smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000008399971 553002904 /nfs/dbraw/zinc/00/29/04/553002904.db2.gz GTELUAKDXTWIIO-LXYLXTGBSA-N 1 0 686.585 3.238 50 5 KGBARO CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000008399972 553002842 /nfs/dbraw/zinc/00/28/42/553002842.db2.gz GTELUAKDXTWIIO-XGLZOBASSA-N 1 0 686.585 3.238 50 5 KGBARO CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000008399983 553002910 /nfs/dbraw/zinc/00/29/10/553002910.db2.gz YDBKMSICAJUUMT-OWXSRONMSA-N 1 0 582.082 3.112 50 5 KGBARO CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000008399984 553002876 /nfs/dbraw/zinc/00/28/76/553002876.db2.gz YDBKMSICAJUUMT-ZMIGGIFCSA-N 1 0 582.082 3.112 50 5 KGBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000008400033 553003117 /nfs/dbraw/zinc/00/31/17/553003117.db2.gz GZDRWEXOWGLHGV-URFJJRPFSA-N 1 0 653.717 3.324 50 5 KGBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000008400034 553003190 /nfs/dbraw/zinc/00/31/90/553003190.db2.gz GZDRWEXOWGLHGV-SVXDAGRPSA-N 1 0 653.717 3.324 50 5 KGBARO O=C(NCCCN1CC[NH+](CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1cc([N+](=O)[O-])ccc1Cl ZINC000008444391 553050252 /nfs/dbraw/zinc/05/02/52/553050252.db2.gz HVUIGOGGTRASFW-UHFFFAOYSA-N 1 0 567.430 3.367 50 5 KGBARO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000009908039 553316563 /nfs/dbraw/zinc/31/65/63/553316563.db2.gz PGKCBTSBVQMNHU-UHFFFAOYSA-N 1 0 511.579 3.002 50 5 KGBARO O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C(=O)N1Cc1ccccc1 ZINC000012376422 553361467 /nfs/dbraw/zinc/36/14/67/553361467.db2.gz PMHUSQCCAAKWHS-ABYGYWHVSA-N 1 0 525.565 3.107 50 5 KGBARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc([N+](=O)[O-])s2)CC1 ZINC000012521912 553382821 /nfs/dbraw/zinc/38/28/21/553382821.db2.gz GWJHLZXQYPOHGU-UHFFFAOYSA-N 1 0 507.638 3.225 50 5 KGBARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(C)c2[N+](=O)[O-])CC1 ZINC000012522677 553382995 /nfs/dbraw/zinc/38/29/95/553382995.db2.gz QLJHFGUQHXBHPF-UHFFFAOYSA-N 1 0 515.636 3.472 50 5 KGBARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000012633813 553406157 /nfs/dbraw/zinc/40/61/57/553406157.db2.gz YKMPOFPEVXKBFU-UHFFFAOYSA-N 1 0 503.625 3.328 50 5 KGBARO O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1Cc1ccccc1 ZINC000015021606 553526713 /nfs/dbraw/zinc/52/67/13/553526713.db2.gz PMHUSQCCAAKWHS-IRPSRAIASA-N 1 0 525.565 3.107 50 5 KGBARO O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1Cc1ccccc1 ZINC000015021609 553526705 /nfs/dbraw/zinc/52/67/05/553526705.db2.gz PMHUSQCCAAKWHS-VAVYLYDRSA-N 1 0 525.565 3.107 50 5 KGBARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000015972793 553547806 /nfs/dbraw/zinc/54/78/06/553547806.db2.gz LGASVEHONPBZMB-IMBSWCNGSA-N 1 0 507.506 3.244 50 5 KGBARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000015972795 553547795 /nfs/dbraw/zinc/54/77/95/553547795.db2.gz LGASVEHONPBZMB-NLJXWPIHSA-N 1 0 507.506 3.244 50 5 KGBARO