smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1 ZINC000001335030 194093723 /nfs/dbraw/zinc/09/37/23/194093723.db2.gz NBVYMHQHDCYCRK-QGZVFWFLSA-N 0 0 459.466 2.491 40 5 JEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001828668 194147832 /nfs/dbraw/zinc/14/78/32/194147832.db2.gz AMVUVURXYZECEP-LYFUXTGPSA-N 0 0 493.497 2.435 40 5 JEBBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020801216 195226854 /nfs/dbraw/zinc/22/68/54/195226854.db2.gz OIWZSRXNVWVRPH-VQTJNVASSA-N 0 0 469.473 2.262 40 5 JEBBRN COc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1OC ZINC000103562294 130644632 /nfs/dbraw/zinc/64/46/32/130644632.db2.gz NVZSQWMQUAEVAT-QYRPDUKASA-N 0 0 476.445 2.209 40 5 JEBBRN CCOC(=O)C1=C2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@]2(c2cccc([N+](=O)[O-])c2)NN1 ZINC000016682643 520545897 /nfs/dbraw/zinc/54/58/97/520545897.db2.gz HCKBTZPGPIKNHH-YWZLYKJASA-N 0 0 487.266 2.265 40 5 JEBBRN Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCN1[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000009329133 555100014 /nfs/dbraw/zinc/10/00/14/555100014.db2.gz QJYFDCKLGAXMGP-CROMWVBPSA-N 0 0 450.426 2.474 40 5 JEBBRN COC(=O)C1CCN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000010541921 555724952 /nfs/dbraw/zinc/72/49/52/555724952.db2.gz HOMDUXRDFTWSKC-UHFFFAOYSA-N 0 0 461.496 2.202 40 5 JEBBRN O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022707637 555944280 /nfs/dbraw/zinc/94/42/80/555944280.db2.gz YPZUKIQJGSSRHR-UHFFFAOYSA-N 0 0 471.539 2.395 40 5 JEBBRN O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022743011 555949795 /nfs/dbraw/zinc/94/97/95/555949795.db2.gz CKIQQPLEZHYIOT-UHFFFAOYSA-N 0 0 485.566 2.390 40 5 JEBBRN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)/C=C/C=C/OC ZINC000013029518 556223856 /nfs/dbraw/zinc/22/38/56/556223856.db2.gz UYPVFKVFAQWUEH-YOAPEUKQSA-N 0 0 492.532 2.457 40 5 JEBBRN O=c1[nH]c(C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2c1nnn2Cc1ccccc1 ZINC000013083241 556279511 /nfs/dbraw/zinc/27/95/11/556279511.db2.gz XTVBDATTZLYHRH-UHFFFAOYSA-N 0 0 495.521 2.452 40 5 JEBBRN O=[N+]([O-])c1cccc(S(=O)(=O)NCCCCCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000019074926 556327575 /nfs/dbraw/zinc/32/75/75/556327575.db2.gz ASRFGTUXURNYHS-UHFFFAOYSA-N 0 0 486.528 2.320 40 5 JEBBRN Cc1nccn1-c1ccc(CNC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 ZINC000030864644 556382956 /nfs/dbraw/zinc/38/29/56/556382956.db2.gz QWRBUMBTPGKOFU-UHFFFAOYSA-N 0 0 457.512 2.480 40 5 JEBBRN CS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000096520987 569740709 /nfs/dbraw/zinc/74/07/09/569740709.db2.gz YBDFJWLIOCLWAY-IUCAKERBSA-N 0 0 450.048 2.157 40 5 JEBBRN CC(=O)Oc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 ZINC000101590101 569801522 /nfs/dbraw/zinc/80/15/22/569801522.db2.gz KNNSJRMLLRFBFY-CGXNFDGLSA-N 0 0 474.429 2.117 40 5 JEBBRN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)CC(=O)N3)cc1 ZINC000040399920 569827029 /nfs/dbraw/zinc/82/70/29/569827029.db2.gz OVVAXRYWLXDZMJ-OAHLLOKOSA-N 0 0 450.411 2.495 40 5 JEBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(F)cc3)N3N=CC=C[C@H]23)C1O ZINC000103561828 569836223 /nfs/dbraw/zinc/83/62/23/569836223.db2.gz PRZYYZUUSIPASJ-NMLACTOBSA-N 0 0 464.409 2.339 40 5 JEBBRN Cc1ccccc1OCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000107717099 569857093 /nfs/dbraw/zinc/85/70/93/569857093.db2.gz QAFXOGCWCIZPPP-UHFFFAOYSA-N 0 0 499.593 2.342 40 5 JEBBRN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc2ccccc21 ZINC000138696055 569866215 /nfs/dbraw/zinc/86/62/15/569866215.db2.gz LNZWNAGQZVFLHI-QGZVFWFLSA-N 0 0 476.445 2.423 40 5 JEBBRN C[C@H](NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 ZINC000223884494 569926235 /nfs/dbraw/zinc/92/62/35/569926235.db2.gz NCGJGLPBCPVLFX-HNNXBMFYSA-N 0 0 483.568 2.422 40 5 JEBBRN CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224373171 569942424 /nfs/dbraw/zinc/94/24/24/569942424.db2.gz FQOLUEMKOTXFHM-FQEVSTJZSA-N 0 0 494.545 2.443 40 5 JEBBRN COc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1[N+](=O)[O-] ZINC000224405834 569943537 /nfs/dbraw/zinc/94/35/37/569943537.db2.gz AXBQNIAQLCUZRH-UHFFFAOYSA-N 0 0 493.538 2.352 40 5 JEBBRN O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000224432880 569944401 /nfs/dbraw/zinc/94/44/01/569944401.db2.gz VULKHLXWAYUUSF-UHFFFAOYSA-N 0 0 469.903 2.078 40 5 JEBBRN CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224657832 569952499 /nfs/dbraw/zinc/95/24/99/569952499.db2.gz JNHYGICLXBHNPZ-MRXNPFEDSA-N 0 0 494.545 2.442 40 5 JEBBRN Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O ZINC000224745706 569955796 /nfs/dbraw/zinc/95/57/96/569955796.db2.gz HNLDJUBXVQWHEM-SFHVURJKSA-N 0 0 490.582 2.206 40 5 JEBBRN CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000225276227 569987627 /nfs/dbraw/zinc/98/76/27/569987627.db2.gz PUGFNZUSIFWQSE-SJORKVTESA-N 0 0 463.512 2.404 40 5 JEBBRN CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)CC2=O)cc1 ZINC000408649987 569993417 /nfs/dbraw/zinc/99/34/17/569993417.db2.gz ABBICUIGWFDSKJ-OAHLLOKOSA-N 0 0 455.423 2.306 40 5 JEBBRN Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc1[N+](=O)[O-] ZINC000408662642 570001807 /nfs/dbraw/zinc/00/18/07/570001807.db2.gz XFMPHIZJOZYBMA-CQSZACIVSA-N 0 0 474.857 2.232 40 5 JEBBRN CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3OC)C2)cc1 ZINC000408665462 570003980 /nfs/dbraw/zinc/00/39/80/570003980.db2.gz FKMWPMCJTGQEEH-HNNXBMFYSA-N 0 0 485.449 2.315 40 5 JEBBRN COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3OC)C2)c(OC)c1 ZINC000408669747 570006710 /nfs/dbraw/zinc/00/67/10/570006710.db2.gz OFBDAGRDUSBRCH-ZDUSSCGKSA-N 0 0 473.438 2.155 40 5 JEBBRN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3ccccc3O)sc2=N[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000408729187 570028746 /nfs/dbraw/zinc/02/87/46/570028746.db2.gz AGTXCRJURBEGJJ-QWSHFYNQSA-N 0 0 455.448 2.114 40 5 JEBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408773410 570039463 /nfs/dbraw/zinc/03/94/63/570039463.db2.gz KMOBULURRITBFB-QWSHFYNQSA-N 0 0 457.439 2.439 40 5 JEBBRN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)sc2=N1 ZINC000409043176 570107958 /nfs/dbraw/zinc/10/79/58/570107958.db2.gz ZYVDGHSGJYROOU-KEBMYNNESA-N 0 0 493.497 2.435 40 5 JEBBRN Cn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)NCCc1ccccc1 ZINC000409131413 570140279 /nfs/dbraw/zinc/14/02/79/570140279.db2.gz JHLQQCATBRXWFE-UHFFFAOYSA-N 0 0 454.512 2.104 40 5 JEBBRN Cn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000409136623 570142615 /nfs/dbraw/zinc/14/26/15/570142615.db2.gz SCUYLIMYHRBHRQ-UHFFFAOYSA-N 0 0 471.455 2.292 40 5 JEBBRN CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ncccn2)n[nH]1 ZINC000409152719 570149643 /nfs/dbraw/zinc/14/96/43/570149643.db2.gz GCADNFFSOJHFEB-OAHLLOKOSA-N 0 0 456.488 2.361 40 5 JEBBRN COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)C1=O ZINC000408530314 570187667 /nfs/dbraw/zinc/18/76/67/570187667.db2.gz KEQNXTTVMMEEEV-NVMNQCDNSA-N 0 0 497.489 2.469 40 5 JEBBRN CCOC(=O)[C@H](NS(=O)(=O)c1ccc(Br)cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000003172758 194234400 /nfs/dbraw/zinc/23/44/00/194234400.db2.gz FRESPUHCKNXMDA-CVEARBPZSA-N 0 0 473.301 2.301 40 5 JEBBRN O=C(Nc1ccc([N+](=O)[O-])cc1N1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000020611808 195185846 /nfs/dbraw/zinc/18/58/46/195185846.db2.gz FZFBGDICPGSUHA-UHFFFAOYSA-N 0 0 457.443 2.429 40 5 JEBBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(c3ccccc3)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020675036 195199696 /nfs/dbraw/zinc/19/96/96/195199696.db2.gz NJZJNBQDRBKWGL-VQTJNVASSA-N 0 0 451.483 2.123 40 5 JEBBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020801044 195226754 /nfs/dbraw/zinc/22/67/54/195226754.db2.gz HCZKSVPJXWSCJK-LEWJYISDSA-N 0 0 481.509 2.132 40 5 JEBBRN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020801261 195226762 /nfs/dbraw/zinc/22/67/62/195226762.db2.gz AWLIUSGNSRAQME-NHCUHLMSSA-N 0 0 481.509 2.132 40 5 JEBBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020801264 195226857 /nfs/dbraw/zinc/22/68/57/195226857.db2.gz AWLIUSGNSRAQME-LEWJYISDSA-N 0 0 481.509 2.132 40 5 JEBBRN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000103524874 130641538 /nfs/dbraw/zinc/64/15/38/130641538.db2.gz ZVFROKXNWICPMR-YRXWBPOGSA-N 0 0 461.390 2.100 40 5 JEBBRN COC(=O)C1=C2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@]2(c2cccc([N+](=O)[O-])c2)NN1 ZINC000016189686 522900949 /nfs/dbraw/zinc/90/09/49/522900949.db2.gz SUGNKSZEZJKGFE-IFXJQAMLSA-N 0 0 463.233 2.419 40 5 JEBBRN O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(I)cn1 ZINC000016429258 526966659 /nfs/dbraw/zinc/96/66/59/526966659.db2.gz ALMJBLWESYXCOE-UHFFFAOYSA-N 0 0 458.237 2.486 40 5 JEBBRN Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-] ZINC000008898128 554788452 /nfs/dbraw/zinc/78/84/52/554788452.db2.gz MTTCXRCJFOHWFC-UHFFFAOYSA-N 0 0 477.568 2.112 40 5 JEBBRN CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2C1 ZINC000009266097 555042513 /nfs/dbraw/zinc/04/25/13/555042513.db2.gz JEFMTKKVFZBMIY-SJZFEPBNSA-N 0 0 472.498 2.162 40 5 JEBBRN COc1ccc(C(=O)C2=C3C(O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@H]3CCCN23)cc1 ZINC000009353317 555117880 /nfs/dbraw/zinc/11/78/80/555117880.db2.gz YXFPVVIKZVIGCR-RZXSNQJFSA-N 0 0 465.462 2.447 40 5 JEBBRN CC(=O)Oc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 ZINC000009354452 555118344 /nfs/dbraw/zinc/11/83/44/555118344.db2.gz IPINFAOGAXNGBR-CGXNFDGLSA-N 0 0 474.429 2.117 40 5 JEBBRN CN(C)S(=O)(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1 ZINC000013632945 555542780 /nfs/dbraw/zinc/54/27/80/555542780.db2.gz NVERNIXLYQEWGZ-UHFFFAOYSA-N 0 0 491.614 2.222 40 5 JEBBRN COc1ccccc1N1CCN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)CC1 ZINC000010315360 555682330 /nfs/dbraw/zinc/68/23/30/555682330.db2.gz LSRLJVWYOREZAV-UHFFFAOYSA-N 0 0 462.528 2.027 40 5 JEBBRN Cc1c(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cccc1[N+](=O)[O-] ZINC000014277200 555785516 /nfs/dbraw/zinc/78/55/16/555785516.db2.gz MIZSQBHWJONERF-UHFFFAOYSA-N 0 0 477.568 2.112 40 5 JEBBRN CC(=O)N[C@H](Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013084741 556282253 /nfs/dbraw/zinc/28/22/53/556282253.db2.gz 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NDUQKTWFNDNHNA-XLNTUCKNSA-N 0 0 491.416 2.109 40 5 JEBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3OC)C2)c1 ZINC000138952366 569866708 /nfs/dbraw/zinc/86/67/08/569866708.db2.gz YYOPVUYOGDOHGM-LBPRGKRZSA-N 0 0 488.409 2.055 40 5 JEBBRN CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000223224112 569904013 /nfs/dbraw/zinc/90/40/13/569904013.db2.gz SFAFVYBTNDHMRJ-LJQANCHMSA-N 0 0 494.545 2.362 40 5 JEBBRN CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000223532103 569914828 /nfs/dbraw/zinc/91/48/28/569914828.db2.gz RIWVBJAATYYWAZ-QGZVFWFLSA-N 0 0 476.555 2.223 40 5 JEBBRN CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223570925 569916425 /nfs/dbraw/zinc/91/64/25/569916425.db2.gz UMCBBRMOKOINIJ-KRWDZBQOSA-N 0 0 476.555 2.223 40 5 JEBBRN CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223659616 569919315 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