smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NC(=O)CC2S/C(=N/[C@H](C)c3ccccc3)NC2=O)c([N+](=O)[O-])c1 ZINC000009540278 524519026 /nfs/dbraw/zinc/51/90/26/524519026.db2.gz CDAOKTCPMZLTDW-PXAZEXFGSA-N 0 2 428.470 3.281 50 30 IGEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N/[C@H](C)c3ccccc3)NC2=O)c([N+](=O)[O-])c1 ZINC000009540278 524519035 /nfs/dbraw/zinc/51/90/35/524519035.db2.gz CDAOKTCPMZLTDW-PXAZEXFGSA-N 0 2 428.470 3.281 50 30 IGEALN O=C(CC1S/C(=N\N=C2CCCC2)NC1=O)Nc1ccc(Br)cc1F ZINC000008386166 527144569 /nfs/dbraw/zinc/14/45/69/527144569.db2.gz WBBICWKJNIXTMC-ZDUSSCGKSA-N 0 2 427.299 3.434 50 30 IGEALN O=C(C[C@@H]1S/C(=N\N=C2CCCC2)NC1=O)Nc1ccc(Br)cc1F ZINC000008386166 527144573 /nfs/dbraw/zinc/14/45/73/527144573.db2.gz WBBICWKJNIXTMC-ZDUSSCGKSA-N 0 2 427.299 3.434 50 30 IGEALN O=[N+]([O-])c1cccc(C=NNc2nnc3c4cc(Br)ccc4[nH]c3n2)c1O ZINC000035896918 527384344 /nfs/dbraw/zinc/38/43/44/527384344.db2.gz KFSXOQKAMXDAAC-CNHKJKLMSA-N 0 2 428.206 3.328 50 30 IGEALN COc1ccc(-c2nc(SCC(=O)N3CCCc4ccccc43)[nH]c(=O)c2C#N)cc1 ZINC000002639090 536526272 /nfs/dbraw/zinc/52/62/72/536526272.db2.gz GIVSASMTGAONSF-UHFFFAOYSA-N 0 2 432.505 3.389 50 30 IGEALN O=C(CC1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1ccccc1C(F)(F)F ZINC000008385052 556160806 /nfs/dbraw/zinc/16/08/06/556160806.db2.gz QXUMGTFTCNOPCR-MQEPLNOPSA-N 0 2 436.415 3.361 50 30 IGEALN O=C(C[C@@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1ccccc1C(F)(F)F ZINC000008385052 556160810 /nfs/dbraw/zinc/16/08/10/556160810.db2.gz QXUMGTFTCNOPCR-MQEPLNOPSA-N 0 2 436.415 3.361 50 30 IGEALN CC[C@H](C)/N=C1\NC(=O)C(CC(=O)Nc2ccc(I)cc2)S1 ZINC000021862187 523821464 /nfs/dbraw/zinc/82/14/64/523821464.db2.gz JBARAROFEAKYDK-JOYOIKCWSA-N 0 2 431.299 3.006 50 30 IGEALN CC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S1 ZINC000021862187 523821470 /nfs/dbraw/zinc/82/14/70/523821470.db2.gz JBARAROFEAKYDK-JOYOIKCWSA-N 0 2 431.299 3.006 50 30 IGEALN CCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)ccc1OC ZINC000001171718 555667380 /nfs/dbraw/zinc/66/73/80/555667380.db2.gz ORJOMJWFVXYXRK-QMFLXTPQSA-N 0 2 440.525 3.353 50 30 IGEALN CCOc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)ccc1OC ZINC000001171718 555667383 /nfs/dbraw/zinc/66/73/83/555667383.db2.gz ORJOMJWFVXYXRK-QMFLXTPQSA-N 0 2 440.525 3.353 50 30 IGEALN CC/N=C1/SC(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1CC ZINC000008437467 556173949 /nfs/dbraw/zinc/17/39/49/556173949.db2.gz RJOSPGSEPJDNOH-XESANNGCSA-N 0 2 437.587 3.328 50 30 IGEALN CC/N=C1/S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1CC ZINC000008437467 556173953 /nfs/dbraw/zinc/17/39/53/556173953.db2.gz RJOSPGSEPJDNOH-XESANNGCSA-N 0 2 437.587 3.328 50 30 IGEALN CC/N=C1/SC(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1CC ZINC000008437470 556174018 /nfs/dbraw/zinc/17/40/18/556174018.db2.gz RJOSPGSEPJDNOH-IIQIJDNVSA-N 0 2 437.587 3.328 50 30 IGEALN CC/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1CC ZINC000008437470 556174019 /nfs/dbraw/zinc/17/40/19/556174019.db2.gz RJOSPGSEPJDNOH-IIQIJDNVSA-N 0 2 437.587 3.328 50 30 IGEALN CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3C)S2)c1 ZINC000015746776 556548485 /nfs/dbraw/zinc/54/84/85/556548485.db2.gz JKVDLSVQNKPSNT-FOGHPNEFSA-N 0 2 437.525 3.294 50 30 IGEALN CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3C)S2)c1 ZINC000015746776 556548486 /nfs/dbraw/zinc/54/84/86/556548486.db2.gz JKVDLSVQNKPSNT-FOGHPNEFSA-N 0 2 437.525 3.294 50 30 IGEALN NS(=O)(=O)c1ccc(C/N=C/c2cc(Br)c(O)c(Br)c2)cc1 ZINC000001028732 568653460 /nfs/dbraw/zinc/65/34/60/568653460.db2.gz PEJJZQVLHPPZND-QGMBQPNBSA-N 0 2 448.136 3.184 50 30 IGEALN COC(=O)C[C@@H]1SC(=Nc2nc[nH]c2C(=O)Nc2ccccc2)N(c2ccccc2)C1=O ZINC000001414564 568790331 /nfs/dbraw/zinc/79/03/31/568790331.db2.gz VTADUKPHJLHPHS-DAAIQYDRSA-N 0 2 449.492 3.361 50 30 IGEALN Oc1c(Br)cc(CN=NC(=S)NC[C@@H]2CCCO2)cc1Br ZINC000013657882 526322726 /nfs/dbraw/zinc/32/27/26/526322726.db2.gz KLNDKKSFSQESDF-CKOTXCHGSA-N 0 2 437.157 3.306 50 30 IGEALN COC(=O)c1ccc(NC(=O)CC2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1 ZINC000096822740 557205599 /nfs/dbraw/zinc/20/55/99/557205599.db2.gz CVXDBBJWYWRYBI-IJCFDHGGSA-N 0 2 427.482 3.072 50 30 IGEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3cccc(OC)c3)N(C)C2=O)cc1 ZINC000101602232 557294553 /nfs/dbraw/zinc/29/45/53/557294553.db2.gz FVENLJNPGMCBBB-IPVOUAOMSA-N 0 2 441.509 3.462 50 30 IGEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(OC)c3)N(C)C2=O)cc1 ZINC000101602232 557294556 /nfs/dbraw/zinc/29/45/56/557294556.db2.gz FVENLJNPGMCBBB-IPVOUAOMSA-N 0 2 441.509 3.462 50 30 IGEALN CC/N=C1\SC(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1CC ZINC000102444227 557325844 /nfs/dbraw/zinc/32/58/44/557325844.db2.gz RJOSPGSEPJDNOH-OCPHHGBZSA-N 0 2 437.587 3.328 50 30 IGEALN CC/N=C1\S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1CC ZINC000102444227 557325846 /nfs/dbraw/zinc/32/58/46/557325846.db2.gz RJOSPGSEPJDNOH-OCPHHGBZSA-N 0 2 437.587 3.328 50 30 IGEALN CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CCNS(=O)(=O)c1ccc(CC#N)cc1 ZINC000225546187 557739871 /nfs/dbraw/zinc/73/98/71/557739871.db2.gz RVNUPWTWCAVTRC-NRFANRHFSA-N 0 2 438.553 3.154 50 30 IGEALN