smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)cc1 ZINC000408901006 560651274 /nfs/dbraw/zinc/65/12/74/560651274.db2.gz ZEGUMHFNKKNHDI-UHFFFAOYSA-N 0 1 420.830 2.166 40 10 HECBMN COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)cc1Cl ZINC000408992433 560662393 /nfs/dbraw/zinc/66/23/93/560662393.db2.gz RXXCDAKYNWTBNP-UHFFFAOYSA-N 0 1 401.806 2.284 40 10 HECBMN CCOc1ccc(NC(=O)C(=NNc2ccc(S(N)(=O)=O)cc2)C(C)=O)cc1 ZINC000104123621 559158135 /nfs/dbraw/zinc/15/81/35/559158135.db2.gz HCSHEVGLVYXIJU-SIUCFOQUSA-N 0 1 404.448 2.413 40 10 HECBMN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408986724 560661726 /nfs/dbraw/zinc/66/17/26/560661726.db2.gz DEEBNCKCURVAMB-SFQUDFHCSA-N 0 1 410.451 2.460 40 10 HECBMN Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)c1 ZINC000409044116 560669315 /nfs/dbraw/zinc/66/93/15/560669315.db2.gz AXRGPHBBKNGHFT-UHFFFAOYSA-N 0 1 413.817 2.415 40 10 HECBMN COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(OC)c3)C(=O)NC2=S)c(OC)c1 ZINC000409093779 560674591 /nfs/dbraw/zinc/67/45/91/560674591.db2.gz BIFVFMJQTDVENV-MDWZMJQESA-N 0 1 414.439 2.249 40 10 HECBMN COc1ccc(N2C(=O)/C(=C\c3cc4c(cc3OC)OCO4)C(=O)NC2=S)cc1 ZINC000409103114 560677575 /nfs/dbraw/zinc/67/75/75/560677575.db2.gz AQANBUWGFONTSS-AUWJEWJLSA-N 0 1 412.423 2.264 40 10 HECBMN COC(=O)c1c(C)c(C)sc1-n1c(C)cc(C=C2C(=O)NC(=O)NC2=O)c1C ZINC000409195406 560690238 /nfs/dbraw/zinc/69/02/38/560690238.db2.gz PQHGRSRTFPUXTA-UHFFFAOYSA-N 0 1 401.444 2.308 40 10 HECBMN CN1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)OC3(CCCC3)OC2=O)CC1 ZINC000059489889 568707997 /nfs/dbraw/zinc/70/79/97/568707997.db2.gz UEHAMERDZSDMAA-UHFFFAOYSA-N 0 1 401.419 2.100 40 10 HECBMN CCOC(=O)[C@H](C)Oc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cccc1OC ZINC000006206510 569359946 /nfs/dbraw/zinc/35/99/46/569359946.db2.gz CFTUPTXGMPWTDG-DLRWLJPMSA-N 0 1 410.426 2.487 40 10 HECBMN COc1ccc(N2CCN(C[C@H](O)COCCOc3ccc(F)cc3)CC2)cc1 ZINC000072238842 571304252 /nfs/dbraw/zinc/30/42/52/571304252.db2.gz VFLIPDDQXLXELR-FQEVSTJZSA-N 0 1 404.482 2.413 40 10 HECBMN C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)C[N@H+](Cc2ccc(N4CCOCC4)cc2)CC3)C1 ZINC000012117873 132354411 /nfs/dbraw/zinc/35/44/11/132354411.db2.gz MNBDMIOHUFSCNK-SFHVURJKSA-N 0 1 423.561 2.401 40 10 HECBMN C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)C[N@@H+](Cc2ccc(N4CCOCC4)cc2)CC3)C1 ZINC000012117873 132354414 /nfs/dbraw/zinc/35/44/14/132354414.db2.gz MNBDMIOHUFSCNK-SFHVURJKSA-N 0 1 423.561 2.401 40 10 HECBMN O=C(Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)c1cccc(Br)c1 ZINC000000910324 557116372 /nfs/dbraw/zinc/11/63/72/557116372.db2.gz DOONVZWUPMVBTM-UHFFFAOYSA-N 0 1 