smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c(Br)cc(Cl)cc1CN1CCO[C@@H](C(F)(F)F)C1 ZINC000708215055 937163753 /nfs/dbraw/zinc/16/37/53/937163753.db2.gz FVNDCTCJLMKXPH-SNVBAGLBSA-N -1 0 374.584 3.571 20 10 FHCDRM CC(C)(C)c1ncc(/C=C\C(=O)N2C[C@H](C(=O)[O-])c3ccccc32)s1 ZINC000588617082 938992102 /nfs/dbraw/zinc/99/21/02/938992102.db2.gz JUXVSCNPWCWXLA-CKXPSTMWSA-N -1 0 356.447 3.669 20 10 FHCDRM COc1ccsc1S(=O)(=O)[N-]c1nc(-c2cc(C)oc2C)cs1 ZINC000177762367 940413740 /nfs/dbraw/zinc/41/37/40/940413740.db2.gz ZVAUMTVVUQLEAY-UHFFFAOYSA-N -1 0 370.477 3.891 20 10 FHCDRM Cc1cc(Nc2cc3c(cc2O)C(=O)c2ccccc2C3=O)ccc1C(=O)[O-] ZINC001211658663 945007593 /nfs/dbraw/zinc/00/75/93/945007593.db2.gz WMGHMPVYQPZPMI-UHFFFAOYSA-N -1 0 373.364 3.918 20 10 FHCDRM [O-]c1c(Br)cc(Cl)cc1CN1CCC(F)(F)[C@H](F)C1 ZINC001141367502 947706142 /nfs/dbraw/zinc/70/61/42/947706142.db2.gz CJYJQAJIIIOVSJ-SNVBAGLBSA-N -1 0 358.585 3.987 20 10 FHCDRM O=C([O-])Cc1cccc(NCc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000819579557 597138374 /nfs/dbraw/zinc/13/83/74/597138374.db2.gz CCNRQYFGNHVPEH-UHFFFAOYSA-N -1 0 369.421 3.824 20 10 FHCDRM CCN(CC)c1ccc(CNC(=O)Nc2ccc(CC(=O)[O-])cc2)cc1F ZINC000737088332 599980915 /nfs/dbraw/zinc/98/09/15/599980915.db2.gz KMQXABGRXRSJIX-UHFFFAOYSA-N -1 0 373.428 3.621 20 10 FHCDRM Cc1cc(CC(=O)N2CCC[C@H](C(=O)[O-])C2)c(C)n1-c1ccc(Cl)cc1 ZINC000738378528 600015508 /nfs/dbraw/zinc/01/55/08/600015508.db2.gz IEFKJPRDIOXCOA-HNNXBMFYSA-N -1 0 374.868 3.613 20 10 FHCDRM CCN(CC)c1ccc(CNC(=O)CCc2ccc(C(=O)[O-])cc2)cc1F ZINC000737088998 600071508 /nfs/dbraw/zinc/07/15/08/600071508.db2.gz QBCPTSFNARXOHA-UHFFFAOYSA-N -1 0 372.440 3.619 20 10 FHCDRM Cc1cc(N(C)C)ccc1CNC(=O)Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000738231808 600181268 /nfs/dbraw/zinc/18/12/68/600181268.db2.gz USRLMWRQSVDTFX-UHFFFAOYSA-N -1 0 361.829 3.734 20 10 FHCDRM Cc1cc(C(=O)N[C@@](C)(C(=O)[O-])C2CC2)c(C)n1-c1ccc(Cl)cc1 ZINC000738332085 600201615 /nfs/dbraw/zinc/20/16/15/600201615.db2.gz NIZXYBRXRLYNNT-LJQANCHMSA-N -1 0 360.841 3.731 20 10 FHCDRM CN(C)c1ccc(CN(C(=O)Nc2ccc(C(=O)[O-])cc2F)C2CC2)cc1 ZINC000737379192 600397509 /nfs/dbraw/zinc/39/75/09/600397509.db2.gz UYMKHJFHWYVUGG-UHFFFAOYSA-N -1 0 371.412 