smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN([C@H]3CCN(CC(=O)[O-])C3=O)CC2)cc1F ZINC000852726318 671519422 /nfs/dbraw/zinc/51/94/22/671519422.db2.gz JKDRPHSFWCHIBK-AWEZNQCLSA-N -1 0 351.378 0.642 10 10 FCCERM COc1ccc(N2CC[C@@H](NC(=O)Cn3[n-]cc4c(=O)ncnc3-4)C2)cc1 ZINC000855232235 1209663015 /nfs/dbraw/zinc/66/30/15/1209663015.db2.gz RNKWZCPGGAYOTN-GFCCVEGCSA-N -1 0 368.397 0.475 10 10 FCCERM COc1ccc(N2CCN(C(=O)Cn3c(=O)[n-][nH]c3=O)CC2)c(OC)c1 ZINC001643035378 1283056122 /nfs/dbraw/zinc/05/61/22/1283056122.db2.gz GYCCPEAFMFBUMU-UHFFFAOYSA-N -1 0 363.374 0.055 10 10 FCCERM CN(C)C(=O)c1cc(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)cn1C ZINC000774620078 668162702 /nfs/dbraw/zinc/16/27/02/668162702.db2.gz HOZICMSSVAQDCA-UHFFFAOYSA-N -1 0 367.383 0.932 10 10 FCCERM CNS(=O)(=O)c1cc(NS(=O)(=O)N2CCC[C@@H](C)C2)ccc1[O-] ZINC000790406158 668876308 /nfs/dbraw/zinc/87/63/08/668876308.db2.gz CVCRNOJSXCNTHN-SNVBAGLBSA-N -1 0 363.461 0.689 10 10 FCCERM COc1ccc(N(CC(=O)[O-])CC(=O)NCCC2CS(=O)(=O)C2)cc1 ZINC000853004165 671534834 /nfs/dbraw/zinc/53/48/34/671534834.db2.gz AGAREJZZTMDHHU-UHFFFAOYSA-N -1 0 370.427 0.137 10 10 FCCERM COc1ccc(N2CCN(CCNC(=O)[C@H](OC)C(=O)[O-])CC2)cc1 ZINC000901718692 675809237 /nfs/dbraw/zinc/80/92/37/675809237.db2.gz XKKXRMMQVWAVFV-HNNXBMFYSA-N -1 0 351.403 0.033 10 10 FCCERM NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)CCCc3nnn[n-]3)cc2)C1 ZINC001626338832 1290390893 /nfs/dbraw/zinc/39/08/93/1290390893.db2.gz JHVQPPVBAQZEGL-CQSZACIVSA-N -1 0 371.445 0.541 10 10 FCCERM CCOC(=O)[C@H]1CCCN1S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000391768109 836057689 /nfs/dbraw/zinc/05/76/89/836057689.db2.gz BLLWJQOCSSGXCB-LLVKDONJSA-N -1 0 358.372 0.775 10 10 FCCERM CO[N-]C(=O)CNC(=O)NCc1ccc(N2CCC(CO)CC2)cc1 ZINC001251350089 857718690 /nfs/dbraw/zinc/71/86/90/857718690.db2.gz MVBUIOYBTKTJQZ-UHFFFAOYSA-N -1 0 350.419 0.372 10 10 FCCERM COCCCS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1 ZINC000776509041 668267469 /nfs/dbraw/zinc/26/74/69/668267469.db2.gz ZTICPXMHGJNLGF-UHFFFAOYSA-N -1 0 366.417 0.535 10 10 FCCERM O=C(NCc1ccc(N2CCOCC2)c(F)c1)c1c[n-]n2c1nccc2=O ZINC000774381105 1206433939 /nfs/dbraw/zinc/43/39/39/1206433939.db2.gz RTVMAHDBJLITAW-UHFFFAOYSA-N -1 0 371.372 0.928 10 10 FCCERM COc1ccc(N2CCN(CCNC(=O)[C@@H](OC)C(=O)[O-])CC2)cc1 ZINC000901718693 675809113 /nfs/dbraw/zinc/80/91/13/675809113.db2.gz XKKXRMMQVWAVFV-OAHLLOKOSA-N -1 0 351.403 0.033 10 10 FCCERM CCOC(=O)CN(Cc1ccccc1O)C(=O)c1cnc([O-])n(C)c1=O ZINC000819696663 1203167414 /nfs/dbraw/zinc/16/74/14/1203167414.db2.gz ZEICTUQCAMCWBE-UHFFFAOYSA-N -1 0 361.354 0.397 10 10 FCCERM COc1ccc(N2CCN(C(=O)C=CC(=O)N(C)c3nnn[n-]3)CC2)cc1 