415.199 2.418 40 10 HECBMN CCOc1c(Br)cc(Br)cc1C=C1C(=O)NC(=O)NC1=O ZINC000408895805 560650730 /nfs/dbraw/zinc/65/07/30/560650730.db2.gz LZBOURNDQFVWJB-UHFFFAOYSA-N 0 1 418.041 2.360 40 10 HECBMN Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1Cl ZINC000409265606 560704081 /nfs/dbraw/zinc/70/40/81/560704081.db2.gz UBTDSDRNJQTICV-UHFFFAOYSA-N 0 1 413.817 2.415 40 10 HECBMN CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C(=CNc2nnc[nH]2)SC1=S ZINC000256055921 568774968 /nfs/dbraw/zinc/77/49/68/568774968.db2.gz ZAJMZLJJYMRXRT-VWLVURMCSA-N 0 1 403.489 2.093 40 10 HECBMN C[C@H](NC(=O)c1ccnc(N2CCN(C)CC2)c1)c1ccc(N2CCOCC2)cc1 ZINC000019662585 558953690 /nfs/dbraw/zinc/95/36/90/558953690.db2.gz GUGLHMXJEMOURD-SFHVURJKSA-N 0 1 409.534 2.161 40 10 HECBMN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)o2)cc1 ZINC000004893807 560615529 /nfs/dbraw/zinc/61/55/29/560615529.db2.gz QWNXRTVZMIIWRZ-ATVHPVEESA-N 0 1 409.423 2.055 40 10 HECBMN Cc1ccnc(Sc2oc(C=C3C(=O)NC(=O)NC3=O)cc2Br)n1 ZINC000409275471 560705202 /nfs/dbraw/zinc/70/52/02/560705202.db2.gz VCXWMBLPCKUJPU-UHFFFAOYSA-N 0 1 409.221 2.041 40 10 HECBMN Cc1cc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)ccc1NS(C)(=O)=O ZINC000216944707 568469619 /nfs/dbraw/zinc/46/96/19/568469619.db2.gz YGNYVHPKYVXWSH-UHFFFAOYSA-N 0 1 416.547 2.048 40 10 HECBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000216947140 568469724 /nfs/dbraw/zinc/46/97/24/568469724.db2.gz DXIPPYZWXIIKAO-UHFFFAOYSA-N 0 1 404.492 2.134 40 10 HECBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccco1 ZINC000101653080 569015304 /nfs/dbraw/zinc/01/53/04/569015304.db2.gz DFZFTAXWRVQHGU-UKTHLTGXSA-N 0 1 406.261 2.464 40 10 HECBMN CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000034883076 569360682 /nfs/dbraw/zinc/36/06/82/569360682.db2.gz KCRNDIIZANMMNY-MTOJCTJASA-N 0 1 410.426 2.487 40 10 HECBMN CC1CCN(c2nc3c(c(=O)[n-]2)C[N@H+](Cc2ccc(N4CCOCC4)cc2)CC3)CC1 ZINC000012117864 132354381 /nfs/dbraw/zinc/35/43/81/132354381.db2.gz DMUMIYJFMFKEQL-UHFFFAOYSA-N 0 1 423.561 2.401 40 10 HECBMN CC1CCN(c2nc3c(c(=O)[n-]2)C[N@@H+](Cc2ccc(N4CCOCC4)cc2)CC3)CC1 ZINC000012117864 132354382 /nfs/dbraw/zinc/35/43/82/132354382.db2.gz DMUMIYJFMFKEQL-UHFFFAOYSA-N 0 1 423.561 2.401 40 10 HECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000113833683 560805094 /nfs/dbraw/zinc/80/50/94/560805094.db2.gz WJESZNYCBOGIPQ-UHFFFAOYSA-N 0 1 411.370 2.322 40 10 HECBMN Cc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-] ZINC000216941467 568469598 /nfs/dbraw/zinc/46/95/98/568469598.db2.gz VARPVRGOYGGZGE-UHFFFAOYSA-N 0 1 404.492 2.134 40 10 HECBMN Cc1ccccc1N1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)C(=O)NC1=S ZINC000108004451 