C=CCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cn[nH]c3)c2)cc1OC ZINC000078992491 569321647 /nfs/dbraw/zinc/32/16/47/569321647.db2.gz QIMUWBKQFHWTCH-UHFFFAOYSA-N 0 2 428.470 3.036 50 30 IGEALN CC(=O)c1cccc(NC(=O)CC2SC(=NN=C(C)c3ccc(F)cc3)NC2=O)c1 ZINC000012378809 518431291 /nfs/dbraw/zinc/43/12/91/518431291.db2.gz KQMUJIPCSZVBBX-SAMQYFKISA-N 0 2 426.473 3.369 50 30 IGEALN CC(=O)c1cccc(NC(=O)C[C@@H]2SC(=NN=C(C)c3ccc(F)cc3)NC2=O)c1 ZINC000012378809 518431303 /nfs/dbraw/zinc/43/13/03/518431303.db2.gz KQMUJIPCSZVBBX-SAMQYFKISA-N 0 2 426.473 3.369 50 30 IGEALN CCNC(=O)C[C@@H]1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000020608893 521738993 /nfs/dbraw/zinc/73/89/93/521738993.db2.gz IIFKETFYAKQYBQ-COPMAWBXSA-N 0 2 427.526 3.362 50 30 IGEALN CCNC(=O)CC1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000020608893 521738994 /nfs/dbraw/zinc/73/89/94/521738994.db2.gz IIFKETFYAKQYBQ-COPMAWBXSA-N 0 2 427.526 3.362 50 30 IGEALN COc1ccc(-c2nc(SCC(=O)N[C@@H](C)c3cccs3)[nH]c(=O)c2C#N)cc1 ZINC000032882986 556509340 /nfs/dbraw/zinc/50/93/40/556509340.db2.gz OSOHMJGRWXIMIR-LBPRGKRZSA-N 0 2 426.523 3.348 50 30 IGEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3cccc(OC)c3)N(C)C2=O)cc1 ZINC000101602225 557294172 /nfs/dbraw/zinc/29/41/72/557294172.db2.gz FVENLJNPGMCBBB-RWUVGJFLSA-N 0 2 441.509 3.462 50 30 IGEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(OC)c3)N(C)C2=O)cc1 ZINC000101602225 557294176 /nfs/dbraw/zinc/29/41/76/557294176.db2.gz FVENLJNPGMCBBB-RWUVGJFLSA-N 0 2 441.509 3.462 50 30 IGEALN CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNS(=O)(=O)c1ccc(CC#N)cc1 ZINC000225546157 557739892 /nfs/dbraw/zinc/73/98/92/557739892.db2.gz RVNUPWTWCAVTRC-OAQYLSRUSA-N 0 2 438.553 3.154 50 30 IGEALN CC(C)c1nnc2ccc(NS(=O)(=O)c3cc(Br)c(C#N)cc3F)cn21 ZINC000328594526 569317659 /nfs/dbraw/zinc/31/76/59/569317659.db2.gz QOYDTLPCUQUSIS-UHFFFAOYSA-N 0 2 438.282 3.427 50 30 IGEALN COC(=O)C[C@H]1SC(=Nc2nc[nH]c2C(=O)Nc2ccccc2)N(c2ccccc2)C1=O ZINC000008654381 523360979 /nfs/dbraw/zinc/36/09/79/523360979.db2.gz VTADUKPHJLHPHS-ZLXSMEDCSA-N 0 2 449.492 3.361 50 30 IGEALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)cc3)C2=O)c1 ZINC000017145779 556669952 /nfs/dbraw/zinc/66/99/52/556669952.db2.gz TUNHBLKFHRMTRU-QGOAFFKASA-N 0 2 435.436 3.053 50 30 IGEALN CCCCNC(O)=NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccccc2)cc1 ZINC000027563929 557265536 /nfs/dbraw/zinc/26/55/36/557265536.db2.gz VEOXMCZNWXKKNX-UHFFFAOYSA-N 0 2 433.530 3.477 50 30 IGEALN Cc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000100937611 557279128 /nfs/dbraw/zinc/27/91/28/557279128.db2.gz DXULNUGLJORILD-UHFFFAOYSA-N 0 2 