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-])c1cnc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc1C1C[NH2+]C1 ZINC001164746092 720862000 /nfs/dbraw/zinc/86/20/00/720862000.db2.gz FPLNWQSDDHHIJI-KBAYOESNSA-N 2 1 439.524 1.043 20 5 IDBDMP O=[N+]([O-])c1cnc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc1C1C[NH2+]C1 ZINC001164746095 720862006 /nfs/dbraw/zinc/86/20/06/720862006.db2.gz FPLNWQSDDHHIJI-RYQLBKOJSA-N 2 1 439.524 1.043 20 5 IDBDMP CC(C)[N@@H+](C)Cc1cnc2n1CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])[C@@H]2C ZINC001164862672 720934956 /nfs/dbraw/zinc/93/49/56/720934956.db2.gz WUMYALHCCVXDBA-OAHLLOKOSA-N 2 1 429.529 1.412 20 5 IDBDMP C[NH+](C)/C=C\c1cc(N2CCc3onc(C(=O)NCC[NH+](C)C)c3C2)ncc1[N+](=O)[O-] ZINC001164754520 720963112 /nfs/dbraw/zinc/96/31/12/720963112.db2.gz SXXHPUHCEHPWGZ-YVMONPNESA-N 2 1 429.481 1.364 20 5 IDBDMP C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)[C@H]2CCCO[C@@H]12 ZINC001164811811 721592012 /nfs/dbraw/zinc/59/20/12/721592012.db2.gz YFOFVOWFKKWSII-ILZDJORESA-N 2 1 425.493 1.335 20 5 IDBDMP C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)[C@H]2CCCO[C@@H]12 ZINC001164811811 721592014 /nfs/dbraw/zinc/59/20/14/721592014.db2.gz YFOFVOWFKKWSII-ILZDJORESA-N 2 1 425.493 1.335 20 5 IDBDMP C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)[C@@H]2CCCO[C@H]12 ZINC001164811813 721592205 /nfs/dbraw/zinc/59/22/05/721592205.db2.gz YFOFVOWFKKWSII-POAQFYNOSA-N 2 1 425.493 1.335 20 5 IDBDMP C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)[C@@H]2CCCO[C@H]12 ZINC001164811813 721592207 /nfs/dbraw/zinc/59/22/07/721592207.db2.gz YFOFVOWFKKWSII-POAQFYNOSA-N 2 1 425.493 1.335 20 5 IDBDMP CC(C)n1nc(C[NH+](C)C)c2c1CN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164646747 719308382 /nfs/dbraw/zinc/30/83/82/719308382.db2.gz GTEFNLVGDPPVOD-UHFFFAOYSA-N 2 1 429.529 1.196 20 5 IDBDMP CC(C)[N@@H+]1[C@@H]2CCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164843712 720651996 /nfs/dbraw/zinc/65/19/96/720651996.db2.gz XDXAULXKYOFBQU-BPQIPLTHSA-N 2 1 426.525 1.646 20 5 IDBDMP C[NH+](C)/C=C/c1cc(N2CCc3onc(C(=O)NCC[NH+](C)C)c3C2)ncc1[N+](=O)[O-] ZINC001164754518 720963078 /nfs/dbraw/zinc/96/30/78/720963078.db2.gz SXXHPUHCEHPWGZ-VMPITWQZSA-N 2 1 429.481 1.364 20 5 IDBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[N@H+]2C[C@@H](Oc3cccc(F)c3)C[C@H]2C1 ZINC001164899075 721518743 /nfs/dbraw/zinc/51/87/43/721518743.db2.gz JXLJOIIWHJYNSM-WMZOPIPTSA-N 2 1 443.483 1.275 20 5 IDBDMP O=[N+]([O-])c1cnc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc1C1C[NH2+]C1 ZINC001164746082 720861878 /nfs/dbraw/zinc/86/18/78/720861878.db2.gz FPLNWQSDDHHIJI-BPQIPLTHSA-N 2 1 439.524 1.043 20 5 IDBDMP O=[N+]([O-])c1cnc(N2CC[C@H]3C[N@@H+](Cc4cccnc4)CCO[C@@H]3C2)nc1C1C[NH2+]C1 ZINC001164976275 722158746 /nfs/dbraw/zinc/15/87/46/722158746.db2.gz WJXXDDZVKXXEAK-QFBILLFUSA-N 2 1 425.493 1.194 20 5 IDBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[N@H+]2C[C@H](Oc3cccc(F)c3)C[C@@H]2C1 ZINC001164899070 721519000 /nfs/dbraw/zinc/51/90/00/721519000.db2.gz JXLJOIIWHJYNSM-SJLPKXTDSA-N 2 1 443.483 1.275 20 5 IDBDMP CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)CC[C@@H]21 ZINC001164843713 720652743 /nfs/dbraw/zinc/65/27/43/720652743.db2.gz XDXAULXKYOFBQU-NJAFHUGGSA-N 2 1 426.525 1.646 20 5 IDBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[N@H+]2C[C@@H](Oc3cccc(F)c3)C[C@@H]2C1 