569353297 /nfs/dbraw/zinc/35/32/97/569353297.db2.gz JZTPRBOJTGFUKA-MHWRWJLKSA-N 0 1 418.478 2.266 40 10 HECBMN C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)C[N@H+](Cc2ccc(N4CCOCC4)cc2)CC3)C1 ZINC000012117872 132354303 /nfs/dbraw/zinc/35/43/03/132354303.db2.gz MNBDMIOHUFSCNK-GOSISDBHSA-N 0 1 423.561 2.401 40 10 HECBMN C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)C[N@@H+](Cc2ccc(N4CCOCC4)cc2)CC3)C1 ZINC000012117872 132354305 /nfs/dbraw/zinc/35/43/05/132354305.db2.gz MNBDMIOHUFSCNK-GOSISDBHSA-N 0 1 423.561 2.401 40 10 HECBMN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNCCc1c[nH]c2ccc(O)cc12 ZINC000006864293 557727493 /nfs/dbraw/zinc/72/74/93/557727493.db2.gz YBSDSCDCTZSBCL-LDADJPATSA-N 0 1 404.426 2.168 40 10 HECBMN C[C@@H](NC(=O)c1ccnc(N2CCN(C)CC2)c1)c1ccc(N2CCOCC2)cc1 ZINC000019662583 558953599 /nfs/dbraw/zinc/95/35/99/558953599.db2.gz GUGLHMXJEMOURD-GOSISDBHSA-N 0 1 409.534 2.161 40 10 HECBMN O=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc4ccccc4c3)cc2)C(=O)N1 ZINC000408759168 559273005 /nfs/dbraw/zinc/27/30/05/559273005.db2.gz ZBFABHUPCKICPC-UHFFFAOYSA-N 0 1 422.418 2.357 40 10 HECBMN CCc1cc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)ccc1OC ZINC000223712096 568557083 /nfs/dbraw/zinc/55/70/83/568557083.db2.gz FTZXHZIAMBWOQI-UHFFFAOYSA-N 0 1 403.548 2.488 40 10 HECBMN CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@@H]2CN(Cc3ccccc3O)CCN21 ZINC000253401194 291203487 /nfs/dbraw/zinc/20/34/87/291203487.db2.gz MPFKMGJTBDBNOB-IBGZPJMESA-N 0 1 415.559 2.362 40 10 biogenic,in-vitro HECBMN O=C1NC(=S)N(c2cccc(F)c2)C(=O)/C1=C\c1ccc(N2CCOCC2)o1 ZINC000009323191 132338686 /nfs/dbraw/zinc/33/86/86/132338686.db2.gz NLFWFQLOWDPAKC-PTNGSMBKSA-N 0 1 401.419 2.087 40 10 HECBMN NC(=O)COc1ccc(Cl)cc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000409265226 560704089 /nfs/dbraw/zinc/70/40/89/560704089.db2.gz RLTZSRUSMJQJMT-ZROIWOOFSA-N 0 1 415.858 2.035 40 10 HECBMN Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000059535600 568709217 /nfs/dbraw/zinc/70/92/17/568709217.db2.gz ULEJILGFJXEFDQ-UHFFFAOYSA-N 0 1 420.830 2.166 40 10 HECBMN CCOC(=O)[C@@H](C)Oc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cccc1OC ZINC000034702610 569360645 /nfs/dbraw/zinc/36/06/45/569360645.db2.gz CFTUPTXGMPWTDG-CPZHOGDASA-N 0 1 410.426 2.487 40 10 HECBMN NC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1 ZINC000408552348 557440873 /nfs/dbraw/zinc/44/08/73/557440873.db2.gz RTZUNKNMTAAZND-WQLSENKSSA-N 0 1 418.837 2.322 40 10 HECBMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccccc1N1CCOCC1 ZINC000408916272 560654241 /nfs/dbraw/zinc/65/42/41/560654241.db2.gz ATKGTTQJWIDGMC-GHRIWEEISA-N 0 1 411.458 2.494 40 