC000154975916 224336646 /nfs/dbraw/zinc/33/66/46/224336646.db2.gz KYXDBKYUSTUHFP-KRWDZBQOSA-N 0 0 331.437 2.497 40 10 EECBRN CN(C)c1ccc(/C=c2\sc3nnc(-c4ccco4)n3c2=O)cc1 ZINC000016957479 462991308 /nfs/dbraw/zinc/99/13/08/462991308.db2.gz SBFKMLLYWBKTBA-UVTDQMKNSA-N 0 0 338.392 2.025 40 10 EECBRN CCOC(=O)C1=C(C)C2=C(C)NN[C@@H]2N[C@H]1c1ccc(N(C)C)cc1 ZINC000254489165 465019050 /nfs/dbraw/zinc/01/90/50/465019050.db2.gz SOHCPBDKOKCLST-NJAFHUGGSA-N 0 0 342.443 2.198 40 10 EECBRN C[C@@H]1CC(C)(C)N(C)c2ccc(C=C3C(=O)NC(=S)NC3=O)cc21 ZINC000113773164 462612320 /nfs/dbraw/zinc/61/23/20/462612320.db2.gz YBLCSVFHLYASPJ-SNVBAGLBSA-N 0 0 343.452 2.323 40 10 EECBRN O=C(NN1C(=O)/C(=C\c2ccccn2)SC1=S)c1cccnc1 ZINC000008643072 462790553 /nfs/dbraw/zinc/79/05/53/462790553.db2.gz APIRADQKQPHJOJ-XYOKQWHBSA-N 0 0 342.405 2.023 40 10 EECBRN Cc1nc2c(c(=O)[nH]1)CN(Cc1ccc(N3CCCC3)c(F)c1)CC2 ZINC000012117858 462843180 /nfs/dbraw/zinc/84/31/80/462843180.db2.gz USDIVPOSMXLJKM-UHFFFAOYSA-N 0 0 342.418 2.376 40 10 EECBRN COc1ccc(N2CCC[C@@]3(CN(c4nncs4)CCO3)C2)cc1 ZINC000096226303 463220629 /nfs/dbraw/zinc/22/06/29/463220629.db2.gz OAMWDTXHOOJWIZ-KRWDZBQOSA-N 0 0 346.456 2.423 40 10 EECBRN O=C(c1cccnc1Cl)N1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000059415356 463642721 /nfs/dbraw/zinc/64/27/21/463642721.db2.gz DJXMDTWBXCHLRO-UHFFFAOYSA-N 0 0 345.786 2.426 40 10 EECBRN Oc1ccc(CC[C@@H](O)C[C@@H](O)CCc2ccc(O)c(O)c2)cc1 ZINC000013341040 211549169 /nfs/dbraw/zinc/54/91/69/211549169.db2.gz XLTITIJKWVRJMS-SJORKVTESA-N 0 0 332.396 2.481 40 10 biogenic,in-vitro EECBRN Cn1cc(CCC(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)cn1 ZINC000096410499 463243367 /nfs/dbraw/zinc/24/33/67/463243367.db2.gz XUBIHEIEWBILAH-KRWDZBQOSA-N 0 0 343.427 2.266 40 10 EECBRN CCCn1nccc1C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000032611545 796531435 /nfs/dbraw/zinc/53/14/35/796531435.db2.gz RCQSDMWMCPKRBL-UHFFFAOYSA-N 0 0 328.416 2.264 40 10 EECBRN CCCCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC ZINC000032751814 212834591 /nfs/dbraw/zinc/83/45/91/212834591.db2.gz YRCWXLKLZRQLDD-UHFFFAOYSA-N 0 0 346.383 2.308 40 10 EECBRN CN(C)c1ccc(CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000193673490 240260202 /nfs/dbraw/zinc/26/02/02/240260202.db2.gz HAXAEIWPKFONRV-UHFFFAOYSA-N 0 0 349.412 2.482 40 10 EECBRN Cc1cc(C(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)nn1C ZINC000096410507 218765403 /nfs/dbraw/zinc/76/54/03/218765403.db2.gz OUCZNZUMSYYOLD-HNNXBMFYSA-N 0 0 329.400 2.256 40 10 EECBRN Oc1ccc(CC[C@H](O)C[C@H](O)CCc2ccc(O)c(O)c2)cc1 ZINC000013341034 