3.786 20 10 FHCDRM CCS[C@@H]1CCCCN(c2ccc(/C=C\C(=O)[O-])cc2[N+](=O)[O-])C1 ZINC000737230820 600433667 /nfs/dbraw/zinc/43/36/67/600433667.db2.gz DJVNOIWLFRGBOH-IUCKJTJTSA-N -1 0 350.440 3.805 20 10 FHCDRM CCN(CC)c1ccc(CN(C)C(=O)c2ccccc2NC(=O)[O-])cc1 ZINC000737087637 600567237 /nfs/dbraw/zinc/56/72/37/600567237.db2.gz ATJBTIYRHBXXSB-UHFFFAOYSA-N -1 0 355.438 3.895 20 10 FHCDRM O=C([O-])/C=C\c1ccc(N(C[C@@H]2CCCO2)C2CCCC2)c([N+](=O)[O-])c1 ZINC000739627693 600671000 /nfs/dbraw/zinc/67/10/00/600671000.db2.gz YYZLNPBDBAOVBM-YHWKNFMLSA-N -1 0 360.410 3.621 20 10 FHCDRM O=C([O-])/C=C\c1ccc(N2CC[C@H](Cc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000833196902 600816595 /nfs/dbraw/zinc/81/65/95/600816595.db2.gz YVNIDTMARXVIKD-NBEHIINDSA-N -1 0 352.390 3.762 20 10 FHCDRM Cc1cc(CCNC(=O)[C@H]2CCC[C@H](C(=O)[O-])C2)c(C)n1-c1ccccc1 ZINC000832882038 600875414 /nfs/dbraw/zinc/87/54/14/600875414.db2.gz XAOUAOBAJQEKDF-OALUTQOASA-N -1 0 368.477 3.644 20 10 FHCDRM Cc1ccc(NC(=O)NCc2ccc(N3CCCC3)cc2)cc1C(=O)[O-] ZINC000832946832 601140748 /nfs/dbraw/zinc/14/07/48/601140748.db2.gz JKHOROMMFLJTKO-UHFFFAOYSA-N -1 0 353.422 3.615 20 10 FHCDRM O=C([O-])Nc1cccc(C(=O)Nc2c(-c3ccccn3)nc3ccccn32)c1 ZINC000833291582 601271648 /nfs/dbraw/zinc/27/16/48/601271648.db2.gz MHYVXGKYBRJINK-UHFFFAOYSA-N -1 0 373.372 3.739 20 10 FHCDRM CC(=O)[C@@H](C)SCC(=O)c1cc(C)n(-c2ccc(C(=O)[O-])cc2)c1C ZINC000825809439 601476995 /nfs/dbraw/zinc/47/69/95/601476995.db2.gz UPKGQQSBUFVXKI-CQSZACIVSA-N -1 0 359.447 3.686 20 10 FHCDRM Cc1cc(C(=O)Nc2ccccc2NC(=O)[O-])c(C)n1-c1ccccn1 ZINC000740059672 602176234 /nfs/dbraw/zinc/17/62/34/602176234.db2.gz IOPDAQJUAZNUGU-UHFFFAOYSA-N -1 0 350.378 3.831 20 10 FHCDRM Cc1cc(C(=O)N2CC[C@@H](NC(=O)[O-])[C@@H](C)C2)c(C)n1-c1ccccc1C ZINC000740177993 603382293 /nfs/dbraw/zinc/38/22/93/603382293.db2.gz DYULDPGZNINSJB-KBXCAEBGSA-N -1 0 369.465 3.521 20 10 FHCDRM CC(C)(C)c1cc(O)c(O)c(CN2CC[C@H](C(=O)[O-])c3ccccc32)c1 ZINC000833450510 605152920 /nfs/dbraw/zinc/15/29/20/605152920.db2.gz RZDGZZJTTYAKAB-INIZCTEOSA-N -1 0 355.434 3.974 20 10 FHCDRM C[C@H](CC(=O)N(CC(=O)[O-])Cc1cc(Cl)ccc1O)c1ccccc1 ZINC000833516079 605282230 /nfs/dbraw/zinc/28/22/30/605282230.db2.gz QXLADQGUUWERCT-CYBMUJFWSA-N -1 0 