10 HECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1cc(C)ccc1C ZINC000409267503 560704276 /nfs/dbraw/zinc/70/42/76/560704276.db2.gz NANYLAGRVSCHSE-UHFFFAOYSA-N 0 1 423.425 2.079 40 10 HECBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(I)c1 ZINC000409399795 560720764 /nfs/dbraw/zinc/72/07/64/560720764.db2.gz MMQIONAOHFSVHJ-WQLSENKSSA-N 0 1 406.179 2.458 40 10 HECBMN COc1cc(/C=C2\SC(=S)N(CC(=O)OC(C)C)C2=O)cc([N+](=O)[O-])c1O ZINC000034924587 568833046 /nfs/dbraw/zinc/83/30/46/568833046.db2.gz MFVAQJYKAYEZTG-SDQBBNPISA-N 0 1 412.445 2.462 40 10 HECBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCC(N)=O ZINC000033746559 569360461 /nfs/dbraw/zinc/36/04/61/569360461.db2.gz QDWSVXHNJMEEDI-ZSOIEALJSA-N 0 1 415.833 2.064 40 10 HECBMN NC(=O)COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000015013138 132460992 /nfs/dbraw/zinc/46/09/92/132460992.db2.gz KMJFZFYARWICFQ-DHDCSXOGSA-N 0 1 415.858 2.035 40 10 HECBMN COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000034793849 569360694 /nfs/dbraw/zinc/36/06/94/569360694.db2.gz YNHPVQAPGWIGON-IIMQCXAKSA-N 0 1 409.442 2.154 40 10 HECBMN CCc1nc(SC(=Cc2ccc(N3CC[NH+](C)CC3)c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1 ZINC000408631589 557570136 /nfs/dbraw/zinc/57/01/36/557570136.db2.gz KNDWUKZRXYRBJR-RVDMUPIBSA-N 0 1 418.479 2.245 40 10 HECBMN CCOC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000013546922 558538071 /nfs/dbraw/zinc/53/80/71/558538071.db2.gz SISBNBWKNWGELX-GDNBJRDFSA-N 0 1 416.430 2.042 40 10 HECBMN Cc1ccnc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=S)[n-]c3=O)cc2)n1 ZINC000104090328 559157841 /nfs/dbraw/zinc/15/78/41/559157841.db2.gz HTCNLWVMTHWXMF-DQRAZIAOSA-N 0 1 418.464 2.368 40 10 HECBMN COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(O)c3)C(=O)NC2=S)c(OC)c1 ZINC000409101960 560677338 /nfs/dbraw/zinc/67/73/38/560677338.db2.gz ZQPZCWDNBLLPIZ-MDWZMJQESA-N 0 1 414.439 2.249 40 10 HECBMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)ccc1OCC(=O)OC ZINC000004992980 560736715 /nfs/dbraw/zinc/73/67/15/560736715.db2.gz CAEYDMPENZOPIO-XNTDXEJSSA-N 0 1 416.430 2.042 40 10 HECBMN Cc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1NS(C)(=O)=O ZINC000216944468 568469631 /nfs/dbraw/zinc/46/96/31/568469631.db2.gz VZUXRZATOJYAQR-UHFFFAOYSA-N 0 1 416.547 2.048 40 10 HECBMN CN1CCN(c2ccc(CNC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)CC1 ZINC000219141296 568487209 /nfs/dbraw/zinc/48/72/09/568487209.db2.gz ZRWMLYACKZVKCU-UHFFFAOYSA-N 0 1 420.513 2.131 40 10 HECBMN COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)OC(C)C ZINC000034690219 569360596 /nfs/dbraw/zinc/36/05/96/569360596.db2.gz LSCXZJBNQZPKIM-ATVHPVEESA-N 0 