smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1[nH+]cc(/C=C(\Cc2ccc(O)c(O)c2)C(=O)[O-])n1Cc1ccccc1Cl ZINC000001552589 562922937 /nfs/dbraw/zinc/92/29/37/562922937.db2.gz FWBPMNPTPSMCQQ-QGOAFFKASA-N 0 1 440.927 5.049 1 10 IKCFMN COc1ccc2c(c1)nc1cc(Cl)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026847625 563037704 /nfs/dbraw/zinc/03/77/04/563037704.db2.gz HNFQVCGTDFCEJQ-UHFFFAOYSA-N 0 1 427.913 5.165 1 10 IKCFMN Cc1cccc2c1nc1cc(F)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027732427 563046240 /nfs/dbraw/zinc/04/62/40/563046240.db2.gz YKYBTUDHDNMDFI-UHFFFAOYSA-N 0 1 438.528 5.017 1 10 IKCFMN C[C@H]1c2c(Cl)c(O)c(O)c(Cl)c2CCN1C(=S)NCCc1ccc(Cl)cc1 ZINC000029123280 563073924 /nfs/dbraw/zinc/07/39/24/563073924.db2.gz PJIDRAVOPYFKTG-JTQLQIEISA-N 0 1 445.799 5.094 1 10 IKCFMN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccn2)cc1 ZINC000034207250 563085720 /nfs/dbraw/zinc/08/57/20/563085720.db2.gz VKCCMLORNVJVLH-UHFFFAOYSA-N 0 1 428.941 5.064 1 10 IKCFMN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1 ZINC000038839494 563098459 /nfs/dbraw/zinc/09/84/59/563098459.db2.gz LFWVCWWMFMYSOG-UHFFFAOYSA-N 0 1 428.941 5.064 1 10 IKCFMN Oc1c(Cl)cc(Cl)cc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1 ZINC000045337757 563131656 /nfs/dbraw/zinc/13/16/56/563131656.db2.gz QSDHRATYXWRXIW-UHFFFAOYSA-N 0 1 435.351 6.237 1 10 IKCFMN Oc1cc2c(cc1O)CN(CC[C@@H](Oc1ccccc1C(F)(F)F)c1ccccc1)CC2 ZINC000013530664 562992075 /nfs/dbraw/zinc/99/20/75/562992075.db2.gz KCMGKHORSUDFCC-HSZRJFAPSA-N 0 1 443.465 5.685 1 10 IKCFMN O=S(=O)([N-]c1cccc(Nc2c3ccccc3[nH+]c3ccccc32)c1)c1ccccc1 ZINC000026842246 563037538 /nfs/dbraw/zinc/03/75/38/563037538.db2.gz RIAUYKGERIOXAG-UHFFFAOYSA-N 0 1 425.513 5.932 1 10 IKCFMN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(Cl)cc21 ZINC000029479419 563081050 /nfs/dbraw/zinc/08/10/50/563081050.db2.gz IHFIDMWUKAEXKF-UHFFFAOYSA-N 0 1 426.929 5.198 1 10 IKCFMN Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1 ZINC000038840827 563098456 /nfs/dbraw/zinc/09/84/56/563098456.db2.gz QFFJZCKRJQACRC-UHFFFAOYSA-N 0 1 442.968 5.373 1 10 IKCFMN Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@H](C)C[NH2+]Cc3c([O-])ccc4ccccc43)C[C@@H]1O2 ZINC000095555639 563181306 /nfs/dbraw/zinc/18/13/06/563181306.db2.gz PMIMUODJLVCWDZ-GSQWSPMESA-N 0 1 431.532 5.177 1 10 IKCFMN COP(=O)(Nc1ccc(Nc2c3ccccc3nc3ccc(Cl)cc32)cc1)OC ZINC000026003777 563028315 /nfs/dbraw/zinc/02/83/15/563028315.db2.gz MNSFRJPKRZXQNR-UHFFFAOYSA-N 0 1 427.828 6.598 1 10 IKCFMN Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1 ZINC000036471946 563095303 /nfs/dbraw/zinc/09/53/03/563095303.db2.gz IJIBPPFCGDLFIP-UHFFFAOYSA-N 0 1 432.370 5.646 1 10 IKCFMN COc1ccc2c(c1)[C@@]1(CC=C(C)C)CCN(Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000040835641 563107277 /nfs/dbraw/zinc/10/72/77/563107277.db2.gz BOTUNKZALQDRDH-LOYHVIPDSA-N 0 1 438.615 6.542 1 10 IKCFMN