434.477 3.269 50 30 IGEALN C#CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000006973851 569114805 /nfs/dbraw/zinc/11/48/05/569114805.db2.gz YJNZEUKXMWUXSJ-VBKFSLOCSA-N 0 2 439.265 3.436 50 30 IGEALN COc1ccc(NC(=O)CC2SC(=NN=Cc3ccc(O)c(OC)c3)NC2=O)cc1 ZINC000009332798 569523046 /nfs/dbraw/zinc/52/30/46/569523046.db2.gz HTGLLVWIDXWDAA-LASGFXPTSA-N 0 2 428.470 3.200 50 30 IGEALN COc1ccc(NC(=O)C[C@H]2SC(=NN=Cc3ccc(O)c(OC)c3)NC2=O)cc1 ZINC000009332798 569523047 /nfs/dbraw/zinc/52/30/47/569523047.db2.gz HTGLLVWIDXWDAA-LASGFXPTSA-N 0 2 428.470 3.200 50 30 IGEALN COc1ccccc1-n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O ZINC000009440209 569535207 /nfs/dbraw/zinc/53/52/07/569535207.db2.gz PHKOCNBJHAPCJW-UHFFFAOYSA-N 0 2 425.238 3.417 50 30 IGEALN COC(=O)c1cc(S(=O)(=O)Nc2ccc(CC#N)cc2)c(F)cc1Br ZINC000083891640 521914552 /nfs/dbraw/zinc/91/45/52/521914552.db2.gz DLPKWQLBWWISPA-UHFFFAOYSA-N 0 2 427.251 3.242 50 30 IGEALN CCNC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000009601474 556302418 /nfs/dbraw/zinc/30/24/18/556302418.db2.gz ICDUGTHBRVRAGP-GOTYSUTNSA-N 0 2 429.473 3.212 50 30 IGEALN CCNC(=O)CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000009601474 556302420 /nfs/dbraw/zinc/30/24/20/556302420.db2.gz ICDUGTHBRVRAGP-GOTYSUTNSA-N 0 2 429.473 3.212 50 30 IGEALN CNC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000009846388 556313227 /nfs/dbraw/zinc/31/32/27/556313227.db2.gz PYVSJBYNEVRLJT-NWIBBQCFSA-N 0 2 445.516 3.153 50 30 IGEALN O=[N+]([O-])c1ccc(O)c(C=N[N-]c2nc3nc4ccc(Br)cc4c-3[nH][nH+]2)c1 ZINC000016511588 556612998 /nfs/dbraw/zinc/61/29/98/556612998.db2.gz VFULVKGLRRYEBX-CNHKJKLMSA-N 0 2 428.206 3.328 50 30 IGEALN O=[N+]([O-])c1ccc(O)c(C=NNc2nnc3c4cc(Br)ccc4[nH]c3n2)c1 ZINC000016511588 556613002 /nfs/dbraw/zinc/61/30/02/556613002.db2.gz VFULVKGLRRYEBX-CNHKJKLMSA-N 0 2 428.206 3.328 50 30 IGEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)NCCc3ccccc3)C(=O)N2C)cc1 ZINC000020168741 556994318 /nfs/dbraw/zinc/99/43/18/556994318.db2.gz YLDLXXKBLJVPEF-APPAOHSRSA-N 0 2 439.537 3.174 50 30 IGEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102723306 557369211 /nfs/dbraw/zinc/36/92/11/557369211.db2.gz BIIXLXMQVYMCHR-SXWSKBOKSA-N 0 2 428.451 3.443 50 30 IGEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000102878443 557407102 /nfs/dbraw/zinc/40/71/02/557407102.db2.gz VAZIDMYUWUJWBY-NYSCORLISA-N 0 2 436.508 3.144 50 30 IGEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000102886961 557409435 /nfs/dbraw/zinc/40/94/35/557409435.db2.gz MZYCRTPHYHXYAD-JBCNATCCSA-N 0 2 425.481 3.495 50 30 IGEALN COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)ccc1O