smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Br)cc1C=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C ZINC000012559496 523491297 /nfs/dbraw/zinc/49/12/97/523491297.db2.gz UXMNTIQAECHWQO-AWQFTUOYSA-N 0 1 449.309 2.232 40 30 IEEBMN COc1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCOCC3)n2)cc1[N+](=O)[O-] ZINC000408735574 556202775 /nfs/dbraw/zinc/20/27/75/556202775.db2.gz SXRIDAOCUDWFHP-KGENOOAVSA-N 0 1 442.480 2.061 40 30 IEEBMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCO)cc1 ZINC000036619613 522170820 /nfs/dbraw/zinc/17/08/20/522170820.db2.gz BINLYXDKAPTXDA-IBGZPJMESA-N 0 1 425.437 2.443 40 30 IEEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000101311624 557288861 /nfs/dbraw/zinc/28/88/61/557288861.db2.gz NSTYHAKSRXUGOL-XVHVMQSESA-N 0 1 432.296 2.103 40 30 IEEBMN COc1nc(N=NCc2cc(Cl)cc(Br)c2O)nc(N2CCOCC2)n1 ZINC000408718314 556140400 /nfs/dbraw/zinc/14/04/00/556140400.db2.gz JTOAVCHMFLRSEU-QGMBQPNBSA-N 0 1 443.689 2.284 40 30 IEEBMN Cc1ccc(N2C(=O)C(=CNNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)NC2=S)cc1 ZINC000408763730 556829211 /nfs/dbraw/zinc/82/92/11/556829211.db2.gz UMDMJKWWCLBPCU-ATDWHHCWSA-N 0 1 442.413 2.273 40 30 IEEBMN COc1cc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O ZINC000008926802 556852457 /nfs/dbraw/zinc/85/24/57/556852457.db2.gz QDUKIJSMOLJDNY-NRFANRHFSA-N 0 1 438.480 2.311 40 30 IEEBMN Cc1cccc(C)c1NC(=O)C1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/NC(N)=S ZINC000104282605 557323979 /nfs/dbraw/zinc/32/39/79/557323979.db2.gz IGFALKNNOCNHBX-FTCHKQIRSA-N 0 1 437.525 2.238 40 30 IEEBMN Clc1cccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1Cl ZINC000034798429 555509302 /nfs/dbraw/zinc/50/93/02/555509302.db2.gz GBBHGGGGKYSGAY-MTJSOVHGSA-N 0 1 438.319 2.298 40 30 IEEBMN C=CCN1C(=O)[C@H]2[C@@H](CC(C)C)N[C@@]3(c4cc(Br)ccc4NC3=O)[C@@H]2C1=O ZINC000015971969 568828906 /nfs/dbraw/zinc/82/89/06/568828906.db2.gz CYWYHXSWNLSWEA-OLPIVMHESA-N 0 1 432.318 2.402 40 30 IEEBMN C=CCN1C[C@H](C(=O)NC2CCN(Cc3cc(-c4ccccc4F)nn3C)CC2)CC1=O ZINC000072390497 518872338 /nfs/dbraw/zinc/87/23/38/518872338.db2.gz NNYFRSALGNBGNQ-QGZVFWFLSA-N 0 1 439.535 2.341 40 30 IEEBMN C=CCS(=O)(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(Cc2cccs2)CC3)C1 ZINC000019016121 568853514 /nfs/dbraw/zinc/85/35/14/568853514.db2.gz VUWMNLQBJJDFHC-HNNXBMFYSA-N 0 1 434.587 2.085 40 30 IEEBMN COc1ccc(C=CC(=O)N[C@@H](C)C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1 ZINC000009244952 568879662 /nfs/dbraw/zinc/87/96/62/568879662.db2.gz UZQXPMJVDQXMCK-MXLWSZSJSA-N 0 1 427.482 2.398 40 30 IEEBMN COc1ccc(C=CC(=O)N[C@@H](C)C(=O)OCC(=O)C(C#N)c2nc(C)cs2)cc1 ZINC000009244952 568879663 /nfs/dbraw/zinc/87/96/63/568879663.db2.gz UZQXPMJVDQXMCK-MXLWSZSJSA-N 0 1 427.482 2.398 40 30 IEEBMN CCCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C ZINC000012551623 521632155 /nfs/dbraw/zinc/63/21/55/521632155.db2.gz VJQSNNADQQSGTO-KEBDBYFISA-N 0 1 449.309 2.061 40 30 IEEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000101311622 