ZINC001634121782 1282301164 /nfs/dbraw/zinc/30/11/64/1282301164.db2.gz ZDJAAHVRUHQPOJ-FPLPWBNLSA-N -1 0 371.401 0.076 10 10 FCCERM NC(=O)COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000039983411 205048953 /nfs/dbraw/zinc/04/89/53/205048953.db2.gz LNUUVOYTGLGONO-YHYXMXQVSA-N -1 0 352.393 0.837 10 10 FCCERM COC(=O)C1CCN(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)CC1 ZINC000274944023 488746668 /nfs/dbraw/zinc/74/66/68/488746668.db2.gz RJZIKHMMJRCLTG-UHFFFAOYSA-N -1 0 358.372 0.632 10 10 FCCERM CS(=O)(=O)Nc1ccc(NS(=O)(=O)CCCF)cc1C(=O)[O-] ZINC000275163802 488767914 /nfs/dbraw/zinc/76/79/14/488767914.db2.gz BAEGPZUYGKXPOK-UHFFFAOYSA-N -1 0 354.381 0.858 10 10 FCCERM CNS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cnc3n2CCC3)cc1 ZINC000797432639 669183171 /nfs/dbraw/zinc/18/31/71/669183171.db2.gz LUYSFXICWIAACX-UHFFFAOYSA-N -1 0 371.444 0.506 10 10 FCCERM NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)CCCc3nnn[n-]3)cc2)C1 ZINC001626338831 1290391691 /nfs/dbraw/zinc/39/16/91/1290391691.db2.gz JHVQPPVBAQZEGL-AWEZNQCLSA-N -1 0 371.445 0.541 10 10 FCCERM CS(=O)(=O)N1CCN(c2ccc(/C=C\C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000392106040 836058584 /nfs/dbraw/zinc/05/85/84/836058584.db2.gz LFVLJLRAYPQACH-HYXAFXHYSA-N -1 0 355.372 0.774 10 10 FCCERM NC(=O)CN1CCN(Cc2cc(Br)cc(F)c2[O-])CC1=O ZINC000894987352 664995494 /nfs/dbraw/zinc/99/54/94/664995494.db2.gz YNFKTRGMRZLQOJ-UHFFFAOYSA-N -1 0 360.183 0.423 10 10 FCCERM COc1ccc(N2CCN(C(=O)C=CC(=O)N(C)c3nnn[n-]3)CC2)cc1 ZINC001634121781 1282301292 /nfs/dbraw/zinc/30/12/92/1282301292.db2.gz ZDJAAHVRUHQPOJ-BQYQJAHWSA-N -1 0 371.401 0.076 10 10 FCCERM CS(=O)(=O)[N-]C(=O)CCNC(=O)c1cc2cc(O)c(O)cc2s1 ZINC001296321864 865957687 /nfs/dbraw/zinc/95/76/87/865957687.db2.gz HOVYRGXAPDYORV-UHFFFAOYSA-N -1 0 358.397 0.508 10 10 FCCERM CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cc(Cl)c(F)cc1[O-] ZINC000295280863 489191374 /nfs/dbraw/zinc/19/13/74/489191374.db2.gz IKSFRFMIDSHNIA-SNVBAGLBSA-N -1 0 364.826 0.920 10 10 FCCERM NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)N3CC(C(=O)[O-])C3)cc2)C1 ZINC000857096873 1209740414 /nfs/dbraw/zinc/74/04/14/1209740414.db2.gz JAZZMZWXFBITTF-ZDUSSCGKSA-N -1 0 360.414 0.614 10 10 FCCERM Cn1cc(/C=C\C(=O)N2CC[C@@H](C(=O)[O-])c3ccccc32)c(=O)n(C)c1=O ZINC000841773223 1222828932 /nfs/dbraw/zinc/82/89/32/1222828932.db2.gz GHGAROOPMWYGIO-WBTMPAOCSA-N -1 0 369.377 0.702 10 10 FCCERM COc1ccc(N2CC[C@H](NC(=O)CCCn3c(=O)[n-][nH]c3=O)C2)cc1 ZINC001645242649 1291012081 /nfs/dbraw/zinc/01/20/81/1291012081.db2.gz PAHLOKBRNWHZAS-LBPRGKRZSA-N -1 0 361.402 0.873 10 10 FCCERM COc1ccc(N2CCN(C(=O)c3cnc([O-])n(C)c3=O)CC2)cc1F