361.825 3.653 20 10 FHCDRM C[C@@H](c1ccccc1)N(Cc1ccccc1O)C(=O)CCCNC(=O)[O-] ZINC000833550732 605282588 /nfs/dbraw/zinc/28/25/88/605282588.db2.gz YXTLGIZXYXJMLE-HNNXBMFYSA-N -1 0 356.422 3.530 20 10 FHCDRM C[C@@H](Nc1ccc(Cc2nnc3n2CCC3)cc1)c1ccc(F)c(F)c1[O-] ZINC000276964811 934148720 /nfs/dbraw/zinc/14/87/20/934148720.db2.gz XATBYKAALJBLQA-GFCCVEGCSA-N -1 0 370.403 3.972 20 10 FHCDRM CCC(=O)c1cccc(S(=O)(=O)[N-]c2nc(-c3ccccn3)cs2)c1 ZINC000158387783 935769717 /nfs/dbraw/zinc/76/97/17/935769717.db2.gz BUIGREILAZXKOI-UHFFFAOYSA-N -1 0 373.459 3.599 20 10 FHCDRM [O-]c1cc(F)cc(F)c1CN1CCc2ccc(Br)cc2C1 ZINC001140583830 935946660 /nfs/dbraw/zinc/94/66/60/935946660.db2.gz VIEJGKKGGCTYSD-UHFFFAOYSA-N -1 0 354.194 3.991 20 10 FHCDRM CC[C@H]([NH2+]Cc1nnc2n1CCCC2)c1ccc(Cl)c(Cl)c1[O-] ZINC000158103750 938478667 /nfs/dbraw/zinc/47/86/67/938478667.db2.gz ZPVDFBYNYBACIM-LBPRGKRZSA-N -1 0 355.269 3.868 20 10 FHCDRM CC(=O)c1cccc(S(=O)(=O)[N-]c2nc(-c3cccs3)cs2)c1 ZINC000003351396 945192141 /nfs/dbraw/zinc/19/21/41/945192141.db2.gz AWMJEJKHVIBJDA-UHFFFAOYSA-N -1 0 364.473 3.875 20 10 FHCDRM O=C(c1ccc(NCc2cc([N+](=O)[O-])ccc2[O-])cc1)N1CCCCCC1 ZINC000195124377 944810137 /nfs/dbraw/zinc/81/01/37/944810137.db2.gz XMQWUAKLRPGNEV-UHFFFAOYSA-N -1 0 369.421 3.929 20 10 FHCDRM O=C([O-])c1cc([N+](=O)[O-])cnc1/C=C/c1ccc(N2CCCCC2)cc1 ZINC000302774256 946318292 /nfs/dbraw/zinc/31/82/92/946318292.db2.gz JQAWEESYEFLJKY-RMKNXTFCSA-N -1 0 353.378 3.849 20 10 FHCDRM Cc1ccc(C)n1-c1ccc(C)cc1C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000262472226 946915044 /nfs/dbraw/zinc/91/50/44/946915044.db2.gz SIPKQBOPFPNXHO-UHFFFAOYSA-N -1 0 354.450 3.729 20 10 FHCDRM O=C(NCc1ccc(N2CCSCC2)cc1)c1ccc([O-])c(Cl)c1 ZINC000054035323 948233849 /nfs/dbraw/zinc/23/38/49/948233849.db2.gz WKPSVUZNVOKUON-UHFFFAOYSA-N -1 0 362.882 3.529 20 10 FHCDRM CC(C)N(Cc1ccc(N(C)C)cc1)C(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000817909727 597299252 /nfs/dbraw/zinc/29/92/52/597299252.db2.gz FVAKUKVYKPEBIE-UHFFFAOYSA-N -1 0 369.465 3.571 20 10 FHCDRM O=C([O-])c1cnc(/C=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s1 ZINC000726427475 599907955 /nfs/dbraw/zinc/90/79/55/599907955.db2.gz MNUUSTZAXBIDEB-ALCCZGGFSA-N -1 0 359.407 