462890807 /nfs/dbraw/zinc/89/08/07/462890807.db2.gz XLTITIJKWVRJMS-DLBZAZTESA-N 0 0 332.396 2.481 40 10 biogenic,in-vitro EECBRN CCOC(=O)COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000409351490 466686510 /nfs/dbraw/zinc/68/65/10/466686510.db2.gz UWSNPHUYXZKKHY-XYOKQWHBSA-N 0 0 337.422 2.460 40 10 EECBRN COCCN1C(=O)[C@@H](Cc2ccc(OC)c(C)c2)SC1=S ZINC000008336396 462780467 /nfs/dbraw/zinc/78/04/67/462780467.db2.gz ZSRACBONDUKMCZ-CYBMUJFWSA-N 0 0 325.455 2.421 40 10 EECBRN CC(C)Oc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1Cl ZINC000408911806 466683414 /nfs/dbraw/zinc/68/34/14/466683414.db2.gz DLJKNNUGPZJBDD-UXBLZVDNSA-N 0 0 338.816 2.384 40 10 EECBRN COC(=O)CSc1ccc2c(c1N)C(=O)c1ccccc1C2=O ZINC000003845273 462625464 /nfs/dbraw/zinc/62/54/64/462625464.db2.gz CYTXTAOUFMZAGE-UHFFFAOYSA-N 0 0 327.361 2.309 40 10 EECBRN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(OC)cc1 ZINC000059459800 463642960 /nfs/dbraw/zinc/64/29/60/463642960.db2.gz VLTSQIXOPVUYNI-VBKFSLOCSA-N 0 0 345.395 2.404 40 10 EECBRN O=C1NC(=S)NC(=O)C1=Cc1ccccc1Cc1cccc(F)c1 ZINC000408873579 466683609 /nfs/dbraw/zinc/68/36/09/466683609.db2.gz SHXOJORQJLSRKN-UHFFFAOYSA-N 0 0 340.379 2.331 40 10 EECBRN COc1ccc(OC)c(/C=C2/SC(N3CCOCC3)=NC2=O)c1 ZINC000000088677 462542013 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VUYUDRPAKPMGLA-UHFFFAOYSA-N 0 0 332.315 2.434 40 10 EECBRN Oc1ccccc1[C@H](c1cc2c(cc1O)OCO2)N1CCOCC1 ZINC000031861156 463356890 /nfs/dbraw/zinc/35/68/90/463356890.db2.gz ZTWUKTVOOCFFCZ-GOSISDBHSA-N 0 0 329.352 2.248 40 10 EECBRN CC(NC[C@H]1CCCO1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000103916457 527539991 /nfs/dbraw/zinc/53/99/91/527539991.db2.gz PAJWWKYBUYPEMW-DFSFMLJYSA-N 0 0 344.371 2.360 40 10 EECBRN O=C(N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1)c1cnccn1 ZINC000081203351 257835238 /nfs/dbraw/zinc/83/52/38/257835238.db2.gz NNUUYYKNWYVWQW-GFCCVEGCSA-N 0 0 348.353 2.477 40 10 EECBRN CCN1C(C)=C(C)S/C1=C1\SC(=S)N(NC(C)=O)C1=O ZINC000032190710 279254347 /nfs/dbraw/zinc/25/43/47/279254347.db2.gz ARYGKZCPEIDHJV-LUAWRHEFSA-N 0 0 329.472 2.387 40 10 EECBRN O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000010113275 462813142 /nfs/dbraw/zinc/81/31/42/462813142.db2.gz GALSWVVYRUHFAZ-UHFFFAOYSA-N 0 0 341.367 2.361 40 10 EECBRN CCOC(=O)C1=C(C)C2=C(C)NN[C@H]2N[C@@H]1c1ccc(N(C)C)cc1 ZINC000016682301 462987377 /nfs/dbraw/zinc/98/73/77/462987377.db2.gz SOHCPBDKOKCLST-KBAYOESNSA-N 0 0 342.443 2.198 40 10 EECBRN COc1cccc([C@@H](O)C(=O)NCc2ccc(N(C)C)cc2C)c1 ZINC000096487063 463285402 /nfs/dbraw/zinc/28/54/02/463285402.db2.gz