ZINC001164899063 721519056 /nfs/dbraw/zinc/51/90/56/721519056.db2.gz JXLJOIIWHJYNSM-AEFFLSMTSA-N 2 1 443.483 1.275 20 5 IDBDMP CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)CC[C@@H]21 ZINC001164843715 720651739 /nfs/dbraw/zinc/65/17/39/720651739.db2.gz XDXAULXKYOFBQU-SZMVWBNQSA-N 2 1 426.525 1.646 20 5 IDBDMP C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)[C@H]2CCCO[C@H]12 ZINC001164811808 721591900 /nfs/dbraw/zinc/59/19/00/721591900.db2.gz YFOFVOWFKKWSII-HQRMLTQVSA-N 2 1 425.493 1.335 20 5 IDBDMP C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)[C@H]2CCCO[C@H]12 ZINC001164811808 721591902 /nfs/dbraw/zinc/59/19/02/721591902.db2.gz YFOFVOWFKKWSII-HQRMLTQVSA-N 2 1 425.493 1.335 20 5 IDBDMP O=[N+]([O-])c1cnc(N2CC[C@H]3C[N@@H+](Cc4cccnc4)CCO[C@H]3C2)nc1C1C[NH2+]C1 ZINC001164976263 722159187 /nfs/dbraw/zinc/15/91/87/722159187.db2.gz WJXXDDZVKXXEAK-LPHOPBHVSA-N 2 1 425.493 1.194 20 5 IDBDMP CCOC(=O)c1nc(Cl)nc(-n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)c1[N+](=O)[O-] ZINC001164681866 719604367 /nfs/dbraw/zinc/60/43/67/719604367.db2.gz BKDXMJXTGZUWKE-UHFFFAOYSA-N 2 1 437.888 1.887 20 5 IDBDMP CCOC(=O)c1nc(Cl)nc(-n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)c1[N+](=O)[O-] ZINC001164681866 719604373 /nfs/dbraw/zinc/60/43/73/719604373.db2.gz BKDXMJXTGZUWKE-UHFFFAOYSA-N 2 1 437.888 1.887 20 5 IDBDMP CC(C)[N@@H+](C)Cc1cnc2n1CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])[C@H]2C ZINC001164862670 720934585 /nfs/dbraw/zinc/93/45/85/720934585.db2.gz WUMYALHCCVXDBA-HNNXBMFYSA-N 2 1 429.529 1.412 20 5 IDBDMP C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)[C@@H]2CCCO[C@@H]12 ZINC001164811815 721592060 /nfs/dbraw/zinc/59/20/60/721592060.db2.gz YFOFVOWFKKWSII-YVWKXTFCSA-N 2 1 425.493 1.335 20 5 IDBDMP C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)[C@@H]2CCCO[C@@H]12 ZINC001164811815 721592062 /nfs/dbraw/zinc/59/20/62/721592062.db2.gz YFOFVOWFKKWSII-YVWKXTFCSA-N 2 1 425.493 1.335 20 5 IDBDMP O=[N+]([O-])c1cnc(N2CCC3(CC2)COCC[N@@H+](Cc2ccncc2)C3)nc1C1C[NH2+]C1 ZINC001164966375 722062379 /nfs/dbraw/zinc/06/23/79/722062379.db2.gz RRJXXKLVXVOQMG-UHFFFAOYSA-N 2 1 439.520 1.586 20 5 IDBDMP O=[N+]([O-])c1cnc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc1C1C[NH2+]C1 ZINC001164746085 720861921 /nfs/dbraw/zinc/86/19/21/720861921.db2.gz FPLNWQSDDHHIJI-CGTJXYLNSA-N 2 1 439.524 1.043 20 5 IDBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[N@H+]2C[C@H](Oc3cccc(F)c3)C[C@H]2C1 ZINC001164899066 721518869 /nfs/dbraw/zinc/51/88/69/721518869.db2.gz JXLJOIIWHJYNSM-FUHWJXTLSA-N 2 1 443.483 1.275 20 5 IDBDMP O=[N+]([O-])c1cnc(N2CC[C@@H]3C[N@@H+](Cc4cccnc4)CCO[C@@H]3C2)nc1C1C[NH2+]C1 ZINC001164976278 722158601 /nfs/dbraw/zinc/15/86/01/722158601.db2.gz WJXXDDZVKXXEAK-VQIMIIECSA-N 2 1 425.493 1.194 20 5 IDBDMP CC(C)[N@@H+]1[C@@H]2CCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164843714 720653222 /nfs/dbraw/zinc/65/32/22/720653222.db2.gz XDXAULXKYOFBQU-RYQLBKOJSA-N 2 1 426.525 1.646 20 5 IDBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC2(CC[N@@H+](Cc3cccnc3)C2)CC1 ZINC001164955550 722013818 /nfs/dbraw/zinc/01/38/18/722013818.db2.gz WKXGHLWHBMYUAZ-UHFFFAOYSA-N 2 1 438.536 1.682 20 5 IDBDMP O=[N+]([O-])c1cnc(N2CC[C@@H]3C[N@@H+](Cc4cccnc4)CCO[C@H]3C2)nc1C1C[NH2+]C1 ZINC001164976262 722158792 /nfs/dbraw/zinc/15/87/92/722158792.db2.gz WJXXDDZVKXXEAK-APWZRJJASA-N 2 1 425.493 1.194 20 5 IDBDMP