O=C1Nc2ccccc2[C@@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000015972797 553547822 /nfs/dbraw/zinc/54/78/22/553547822.db2.gz LGASVEHONPBZMB-DFIMXKNXSA-N 1 0 507.506 3.244 50 5 KGBARO O=C1Nc2ccccc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000015972799 553547824 /nfs/dbraw/zinc/54/78/24/553547824.db2.gz LGASVEHONPBZMB-QUIZSENMSA-N 1 0 507.506 3.244 50 5 KGBARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)Cn4nc([N+](=O)[O-])c(Br)c4C)ccc3n2)CC1 ZINC000020108675 553691364 /nfs/dbraw/zinc/69/13/64/553691364.db2.gz QKHVZQIRJQHXFI-UHFFFAOYSA-N 1 0 516.400 3.499 50 5 KGBARO CCOC(=O)N1CCC([NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2cc(OC)cc(OC)c2)CC1 ZINC000020154987 553598917 /nfs/dbraw/zinc/59/89/17/553598917.db2.gz JKLAMQUFOCOODZ-UHFFFAOYSA-N 1 0 529.550 3.013 50 5 KGBARO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]Cc2ccc3c(c2)OCO3)c(OC)c1 ZINC000020155036 553598971 /nfs/dbraw/zinc/59/89/71/553598971.db2.gz VQENWGDLPQSZBD-UHFFFAOYSA-N 1 0 508.487 3.321 50 5 KGBARO COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]Cc2ccc3c(c2)OCO3)cc(OC)c1 ZINC000020155039 553598925 /nfs/dbraw/zinc/59/89/25/553598925.db2.gz ATBJQJUCYBKYJX-UHFFFAOYSA-N 1 0 508.487 3.321 50 5 KGBARO CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]Cc2ccc3c(c2)OCO3)cc1 ZINC000020155044 553598961 /nfs/dbraw/zinc/59/89/61/553598961.db2.gz OBIKCKOVPXGQPC-UHFFFAOYSA-N 1 0 520.498 3.481 50 5 KGBARO Cn1c(CC[NH+]2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020533602 553670927 /nfs/dbraw/zinc/67/09/27/553670927.db2.gz AVPCCSOPUUKTNW-UHFFFAOYSA-N 1 0 515.574 3.259 50 5 KGBARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000023042590 553768806 /nfs/dbraw/zinc/76/88/06/553768806.db2.gz AWFDRUFYHIZQBR-UHFFFAOYSA-N 1 0 501.609 3.164 50 5 KGBARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000029748936 553850435 /nfs/dbraw/zinc/85/04/35/553850435.db2.gz GBPRJHACGOCNBN-UHFFFAOYSA-N 1 0 545.644 3.271 50 5 KGBARO COc1ccc(CC[NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc3c(c2)OCCO3)cc1OC ZINC000029749976 553853218 /nfs/dbraw/zinc/85/32/18/553853218.db2.gz HQKXTWWSAQRSOC-UHFFFAOYSA-N 1 0 536.541 3.406 50 5 KGBARO Cc1ccc(C(=O)N2CCc3nc(N4CC[NH+](C5CCCCC5)CC4)nc(N(C)C)c3C2)cc1[N+](=O)[O-] ZINC000034756347 553999234 /nfs/dbraw/zinc/99/92/34/553999234.db2.gz LNRUDILVOOHNPD-UHFFFAOYSA-N 1 0 507.639 3.412 50 5 KGBARO COCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034831277 554017029 /nfs/dbraw/zinc/01/70/29/554017029.db2.gz ZAFSDOJWBZSRKQ-UHFFFAOYSA-N 1 0 510.570 3.269 50 5 KGBARO O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000035870426 554085400 /nfs/dbraw/zinc/08/54/00/554085400.db2.gz GOOATWMDNKSDBC-BDYUSTAISA-N 1 0 501.587 3.091 50 5 KGBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2C1 ZINC000035894576 554091807 /nfs/dbraw/zinc/09/18/07/554091807.db2.gz ARPCYYCBRSQDMB-GMAHTHKFSA-N 1 0 503.525 3.255 50 5 KGBARO Cc1ccccc1OC[C@H](O)C[NH+](C[C@H](O)c1ccc([N+](=O)[O-])cc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000040156588 