ZGJXKPHCINPXSB-GOSISDBHSA-N 0 0 328.412 2.419 40 10 EECBRN COC(=O)[C@@H](NC1CCN(c2ccc3c(c2)OCO3)CC1)C(C)C ZINC000072342234 463509466 /nfs/dbraw/zinc/50/94/66/463509466.db2.gz CGWSEEDUGDWGGX-KRWDZBQOSA-N 0 0 334.416 2.171 40 10 EECBRN Cn1cc(CCC(=O)N(Cc2ccccc2O)C[C@H]2CCCO2)cn1 ZINC000096410500 218765287 /nfs/dbraw/zinc/76/52/87/218765287.db2.gz XUBIHEIEWBILAH-QGZVFWFLSA-N 0 0 343.427 2.266 40 10 EECBRN Cc1cccc(-n2cccc2C=C2C(=O)N(C)C(=S)N(C)C2=O)c1 ZINC000408962992 257885458 /nfs/dbraw/zinc/88/54/58/257885458.db2.gz WWSRSHHDNMGNQR-UHFFFAOYSA-N 0 0 339.420 2.384 40 10 EECBRN CCC(=O)N1N=C2[C@@H]([C@H]1c1ccc(N(C)C)cc1)N1CCC2CC1 ZINC000019498384 281944450 /nfs/dbraw/zinc/94/44/50/281944450.db2.gz WJARXORPHUSHDW-MOPGFXCFSA-N 0 0 326.444 2.496 40 10 EECBRN COc1ccc(N2CCCN(CC(=O)Nc3ccncc3)CC2)cc1 ZINC000096403659 463238133 /nfs/dbraw/zinc/23/81/33/463238133.db2.gz KRBMLFCIIKHEKX-UHFFFAOYSA-N 0 0 340.427 2.241 40 10 EECBRN O=C(N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1)[C@@H]1CCOC1 ZINC000096431774 463260929 /nfs/dbraw/zinc/26/09/29/463260929.db2.gz NRZTZPKLSSFPDL-CHWSQXEVSA-N 0 0 340.370 2.410 40 10 EECBRN N=C1/C(=C/c2ccco2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000041084807 295023531 /nfs/dbraw/zinc/02/35/31/295023531.db2.gz WLUVVOUXSKJNDO-OIJHEUANSA-N 0 0 329.385 2.342 40 10 EECBRN COc1ccc(N2CCC[C@]3(CN(c4nncs4)CCO3)C2)cc1 ZINC000096226302 295156221 /nfs/dbraw/zinc/15/62/21/295156221.db2.gz OAMWDTXHOOJWIZ-QGZVFWFLSA-N 0 0 346.456 2.423 40 10 EECBRN CCOc1ccc2ccccc2c1C=C1C(=O)NC(=S)N(C)C1=O ZINC000015012634 462938011 /nfs/dbraw/zinc/93/80/11/462938011.db2.gz OSWPNBLXQMHTSF-UVTDQMKNSA-N 0 0 340.404 2.495 40 10 EECBRN CC(=O)NC1=NC(=O)C(=CNc2ccc(Br)cc2)S1 ZINC000618254657 1180821872 /nfs/dbraw/zinc/82/18/72/1180821872.db2.gz GHGLXNRTNOKJPZ-POHAHGRESA-N 0 0 340.202 2.468 40 10 EECBRN O=C1Nc2ccc([N+](=O)[O-])cc2[C@@]12NN=C(c1ccccc1)S2 ZINC000005044488 280303593 /nfs/dbraw/zinc/30/35/93/280303593.db2.gz RVQZNGFCELVOAW-HNNXBMFYSA-N 0 0 326.337 2.398 40 10 EECBRN COc1ccc(N2CCC[C@@]3(C2)CN(c2ncccn2)CCO3)cc1 ZINC000096226304 295156214 /nfs/dbraw/zinc/15/62/14/295156214.db2.gz PUMYEALIEKFCFC-LJQANCHMSA-N 0 0 340.427 2.361 40 10 EECBRN O=C1NC(=S)NC(=O)C1=CC=C(Cl)c1ccc(Cl)cc1 ZINC000000161740 462544479 /nfs/dbraw/zinc/54/44/79/462544479.db2.gz RNGOPYPJSXTVSL-POHAHGRESA-N 0 0 327.192 2.377 40 10 EECBRN CCN(CC)C(=O)N1CCCN(c2ccc3c(c2)OCCO3)CC1 ZINC000072339584 216156905 /nfs/dbraw/zinc/15/69/05/216156905.db2.gz CIWZRTNKSVDMBV-UHFFFAOYSA-N 0 0 333.432 2.432 40 10 EECBRN COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)SC1=S