smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCCC4)CS[C@H]12)c1csc(N)n1 ZINC000003914240 552421867 /nfs/dbraw/zinc/42/18/67/552421867.db2.gz YWKJNRNSJKEFMK-PQFQYKRASA-O 0 0 529.624 0.681 50 30 in-man KCEARN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1 ZINC000003922077 552422500 /nfs/dbraw/zinc/42/25/00/552422500.db2.gz DKOQGJHPHLTOJR-WHRDSVKCSA-O 0 0 515.597 0.291 50 30 world KCEARN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1 ZINC000003922078 552422562 /nfs/dbraw/zinc/42/25/62/552422562.db2.gz DASYMCLQENWCJG-XUKDPADISA-N 0 0 511.582 0.840 50 30 in-man KCEARN COCC1=C(C(=O)O[C@H](C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 ZINC000004468725 552461583 /nfs/dbraw/zinc/46/15/83/552461583.db2.gz LTINZAODLRIQIX-SRBHZJDHSA-N 0 0 557.607 0.827 50 30 in-man KCEARN CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]1OC(C)=O ZINC000004565711 552467688 /nfs/dbraw/zinc/46/76/88/552467688.db2.gz GTYAFZSUNIIJHW-XDWAVFMPSA-N 0 0 501.510 0.356 50 30 KCEARN CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]1OC(C)=O ZINC000004565712 552467746 /nfs/dbraw/zinc/46/77/46/552467746.db2.gz GTYAFZSUNIIJHW-ALGQRKQJSA-N 0 0 501.510 0.356 50 30 KCEARN CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]1OC(C)=O ZINC000004565713 552467725 /nfs/dbraw/zinc/46/77/25/552467725.db2.gz GTYAFZSUNIIJHW-FDKIHUSFSA-N 0 0 501.510 0.356 50 30 KCEARN CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]1OC(C)=O ZINC000004565714 552467748 /nfs/dbraw/zinc/46/77/48/552467748.db2.gz GTYAFZSUNIIJHW-WRTQPQOASA-N 0 0 501.510 0.356 50 30 KCEARN COc1ccc(OC[C@@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005295901 552496812 /nfs/dbraw/zinc/49/68/12/552496812.db2.gz QBPLKGMBKLVNIG-ZDUSSCGKSA-N 0 0 505.491 0.640 50 30 KCEARN COc1ccc(OC[C@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005295907 552496795 /nfs/dbraw/zinc/49/67/95/552496795.db2.gz QBPLKGMBKLVNIG-CYBMUJFWSA-N 0 0 505.491 0.640 50 30 KCEARN CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)N[C@H](C=O)Cc1ccccc1 ZINC000005567774 552505051 /nfs/dbraw/zinc/50/50/51/552505051.db2.gz SABSBIPNNYDZRS-QORCZRPOSA-N 0 0 595.701 0.681 50 30 in-vitro KCEARN c1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000008427177 553019551 /nfs/dbraw/zinc/01/95/51/553019551.db2.gz MKEVYRLFJGVSQJ-RWRHWQIFSA-N 0 0 660.744 0.295 50 30 KCEARN CCOC(=O)COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC ZINC000008438487 553034280 /nfs/dbraw/zinc/03/42/80/553034280.db2.gz RDQQXMCBEDKUEA-BUVRLJJBSA-N 0 0 501.544 0.941 50 30 KCEARN Nc1ncnc2c1nc(N=NCc1ccccc1OCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000008637261 553106230 /nfs/dbraw/zinc/10/62/30/553106230.db2.gz KPWUCVZKBLNBIL-VCWVMBLOSA-N 0 0 536.505 0.953 50 30 KCEARN NC(=S)N=NC1c2cc(S(=O)(=O)N3CCOCC3)ccc2-c2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008686523 553115330 /nfs/dbraw/zinc/11/53/30/553115330.db2.gz JCALOUXLTTVDSF-UHFFFAOYSA-N 0 0 551.672 0.706 50 30 KCEARN CCOC(=O)[C@@]1(C#N)[C@@H](c2cccc(I)c2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21 ZINC000008934195 553192686 /nfs/dbraw/zinc/19/26/86/553192686.db2.gz ZEQOOIMBIDRECL-ZFCANOHDSA-N 0 0 506.300 0.925 50 30 KCEARN Cc1ccccc1OC[C@H](O)Cn1c(NN=C2C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C ZINC000009108679 553209691 /nfs/dbraw/zinc/20/96/91/553209691.db2.gz VEKQDRBWEBLGCT-OAHLLOKOSA-N 0 0 503.519 0.950 50 30 KCEARN Cc1ccccc1OC[C@@H](O)Cn1c(NN=C2C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C ZINC000009108680 553209634 /nfs/dbraw/zinc/20/96/34/553209634.db2.gz VEKQDRBWEBLGCT-HNNXBMFYSA-N 0 0 503.519 0.950 50 30 KCEARN Cc1cccc(OC[C@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000009292246 553234820 /nfs/dbraw/zinc/23/48/20/553234820.db2.gz UOFGBWSFULPZCL-OAHLLOKOSA-N 0 0 503.519 0.950 50 30 KCEARN Cc1cccc(OC[C@@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000009292247 