smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CCn1c(S[C@@H](C)C#N)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000005177074 212065533 /nfs/dbraw/zinc/06/55/33/212065533.db2.gz VHSAYGYUSLETAT-OLZOCXBDSA-N 0 0 375.563 4.633 20 30 GJEDRN N#Cc1cccc(CSc2nc(=O)c3c(-c4ccc(F)cc4)csc3[nH]2)c1 ZINC000007122663 204233952 /nfs/dbraw/zinc/23/39/52/204233952.db2.gz TVKNBUPPZYLWPK-UHFFFAOYSA-N 0 0 393.468 4.955 20 30 GJEDRN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nc2ccccc2n1-c1ccccc1 ZINC000010188826 204332127 /nfs/dbraw/zinc/33/21/27/204332127.db2.gz KJQZXUCNKZXBIF-KSFYIVLOSA-N 0 0 392.528 4.561 20 30 GJEDRN Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1 ZINC000010267196 209857215 /nfs/dbraw/zinc/85/72/15/209857215.db2.gz BFFIKQUEBLMNTB-UHFFFAOYSA-N 0 0 399.825 4.973 20 30 GJEDRN C=CCN(Cc1ccccc1)C(=O)Nc1ccc(C(=O)NC2CCCC2)cc1 ZINC000047757730 212057427 /nfs/dbraw/zinc/05/74/27/212057427.db2.gz SMKUEDUFAFAKEW-UHFFFAOYSA-N 0 0 377.488 4.579 20 30 GJEDRN C=CCn1c2ccccc2nc1SCC(=O)Nc1cc(Cl)ccc1OC ZINC000004492909 206214757 /nfs/dbraw/zinc/21/47/57/206214757.db2.gz FXOONQQLXRUCFW-UHFFFAOYSA-N 0 0 387.892 4.615 20 30 GJEDRN N#CCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1 ZINC000004800643 206215516 /nfs/dbraw/zinc/21/55/16/206215516.db2.gz ADYRDDRWUXLBFE-UHFFFAOYSA-N 0 0 375.284 4.916 20 30 GJEDRN Cc1sc2nc(C)nc(S[C@@H](C)C(=O)Nc3ccccc3C#N)c2c1C ZINC000005429042 206216024 /nfs/dbraw/zinc/21/60/24/206216024.db2.gz OUONHGOHFCOBIV-LBPRGKRZSA-N 0 0 382.514 4.608 20 30 GJEDRN Cc1cnc([C@@H](C)NC(=O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccccc2C)s1 ZINC000328602111 526103621 /nfs/dbraw/zinc/10/36/21/526103621.db2.gz AFUHFTUGAAWJCS-GJYPPUQNSA-N 0 0 396.516 4.741 20 30 GJEDRN N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1CCCC[C@H]1c1cccnc1 ZINC001165046413 721962290 /nfs/dbraw/zinc/96/22/90/721962290.db2.gz LJFHPZJANMDTJG-AWEZNQCLSA-N 0 0 383.229 4.932 20 30 GJEDRN COc1cc(C(F)(F)N(C)C23CC4CC(CC(C4)C2)C3)c(C#N)c(Cl)n1 ZINC001165047916 721986540 /nfs/dbraw/zinc/98/65/40/721986540.db2.gz FSGVNPWKROYIAA-UHFFFAOYSA-N 0 0 381.854 4.565 20 30 GJEDRN COc1ccc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc1 ZINC000014075364 210101152 /nfs/dbraw/zinc/10/11/52/210101152.db2.gz YBBHEHYDAYREOD-UHFFFAOYSA-N 0 0 391.496 4.705 20 30 GJEDRN Cn1c(SCc2ccc(C#N)cc2)nc2scc(-c3cccs3)c2c1=O ZINC000010866594 204339867 /nfs/dbraw/zinc/33/98/67/204339867.db2.gz GZIUBHRRPNLLDO-UHFFFAOYSA-N 0 0 395.534 4.887 20 30 