smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(/C=C/[N+](=O)[O-])c([N+](=O)[O-])c(C)c(OCc2ccccc2)c1OCc1ccccc1 ZINC000022001071 525519429 /nfs/dbraw/zinc/51/94/29/525519429.db2.gz IEIFMIIOHDSQGR-BUHFOSPRSA-N 0 0 434.448 5.617 10 5 IKBERN Cc1nc(NC(=O)CCc2ccc(-c3ccccc3)o2)sc1Cc1ccc([N+](=O)[O-])cc1 ZINC000036639800 526976275 /nfs/dbraw/zinc/97/62/75/526976275.db2.gz UKVXNMJIROJHCH-UHFFFAOYSA-N 0 0 447.516 5.782 10 5 IKBERN Cc1nc(NC(=O)c2ccc(COc3ccccc3)o2)sc1Cc1cccc([N+](=O)[O-])c1 ZINC000036639912 526992223 /nfs/dbraw/zinc/99/22/23/526992223.db2.gz OYLRASOWSPUMHZ-UHFFFAOYSA-N 0 0 449.488 5.375 10 5 IKBERN c1cc2ccc3cc(COCc4cc5ccc6cccc7ccc(c4)c5c67)cc4ccc(c1)c2c34 ZINC000038600495 557587809 /nfs/dbraw/zinc/58/78/09/557587809.db2.gz RKYRTDVMXKQOJG-UHFFFAOYSA-N 0 0 446.549 9.198 10 5 in-vitro IKBERN O=[N+]([O-])c1cc(CN(Cc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)ccc1Cl ZINC000087493486 568801491 /nfs/dbraw/zinc/80/14/91/568801491.db2.gz WGZYRGKTAGLKRW-UHFFFAOYSA-N 0 0 432.263 6.017 10 5 IKBERN O=[N+]([O-])c1ccc(N=P(Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000017729802 569256946 /nfs/dbraw/zinc/25/69/46/569256946.db2.gz UWBNWQGHWOQKLG-UHFFFAOYSA-N 0 0 440.483 8.028 10 5 IKBERN Cc1ccccc1C(=O)Nc1cc2nc3ccccc3nc2cc1NC(=O)c1ccccc1C ZINC000048524478 569257980 /nfs/dbraw/zinc/25/79/80/569257980.db2.gz CKRLEBVLAOUIMQ-UHFFFAOYSA-N 0 0 446.510 5.904 10 5 IKBERN COC(=O)c1c2ccc3c4ccccc4ccc3n2c(C(=O)c2cccs2)c1C(=O)OC ZINC000001096754 569259093 /nfs/dbraw/zinc/25/90/93/569259093.db2.gz BVAITVNPOCRBFN-UHFFFAOYSA-N 0 0 443.480 5.111 10 5 IKBERN O=[N+]([O-])c1cc(Oc2ccc(Cl)cc2)cc(Oc2ccc3c(c2)oc2ccccc23)c1 ZINC000003038207 569437985 /nfs/dbraw/zinc/43/79/85/569437985.db2.gz MEBQXSFGMOMWEL-UHFFFAOYSA-N 0 0 431.831 7.732 10 5 IKBERN Cc1nc2ccccc2c2c(NC(=O)CCc3nc(-c4ccco4)no3)c3ccccc3n21 ZINC000012740798 527160240 /nfs/dbraw/zinc/16/02/40/527160240.db2.gz RWDHHUCTJVZAEF-UHFFFAOYSA-N 0 0 437.459 5.163 10 5 IKBERN O=[N+]([O-])c1ccc(CN(CC2(c3ccccc3)CCCC2)C(=S)Nc2ccccc2)cc1 ZINC000020509793 527347033 /nfs/dbraw/zinc/34/70/33/527347033.db2.gz OGHBKKRKASNZIK-UHFFFAOYSA-N 0 0 445.588 6.306 10 5 IKBERN CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)c(C(C)C)c1 ZINC000058901190 563146055 /nfs/dbraw/zinc/14/60/55/563146055.db2.gz ZJJWMJIJZTZBIU-UHFFFAOYSA-N 0 0 429.542 5.552 10 5 IKBERN