smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1c(Cl)nc(C(F)(F)F)nc1N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164880436 721146642 /nfs/dbraw/zinc/14/66/42/721146642.db2.gz WRJDFEFLPMFSQR-QWHCGFSZSA-N 0 1 458.828 2.932 20 5 JFBDMN CN1CCN(C[C@@H]2CCC[C@@]3(CCN(C(F)(F)c4ccc([N+](=O)[O-])c(Cl)n4)C3)O2)CC1 ZINC001164894065 721395437 /nfs/dbraw/zinc/39/54/37/721395437.db2.gz XBFYOKNFBAZWHA-KXBFYZLASA-N 0 1 459.925 2.954 20 5 JFBDMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4ccc(-c5ccccc5[N+](=O)[O-])nn4)C3)O2)CC1 ZINC001164888738 721440833 /nfs/dbraw/zinc/44/08/33/721440833.db2.gz APCJSCKLKQSCGN-DVECYGJZSA-N 0 1 452.559 2.817 20 5 JFBDMN CSc1nc(Cl)nc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)c1[N+](=O)[O-] ZINC001164982604 722123706 /nfs/dbraw/zinc/12/37/06/722123706.db2.gz XIHATSYPFJCXRV-LSDHHAIUSA-N 0 1 450.952 2.882 20 5 JFBDMN Nc1ncc([N+](=O)[O-])cc1C(=O)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC001290416424 1062137634 /nfs/dbraw/zinc/13/76/34/1062137634.db2.gz VBXJBZKZCLYPGI-UHFFFAOYSA-N 0 1 452.437 2.533 20 5 JFBDMN CC[C@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)NCc1ccc(CN2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC001290847556 1062734488 /nfs/dbraw/zinc/73/44/88/1062734488.db2.gz QSBPHNODDDEZKX-YRNRMSPPSA-N 0 1 458.563 2.753 20 5 JFBDMN CCN1CCN(c2cc(N(C)C(=O)[C@@H]3Cc4ccccc4N3C(C)=O)cc([N+](=O)[O-])c2)CC1 ZINC001287671534 1063034187 /nfs/dbraw/zinc/03/41/87/1063034187.db2.gz SVFWLPMTUAUOEA-QHCPKHFHSA-N 0 1 451.527 2.677 20 5 JFBDMN C[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@@H](S(C)(=O)=O)C1)N1CCC(C)CC1 ZINC001291143577 1063222238 /nfs/dbraw/zinc/22/22/38/1063222238.db2.gz YMPIFEMAWQJPRT-YLJYHZDGSA-N 0 1 476.603 2.597 20 5 JFBDMN C[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@H](S(C)(=O)=O)C1)N1CCC(C)CC1 ZINC001291143576 1063222300 /nfs/dbraw/zinc/22/23/00/1063222300.db2.gz YMPIFEMAWQJPRT-XLIONFOSSA-N 0 1 476.603 2.597 20 5 JFBDMN C[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@H](S(C)(=O)=O)C1)N1CCC(C)CC1 ZINC001291143575 1063222332 /nfs/dbraw/zinc/22/23/32/1063222332.db2.gz YMPIFEMAWQJPRT-PXNSSMCTSA-N 0 1 476.603 2.597 20 5 JFBDMN Cc1cc([N+](=O)[O-])c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1Cl ZINC001295970288 1064017478 /nfs/dbraw/zinc/01/74/78/1064017478.db2.gz BQYLSIBKHFWRIU-UHFFFAOYSA-N 0 1 455.876 2.535 20 5 JFBDMN CC[C@@H](C)NC(=O)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN2CCCC[C@@H]2C1 ZINC001291797686 1064307977 /nfs/dbraw/zinc/30/79/77/1064307977.db2.gz QUKFOGQLWPQTNY-YLJYHZDGSA-N 0 1 455.563 2.833 20 5 JFBDMN CCCC(=O)NC1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@H](C)CN2CCOCC2)CC1 ZINC001293765407 1066253842 /nfs/dbraw/zinc/25/38/42/1066253842.db2.gz KVVFXHHOGCVXOT-IBGZPJMESA-N 0 1 499.616 2.707 20 5 JFBDMN CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N1CC[C@@]2(C1)CCC[C@@H](CN1CCN(C)CC1)O2 