ZINC000009024929 211031909 /nfs/dbraw/zinc/03/19/09/211031909.db2.gz BVUUOYQTIQRNRD-GFCCVEGCSA-N 0 0 338.454 2.199 40 10 EECBRN CN1C(=O)C(=Cc2ccc(Sc3ccccn3)o2)C(=O)N(C)C1=O ZINC000013602219 211590406 /nfs/dbraw/zinc/59/04/06/211590406.db2.gz QIAFBIQIJRBEAJ-UHFFFAOYSA-N 0 0 343.364 2.260 40 10 EECBRN C[C@H](NC(=O)c1cccc(O)c1O)C1CCN(CC(F)(F)F)CC1 ZINC000194652656 463902858 /nfs/dbraw/zinc/90/28/58/463902858.db2.gz SQXBHFLAFDXPLQ-JTQLQIEISA-N 0 0 346.349 2.490 40 10 EECBRN CCOc1ccc(Cl)cc1C=C1C(=O)NC(=S)N(CC)C1=O ZINC000409392105 466687986 /nfs/dbraw/zinc/68/79/86/466687986.db2.gz LBQAWFKUBVQHTA-FLIBITNWSA-N 0 0 338.816 2.385 40 10 EECBRN COc1cc(C[C@H]2CO[C@@H](c3ccc(O)c(O)c3)[C@@H]2CO)ccc1O ZINC000014642055 462930487 /nfs/dbraw/zinc/93/04/87/462930487.db2.gz SNZZAHRDXCGWEM-KSMMKXTCSA-N 0 0 346.379 2.351 40 10 biogenic,in-vitro EECBRN Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccn1 ZINC000016755628 462989670 /nfs/dbraw/zinc/98/96/70/462989670.db2.gz IDPBMGJORXYSIR-UHFFFAOYSA-N 0 0 342.380 2.263 40 10 EECBRN CCCC1=NN(c2ccccc2)C(=O)/C1=C(/C)NN1CCN(C)CC1 ZINC000112113023 528066197 /nfs/dbraw/zinc/06/61/97/528066197.db2.gz OBBIVUIGHPZIHV-SDXDJHTJSA-N 0 0 341.459 2.215 40 10 EECBRN C[C@@H]1CN(c2ccc(CNC(=O)c3nccn3C)cc2F)C[C@@H](C)O1 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EECBRN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1OC(C)=O ZINC000408757334 466683153 /nfs/dbraw/zinc/68/31/53/466683153.db2.gz YQIYLLPUKKNAAJ-ZSOIEALJSA-N 0 0 348.380 2.117 40 10 EECBRN COCCN1C(=O)/C(=C/c2ccoc2)C(=O)N(c2ccccc2)C1=O ZINC000409021033 466684828 /nfs/dbraw/zinc/68/48/28/466684828.db2.gz XCGBNZLCNCPBLX-PTNGSMBKSA-N 0 0 340.335 2.305 40 10 EECBRN CN(C)c1ccc(/C=c2/sc3nnc(-c4ccco4)n3c2=O)cc1 ZINC000001625267 276881651 /nfs/dbraw/zinc/88/16/51/276881651.db2.gz SBFKMLLYWBKTBA-GXDHUFHOSA-N 0 0 338.392 2.025 40 10 EECBRN O=C1NC(=S)S/C1=C\C=C\c1cn(Cc2ccccc2)nn1 ZINC000008220412 462772798 /nfs/dbraw/zinc/77/27/98/462772798.db2.gz WNXJRTGLPAKMMK-XOHVCTMJSA-N 0 0 328.422 2.371 40 10 EECBRN CC(=O)N(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000096659666 463295365 /nfs/dbraw/zinc/29/53/65/463295365.db2.gz NSMZCDYEWOHNCG-UHFFFAOYSA-N 0 0 348.380 2.199 40 10 EECBRN CCOC(=O)C1=C(C)C2=C(C)NN[C@H]2N[C@H]1c1ccc(N(C)C)cc1 ZINC000254489164 465019063 /nfs/dbraw/zinc/01/90/63/465019063.db2.gz SOHCPBDKOKCLST-BPQIPLTHSA-N 0 0 342.443 2.198 40 10 EECBRN CC1=NN(c2nc(C)cc(=O)[nH]2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000016266699 1352354365 /nfs/dbraw/zinc/35/43/65/1352354365.db2.gz GXAJGXBMNBUVEB-ZSOIEALJSA-N 0 0 333.351 2.366 40 10 EECBRN