GJEDRN CC(C)CCn1c(S[C@H](C)C#N)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000005177079 206216767 /nfs/dbraw/zinc/21/67/67/206216767.db2.gz VHSAYGYUSLETAT-CHWSQXEVSA-N 0 0 375.563 4.633 20 30 GJEDRN C[C@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000022025030 210403452 /nfs/dbraw/zinc/40/34/52/210403452.db2.gz ARKVIXFPOMAEHK-AWEZNQCLSA-N 0 0 379.529 4.816 20 30 GJEDRN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(CC)cc2)nnc1-c1ccccc1 ZINC000004285398 220700857 /nfs/dbraw/zinc/70/08/57/220700857.db2.gz PWMFSQRNTZKWKG-MRXNPFEDSA-N 0 0 392.528 4.813 20 30 GJEDRN N#Cc1cccc(-c2cc(C(F)(F)N3C[C@H]4CC(F)(F)[C@@H]4C3)cnc2Cl)c1 ZINC001164410419 718872355 /nfs/dbraw/zinc/87/23/55/718872355.db2.gz BDZIBPXFRGNZRV-CZUORRHYSA-N 0 0 395.787 4.910 20 30 GJEDRN C[C@@H]1CCCN(C(F)(F)c2cc(-c3cccc(C#N)c3)nnc2Cl)[C@H]1C ZINC001165052341 721999042 /nfs/dbraw/zinc/99/90/42/721999042.db2.gz QDRGIHLUDIJWIM-OLZOCXBDSA-N 0 0 376.838 4.838 20 30 GJEDRN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000009687335 204320385 /nfs/dbraw/zinc/32/03/85/204320385.db2.gz XDBJQGJQNQSHIW-GFCCVEGCSA-N 0 0 383.860 4.741 20 30 GJEDRN C=CCN(C(=O)c1ccc(OC)cc1OC)c1nc(-c2ccccc2)cs1 ZINC000014723892 209167246 /nfs/dbraw/zinc/16/72/46/209167246.db2.gz KAFYRTXEJUGPNR-UHFFFAOYSA-N 0 0 380.469 4.660 20 30 GJEDRN C=CCNc1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)s1 ZINC000011392911 209161916 /nfs/dbraw/zinc/16/19/16/209161916.db2.gz NVPWRCTYPNMVLT-MRVPVSSYSA-N 0 0 389.333 4.562 20 30 GJEDRN C=CCNc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)s1 ZINC000005782690 209142806 /nfs/dbraw/zinc/14/28/06/209142806.db2.gz VIRLWDCGGADLBQ-QMMMGPOBSA-N 0 0 389.333 4.562 20 30 GJEDRN CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1 ZINC000045167383 205092546 /nfs/dbraw/zinc/09/25/46/205092546.db2.gz AJPFSRFYFYKYGU-UHFFFAOYSA-N 0 0 385.836 4.549 20 30 GJEDRN C=CCn1c2ccccc2nc1S[C@H](C)c1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000005619055 212067388 /nfs/dbraw/zinc/06/73/88/212067388.db2.gz PZKKXNNOJDMWEN-CYBMUJFWSA-N 0 0 396.541 4.990 20 30 GJEDRN CC(C)CCn1c(SCCCC#N)nc2sc3c(c2c1=O)CCCC3 ZINC000005177024 206216610 /nfs/dbraw/zinc/21/66/10/206216610.db2.gz PQYROWZXLISNKR-UHFFFAOYSA-N 0 0 375.563 4.779 20 30 GJEDRN C=CCOc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OC ZINC000015011562 519015016 /nfs/dbraw/zinc/01/50/16/519015016.db2.gz ZRRBBUJPNKYQQW-QGOAFFKASA-N 0 0 383.494 4.666 20 30 GJEDRN N#Cc1ccc(/C=C2\CCn3c2nc2scc(-c4ccccc4)c2c3=O)cc1 