ZINC001164892890 721386888 /nfs/dbraw/zinc/38/68/88/721386888.db2.gz UGNWOISQGVOAMS-KSFYIVLOSA-N 0 1 481.981 2.585 20 5 JFBDMN 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2.798 20 5 JFBDMN CC(=O)NC1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@H](c2ccco2)N(C)C)CC1 ZINC001286916640 1061500354 /nfs/dbraw/zinc/50/03/54/1061500354.db2.gz PFTRWTZZBUTTFH-HXUWFJFHSA-N 0 1 467.530 2.854 20 5 JFBDMN CC(=O)Nc1cc([N+](=O)[O-])c(F)cc1C(=O)NCCCN1CCN(Cc2ccccc2)CC1 ZINC001290415462 1062135442 /nfs/dbraw/zinc/13/54/42/1062135442.db2.gz GAYJSNQADVGKKO-UHFFFAOYSA-N 0 1 457.506 2.630 20 5 JFBDMN CC(C)(C)[S@@](=O)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(CC2CC2)CC1 ZINC001287084316 1062250028 /nfs/dbraw/zinc/25/00/28/1062250028.db2.gz MAAAYFOLUJNKEI-YTTGMZPUSA-N 0 1 460.604 2.933 20 5 JFBDMN CC(C)[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCCO[C@H](C)C1)N1CCOCC1 ZINC001291215722 1063429502 /nfs/dbraw/zinc/42/95/02/1063429502.db2.gz UULUWFAOGNKSHL-WIYYLYMNSA-N 0 1 458.563 2.825 20 5 JFBDMN CCN(Cc1cnn(C)c1)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@@H](C(C)C)N1CCOCC1 ZINC001295652055 1063696100 /nfs/dbraw/zinc/69/61/00/1063696100.db2.gz YMJKIWJMTSPESC-QFIPXVFZSA-N 0 1 482.589 2.970 20 5 JFBDMN C[C@H](C[S@@](C)=O)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC001296307153 1064587496 /nfs/dbraw/zinc/58/74/96/1064587496.db2.gz BGYZCUYKOYGZEF-GFRLJBLXSA-N 0 1 459.933 2.546 20 5 JFBDMN CC[C@@H]1CN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@H]2CCCCO2)CCN1CCOC ZINC001293540911 1066060419 /nfs/dbraw/zinc/06/04/19/1066060419.db2.gz RKIUUYLBRRRHIN-TZIWHRDSSA-N 0 1 458.563 2.969 20 5 JFBDMN CC[C@@H]1CN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCn2cc(Cl)cn2)CCN1CCOC ZINC001293540982 1066060739 /nfs/dbraw/zinc/06/07/39/1066060739.db2.gz RWIHAETZLDWABR-LJQANCHMSA-N 0 1 488.980 2.950 20 5 JFBDMN CC(=O)Nc1cc([N+](=O)[O-])c(F)cc1C(=O)Nc1ccc(OCCN2CCN(C)CC2)cc1 ZINC001294064768 1066535005 /nfs/dbraw/zinc/53/50/05/1066535005.db2.gz PMVAZVXDIWEZQL-UHFFFAOYSA-N 0 1 459.478 2.571 20 5 JFBDMN CN(C)C(=O)CN1CCOCC2(CCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)C1 ZINC001164876662 721291718 /nfs/dbraw/zinc/29/17/18/721291718.db2.gz KZGAXIUZKFSPHQ-UHFFFAOYSA-N 0 1 453.543 2.664 20 5 JFBDMN 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CC[C@@H]1CCCCN1CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@H](S(C)(=O)=O)C1 ZINC001293364234 1065968286 /nfs/dbraw/zinc/96/82/86/1065968286.db2.gz MGPSPMPRUXPIAI-QUCCMNQESA-N 0 1 476.603 2.741 20 5 JFBDMN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCCN3CCN(C)CC3)cc2)cc1OC ZINC001294064974 1066535415 /nfs/dbraw/zinc/53/54/15/1066535415.db2.gz UTRDZJFQOZKGSN-UHFFFAOYSA-N 0 1 458.515 2.881 20 5 JFBDMN CN1CCN(C[C@H]2CCC[C@]3(CCN(C(F)(F)c4cnc(Cl)c([N+](=O)[O-])c4)C3)O2)CC1 ZINC001164893545 721384380 /nfs/dbraw/zinc/38/43/80/721384380.db2.gz VABHXQPPDPQJRP-VQIMIIECSA-N 0 1 459.925 