557288880 /nfs/dbraw/zinc/28/88/80/557288880.db2.gz NSTYHAKSRXUGOL-CGXJIKNUSA-N 0 1 432.296 2.103 40 30 IEEBMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCO)cc1 ZINC000036619612 522164272 /nfs/dbraw/zinc/16/42/72/522164272.db2.gz BINLYXDKAPTXDA-LJQANCHMSA-N 0 1 425.437 2.443 40 30 IEEBMN CC(=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000006014641 556072119 /nfs/dbraw/zinc/07/21/19/556072119.db2.gz VPUPMNZZWROIRI-OYKKKHCWSA-N 0 1 447.455 2.226 40 30 IEEBMN COc1c(O)ccc(C=N[N-]c2nc(NCc3ccccc3)nc(N(C)C)[nH+]2)c1[N+](=O)[O-] ZINC000408718487 556141129 /nfs/dbraw/zinc/14/11/29/556141129.db2.gz RDGYWMZJXITHBU-WSDLNYQXSA-N 0 1 438.448 2.040 40 30 IEEBMN COc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O ZINC000008926801 556852525 /nfs/dbraw/zinc/85/25/25/556852525.db2.gz QDUKIJSMOLJDNY-OAQYLSRUSA-N 0 1 438.480 2.311 40 30 IEEBMN C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@H]2CC(C)C)c2cc(Br)ccc2NC1=O ZINC000101232414 568803992 /nfs/dbraw/zinc/80/39/92/568803992.db2.gz CYWYHXSWNLSWEA-ULMVMLMRSA-N 0 1 432.318 2.402 40 30 IEEBMN CCCCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000012551621 521371000 /nfs/dbraw/zinc/37/10/00/521371000.db2.gz WZMXYCQBNRWPJC-KEBDBYFISA-N 0 1 449.309 2.441 40 30 IEEBMN C=CCN(c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1)S(C)(=O)=O ZINC000216939961 568871133 /nfs/dbraw/zinc/87/11/33/568871133.db2.gz KEQZTWPBDVCDDE-UHFFFAOYSA-N 0 1 442.585 2.320 40 30 IEEBMN Cc1cc(C)nc(NC(=NCCc2c[nH+]c[nH]2)NC([O-])=CSc2nc(C)cc(C)n2)n1 ZINC000014729882 556436287 /nfs/dbraw/zinc/43/62/87/556436287.db2.gz FQUOGJGDBPGQEG-UHFFFAOYSA-N 0 1 439.549 2.142 40 30 IEEBMN CCCCn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000005220319 556037764 /nfs/dbraw/zinc/03/77/64/556037764.db2.gz URASUWMEJXMINW-DJKKODMXSA-N 0 1 435.282 2.138 40 30 IEEBMN Cc1cccc(C)c1NC(=O)C1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N\NC(N)=S ZINC000102936176 557310064 /nfs/dbraw/zinc/31/00/64/557310064.db2.gz IGFALKNNOCNHBX-UQHGHJKDSA-N 0 1 437.525 2.238 40 30 IEEBMN Cn1c2nc(NN=Cc3ccccc3O)n(CCCc3ccccc3)c2c(=O)n(C)c1=O ZINC000032815356 557315478 /nfs/dbraw/zinc/31/54/78/557315478.db2.gz IHDCNOSNTCDOLA-BUVRLJJBSA-N 0 1 432.484 2.218 40 30 IEEBMN C=CCS(=O)(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(Cc1ccc(OC)cc1)CC2 ZINC000019555540 568854418 /nfs/dbraw/zinc/85/44/18/568854418.db2.gz ZLRQDAMOTHVNOM-HXUWFJFHSA-N 0 1 444.557 2.402 40 30 IEEBMN C=CCN1C[C@@H](C(=O)NC2CCN(Cc3cc(-c4ccccc4F)nn3C)CC2)CC1=O ZINC000072390498 518871448 /nfs/dbraw/zinc/87/14/48/518871448.db2.gz NNYFRSALGNBGNQ-KRWDZBQOSA-N 0 1 439.535 2.341 40 30 IEEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000101311620 557288948 /nfs/dbraw/zinc/28/89/48/557288948.db2.gz NSTYHAKSRXUGOL-GWCPFFAYSA-N 0 1 432.296 2.103 40 30 IEEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000101311618 557288899 /nfs/dbraw/zinc/28/88/99/557288899.db2.gz NSTYHAKSRXUGOL-BMIAZUDFSA-N 0 1 432.296 2.103 40 30 IEEBMN