1 410.426 2.487 40 10 HECBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1C ZINC000409262763 560704551 /nfs/dbraw/zinc/70/45/51/560704551.db2.gz JWKXDCWFTHOKBD-UHFFFAOYSA-N 0 1 423.425 2.079 40 10 HECBMN CCC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)s1 ZINC000224353863 568578966 /nfs/dbraw/zinc/57/89/66/568578966.db2.gz IFHRRCPTAISEEO-UHFFFAOYSA-N 0 1 409.537 2.355 40 10 HECBMN COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000409145122 560684510 /nfs/dbraw/zinc/68/45/10/560684510.db2.gz MKXIOFVGHPPHGE-WOJGMQOQSA-N 0 1 417.421 2.476 40 10 HECBMN Cc1ccc(NC(=O)COc2ccc(Cl)cc2C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000409227971 560698306 /nfs/dbraw/zinc/69/83/06/560698306.db2.gz YJAPGJOUYUOMNP-UHFFFAOYSA-N 0 1 413.817 2.415 40 10 HECBMN COC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)ccc1C ZINC000223859679 568561227 /nfs/dbraw/zinc/56/12/27/568561227.db2.gz VYWXHKCEYUDQKH-UHFFFAOYSA-N 0 1 417.531 2.012 40 10 HECBMN NC(=O)COc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1 ZINC000409214073 560696283 /nfs/dbraw/zinc/69/62/83/560696283.db2.gz XRRJYPVCBAAOTQ-JYRVWZFOSA-N 0 1 419.509 2.158 40 10 HECBMN CCCOC(=O)CN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)SC1=S ZINC000035088777 569027825 /nfs/dbraw/zinc/02/78/25/569027825.db2.gz DBXHRRGCOPHOLB-GHXNOFRVSA-N 0 1 412.445 2.463 40 10 HECBMN NC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000408961155 560658151 /nfs/dbraw/zinc/65/81/51/560658151.db2.gz AVLHXBNDZYNXCJ-OVCLIPMQSA-N 0 1 415.858 2.035 40 10 HECBMN COC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000223865031 568561312 /nfs/dbraw/zinc/56/13/12/568561312.db2.gz KGRNKIXJJXMABB-UHFFFAOYSA-N 0 1 417.531 2.012 40 10 HECBMN Cc1ccc(N2C(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)C(=O)NC2=S)cc1 ZINC000107857144 569353079 /nfs/dbraw/zinc/35/30/79/569353079.db2.gz JZCKZSAMYCQMAX-LICLKQGHSA-N 0 1 418.478 2.266 40 10 HECBMN CCOC(=O)[C@@H](C)Oc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cccc1OC ZINC000006206368 569359897 /nfs/dbraw/zinc/35/98/97/569359897.db2.gz CFTUPTXGMPWTDG-INQVIGDZSA-N 0 1 410.426 2.487 40 10 HECBMN CNc1nc([C@H]2CCCN2C(=O)CCN(C)c2ccc(OC)cc2)nc2c1CNCC2 ZINC000072372377 558959661 /nfs/dbraw/zinc/95/96/61/558959661.db2.gz HMHRQDWMNKJOCE-HXUWFJFHSA-N 0 1 424.549 2.363 40 10 HECBMN Cc1nnc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=S)[n-]c3=O)cc2)s1 ZINC000104090432 559157857 /nfs/dbraw/zinc/15/78/57/559157857.db2.gz VZTNKKAPOBXKHA-HNENSFHCSA-N 0 1 424.493 2.429 40 10 HECBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409007300 560664769 /nfs/dbraw/zinc/66/47/69/560664769.db2.gz 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