2.954 20 5 JFBDMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(C(F)(F)c4ccc([N+](=O)[O-])c(Cl)n4)C3)O2)CC1 ZINC001164894062 721395317 /nfs/dbraw/zinc/39/53/17/721395317.db2.gz XBFYOKNFBAZWHA-BEFAXECRSA-N 0 1 459.925 2.954 20 5 JFBDMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4nc(Cl)nc5ccc([N+](=O)[O-])cc54)C3)O2)CC1 ZINC001164885590 721398179 /nfs/dbraw/zinc/39/81/79/721398179.db2.gz CQHFPAGNANRRQO-VGSWGCGISA-N 0 1 460.966 2.957 20 5 JFBDMN CC(=O)N1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC(C)(C)N2C[C@@H](C)O[C@@H](C)C2)[C@H](C)C1 ZINC001286873442 1061286245 /nfs/dbraw/zinc/28/62/45/1061286245.db2.gz GHKJBYQEUWHTDH-QRVBRYPASA-N 0 1 499.616 2.798 20 5 JFBDMN CC(=O)NC1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@H](c2ccco2)N(C)C)CC1 ZINC001286916639 1061500419 /nfs/dbraw/zinc/50/04/19/1061500419.db2.gz PFTRWTZZBUTTFH-FQEVSTJZSA-N 0 1 467.530 2.854 20 5 JFBDMN C[C@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@@]1(N(C)C)CCSC1 ZINC001286973192 1061758902 /nfs/dbraw/zinc/75/89/02/1061758902.db2.gz NDBBBMQFUPYOPD-XFQAVAEZSA-N 0 1 496.659 2.548 20 5 JFBDMN CC(C)(C)[S@](=O)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(CC2CC2)CC1 ZINC001287084315 1062250213 /nfs/dbraw/zinc/25/02/13/1062250213.db2.gz MAAAYFOLUJNKEI-JGCGQSQUSA-N 0 1 460.604 2.933 20 5 JFBDMN CC(C)[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CCc1cnccn1)N1CCOCC1 ZINC001287157505 1062548027 /nfs/dbraw/zinc/54/80/27/1062548027.db2.gz NWYLFEMHRHGBKV-JOCHJYFZSA-N 0 1 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JPOPBGWZRMOQSU-IBGZPJMESA-N 0 1 450.446 2.535 20 5 JFBDMN CCOC(=O)c1nc(Cl)nc(N2CCC3(CC2)COCCN(Cc2ccncc2)C3)c1[N+](=O)[O-] ZINC001164959713 722052121 /nfs/dbraw/zinc/05/21/21/722052121.db2.gz NKOWUIDKBARAEI-UHFFFAOYSA-N 0 1 490.948 2.729 20 5 JFBDMN CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N1CC[C@H]2CN(Cc3cccnc3)CCO[C@H]2C1 ZINC001164979096 722102883 /nfs/dbraw/zinc/10/28/83/722102883.db2.gz HBRAVORSHKFZCF-WMZOPIPTSA-N 0 1 475.933 2.942 20 5 JFBDMN CSc1nc(Cl)nc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@H]3C2)c1[N+](=O)[O-] ZINC001164982599 722123842 /nfs/dbraw/zinc/12/38/42/722123842.db2.gz XIHATSYPFJCXRV-CABCVRRESA-N 0 1 450.952 2.882 20 5 JFBDMN C[C@@H](NC(=O)[C@H]1CC(c2ccccc2[N+](=O)[O-])=NO1)c1cc(F)ccc1N1CCN(C)CC1 ZINC001264890945 1059718378 /nfs/dbraw/zinc/71/83/78/1059718378.db2.gz MHKNIRDGFYKGTR-IVZQSRNASA-N 0 1 455.490 2.856 20 5 JFBDMN CC(C)(C)C(=O)NCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCC[C@@H](CN2CCOCC2)C1 ZINC001286985058 1061850622 /nfs/dbraw/zinc/85/06/22/1061850622.db2.gz 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CAMCLZNXHYVLDQ-SFHVURJKSA-N 0 1 456.568 2.882 20 5 JFBDMN CN1CCN(C[C@@H]2CCC[C@]3(CCN(c4nc(C(F)(F)F)nc(Cl)c4[N+](=O)[O-])C3)O2)CC1 ZINC001164893093 721435843 /nfs/dbraw/zinc/43/58/43/721435843.db2.gz IZSCUIMWJOJJFW-SCLBCKFNSA-N 0 1 478.903 2.822 20 5 JFBDMN