ZINC000007701012 209740080 /nfs/dbraw/zinc/74/00/80/209740080.db2.gz SHVYMEOFSSCJRX-LDADJPATSA-N 0 0 381.460 4.941 20 30 GJEDRN C=CCn1c(=O)c2ccccc2nc1SCc1ncc(-c2ccc(F)cc2)o1 ZINC000010093553 209160605 /nfs/dbraw/zinc/16/06/05/209160605.db2.gz QHOYNHAJMRCIQH-UHFFFAOYSA-N 0 0 393.443 4.669 20 30 GJEDRN N#Cc1ccc(-c2ccc(OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)cc1 ZINC000006231780 212068902 /nfs/dbraw/zinc/06/89/02/212068902.db2.gz WROBBXYJAWGAAW-UHFFFAOYSA-N 0 0 388.379 4.579 20 30 GJEDRN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 ZINC000010422185 204334277 /nfs/dbraw/zinc/33/42/77/204334277.db2.gz PXYVHAIXAIVKHK-OAHLLOKOSA-N 0 0 383.407 4.772 20 30 GJEDRN C=CCc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc(OC)c1OC ZINC000018229539 209173830 /nfs/dbraw/zinc/17/38/30/209173830.db2.gz SDBISZOMZYBNQK-UHFFFAOYSA-N 0 0 381.350 4.583 20 30 GJEDRN C=CCN(C(=O)[C@@H](C)Sc1ccc(OC)cc1)c1nc2c(s1)CCCC2 ZINC000108281114 209165069 /nfs/dbraw/zinc/16/50/69/209165069.db2.gz RCWHRMDRNPAWQA-CQSZACIVSA-N 0 0 388.558 4.730 20 30 GJEDRN C=CCn1c2ccccc2nc1SCC(=O)Nc1ccccc1OC(F)F ZINC000004492765 206214622 /nfs/dbraw/zinc/21/46/22/206214622.db2.gz LHMXTFDJHPQYBU-UHFFFAOYSA-N 0 0 389.427 4.555 20 30 GJEDRN CC(C)n1ncc2c1nc(-c1cccs1)cc2C(=O)Nc1ccc(C#N)cc1 ZINC000022134255 210405711 /nfs/dbraw/zinc/40/57/11/210405711.db2.gz GKYWNBFWGQVRFX-UHFFFAOYSA-N 0 0 387.468 4.865 20 30 GJEDRN C=CCN1C(=O)CC[C@@]12CCCN(C(F)(F)c1cc(C)cc(Cl)n1)[C@@H]2CC ZINC001164704562 719822663 /nfs/dbraw/zinc/82/26/63/719822663.db2.gz ZKOCTBOEDFMPMJ-VQIMIIECSA-N 0 0 397.897 4.514 20 30 GJEDRN CN(Cc1ccc(C#N)cc1)C(F)(F)c1nc(Cl)c2cc(Cl)ccc2n1 ZINC001165016592 721836884 /nfs/dbraw/zinc/83/68/84/721836884.db2.gz CQCMPYPKLQVLGO-UHFFFAOYSA-N 0 0 393.224 4.990 20 30 GJEDRN CCN(CCC#N)C(F)(F)c1nc2cc(Cl)c(Cl)cc2nc1Cl ZINC001165049246 721987180 /nfs/dbraw/zinc/98/71/80/721987180.db2.gz UBTPNWBLORLCJA-UHFFFAOYSA-N 0 0 379.625 4.875 20 30 GJEDRN CCc1sc2nc(SCCCC#N)n(-c3cccc(OC)c3)c(=O)c2c1C ZINC000007205215 212071238 /nfs/dbraw/zinc/07/12/38/212071238.db2.gz IJWOYWKDZRQTEQ-UHFFFAOYSA-N 0 0 399.541 4.723 20 30 GJEDRN C=CCOc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC ZINC000010917025 203774759 /nfs/dbraw/zinc/77/47/59/203774759.db2.gz AXWFEMKHNZSPPD-UHFFFAOYSA-N 0 0 376.250 4.583 20 30 GJEDRN N#CCSc1nc2ccccc2c(=O)n1CCc1ccc(Cl)cc1Cl ZINC000007352654 206222643 /nfs/dbraw/zinc/22/26/43/206222643.db2.gz OLXMRCFVGFTCOB-UHFFFAOYSA-N 0 0 390.295 