553234817 /nfs/dbraw/zinc/23/48/17/553234817.db2.gz UOFGBWSFULPZCL-HNNXBMFYSA-N 0 0 503.519 0.950 50 30 KCEARN Cc1ccc(OC[C@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009292802 553235225 /nfs/dbraw/zinc/23/52/25/553235225.db2.gz BVAPNXAQWRQFRM-OAHLLOKOSA-N 0 0 503.519 0.950 50 30 KCEARN Cc1ccc(OC[C@@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009292803 553235311 /nfs/dbraw/zinc/23/53/11/553235311.db2.gz BVAPNXAQWRQFRM-HNNXBMFYSA-N 0 0 503.519 0.950 50 30 KCEARN C=CCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)NC1=S ZINC000009302835 553236428 /nfs/dbraw/zinc/23/64/28/553236428.db2.gz PXCZSJVVULHTFL-BBLCHGJFSA-N 0 0 522.587 0.973 50 30 KCEARN CC(=O)OCCn1c(N=NCc2cc3c(cc2Br)OCO3)nc2c1c(=O)n(C)c(=O)n2C ZINC000012364564 553359656 /nfs/dbraw/zinc/35/96/56/553359656.db2.gz NMWYZSJBOPVTJX-ODCIPOBUSA-N 0 0 507.301 0.934 50 30 KCEARN COC(=O)Cn1c(=O)c(C(=O)COC(=O)COc2ccc(C#N)cc2)c(N)n(Cc2ccccc2)c1=O ZINC000013117694 553449097 /nfs/dbraw/zinc/44/90/97/553449097.db2.gz JRWOYFDHWHBDRN-UHFFFAOYSA-N 0 0 506.471 0.490 50 30 KCEARN COCC1=C(C(=O)O[C@@H](C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 ZINC000014235259 553506510 /nfs/dbraw/zinc/50/65/10/553506510.db2.gz LTINZAODLRIQIX-OLEGMKQCSA-N 0 0 557.607 0.827 50 30 in-man KCEARN CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000014879972 553520781 /nfs/dbraw/zinc/52/07/81/553520781.db2.gz FPZLLRFZJZRHSY-HJYUBDRYSA-N 0 0 585.658 0.513 50 30 fda KCEARN Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(N)=NC(=O)OCc2ccccc2)C(=O)NCC(N)=O)cc1 ZINC000015777657 553536179 /nfs/dbraw/zinc/53/61/79/553536179.db2.gz KUBJKFDFAUISHI-IBGZPJMESA-N 0 0 518.596 0.265 50 30 KCEARN Cc1ccc(S(=O)(=O)N[C@H](CCCNC(N)=NC(=O)OCc2ccccc2)C(=O)NCC(N)=O)cc1 ZINC000015777659 553536230 /nfs/dbraw/zinc/53/62/30/553536230.db2.gz KUBJKFDFAUISHI-LJQANCHMSA-N 0 0 518.596 0.265 50 30 KCEARN CC(=O)O[C@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000016970424 553585534 /nfs/dbraw/zinc/58/55/34/553585534.db2.gz IWKNNNHECVVJTH-WHZJULEDSA-N 0 0 502.494 0.783 50 30 biogenic KCEARN O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1 ZINC000017545457 553597680 /nfs/dbraw/zinc/59/76/80/553597680.db2.gz SXTGVXKFOVZYIK-UHFFFAOYSA-N 0 0 586.687 0.463 50 30 biogenic,in-vitro KCEARN O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1 ZINC000017545546 553597687 /nfs/dbraw/zinc/59/76/87/553597687.db2.gz NHKCCADZVLTPPO-UHFFFAOYSA-N 0 0 600.714 0.854 50 30 world KCEARN C=CCN1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2C[N@@H+](C)CCN32)C1=O ZINC000020548380 553671379 /nfs/dbraw/zinc/67/13/79/553671379.db2.gz BLTBZSCFLBGEJZ-WPNIOXTASA-N 0 0 520.546 0.888 50 30 KCEARN CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1 ZINC000021985852 553722664 /nfs/dbraw/zinc/72/26/64/553722664.db2.gz DKOQGJHPHLTOJR-PUIFZAHNSA-O 0 0 515.597 0.291 50 30 in-vitro KCEARN COc1ccc(OC[C@@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000025540219 553809833 /nfs/dbraw/zinc/80/98/33/553809833.db2.gz OILHVGTYQMXETD-AWEZNQCLSA-N 0 0 519.518 0.651 50 30 KCEARN COc1ccc(OC[C@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000025540225 553809782 /nfs/dbraw/zinc/80/97/82/553809782.db2.gz OILHVGTYQMXETD-CQSZACIVSA-N 0 0 519.518 0.651 50 30 KCEARN COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccc(O)cc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000025540320 553809823 /nfs/dbraw/zinc/80/98/23/553809823.db2.gz GBAHCFURHXVWTC-HDDDNDSPSA-N 0 0 510.507 0.739 50 30 KCEARN COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccc(O)cc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000025540326 553809866 /nfs/dbraw/zinc/80/98/66/553809866.db2.gz GBAHCFURHXVWTC-FVWOBLMASA-N 0 0 510.507 0.739 50 30 KCEARN CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]1OC(C)=O ZINC000025691785 553812494 /nfs/dbraw/zinc/81/24/94/553812494.db2.gz GTYAFZSUNIIJHW-SRHPJPHMSA-N 0 0 501.510 0.356 50 30 KCEARN CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]1OC(C)=O ZINC000025691788 553812486 /nfs/dbraw/zinc/81/24/86/553812486.db2.gz GTYAFZSUNIIJHW-PFAUGDHASA-N 0 0 501.510 0.356 50 30 KCEARN CC(=O)O[C@@H]1[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000025691856 553812513 /nfs/dbraw/zinc/81/25/13/553812513.db2.gz IWKNNNHECVVJTH-YMQHIKHWSA-N 0 0 502.494 0.783 50 30 KCEARN CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1 ZINC000025991369 553814329 /nfs/dbraw/zinc/81/43/29/553814329.db2.gz DKOQGJHPHLTOJR-WLMGUDDMSA-O 0 0 515.597 0.291 50 30 KCEARN C[C@H]1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)[C@@H](C(=O)[O-])C1 ZINC000026284090 553818258 /nfs/dbraw/zinc/81/82/58/553818258.db2.gz KXNPVXPOPUZYGB-CWLKWCNXSA-N 0 0 508.645 0.703 50 30 KCEARN C[C@H]1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)[C@H](C(=O)[O-])C1 ZINC000027523267 553829901 /nfs/dbraw/zinc/82/99/01/553829901.db2.gz KXNPVXPOPUZYGB-ONIAQPFYSA-N 0 0 508.645 0.703 50 30 KCEARN COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000030726694 291661355 /nfs/dbraw/zinc/66/13/55/291661355.db2.gz ZZZYHIMVKOHVIH-VILODJCFSA-N 0 0 520.531 0.517 50 30 biogenic,in-vitro KCEARN CC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000039945539 554281576 /nfs/dbraw/zinc/28/15/76/554281576.db2.gz GTYAFZSUNIIJHW-NXNFSMPISA-N 0 0 501.510 0.356 50 30 KCEARN CC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000039945540 554281563 /nfs/dbraw/zinc/28/15/63/554281563.db2.gz GTYAFZSUNIIJHW-UQVNRYHBSA-N 0 0 501.510 0.356 50 30 KCEARN CCOC(=O)C(C(=O)OCC)(c1nc(Nc2ccccc2)nc(C(C(=O)OCC)(C(=O)OCC)[N+](=O)[O-])n1)[N+](=O)[O-] ZINC000068572849 554539785 /nfs/dbraw/zinc/53/97/85/554539785.db2.gz WJHQWHOOYGRNFX-UHFFFAOYSA-N 0 0 578.491 0.812 50 30 KCEARN CC(=O)OC[C@H]1O[C@@H](OC2=C(C)C(=O)c3c(O)ccc(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070665243 553595992 /nfs/dbraw/zinc/59/59/92/553595992.db2.gz MCRNXFBUNYEMLM-KQBTZKKRSA-N 0 0 550.469 0.851 50 30 biogenic KCEARN CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3c(O)ccc(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070665397 553596326 /nfs/dbraw/zinc/59/63/26/553596326.db2.gz LNJGMJDWWMTXIH-ASDZUOGYSA-N 0 0 536.442 0.460 50 30 biogenic KCEARN COC1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2ccccc2C1=O ZINC000085867715 553688113 /nfs/dbraw/zinc/68/81/13/553688113.db2.gz AKPBFKMZYCIIQT-OLLDHBKNSA-N 0 0 822.722 0.560 50 30 biogenic KCEARN CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC3=CC(=O)c4cccc(O)c4C3=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000085867895 553688095 /nfs/dbraw/zinc/68/80/95/553688095.db2.gz WIKRSTCSWJTWKN-UADUKJLGSA-N 0 0 808.695 0.291 50 30 biogenic KCEARN CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC3=CC(=O)c4ccccc4C3=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000085867919 553688099 /nfs/dbraw/zinc/68/80/99/553688099.db2.gz DEYFVOXDNWADAV-WSBRPGETSA-N 0 0 792.696 0.586 50 30 biogenic KCEARN CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC3=C(C)C(=O)c4ccccc4C3=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000085867946 553688123 /nfs/dbraw/zinc/68/81/23/553688123.db2.gz DZWQPAFWILBODA-XYKCXXCOSA-N 0 0 806.723 0.976 50 30 biogenic KCEARN CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000085888732 553690354 /nfs/dbraw/zinc/69/03/54/553690354.db2.gz DEYFVOXDNWADAV-FVUSEMRQSA-N 0 0 792.696 0.586 50 30 biogenic KCEARN COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@]2(C)CO2)cc1 ZINC000095587486 553705416 /nfs/dbraw/zinc/70/54/16/553705416.db2.gz WQAVPPWWLLVGFK-FRDWYVIJSA-N 0 0 580.682 0.645 50 30 KCEARN CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095660850 553706561 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