3.910 20 10 FHCDRM O=C([O-])CN(Cc1cc2oc3ccccc3c2cc1O)CC(F)(F)F ZINC000738607731 599993228 /nfs/dbraw/zinc/99/32/28/599993228.db2.gz RKTSOSMZVCGANQ-UHFFFAOYSA-N -1 0 353.296 3.741 20 10 FHCDRM Cc1ccc(C)n1-c1ccc(C)cc1C(=O)N1CCC2(C[C@H]2C(=O)[O-])CC1 ZINC000262378333 600267023 /nfs/dbraw/zinc/26/70/23/600267023.db2.gz CEGQUWODUJXOLC-SFHVURJKSA-N -1 0 366.461 3.729 20 10 FHCDRM O=C([O-])/C=C\c1ccc(NCCCSc2nccs2)c([N+](=O)[O-])c1 ZINC000739623370 600390597 /nfs/dbraw/zinc/39/05/97/600390597.db2.gz DZOWRAUDFJLIJU-HYXAFXHYSA-N -1 0 365.436 3.743 20 10 FHCDRM CCS[C@H]1CCCCN(c2ccc(/C=C/C(=O)[O-])cc2[N+](=O)[O-])C1 ZINC000737230821 600433819 /nfs/dbraw/zinc/43/38/19/600433819.db2.gz DJVNOIWLFRGBOH-KGXGESDWSA-N -1 0 350.440 3.805 20 10 FHCDRM O=C([O-])c1cccc(C(=O)N(Cc2ccco2)Cc2ccccc2O)c1 ZINC000740212620 600579649 /nfs/dbraw/zinc/57/96/49/600579649.db2.gz MMJSYMXZEAGIND-UHFFFAOYSA-N -1 0 351.358 3.526 20 10 FHCDRM O=C([O-])/C=C/c1ccc(NCc2ccc(N3CC=CC3)cc2)c([N+](=O)[O-])c1 ZINC000739626403 600709307 /nfs/dbraw/zinc/70/93/07/600709307.db2.gz SZRKTAWYARKXTQ-UXBLZVDNSA-N -1 0 365.389 3.681 20 10 FHCDRM Cc1cc(O)c(C(C)C)cc1NS(=O)(=O)c1cccc(C(=O)[O-])c1C ZINC000763290734 601493070 /nfs/dbraw/zinc/49/30/70/601493070.db2.gz MGJABKFIEVMPAP-UHFFFAOYSA-N -1 0 363.435 3.631 20 10 FHCDRM CCc1ccccc1N1C(=O)/C(=C/c2c[nH]c(C(=O)[O-])c2)SC1=S ZINC000830276589 601788474 /nfs/dbraw/zinc/78/84/74/601788474.db2.gz JSWUVAFMZANCIT-ZSOIEALJSA-N -1 0 358.444 3.681 20 10 FHCDRM O=C([O-])/C=C\c1ccc(N2CCC[C@H](Nc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000833195619 602137200 /nfs/dbraw/zinc/13/72/00/602137200.db2.gz HEOFCQQVIKSOEA-CCCPALQASA-N -1 0 367.405 3.774 20 10 FHCDRM Cc1ccc(C)n1-c1ccc(C(=O)N(C)c2ncc(C(=O)[O-])s2)cc1 ZINC000832925344 602335689 /nfs/dbraw/zinc/33/56/89/602335689.db2.gz KLXOZNLERPWCPV-UHFFFAOYSA-N -1 0 355.419 3.525 20 10 FHCDRM Cc1cc(C(=O)N2CC[C@H](NC(=O)[O-])[C@H](C)C2)c(C)n1-c1cccc(C)c1 ZINC000740154110 603335180 /nfs/dbraw/zinc/33/51/80/603335180.db2.gz DJSXOAGRYIHBJW-KUHUBIRLSA-N -1 0 369.465 3.521 20 10 FHCDRM CCCN(Cc1ccccc1O)C(=O)C[C@H](C)[C@@H]1CCCN(C(=O)[O-])C1 ZINC000826911856 604581311 /nfs/dbraw/zinc/58/13/11/604581311.db2.gz HGLMPFWBJRPNJG-JKSUJKDBSA-N -1 0 362.470 3.547 