4.562 20 30 GJEDRN CCN(CCC#N)C(F)(F)c1cnc(Cl)nc1-c1cn(C)c2ccccc12 ZINC001165048105 721987249 /nfs/dbraw/zinc/98/72/49/721987249.db2.gz JCKUBJDKOOPQMN-UHFFFAOYSA-N 0 0 389.837 4.574 20 30 GJEDRN C=CCN(C(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1 ZINC000007724804 212073557 /nfs/dbraw/zinc/07/35/57/212073557.db2.gz WOPJKTOWDQFFSV-UHFFFAOYSA-N 0 0 395.440 4.560 20 30 GJEDRN N#Cc1ccc(Cn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1 ZINC000005801989 204151272 /nfs/dbraw/zinc/15/12/72/204151272.db2.gz AQWZWLRKFNIUDQ-UHFFFAOYSA-N 0 0 377.856 4.698 20 30 GJEDRN N#Cc1ccccc1NC(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000005780843 204152159 /nfs/dbraw/zinc/15/21/59/204152159.db2.gz VIUMIGJTZKMSQS-UHFFFAOYSA-N 0 0 388.267 4.613 20 30 GJEDRN C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(OCC)c([N+](=O)[O-])c1 ZINC000104798727 209161967 /nfs/dbraw/zinc/16/19/67/209161967.db2.gz LXOIWZJVVBWXDQ-UHFFFAOYSA-N 0 0 380.853 4.537 20 30 GJEDRN C=CCn1c(SCc2coc(-c3ccc(F)cc3)n2)nnc1-c1ccncc1 ZINC000097100676 206224847 /nfs/dbraw/zinc/22/48/47/206224847.db2.gz CPDISEGNTXWMTL-UHFFFAOYSA-N 0 0 393.447 4.613 20 30 GJEDRN N#Cc1ccc(CNC(=O)c2ccccc2Nc2ccc(OC(F)F)cc2)cc1 ZINC000072007798 211068645 /nfs/dbraw/zinc/06/86/45/211068645.db2.gz BVGQUWXCFPSPCI-UHFFFAOYSA-N 0 0 393.393 4.833 20 30 GJEDRN CN(Cc1ccc(C#N)cc1)C(F)(F)c1ccc(-c2ccc(Cl)nn2)cc1 ZINC001165017297 721837091 /nfs/dbraw/zinc/83/70/91/721837091.db2.gz JXEMWOJKWOOTEE-UHFFFAOYSA-N 0 0 384.817 4.850 20 30 GJEDRN CN(Cc1ccc(C#N)cc1)C(F)(F)c1cnc(Cl)c(-c2ccncc2)c1 ZINC001165018334 721837392 /nfs/dbraw/zinc/83/73/92/721837392.db2.gz XILJYGITBHFETG-UHFFFAOYSA-N 0 0 384.817 4.850 20 30 GJEDRN CN(Cc1ccc(C#N)cc1)C(F)(F)c1ccc(Cl)nc1C(F)(F)F ZINC001165017455 721837452 /nfs/dbraw/zinc/83/74/52/721837452.db2.gz MNQVSCABIXWEQD-UHFFFAOYSA-N 0 0 375.728 4.807 20 30 GJEDRN C=CCn1c(SCc2csc(-c3ccc(OC)cc3)n2)nnc1C1CC1 ZINC000023867806 209174515 /nfs/dbraw/zinc/17/45/15/209174515.db2.gz BVRCGTNSMGXZHF-UHFFFAOYSA-N 0 0 384.530 4.766 20 30 GJEDRN Cc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCCC4)cc1C ZINC000005869475 206217607 /nfs/dbraw/zinc/21/76/07/206217607.db2.gz ZVJNETUPRGRAQO-UHFFFAOYSA-N 0 0 381.526 4.559 20 30 GJEDRN C=CCN1C(=O)CC[C@]12CCCN(C(F)(F)c1cc(C)nc(Cl)c1)[C@H]2CC ZINC001164699706 719820895 /nfs/dbraw/zinc/82/08/95/719820895.db2.gz IMLLWNUSBRCKCA-LPHOPBHVSA-N 0 0 397.897 4.514 20 30 GJEDRN CN(Cc1ccc(C#N)cc1)C(F)(F)c1cnc(Cl)c(-c2cccnc2)c1 ZINC001165018399 