CC(C)=CCC/C(C)=C/C[C@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)[C@@]1(Cl)CC=C(C)C ZINC000014612351 560223034 /nfs/dbraw/zinc/22/30/34/560223034.db2.gz DRVVWOVFACYRGZ-GFNWSNCPSA-N 0 1 446.971 5.625 1 10 in-vitro IKCFMN CN(C)/N=N/c1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026850362 563037706 /nfs/dbraw/zinc/03/77/06/563037706.db2.gz QKVZLTHLJDEDFA-IMVLJIQESA-N 0 1 434.525 5.063 1 10 IKCFMN C[C@@H]1c2c(Cl)c(O)c(O)c(Cl)c2CCN1C(=S)NCCc1ccc(Cl)cc1 ZINC000029123281 563073910 /nfs/dbraw/zinc/07/39/10/563073910.db2.gz PJIDRAVOPYFKTG-SNVBAGLBSA-N 0 1 445.799 5.094 1 10 IKCFMN CN1CCc2cc(-c3cccc4c5ccccc5oc43)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000040880686 563109830 /nfs/dbraw/zinc/10/98/30/563109830.db2.gz XIJMIVGGWJHATO-HSZRJFAPSA-N 0 1 433.507 6.416 1 10 IKCFMN CCCCCCNc1ccc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc32)cc1 ZINC000053228126 563141306 /nfs/dbraw/zinc/14/13/06/563141306.db2.gz MWKSDFGLOSJJTG-UHFFFAOYSA-N 0 1 433.983 7.786 1 10 IKCFMN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cc(Cl)cc(Cl)c1O ZINC000095562050 563182568 /nfs/dbraw/zinc/18/25/68/563182568.db2.gz WTDGCYXEYIDSPB-MRXNPFEDSA-N 0 1 428.113 5.159 1 10 IKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Cl)ccc21 ZINC000026005067 563028293 /nfs/dbraw/zinc/02/82/93/563028293.db2.gz SWQPHPDMZOWSQQ-UHFFFAOYSA-N 0 1 427.913 5.165 1 10 IKCFMN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Br)ccc32)cc1 ZINC000026003814 563028341 /nfs/dbraw/zinc/02/83/41/563028341.db2.gz UTJTTYAOWDXHNW-UHFFFAOYSA-N 0 1 442.338 5.266 1 10 IKCFMN CCCCCCN(C)c1ccc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc32)cc1 ZINC000026580044 563034191 /nfs/dbraw/zinc/03/41/91/563034191.db2.gz YSRCDJHAIFTVJC-UHFFFAOYSA-N 0 1 448.010 7.810 1 10 IKCFMN O=S(=O)(Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)[N-]c1ccccn1 ZINC000026841748 563037546 /nfs/dbraw/zinc/03/75/46/563037546.db2.gz XYADFDBJIZKXBS-UHFFFAOYSA-N 0 1 440.528 5.469 1 10 IKCFMN CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)OC(C)(C)C)C([O-])=C[N+]#N ZINC000027631489 563044798 /nfs/dbraw/zinc/04/47/98/563044798.db2.gz RIUKPDJEJWMRLW-ASVLODSOSA-N 0 1 449.661 5.902 1 10 IKCFMN CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Cl)ccc21 ZINC000027728621 563046096 /nfs/dbraw/zinc/04/60/96/563046096.db2.gz GPPJQBFHHZZIDR-UHFFFAOYSA-N 0 1 440.956 5.223 1 10 IKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(Cl)cc21 ZINC000029469285 563080562 /nfs/dbraw/zinc/08/05/62/563080562.db2.gz RVAGMRKFEDUGPE-UHFFFAOYSA-N 0 1 427.913 5.165 1 10 IKCFMN CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(=O)c2ccncc2)cc1 ZINC000038799675 563098251 /nfs/dbraw/zinc/09/82/51/563098251.db2.gz NOSFESUGDNNCFP-UHFFFAOYSA-N 0 1 428.941 5.064 1 10 IKCFMN COc1ccc2c(c1)[C@@]1(CC=C(C)C)CCN(Cc3ccccc3)[C@H]1N2Cc1ccccc1 ZINC000058520158 563143945 /nfs/dbraw/zinc/14/39/45/563143945.db2.gz BOTUNKZALQDRDH-XZWHSSHBSA-N 0 1 438.615 