554282491 /nfs/dbraw/zinc/28/24/91/554282491.db2.gz OTNRKAVNOJELSV-DSITVLBTSA-N 1 0 511.531 3.320 50 5 KGBARO Cc1ccccc1OC[C@@H](O)C[NH+](C[C@H](O)c1ccc([N+](=O)[O-])cc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000040156589 554282539 /nfs/dbraw/zinc/28/25/39/554282539.db2.gz OTNRKAVNOJELSV-SDHOMARFSA-N 1 0 511.531 3.320 50 5 KGBARO Cc1ccccc1OC[C@H](O)C[N@H+](C[C@H](O)c1ccc([N+](=O)[O-])cc1)C[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000040156590 554282464 /nfs/dbraw/zinc/28/24/64/554282464.db2.gz OTNRKAVNOJELSV-SDHSZQHLSA-N 1 0 511.531 3.320 50 5 KGBARO O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000055214884 554350722 /nfs/dbraw/zinc/35/07/22/554350722.db2.gz LGEQGKDQXUSCLJ-UHFFFAOYSA-N 1 0 521.643 3.428 50 5 KGBARO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CC[NH+](Cc5ccccc5)CC4)c3)CC2)cc1 ZINC000059616806 554412985 /nfs/dbraw/zinc/41/29/85/554412985.db2.gz GGXHBVSUSIMVKI-UHFFFAOYSA-N 1 0 578.695 3.386 50 5 KGBARO CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C(c4ccccc4)c4ccccc4)C[C@@H]32)C1=O ZINC000097955877 553834976 /nfs/dbraw/zinc/83/49/76/553834976.db2.gz IYGIDKBXBKOEFF-RUZDIDTESA-N 1 0 539.592 3.468 50 5 KGBARO CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C(c4ccccc4)c4ccccc4)C[C@H]32)C1=O ZINC000097955878 553834905 /nfs/dbraw/zinc/83/49/05/553834905.db2.gz IYGIDKBXBKOEFF-VWLOTQADSA-N 1 0 539.592 3.468 50 5 KGBARO Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3nc(N4CCC[N@@H+](C)CC4)ccc3c2=O)cn1 ZINC000100015134 554181307 /nfs/dbraw/zinc/18/13/07/554181307.db2.gz XGPBJCHFROADCK-UHFFFAOYSA-N 1 0 513.627 3.233 50 5 in-vivo KGBARO C[NH+](C)CCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000100136211 554226943 /nfs/dbraw/zinc/22/69/43/554226943.db2.gz OWUDLCXTOJZAKA-UHFFFAOYSA-N 1 0 573.632 3.193 50 5 KGBARO O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000100393932 554367981 /nfs/dbraw/zinc/36/79/81/554367981.db2.gz FMPBWXPFMBQSRS-UHFFFAOYSA-N 1 0 566.640 3.336 50 5 KGBARO CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000100747335 554465550 /nfs/dbraw/zinc/46/55/50/554465550.db2.gz OZYOCIYQLMGCRC-OGRZUZBBSA-N 1 0 593.731 3.180 50 5 KGBARO CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000100747339 554465612 /nfs/dbraw/zinc/46/56/12/554465612.db2.gz OZYOCIYQLMGCRC-ASSGYOTOSA-N 1 0 593.731 3.180 50 5 KGBARO CCN(C(C)=O)c1nc(C[N+]2(Cc3csc(N(CC)C(C)=O)n3)CCc3c(ncn3C)C2)cs1 ZINC000101112668 554642103 /nfs/dbraw/zinc/64/21/03/554642103.db2.gz GLUWWIZNMXALBA-UHFFFAOYSA-N 1 0 502.690 3.352 50 5 KGBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000101275687 554702963 /nfs/dbraw/zinc/70/29/63/554702963.db2.gz WQMCHSNDTJUYGO-PXMCIRSJSA-N 1 0 537.532 3.252 50 5 KGBARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000101392620 554755957 /nfs/dbraw/zinc/75/59/57/554755957.db2.gz ILDAYPHPBURGQG-CPBHOCDRSA-N 1 0 564.558 3.202 50 5 KGBARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000101392623 554755984 /nfs/dbraw/zinc/75/59/84/554755984.db2.gz ILDAYPHPBURGQG-YTEUAAESSA-N 1 0 564.558 3.202 50 5 KGBARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000101392627 554755988 /nfs/dbraw/zinc/75/59/88/554755988.db2.gz ILDAYPHPBURGQG-YRIIQKNPSA-N 1 0 564.558 3.202 50 5 KGBARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000101392631 554756015 /nfs/dbraw/zinc/75/60/15/554756015.db2.gz ILDAYPHPBURGQG-TUAOVVRQSA-N 1 0 564.558 3.202 50 5 KGBARO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101469543 554781315 /nfs/dbraw/zinc/78/13/15/554781315.db2.gz JEBIMBIDHFBNFA-FJRSXGRASA-N 1 0 533.544 3.443 50 5 KGBARO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101469547 554781435 /nfs/dbraw/zinc/78/14/35/554781435.db2.gz JEBIMBIDHFBNFA-ZXPXOXBPSA-N 1 0 533.544 3.443 50 5 KGBARO C[NH+]1CCN(CCCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000102132464 554886654 /nfs/dbraw/zinc/88/66/54/554886654.db2.gz JHMWDAFJXVBZRM-UHFFFAOYSA-N 1 0 555.680 3.262 50 5 KGBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000102896194 555136051 /nfs/dbraw/zinc/13/60/51/555136051.db2.gz WQMCHSNDTJUYGO-CVRJGYJLSA-N 1 0 537.532 3.252 50 5 KGBARO O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C(=O)N1Cc1ccccc1 ZINC000103024410 555214835 /nfs/dbraw/zinc/21/48/35/555214835.db2.gz PMHUSQCCAAKWHS-SVEHJYQDSA-N 1 0 525.565 3.107 50 5 KGBARO CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(Cl)cc4)C[C@H]23)CC1 ZINC000103051521 555233913 /nfs/dbraw/zinc/23/39/13/555233913.db2.gz QEBSISWVCBIRIE-ILBGXUMGSA-N 1 0 542.036 3.412 50 5 KGBARO CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(Cl)cc4)C[C@H]23)CC1 ZINC000103051523 555233904 /nfs/dbraw/zinc/23/39/04/555233904.db2.gz QEBSISWVCBIRIE-UKILVPOCSA-N 1 0 542.036 3.412 50 5 KGBARO CC[NH+]1CCN(c2c(CN(CCOC)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000103098254 555275516 /nfs/dbraw/zinc/27/55/16/555275516.db2.gz NXSQHLTZANCQIR-UHFFFAOYSA-N 1 0 560.652 3.207 50 5 KGBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2C1 ZINC000104919767 571387713 /nfs/dbraw/zinc/38/77/13/571387713.db2.gz ARPCYYCBRSQDMB-GGAORHGYSA-N 1 0 503.525 3.255 50 5 KGBARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000138014931 571450930 /nfs/dbraw/zinc/45/09/30/571450930.db2.gz LGASVEHONPBZMB-KVOKEACQSA-N 1 0 507.506 3.244 50 5 KGBARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000138015034 571450898 /nfs/dbraw/zinc/45/08/98/571450898.db2.gz LGASVEHONPBZMB-GOIZPCHYSA-N 1 0 507.506 3.244 50 5 KGBARO O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000169677255 571554797 /nfs/dbraw/zinc/55/47/97/571554797.db2.gz GOOATWMDNKSDBC-VPUSJEBWSA-N 1 0 501.587 3.091 50 5 KGBARO CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(Cl)cc4)C[C@@H]23)CC1 ZINC000169677531 571555152 /nfs/dbraw/zinc/55/51/52/571555152.db2.gz QEBSISWVCBIRIE-NOZRDPDXSA-N 1 0 542.036 3.412 50 5 KGBARO CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(Cl)cc4)C[C@@H]23)CC1 ZINC000169677532 571554998 /nfs/dbraw/zinc/55/49/98/571554998.db2.gz