C[C@@H](NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)c1cc(F)ccc1N1CCN(C)CC1 ZINC001264891232 1059719627 /nfs/dbraw/zinc/71/96/27/1059719627.db2.gz WSUFFPFCAWPOOS-OAHLLOKOSA-N 0 1 453.478 2.557 20 5 JFBDMN COC(=O)[C@@H](c1cccc(Cl)c1)N1CCN(C(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)CC1 ZINC001294641791 1062162940 /nfs/dbraw/zinc/16/29/40/1062162940.db2.gz BTMKZDHFNHLVBK-LJQANCHMSA-N 0 1 457.874 2.797 20 5 JFBDMN Cc1n[nH]c(CCn2c(Cc3csc(C)n3)nnc2N(C)CCc2ccccc2[N+](=O)[O-])n1 ZINC001290461423 1062243326 /nfs/dbraw/zinc/24/33/26/1062243326.db2.gz STMYVWVRQFKELF-UHFFFAOYSA-N 0 1 467.559 2.890 20 5 JFBDMN Cc1nnc(CCn2c(Cc3csc(C)n3)nnc2N(C)CCc2ccccc2[N+](=O)[O-])[nH]1 ZINC001290461423 1062243348 /nfs/dbraw/zinc/24/33/48/1062243348.db2.gz STMYVWVRQFKELF-UHFFFAOYSA-N 0 1 467.559 2.890 20 5 JFBDMN CCN1CCN(c2cc(N(C)C(=O)c3ccccc3N3CCOCC3)cc([N+](=O)[O-])c2)CC1 ZINC001287671136 1063034399 /nfs/dbraw/zinc/03/43/99/1063034399.db2.gz QMEJJIIPNHVKHC-UHFFFAOYSA-N 0 1 453.543 2.850 20 5 JFBDMN CC(C)c1nnc(N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)n1CC(C)(C)N1C[C@@H](C)O[C@H](C)C1 ZINC001291186204 1063289605 /nfs/dbraw/zinc/28/96/05/1063289605.db2.gz BLANVBYXWWYMAS-RTBURBONSA-N 0 1 486.621 2.919 20 5 JFBDMN Nc1c(C(=O)N2CCC(CCCN3CCOCC3)CC2)cc(Br)cc1[N+](=O)[O-] ZINC001295515581 1063549508 /nfs/dbraw/zinc/54/95/08/1063549508.db2.gz YDCNUULTBJVDNL-UHFFFAOYSA-N 0 1 455.353 2.904 20 5 JFBDMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)[C@H](C)C[S@@](C)=O)cc2)cc1[N+](=O)[O-] ZINC001295581115 1063623666 /nfs/dbraw/zinc/62/36/66/1063623666.db2.gz VOTJUASQGRRHLD-IZPCHGGPSA-N 0 1 453.542 2.543 20 5 JFBDMN CC[C@H](C)c1nnc(N2CCC(n3ccc([N+](=O)[O-])n3)CC2)n1CCCCN1CCOCC1 ZINC001291508704 1064060010 /nfs/dbraw/zinc/06/00/10/1064060010.db2.gz PZSWTDLUHCUPFM-SFHVURJKSA-N 0 1 460.583 2.850 20 5 JFBDMN CN1CCN(C(C)(C)CNC(=O)c2ccn(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)n2)CC1 ZINC001292955907 1065634542 /nfs/dbraw/zinc/63/45/42/1065634542.db2.gz MGVSLJPDRNAUEU-UHFFFAOYSA-N 0 1 455.346 2.843 20 5 JFBDMN CC[C@H]1CN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2Cc2ccc(F)cn2)CCN1CCOC ZINC001293542240 1066062289 /nfs/dbraw/zinc/06/22/89/1066062289.db2.gz ZEWFZRBAPVCQPL-FQEVSTJZSA-N 0 1 469.521 2.983 20 5 JFBDMN O=C(c1c[nH]c2ccc(Br)cc2c1=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC001293906422 1066396500 /nfs/dbraw/zinc/39/65/00/1066396500.db2.gz QHMLUFZHVLABCG-LBPRGKRZSA-N 0 1 458.272 2.920 20 5 JFBDMN CCOC(=O)c1nc(Cl)nc(N2CCn3c(CN(C)C(C)C)cnc3[C@@H]2C)c1[N+](=O)[O-] ZINC001164854559 720928763 /nfs/dbraw/zinc/92/87/63/720928763.db2.gz FXCOUJDGZXQOGJ-LBPRGKRZSA-N 0 1 451.915 2.833 20 5 JFBDMN CSc1nc(Cl)c([N+](=O)[O-])c(N2CC[C@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)n1 ZINC001164889779 721388182 /nfs/dbraw/zinc/38/81/82/721388182.db2.gz MHQTXGWASSUGNC-KUHUBIRLSA-N 0 1 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