20 10 FHCDRM CC(C)(C)c1ncc(CN(CC(=O)[O-])Cc2cc(Cl)ccc2O)s1 ZINC000833450616 604636131 /nfs/dbraw/zinc/63/61/31/604636131.db2.gz GBYDRMPXAZWCNY-UHFFFAOYSA-N -1 0 368.886 3.886 20 10 FHCDRM C[C@H](CNC(=O)c1ccccc1N=Nc1ccc(N(C)C)cc1)C(=O)[O-] ZINC000827498010 604707830 /nfs/dbraw/zinc/70/78/30/604707830.db2.gz ZKGYZLGFRPWXRY-CYBMUJFWSA-N -1 0 354.410 3.619 20 10 FHCDRM C[C@@H](CNC(=O)c1ccccc1N=Nc1ccc(N(C)C)cc1)C(=O)[O-] ZINC000827498011 604707858 /nfs/dbraw/zinc/70/78/58/604707858.db2.gz ZKGYZLGFRPWXRY-ZDUSSCGKSA-N -1 0 354.410 3.619 20 10 FHCDRM CC(=O)c1cc(Cl)cc(C[N@@H+]2CCC[C@@H](C(C)(C)C(=O)[O-])C2)c1[O-] ZINC000833400707 604931906 /nfs/dbraw/zinc/93/19/06/604931906.db2.gz KYPOHTQIAMVYTB-CYBMUJFWSA-N -1 0 353.846 3.571 20 10 FHCDRM O=C([O-])Nc1cccc(C[N@H+](Cc2ccccc2O)C[C@H]2CCCO2)c1 ZINC000834268988 605607683 /nfs/dbraw/zinc/60/76/83/605607683.db2.gz OHKVRZKRJIWLMR-GOSISDBHSA-N -1 0 356.422 3.663 20 10 FHCDRM [O-]c1c(Br)cc(Cl)cc1CN1CCO[C@H](C(F)(F)F)C1 ZINC000708215053 937163941 /nfs/dbraw/zinc/16/39/41/937163941.db2.gz FVNDCTCJLMKXPH-JTQLQIEISA-N -1 0 374.584 3.571 20 10 FHCDRM O=S(=O)([N-]c1nc(-c2cccnc2)cs1)c1cccc2c1CCCC2 ZINC000748091539 929527234 /nfs/dbraw/zinc/52/72/34/929527234.db2.gz AXZQPHOVXAABJN-UHFFFAOYSA-N -1 0 371.487 3.885 20 10 FHCDRM CC(C)(C)[S@](=O)Cc1cccc(NC(=O)c2c(F)ccc(O)c2[O-])c1 ZINC000276650779 932818512 /nfs/dbraw/zinc/81/85/12/932818512.db2.gz WNAXNLBVYOGGPX-RUZDIDTESA-N -1 0 365.426 3.536 20 10 FHCDRM Cc1sc2nc3n(c(=O)c2c1C)CC/C3=C\c1cc([O-])ccc1[N+](=O)[O-] ZINC000176380085 941029814 /nfs/dbraw/zinc/02/98/14/941029814.db2.gz DFDGSDPQLHIKNX-YRNVUSSQSA-N -1 0 369.402 3.633 20 10 FHCDRM O=C(NCc1cc(Cl)cc(Cl)c1[O-])[C@H]1CCCc2cccnc21 ZINC000377087990 941512130 /nfs/dbraw/zinc/51/21/30/941512130.db2.gz FTTDFKWDJIKATC-ZDUSSCGKSA-N -1 0 351.233 3.830 20 10 FHCDRM C[C@H]([NH2+]Cc1cn2ccccc2n1)c1cc(Br)cc(F)c1[O-] ZINC000756361762 942274587 /nfs/dbraw/zinc/27/45/87/942274587.db2.gz HZNAJLKXOKWXQG-JTQLQIEISA-N -1 0 364.218 3.792 20 10 FHCDRM O=C([O-])CCCN1C(=O)/C(=C/c2ccc(F)c(Cl)c2)SC1=S ZINC000203055168 943881313 /nfs/dbraw/zinc/88/13/13/943881313.db2.gz QDGYREGBUIBEKJ-XFFZJAGNSA-N -1 0 359.831 3.545 20 10 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