6.542 1 10 IKCFMN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cc(Cl)cc(Cl)c1O ZINC000095562049 563182577 /nfs/dbraw/zinc/18/25/77/563182577.db2.gz WTDGCYXEYIDSPB-INIZCTEOSA-N 0 1 428.113 5.159 1 10 IKCFMN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(C(F)(F)F)ccc32)cc1 ZINC000026841861 563037529 /nfs/dbraw/zinc/03/75/29/563037529.db2.gz PTEUZIGZYOMOBV-UHFFFAOYSA-N 0 1 431.439 5.522 1 10 IKCFMN CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc32)c(OC)c1 ZINC000026851780 563037846 /nfs/dbraw/zinc/03/78/46/563037846.db2.gz JWHLOWWRZABPRA-UHFFFAOYSA-N 0 1 441.940 5.555 1 10 IKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1 ZINC000026934952 563037796 /nfs/dbraw/zinc/03/77/96/563037796.db2.gz OGFYTMQZCQHHBW-UHFFFAOYSA-N 0 1 427.913 5.165 1 10 IKCFMN CN1C[C@H](C(=O)OC2CCCCC2)C[C@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@@H]21 ZINC000027518857 563042582 /nfs/dbraw/zinc/04/25/82/563042582.db2.gz KCGKCOSXAOFVQE-PWMMPXSUSA-N 0 1 442.603 5.526 1 10 IKCFMN CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccn2)c1[O-] ZINC000028013919 563049779 /nfs/dbraw/zinc/04/97/79/563049779.db2.gz CXUAGTCYLKJHOZ-UHFFFAOYSA-N 0 1 448.954 5.480 1 10 IKCFMN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1 ZINC000033970421 563085143 /nfs/dbraw/zinc/08/51/43/563085143.db2.gz SMBFHJNRJHAKGZ-UHFFFAOYSA-N 0 1 428.941 5.064 1 10 IKCFMN COc1ccc2c(c1)[C@]1(CC=C(C)C)CCN(Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000040835639 563107232 /nfs/dbraw/zinc/10/72/32/563107232.db2.gz BOTUNKZALQDRDH-IHLOFXLRSA-N 0 1 438.615 6.542 1 10 IKCFMN COc1ccc(C[N@H+]2CCC[C@@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c(O)c1 ZINC000045187599 563122873 /nfs/dbraw/zinc/12/28/73/563122873.db2.gz GZVODVRGEGKWRE-XMMPIXPASA-N 0 1 439.502 5.450 1 10 IKCFMN Oc1ccc(CN(Cc2cc(Cl)cc(Cl)c2O)C(=S)Nc2ccccc2)cc1 ZINC000045338014 563131676 /nfs/dbraw/zinc/13/16/76/563131676.db2.gz APBCLSCKMPCKMF-UHFFFAOYSA-N 0 1 433.360 5.804 1 10 IKCFMN COc1ccc(CC[N@@H+](Cc2ccccc2)Cc2c([O-])ccc3c(=O)cc(C)oc32)cc1 ZINC000064479905 563153653 /nfs/dbraw/zinc/15/36/53/563153653.db2.gz VSFJYHQLWUBCAC-UHFFFAOYSA-N 0 1 429.516 5.061 1 10 IKCFMN CCCCCc1cc(O)c2c(ccc3c(O)c4c(cc32)C(=O)c2cc(O)cc(O)c2C4=O)c1 ZINC000013376479 560215539 /nfs/dbraw/zinc/21/55/39/560215539.db2.gz KQPKOQPRDHCAAB-UHFFFAOYSA-N 0 1 442.467 5.324 1 10 in-vitro IKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c3ccccc3ccc21 ZINC000003798030 562938142 /nfs/dbraw/zinc/93/81/42/562938142.db2.gz DEXVMQVUMKRDSW-UHFFFAOYSA-N 0 1 443.528 5.665 1 10 IKCFMN COP(=O)(Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc32)cc1)OC ZINC000025999277 563028182 /nfs/dbraw/zinc/02/81/82/563028182.db2.gz UTSLIFPFTFQPJY-UHFFFAOYSA-N 0 1 427.828 6.598 1 10 IKCFMN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccn2)c1[O-] ZINC000028091492 563050329 /nfs/dbraw/zinc/05/03/29/563050329.db2.gz YDBJRFRWHOFDPE-UHFFFAOYSA-N 0 1 432.955 6.241 