O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1 ZINC000059170336 563146322 /nfs/dbraw/zinc/14/63/22/563146322.db2.gz LRBXFAJQBGFSJM-UHFFFAOYSA-N 0 0 429.354 5.118 10 5 IKBERN O=C(c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccccc3)cc12)c1ccccc1 ZINC000032107237 569257503 /nfs/dbraw/zinc/25/75/03/569257503.db2.gz NDZBHQSNSCNHKX-UHFFFAOYSA-N 0 0 447.450 5.372 10 5 IKBERN Cc1nc(NC(=O)c2cc3cc(Cl)ccc3o2)sc1Cc1ccc([N+](=O)[O-])cc1 ZINC000036639782 526992261 /nfs/dbraw/zinc/99/22/61/526992261.db2.gz BHMMNKCJZJMORX-UHFFFAOYSA-N 0 0 427.869 5.602 10 5 IKBERN Cc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000027533573 557264502 /nfs/dbraw/zinc/26/45/02/557264502.db2.gz MXBOLUFTIZZGME-UHFFFAOYSA-N 0 0 448.522 5.681 10 5 IKBERN O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020979776 563025180 /nfs/dbraw/zinc/02/51/80/563025180.db2.gz SNRJZCRBYCBZFD-UHFFFAOYSA-N 0 0 442.258 5.886 10 5 IKBERN O=C(Cn1c2c(sc1=Nc1ccc(Cl)cc1)CCCC2)c1ccccc1[N+](=O)[O-] ZINC000198717437 569209372 /nfs/dbraw/zinc/20/93/72/569209372.db2.gz SWGCHLVBUVNRAJ-LNVKXUELSA-N 0 0 427.913 5.105 10 5 IKBERN O=[N+]([O-])c1ccc([C@@H]2CC(c3nc4ccccc4n3Cc3ccc(Cl)cc3)=NN2)cc1 ZINC000048547413 569258310 /nfs/dbraw/zinc/25/83/10/569258310.db2.gz ASNNUFWUCFIBOP-FQEVSTJZSA-N 0 0 431.883 5.085 10 5 IKBERN CC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000096290055 569390754 /nfs/dbraw/zinc/39/07/54/569390754.db2.gz VOAKUQUGMYJISO-UHFFFAOYSA-N 0 0 440.931 5.788 10 5 IKBERN Cc1ccc(N=c2oc3ccc4ccccc4c3cc2-c2nc3ccccc3s2)cc1C ZINC000245297209 569502448 /nfs/dbraw/zinc/50/24/48/569502448.db2.gz QGPDYVYNZIXPKE-UHFFFAOYSA-N 0 0 432.548 7.712 10 5 IKBERN c1sc(-c2cc3c(ccc4ccccc43)o/c2=N/c2ccccc2)nc1-c1ccccc1 ZINC000012556106 526628768 /nfs/dbraw/zinc/62/87/68/526628768.db2.gz AOAZUEYXUNCFMI-ORIPQNMZSA-N 0 0 430.532 7.609 10 5 IKBERN Cc1nc(NC(=O)CCc2ccc(-c3ccccc3)o2)sc1Cc1cccc([N+](=O)[O-])c1 ZINC000036639799 526976454 /nfs/dbraw/zinc/97/64/54/526976454.db2.gz TWBNRPJGCNIGIR-UHFFFAOYSA-N 0 0 447.516 5.782 10 5 IKBERN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NC1CC1 ZINC000035872522 527098967 /nfs/dbraw/zinc/09/89/67/527098967.db2.gz SFUYPDUORAZHRI-HSZRJFAPSA-N 0 0 439.515 5.398 10 5 IKBERN CCOC(=O)c1ccc2[nH]c3c(cc4c5cc(C(=O)OCC)ccc5[nH]c4c3OC)c2c1 ZINC000003819468 562938751 /nfs/dbraw/zinc/93/87/51/562938751.db2.gz