ZINC000001242437 568774663 /nfs/dbraw/zinc/77/46/63/568774663.db2.gz SVKOESDFKLFCSL-CTJICSLTSA-N 0 2 432.889 3.005 50 30 IGEALN COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)ccc1O ZINC000001242437 568774665 /nfs/dbraw/zinc/77/46/65/568774665.db2.gz SVKOESDFKLFCSL-CTJICSLTSA-N 0 2 432.889 3.005 50 30 IGEALN C=CCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)cc1OC ZINC000034767435 568867207 /nfs/dbraw/zinc/86/72/07/568867207.db2.gz SBTYFMUTQMXHMQ-UHFFFAOYSA-N 0 2 448.523 3.499 50 30 IGEALN O=C(CC1S/C(=N/N=C/c2ccccc2O)NC1=O)Nc1ccc(Br)cc1 ZINC000009329940 569522986 /nfs/dbraw/zinc/52/29/86/569522986.db2.gz QHYWXCMSZVMEBW-IXJMWADBSA-N 0 2 447.314 3.105 50 30 IGEALN O=C(C[C@H]1S/C(=N/N=C/c2ccccc2O)NC1=O)Nc1ccc(Br)cc1 ZINC000009329940 569522987 /nfs/dbraw/zinc/52/29/87/569522987.db2.gz QHYWXCMSZVMEBW-IXJMWADBSA-N 0 2 447.314 3.105 50 30 IGEALN CCOC(=O)[C@@](O)(c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(OC)c1)C(F)(F)F ZINC000002271189 521176259 /nfs/dbraw/zinc/17/62/59/521176259.db2.gz YVFLGCTWLZJSED-TXRNYMQSSA-N 0 2 442.346 3.373 50 30 IGEALN CCOC(=O)c1ccc(/N=C2/S[C@H](CC(N)=O)C(=O)N2CCCc2ccccc2)cc1 ZINC000102407286 557301821 /nfs/dbraw/zinc/30/18/21/557301821.db2.gz YRHKZBHYDKCVEJ-ZSMQMEODSA-N 0 2 439.537 3.303 50 30 IGEALN COc1ccc(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)cc1 ZINC000009440449 569535203 /nfs/dbraw/zinc/53/52/03/569535203.db2.gz BEGTWXRCBJSTEQ-UHFFFAOYSA-N 0 2 425.238 3.417 50 30 IGEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3OC)C(=O)N2C)cc1 ZINC000013153527 523472741 /nfs/dbraw/zinc/47/27/41/523472741.db2.gz JFLFKCRHKNJPCJ-UGNPLGLKSA-N 0 2 429.498 3.303 50 30 IGEALN C=CCOc1ccc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[nH]2)cc1OC ZINC000034766235 555906812 /nfs/dbraw/zinc/90/68/12/555906812.db2.gz DOFJTUOBMPALDZ-UHFFFAOYSA-N 0 2 426.517 3.447 50 30 IGEALN Cc1c(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1C#N ZINC000098086811 557122635 /nfs/dbraw/zinc/12/26/35/557122635.db2.gz OHBYSTNERFDQJA-ZHACJKMWSA-N 0 2 427.420 3.325 50 30 IGEALN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000008964631 569491256 /nfs/dbraw/zinc/49/12/56/569491256.db2.gz ZEWZPYNKPVCLLK-HXUWFJFHSA-N 0 2 425.437 3.370 50 30 IGEALN Cc1cc(C)n(N=Cc2cc(Br)cc(Br)c2O)c(=O)c1C#N ZINC000245263939 569501725 /nfs/dbraw/zinc/50/17/25/569501725.db2.gz BQVSPEAQCUEXBL-UHFFFAOYSA-N 0 2 425.080 3.450 50 30 IGEALN COc1ccc(NC(=O)CC2SC(=NN=Cc3ccc(O)c(OC)c3)NC2=O)cc1 ZINC000009332800 569523068 /nfs/dbraw/zinc/52/30/68/569523068.db2.gz HTGLLVWIDXWDAA-RYFGYPJOSA-N 0 2 428.470 3.200 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