C[C@H](C(=O)NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1)N1CCCC1 ZINC000019079812 568852842 /nfs/dbraw/zinc/85/28/42/568852842.db2.gz JCFVFIUFPYPGDO-HXUWFJFHSA-N 0 1 438.572 2.209 40 30 IEEBMN CC(C)CCn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000039733477 519700595 /nfs/dbraw/zinc/70/05/95/519700595.db2.gz AOHFYGDHOWHJLS-UKWGHVSLSA-N 0 1 449.309 2.384 40 30 IEEBMN Clc1cccc(Cl)c1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000013476384 526977776 /nfs/dbraw/zinc/97/77/76/526977776.db2.gz QPBOLLHCHMZMMS-MTJSOVHGSA-N 0 1 438.319 2.298 40 30 IEEBMN Cn1c2nc(NN=Cc3ccccc3O)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000057470399 527121421 /nfs/dbraw/zinc/12/14/21/527121421.db2.gz MAZDZNVQLBTSHP-KSEXSDGBSA-N 0 1 438.875 2.287 40 30 IEEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCC(=O)OC ZINC000408694238 556096187 /nfs/dbraw/zinc/09/61/87/556096187.db2.gz GZCCPJIWFZVVKZ-GZTJUZNOSA-N 0 1 442.468 2.380 40 30 IEEBMN Cc1cccc(C)c1NC(=O)C1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/NC(N)=S ZINC000104282613 557324007 /nfs/dbraw/zinc/32/40/07/557324007.db2.gz IGFALKNNOCNHBX-VFJBASBCSA-N 0 1 437.525 2.238 40 30 IEEBMN COc1ccc(C=CC(=O)N[C@@H](C)C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1 ZINC000013017564 523392928 /nfs/dbraw/zinc/39/29/28/523392928.db2.gz UZQXPMJVDQXMCK-YOFDASAYSA-N 0 1 427.482 2.398 40 30 IEEBMN COc1ccc(C=CC(=O)N[C@@H](C)C(=O)OCC(=O)C(C#N)c2nc(C)cs2)cc1 ZINC000013017564 523392937 /nfs/dbraw/zinc/39/29/37/523392937.db2.gz UZQXPMJVDQXMCK-YOFDASAYSA-N 0 1 427.482 2.398 40 30 IEEBMN COc1ccc(Br)cc1C=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C ZINC000012558802 523490864 /nfs/dbraw/zinc/49/08/64/523490864.db2.gz UBNIMSOSEKREKV-UFWORHAWSA-N 0 1 435.282 2.221 40 30 IEEBMN Cc1ccc(N2C(=O)C(=CNNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)NC2=S)cc1 ZINC000408763733 556829201 /nfs/dbraw/zinc/82/92/01/556829201.db2.gz UMDMJKWWCLBPCU-JFPGXGMNSA-N 0 1 442.413 2.273 40 30 IEEBMN C[C@@H](C(=O)NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1)N1CCCC1 ZINC000019079816 568853034 /nfs/dbraw/zinc/85/30/34/568853034.db2.gz JCFVFIUFPYPGDO-FQEVSTJZSA-N 0 1 438.572 2.209 40 30 IEEBMN Cc1cccc(C)c1NC(=O)C1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N\NC(N)=S ZINC000102936181 557310167 /nfs/dbraw/zinc/31/01/67/557310167.db2.gz IGFALKNNOCNHBX-XNFBTZRQSA-N 0 1 437.525 2.238 40 30 IEEBMN C=CCS(=O)(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(Cc1ccc(OC)cc1)CC2 ZINC000019555537 568854474 /nfs/dbraw/zinc/85/44/74/568854474.db2.gz ZLRQDAMOTHVNOM-FQEVSTJZSA-N 0 1 444.557 2.402 40 30 IEEBMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(C(=O)OCC(=O)Nc3ccc(C)cc3)cc2)C1=O ZINC000409211518 557006130 /nfs/dbraw/zinc/00/61/30/557006130.db2.gz NQXMFDQTCXOTLO-CPNJWEJPSA-N 0 1 447.447 2.438 40 30 IEEBMN C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(C)C)N[C@@]21c2cc(Br)ccc2NC1=O ZINC000101232408 568803965 /nfs/dbraw/zinc/80/39/65/568803965.db2.gz CYWYHXSWNLSWEA-DICRZQGBSA-N 0 1 432.318 2.402 40 30 IEEBMN