1 10 IKCFMN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Cl)ccc21 ZINC000029469564 563080567 /nfs/dbraw/zinc/08/05/67/563080567.db2.gz QCFPAHWCABYTSD-UHFFFAOYSA-N 0 1 426.929 5.198 1 10 IKCFMN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C)cccc21 ZINC000029476708 563080935 /nfs/dbraw/zinc/08/09/35/563080935.db2.gz PEXVLOBOAHTOQX-UHFFFAOYSA-N 0 1 440.956 5.507 1 10 IKCFMN COc1ccc(C[N@H+]2CCC[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c(O)c1 ZINC000045187596 563122896 /nfs/dbraw/zinc/12/28/96/563122896.db2.gz GZVODVRGEGKWRE-DEOSSOPVSA-N 0 1 439.502 5.450 1 10 IKCFMN COc1ccc(C[NH+](Cc2ccc(OC)cc2)Cc2c([O-])ccc3c(=O)cc(C)oc32)cc1 ZINC000064510375 563153989 /nfs/dbraw/zinc/15/39/89/563153989.db2.gz ZYVIOVMSXCXPHL-UHFFFAOYSA-N 0 1 445.515 5.027 1 10 IKCFMN Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@@H](C)C[NH2+]Cc3c([O-])ccc4ccccc43)C[C@@H]1O2 ZINC000095555638 563181359 /nfs/dbraw/zinc/18/13/59/563181359.db2.gz PMIMUODJLVCWDZ-GIIVHJRKSA-N 0 1 431.532 5.177 1 10 IKCFMN Oc1cc2c(cc1O)CN(CC[C@H](Oc1ccccc1C(F)(F)F)c1ccccc1)CC2 ZINC000013530667 562992089 /nfs/dbraw/zinc/99/20/89/562992089.db2.gz KCMGKHORSUDFCC-QHCPKHFHSA-N 0 1 443.465 5.685 1 10 IKCFMN CC1(C)CCC[N@@H+](Cc2c([O-])ccc3c2oc(N)c(-c2nc4ccccc4s2)c3=O)C1 ZINC000013656208 562999375 /nfs/dbraw/zinc/99/93/75/562999375.db2.gz LJOIDUOJWKRCJN-UHFFFAOYSA-N 0 1 435.549 5.222 1 10 IKCFMN COc1ccc(N(CCN2CCN(C/C=C/c3ccccc3)CC2)Cc2ccccc2)cc1 ZINC000022925666 563025971 /nfs/dbraw/zinc/02/59/71/563025971.db2.gz BBGVXIKGGVJPNA-MDWZMJQESA-N 0 1 441.619 5.033 1 10 IKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C)cccc21 ZINC000026846909 563037603 /nfs/dbraw/zinc/03/76/03/563037603.db2.gz YAGHQTIMYYHUEQ-UHFFFAOYSA-N 0 1 441.940 5.474 1 10 IKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)c(Cl)ccc21 ZINC000026844347 563037605 /nfs/dbraw/zinc/03/76/05/563037605.db2.gz SQBFUOZYFHBSJL-UHFFFAOYSA-N 0 1 441.940 5.474 1 10 IKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cccc(Cl)c21 ZINC000026849201 563037723 /nfs/dbraw/zinc/03/77/23/563037723.db2.gz KIALLNYEJZTKCF-UHFFFAOYSA-N 0 1 427.913 5.165 1 10 IKCFMN CN1C[C@H](C(=O)OC2CCCCC2)C[C@@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@@H]21 ZINC000027518858 563042609 /nfs/dbraw/zinc/04/26/09/563042609.db2.gz KCGKCOSXAOFVQE-JBBQQGGESA-N 0 1 442.603 5.526 1 10 IKCFMN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c3ccccc3ccc21 ZINC000029468937 563080482 /nfs/dbraw/zinc/08/04/82/563080482.db2.gz JDKZZFGCNPONTR-UHFFFAOYSA-N 0 1 442.544 5.698 1 10 IKCFMN Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1 ZINC000034208085 563085890 /nfs/dbraw/zinc/08/58/90/563085890.db2.gz USXIOINEWWTDIS-UHFFFAOYSA-N 0 1 442.968 5.373 1 10 IKCFMN [O-]c1ccc(Cl)cc1C[NH+]1CCC(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000045189939 563123383 /nfs/dbraw/zinc/12/33/83/563123383.db2.gz GKQZNXSYVFTMHJ-UHFFFAOYSA-N 0 1 435.995 6.454 1 10 IKCFMN