721837502 /nfs/dbraw/zinc/83/75/02/721837502.db2.gz ZATJAGNUOBAMCO-UHFFFAOYSA-N 0 0 384.817 4.850 20 30 GJEDRN C[C@H]1CCCN(C(F)(F)c2cc(-c3cccc(C#N)c3)nnc2Cl)[C@H]1C ZINC001165052343 721999189 /nfs/dbraw/zinc/99/91/89/721999189.db2.gz QDRGIHLUDIJWIM-STQMWFEESA-N 0 0 376.838 4.838 20 30 GJEDRN C[C@@H]1CCCN(C(F)(F)c2cc(-c3cccc(C#N)c3)nnc2Cl)[C@@H]1C ZINC001165052340 721999294 /nfs/dbraw/zinc/99/92/94/721999294.db2.gz QDRGIHLUDIJWIM-CHWSQXEVSA-N 0 0 376.838 4.838 20 30 GJEDRN C=CCN1C(=O)c2ccccc2N[C@H]1c1c(C)nn(Cc2ccccc2)c1Cl ZINC000024034579 209174190 /nfs/dbraw/zinc/17/41/90/209174190.db2.gz HJUVTAMOECCFFY-OAQYLSRUSA-N 0 0 392.890 4.646 20 30 GJEDRN N#Cc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1 ZINC000004997629 206215017 /nfs/dbraw/zinc/21/50/17/206215017.db2.gz IUEWPNZTFPPOAZ-UHFFFAOYSA-N 0 0 383.476 4.609 20 30 GJEDRN N#Cc1cccc(-c2cc(C(F)(F)N3C[C@@H]4CC(F)(F)[C@@H]4C3)cnc2Cl)c1 ZINC001164410421 718872380 /nfs/dbraw/zinc/87/23/80/718872380.db2.gz BDZIBPXFRGNZRV-XJKSGUPXSA-N 0 0 395.787 4.910 20 30 GJEDRN N#Cc1cccc(-c2cc(C(F)(F)N3C[C@@H]4CC(F)(F)[C@H]4C3)cnc2Cl)c1 ZINC001164410415 718872517 /nfs/dbraw/zinc/87/25/17/718872517.db2.gz BDZIBPXFRGNZRV-BBRMVZONSA-N 0 0 395.787 4.910 20 30 GJEDRN C=CCN1C(=O)CC[C@@]12CCCN(C(F)(F)c1nc(Cl)ccc1C)[C@@H]2CC ZINC001164700983 719823059 /nfs/dbraw/zinc/82/30/59/719823059.db2.gz NLTZPMNUUSIXQC-DNVCBOLYSA-N 0 0 397.897 4.514 20 30 GJEDRN Cc1nc(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n(CC(C)C)c1C ZINC000007178611 209723206 /nfs/dbraw/zinc/72/32/06/209723206.db2.gz QLRMTRRDWLBXNR-AWEZNQCLSA-N 0 0 390.940 4.800 20 30 GJEDRN COc1ccc(-c2nnc(SCC#N)n2-c2cccc(C(F)(F)F)c2)cc1 ZINC000008931475 212076643 /nfs/dbraw/zinc/07/66/43/212076643.db2.gz GXKKZDNRZJKDMU-UHFFFAOYSA-N 0 0 390.390 4.577 20 30 GJEDRN Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3cccc(C#N)c3)cc12 ZINC000007265388 204237398 /nfs/dbraw/zinc/23/73/98/204237398.db2.gz VDWINMZUXDJRBU-UHFFFAOYSA-N 0 0 390.443 4.718 20 30 GJEDRN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1S[C@H]1CCCCC1=O ZINC000006111708 209142668 /nfs/dbraw/zinc/14/26/68/209142668.db2.gz LGPRPTIMWXGQQQ-KRWDZBQOSA-N 0 0 396.537 4.915 20 30 GJEDRN CCOc1ccc(-n2c(S[C@@H](C)C#N)nnc2-c2cccc(Cl)c2)cc1 ZINC000006319253 206219682 /nfs/dbraw/zinc/21/96/82/206219682.db2.gz NZWDAVYDIARKAF-ZDUSSCGKSA-N 0 0 384.892 4.991 20 30 GJEDRN C[C@@H](C#N)Sc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3 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