BMTPVPNVQOYGAP-UHFFFAOYSA-N 0 0 430.460 5.318 10 5 IKBERN CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc32)n(-c2cccc([N+](=O)[O-])c2)n1 ZINC000045289375 563128645 /nfs/dbraw/zinc/12/86/45/563128645.db2.gz GYFKBVBCLVBDJM-UHFFFAOYSA-N 0 0 429.480 5.875 10 5 IKBERN Cc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Cc1csc2ccc(Cl)cc12 ZINC000001040607 568653730 /nfs/dbraw/zinc/65/37/30/568653730.db2.gz WPNABFWOEPWQOK-UHFFFAOYSA-N 0 0 425.897 5.556 10 5 IKBERN COc1cccc([C@H]2c3cccn3CCCN2Cc2cc([N+](=O)[O-])ccc2Cl)c1OC ZINC000036347964 569081697 /nfs/dbraw/zinc/08/16/97/569081697.db2.gz SENPVJXLKMJZFR-QFIPXVFZSA-N 0 0 441.915 5.062 10 5 IKBERN O=[N+]([O-])c1ccc([C@H]2CC(c3nc4ccccc4n3Cc3ccc(Cl)cc3)=NN2)cc1 ZINC000048547415 569258272 /nfs/dbraw/zinc/25/82/72/569258272.db2.gz ASNNUFWUCFIBOP-HXUWFJFHSA-N 0 0 431.883 5.085 10 5 IKBERN O=C(Nc1ccc(F)c(F)c1)c1ccc(N2CCCC[C@@H]2c2cccnc2)c([N+](=O)[O-])c1 ZINC000020663187 527196035 /nfs/dbraw/zinc/19/60/35/527196035.db2.gz LBANUPVZJKQJMO-HXUWFJFHSA-N 0 0 438.434 5.252 10 5 IKBERN CC(=O)c1cccc(NC(=O)c2ccc(N3CCCC[C@@H]3c3cccnc3)c([N+](=O)[O-])c2)c1 ZINC000020663179 518444384 /nfs/dbraw/zinc/44/43/84/518444384.db2.gz OAJYYAVVDFUVQE-JOCHJYFZSA-N 0 0 444.491 5.176 10 5 IKBERN Cc1nc(NC(=O)c2cc3cc(Cl)ccc3o2)sc1Cc1cccc([N+](=O)[O-])c1 ZINC000036639781 526992639 /nfs/dbraw/zinc/99/26/39/526992639.db2.gz OCWFFHYHKFQYGA-UHFFFAOYSA-N 0 0 427.869 5.602 10 5 IKBERN O=C(Nc1ccc(F)c(F)c1)c1ccc(N2CCCC[C@H]2c2cccnc2)c([N+](=O)[O-])c1 ZINC000020663189 527195312 /nfs/dbraw/zinc/19/53/12/527195312.db2.gz LBANUPVZJKQJMO-FQEVSTJZSA-N 0 0 438.434 5.252 10 5 IKBERN O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2CCc2ccccc2)c1 ZINC000012559645 527381149 /nfs/dbraw/zinc/38/11/49/527381149.db2.gz WOYXVCYYSNZHQP-BZZOAKBMSA-N 0 0 435.936 6.253 10 5 IKBERN Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(-c2nc3ccccc3s2)c1O ZINC000030829525 563083135 /nfs/dbraw/zinc/08/31/35/563083135.db2.gz AJXSRPLWXPZCBF-UHFFFAOYSA-N 0 0 439.880 5.791 10 5 IKBERN Cc1cc(C(=O)c2ccc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])c2)ccc1Br ZINC000642881945 569208146 /nfs/dbraw/zinc/20/81/46/569208146.db2.gz IWYHJINWRWCUIW-UHFFFAOYSA-N 0 0 435.274 5.244 10 5 IKBERN O=c1oc2c(Br)cc([N+](=O)[O-])cc2cc1-c1nc(-c2ccccc2)cs1 ZINC000027474187 569214160 /nfs/dbraw/zinc/21/41/60/569214160.db2.gz