ZINC000267854929 534011409 /nfs/dbraw/zinc/01/14/09/534011409.db2.gz BPAMWWPQLJMRGE-UHFFFAOYSA-N -1 0 362.361 0.596 10 10 FCCERM CCn1cnc(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)NC)cc2)c1 ZINC000797431317 669183141 /nfs/dbraw/zinc/18/31/41/669183141.db2.gz LQZOBNMGKOBXPU-UHFFFAOYSA-N -1 0 359.433 0.580 10 10 FCCERM COc1ccc(N2CC[C@@H](CNC(=O)c3cnc([O-])n(C)c3=O)C2)cc1 ZINC000819584938 1203163501 /nfs/dbraw/zinc/16/35/01/1203163501.db2.gz UZGZMKPBRHFNGR-LBPRGKRZSA-N -1 0 358.398 0.751 10 10 FCCERM COC(=O)C1CCN(S(=O)(=O)Nc2ccc(O)cc2C(=O)[O-])CC1 ZINC000274894456 488741616 /nfs/dbraw/zinc/74/16/16/488741616.db2.gz GSGOQKKAVKVBAQ-UHFFFAOYSA-N -1 0 358.372 0.632 10 10 FCCERM CNS(=O)(=O)c1cc(NS(=O)(=O)C[C@H](OC)C2CC2)ccc1[O-] ZINC000842589078 670700771 /nfs/dbraw/zinc/70/07/71/670700771.db2.gz QTNKCGUIFDNWHZ-LBPRGKRZSA-N -1 0 364.445 0.467 10 10 FCCERM CO[C@@H](C)c1noc(CN(C)Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)n1 ZINC000846259143 1204605095 /nfs/dbraw/zinc/60/50/95/1204605095.db2.gz ZMYAHVNJLGUVIG-QMMMGPOBSA-N -1 0 362.346 0.856 10 10 FCCERM COc1ccc(N2CCC(NC(=O)c3cnc([O-])n(C)c3=O)CC2)cc1 ZINC000751463016 1220036713 /nfs/dbraw/zinc/03/67/13/1220036713.db2.gz DULPKLYHENUQFU-UHFFFAOYSA-N -1 0 358.398 0.893 10 10 FCCERM C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)c1cccc(-n2[n-]nnc2=N)c1 ZINC001556157578 1268821817 /nfs/dbraw/zinc/82/18/17/1268821817.db2.gz FMYQJOVOQNYYIG-JTQLQIEISA-N -1 0 354.370 0.847 10 10 FCCERM COc1cccc(CNC(=O)c2cc(S(N)(=O)=O)ccc2[O-])c1O ZINC001636061169 1282457269 /nfs/dbraw/zinc/45/72/69/1282457269.db2.gz HVHIFGRRYDQNGM-UHFFFAOYSA-N -1 0 352.368 0.684 10 10 FCCERM CCOC(=O)[C@@H]1CCCN1S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000391768112 836057760 /nfs/dbraw/zinc/05/77/60/836057760.db2.gz BLLWJQOCSSGXCB-NSHDSACASA-N -1 0 358.372 0.775 10 10 FCCERM O=C([O-])c1cc(NS(=O)(=O)C[C@H]2CCCS(=O)(=O)C2)ccc1O ZINC000844782943 670942308 /nfs/dbraw/zinc/94/23/08/670942308.db2.gz NEBOHFZNMCCGHO-VIFPVBQESA-N -1 0 363.413 0.657 10 10 FCCERM COc1ccc(N2CCN(CCNC(=O)c3c[n-]ncc3=O)CC2)cc1 ZINC001625951424 1190760491 /nfs/dbraw/zinc/76/04/91/1190760491.db2.gz AQYKCWDJWRXCPL-UHFFFAOYSA-N -1 0 357.414 0.743 10 10 FCCERM COc1ccc(N(CC(=O)[O-])CC(=O)NCCCc2ncn(C)n2)cc1 ZINC000853010495 1209582398 /nfs/dbraw/zinc/58/23/98/1209582398.db2.gz DDHZRRHEMRNHFL-UHFFFAOYSA-N -1 0 361.402 0.464 10 10 FCCERM CS(=O)(=O)N1CCN(c2ccc(/C=C/C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000392106037 836058414 /nfs/dbraw/zinc/05/84/14/836058414.db2.gz LFVLJLRAYPQACH-HWKANZROSA-N -1 0 355.372 0.774 10 10 FCCERM O=C([O-])CN1C(=O)/C(=C2/SC(N3CCOCC3)=NC2=O)c2ccccc21 ZINC000033343330 208088600 /nfs/dbraw/zinc/08/86/00/208088600.db2.gz DPGNAFSBVBXWPH-BUHFOSPRSA-N -1 0 373.390 0.791 10 10 FCCERM CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CC[C@H](C3OCCO3)C2)c1 ZINC001634995779 1282371692 /nfs/dbraw/zinc/37/16/92/1282371692.db2.gz VHRQKRGQRGTTPG-JTQLQIEISA-N -1 0 356.400 0.599 10 10 FCCERM CNS(=O)(=O)c1cc(NS(=O)(=O)N2CCC[C@H](C)C2)ccc1[O-] ZINC000790406156 668876329 /nfs/dbraw/zinc/87/63/29/668876329.db2.gz CVCRNOJSXCNTHN-JTQLQIEISA-N -1 0 363.461 0.689 10 10 FCCERM NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)N3CC(C(=O)[O-])C3)cc2)C1 ZINC000857096872 1209740656 /nfs/dbraw/zinc/74/06/56/1209740656.db2.gz JAZZMZWXFBITTF-CYBMUJFWSA-N -1 0 360.414 0.614 10 10 FCCERM COc1ccc(N(CC(=O)[O-])CC(=O)NCC[C@H]2CC(=O)N(C)C2)cc1 ZINC000905127509 1245479098 /nfs/dbraw/zinc/47/90/98/1245479098.db2.gz AWDHBXMVNUDKNP-ZDUSSCGKSA-N -1 0 363.414 0.571 10 10 FCCERM O=C(C[N-]S(=O)(=O)c1c(F)cccc1F)NCc1cc(O)ccc1O ZINC001593869359 1286221405 /nfs/dbraw/zinc/22/14/05/1286221405.db2.gz UCOWDIANDJQNKV-UHFFFAOYSA-N -1 0 372.349 0.971 10 10 FCCERM O=C(Cn1cnnn1)N1CCN(Cc2cc(Cl)c(F)cc2[O-])CC1 ZINC000294069377 489188041 /nfs/dbraw/zinc/18/80/41/489188041.db2.gz YHRLFNHKHGXEAA-UHFFFAOYSA-N -1 0 354.773 0.516 10 10 FCCERM CNC(=O)c1cc(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)cn1C ZINC000324079723 666631277 /nfs/dbraw/zinc/63/12/77/666631277.db2.gz ZLDBJFPFDRJGGR-UHFFFAOYSA-N -1 0 353.356 0.589 10 10 FCCERM O=C(C[N-]S(=O)(=O)c1c(F)cccc1F)NCc1c(O)cccc1O ZINC001472063423 1261430577 /nfs/dbraw/zinc/43/05/77/1261430577.db2.gz JVPZQZSARVDCDW-UHFFFAOYSA-N -1 0 372.349 0.971 10 10 FCCERM O=C(Cn1c(=O)[n-][nH]c1=O)NCc1cc(F)c(N2CCOCC2)c(F)c1 ZINC001626058979 1290373686 /nfs/dbraw/zinc/37/36/86/1290373686.db2.gz OVHKRGGLSWAALO-UHFFFAOYSA-N -1 0 369.328 0.121 10 10 FCCERM COC(=O)CN(Cc1cc(Cl)ccc1O)C(=O)CCc1nnn[n-]1 ZINC001295590652 865908769 /nfs/dbraw/zinc/90/87/69/865908769.db2.gz MZXRWVASALAILC-UHFFFAOYSA-N -1 0 353.766 0.693 10 10 FCCERM CCCN(C)S(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1 ZINC000268771401 527862242 /nfs/dbraw/zinc/86/22/42/527862242.db2.gz LSEAXSXDKFJZDQ-UHFFFAOYSA-N -1 0 365.433 0.755 10 10 FCCERM COc1ccc(N2CCN(CCNC(=O)N3CC(C(=O)[O-])C3)CC2)cc1 ZINC000857097519 1209740562 /nfs/dbraw/zinc/74/05/62/1209740562.db2.gz UCSPZHUJXOAWHM-UHFFFAOYSA-N -1 0 362.430 0.543 10 10 FCCERM NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)c3c[n-]ncc3=O)cc2)C1 ZINC001543378842 1267546627 /nfs/dbraw/zinc/54/66/27/1267546627.db2.gz WLTGRGPDKGZEAT-CYBMUJFWSA-N -1 0 355.398 0.814 10 10 FCCERM CCN(CC)S(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1 ZINC000264865446 528218541 /nfs/dbraw/zinc/21/85/41/528218541.db2.gz PMDITHQJDSAKAH-UHFFFAOYSA-N -1 0 365.433 0.755 10 10 FCCERM CC(=O)N1CCN(c2ccc(CNC(=O)CSCC(=O)[O-])cc2)CC1 ZINC000842690825 670713466 /nfs/dbraw/zinc/71/34/66/670713466.db2.gz CAJJKZJAKVCLGU-UHFFFAOYSA-N -1 0 365.455 0.789 10 10 FCCERM COc1ccc(N2CCN([C@@H]3CCN(CC(=O)[O-])C3=O)CC2)cc1F ZINC000852726319 671519340 /nfs/dbraw/zinc/51/93/40/671519340.db2.gz JKDRPHSFWCHIBK-CQSZACIVSA-N -1 0 351.378 0.642 10 10 FCCERM CS(=O)(=O)Nc1ccc(O)c(C(=O)Nc2cncnc2-n2cccn2)c1 ZINC001300057556 1262982284 /nfs/dbraw/zinc/98/22/84/1262982284.db2.gz OANONMLSNYBTIK-UHFFFAOYSA-N -1 0 374.382 0.992 10 10 FCCERM O=C(CCCc1nnn[n-]1)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC001628757078 1290553480 /nfs/dbraw/zinc/55/34/80/1290553480.db2.gz LTOVWGRDKXCUCB-UHFFFAOYSA-N -1 0 362.409 0.939 10 10 FCCERM CCOC(=O)[C@H]1CCCN1S(=O)(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000274928114 488744366 /nfs/dbraw/zinc/74/43/66/488744366.db2.gz OHJXICNORIGGRE-GFCCVEGCSA-N -1 0 358.372 0.775 10 10 FCCERM O=C([O-])c1cc(O)ccc1NS(=O)(=O)C[C@@H]1CCCS(=O)(=O)C1 ZINC000844782500 670942297 /nfs/dbraw/zinc/94/22/97/670942297.db2.gz ADMGSHSFYVKWSR-SECBINFHSA-N -1 0 363.413 0.657 10 10 FCCERM COC(=O)[C@@H]1C[C@H](N2C(=O)CNC2=O)CN1Cc1cccc(Cl)c1[O-] ZINC000857057007 671714898 /nfs/dbraw/zinc/71/48/98/671714898.db2.gz LCNSITWLZXLNNU-JQWIXIFHSA-N -1 0 367.789 0.713 10 10 FCCERM COc1ccc(N2CC[C@H](NC(=O)Cn3[n-]cc4c(=O)ncnc3-4)C2)cc1 ZINC000855232236 1209662904 /nfs/dbraw/zinc/66/29/04/1209662904.db2.gz RNKWZCPGGAYOTN-LBPRGKRZSA-N -1 0 368.397 0.475 10 10 FCCERM CC[C@@H]1C(=O)NCCCN1C(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC001652444786 1291278180 /nfs/dbraw/zinc/27/81/80/1291278180.db2.gz MGFFYLFGWJROST-GFCCVEGCSA-N -1 0 355.416 0.504 10 10 FCCERM O=C([O-])[C@@H]1CS(=O)(=O)CCN1Cc1ccc(N2CCOCC2)cc1 ZINC000923249982 667818480 /nfs/dbraw/zinc/81/84/80/667818480.db2.gz PHOZULQRNLOLAS-HNNXBMFYSA-N -1 0 354.428 0.207 10 10 FCCERM CNS(=O)(=O)c1cc(NS(=O)(=O)CC(C)(C)OC)ccc1[O-] ZINC000840913598 670525440 /nfs/dbraw/zinc/52/54/40/670525440.db2.gz HVGYCLJZMKVVNJ-UHFFFAOYSA-N -1 0 352.434 0.467 10 10 FCCERM COc1ccc(N(CC(=O)[O-])CC(=O)NC[C@@H](OC)[C@@H]2CCOC2)cc1 ZINC000853010550 1209582249 /nfs/dbraw/zinc/58/22/49/1209582249.db2.gz FOQDIDIFZSSODV-CZUORRHYSA-N -1 0 366.414 0.754 10 10 FCCERM O=C(C[N-]S(=O)(=O)c1c(F)cccc1F)NCc1ccc(O)cc1O ZINC001638351688 1282689129 /nfs/dbraw/zinc/68/91/29/1282689129.db2.gz BSTBBJMGFHYJDR-UHFFFAOYSA-N -1 0 372.349 0.971 10 10 FCCERM CN(C)S(=O)(=O)c1ccc([O-])c(C(=O)NCc2cccc(O)c2O)c1 ZINC001651176067 1291202031 /nfs/dbraw/zinc/20/20/31/1291202031.db2.gz ZFHPARNCFKXTFE-UHFFFAOYSA-N -1 0 366.395 0.984 10 10 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