QUUXFGUXZCTRQM-UHFFFAOYSA-N 0 0 429.251 5.254 10 5 IKBERN CC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2c3ccccc3n(Cc3ccccc3)c12 ZINC000048523621 569258001 /nfs/dbraw/zinc/25/80/01/569258001.db2.gz BVUYDXAVRKAPKR-UHFFFAOYSA-N 0 0 437.455 5.284 10 5 IKBERN Cc1nc(NC(=O)c2ccc(COc3ccccc3)o2)sc1Cc1ccc([N+](=O)[O-])cc1 ZINC000036639913 526992569 /nfs/dbraw/zinc/99/25/69/526992569.db2.gz LQIFLBNUCGKMOV-UHFFFAOYSA-N 0 0 449.488 5.375 10 5 IKBERN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NC1CC1 ZINC000035872521 527151158 /nfs/dbraw/zinc/15/11/58/527151158.db2.gz SFUYPDUORAZHRI-QHCPKHFHSA-N 0 0 439.515 5.398 10 5 IKBERN CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc([N+](=O)[O-])c2)n1 ZINC000000589120 562918345 /nfs/dbraw/zinc/91/83/45/562918345.db2.gz KXQRNZIJVGMDMI-UHFFFAOYSA-N 0 0 448.310 6.029 10 5 IKBERN CC(=O)c1cccc(NC(=O)c2ccc(N3CCCC[C@H]3c3cccnc3)c([N+](=O)[O-])c2)c1 ZINC000020663181 518444065 /nfs/dbraw/zinc/44/40/65/518444065.db2.gz OAJYYAVVDFUVQE-QFIPXVFZSA-N 0 0 444.491 5.176 10 5 IKBERN Cn1c2ccc3ccccc3c2c(=O)c2cc3c(cc21)c(=O)c1c2ccccc2ccc1n3C ZINC000022007975 527106404 /nfs/dbraw/zinc/10/64/04/527106404.db2.gz LECGTIVIVSXBPX-UHFFFAOYSA-N 0 0 440.502 6.003 10 5 IKBERN O=[N+]([O-])c1cccc(-c2csc(-c3cccc(Cn4cnc(Cl)c4Cl)c3)n2)c1 ZINC000002151055 527381734 /nfs/dbraw/zinc/38/17/34/527381734.db2.gz LUSFOINEWBUOFI-UHFFFAOYSA-N 0 0 431.304 5.937 10 5 IKBERN O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000058867516 563146071 /nfs/dbraw/zinc/14/60/71/563146071.db2.gz KKTLUCNIUZSPTQ-UHFFFAOYSA-N 0 0 429.354 5.118 10 5 IKBERN COc1cccc([C@@H]2c3cccn3CCCN2Cc2cc([N+](=O)[O-])ccc2Cl)c1OC ZINC000036347963 569081684 /nfs/dbraw/zinc/08/16/84/569081684.db2.gz SENPVJXLKMJZFR-JOCHJYFZSA-N 0 0 441.915 5.062 10 5 IKBERN N=c1oc2ccc3ccccc3c2cc1-c1nc(-c2cccc(Br)c2)cs1 ZINC000048524149 569257979 /nfs/dbraw/zinc/25/79/79/569257979.db2.gz QHIZINGKFNOQNL-UHFFFAOYSA-N 0 0 433.330 6.618 10 5 IKBERN COc1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1OCc1ccccc1 ZINC000048524451 569257993 /nfs/dbraw/zinc/25/79/93/569257993.db2.gz PPMXYLORBTYKPY-UHFFFAOYSA-N 0 0 432.483 5.914 10 5 IKBERN O=C(/C=C/c1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C1CCCCC1 ZINC000096277915 569388981 /nfs/dbraw/zinc/38/89/81/569388981.db2.gz CTSJUGAFLGJOEM-LFIBNONCSA-N 0 0 446.507 5.062 10 5 IKBERN