QEBSISWVCBIRIE-ZCYQVOJMSA-N 1 0 542.036 3.412 50 5 KGBARO Cc1ccccc1OC[C@H](O)C[NH+](C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000195529441 571563483 /nfs/dbraw/zinc/56/34/83/571563483.db2.gz OTNRKAVNOJELSV-UBFVSLLYSA-N 1 0 511.531 3.320 50 5 KGBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226890653 572144614 /nfs/dbraw/zinc/14/46/14/572144614.db2.gz WXISZQRTXDFNMX-NVNPJPSRSA-N 1 0 549.543 3.143 50 5 KGBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226896319 572144538 /nfs/dbraw/zinc/14/45/38/572144538.db2.gz CWAFBVSSLNKRAU-LKYDWOEASA-N 1 0 549.543 3.143 50 5 KGBARO O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226939334 572146245 /nfs/dbraw/zinc/14/62/45/572146245.db2.gz JKKVNHRVSMWZCJ-MVPDCNEZSA-N 1 0 519.517 3.135 50 5 KGBARO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000229848239 572160775 /nfs/dbraw/zinc/16/07/75/572160775.db2.gz JEBIMBIDHFBNFA-INVAMZEASA-N 1 0 533.544 3.443 50 5 KGBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000245247584 572221215 /nfs/dbraw/zinc/22/12/15/572221215.db2.gz WQMCHSNDTJUYGO-FZYNUTEISA-N 1 0 537.532 3.252 50 5 KGBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000245247585 572221231 /nfs/dbraw/zinc/22/12/31/572221231.db2.gz WQMCHSNDTJUYGO-LGZHOBANSA-N 1 0 537.532 3.252 50 5 KGBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@H]2C1 ZINC000247720859 572243786 /nfs/dbraw/zinc/24/37/86/572243786.db2.gz ARPCYYCBRSQDMB-FYYLOGMGSA-N 1 0 503.525 3.255 50 5 KGBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@H]2C1 ZINC000247721466 572243851 /nfs/dbraw/zinc/24/38/51/572243851.db2.gz ARPCYYCBRSQDMB-JTHBVZDNSA-N 1 0 503.525 3.255 50 5 KGBARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)[NH2+][C@]4(C(=O)Nc5ccc([N+](=O)[O-])cc54)[C@H]3C2=O)cc1 ZINC000247926470 572249642 /nfs/dbraw/zinc/24/96/42/572249642.db2.gz ILDAYPHPBURGQG-HNRABGRISA-N 1 0 564.558 3.202 50 5 KGBARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)[NH2+][C@@]4(C(=O)Nc5ccc([N+](=O)[O-])cc54)[C@H]3C2=O)cc1 ZINC000247926476 572249511 /nfs/dbraw/zinc/24/95/11/572249511.db2.gz ILDAYPHPBURGQG-JPPUBGEISA-N 1 0 564.558 3.202 50 5 KGBARO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248116792 572253906 /nfs/dbraw/zinc/25/39/06/572253906.db2.gz QAQJDDJXOCYEIO-BQVUBFBJSA-N 1 0 510.934 3.305 50 5 KGBARO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248116798 572253857 /nfs/dbraw/zinc/25/38/57/572253857.db2.gz QAQJDDJXOCYEIO-QYNSMDLWSA-N 1 0 510.934 3.305 50 5 KGBARO CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000252669183 572274692 /nfs/dbraw/zinc/27/46/92/572274692.db2.gz GTELUAKDXTWIIO-HHHXNRCGSA-N 1 0 686.585 3.238 50 5 KGBARO CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000252669184 572274600 /nfs/dbraw/zinc/27/46/00/572274600.db2.gz GTELUAKDXTWIIO-MHZLTWQESA-N 1 0 686.585 3.238 50 5 KGBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000252669248 572274634 /nfs/dbraw/zinc/27/46/34/572274634.db2.gz GZDRWEXOWGLHGV-HKBQPEDESA-N 1 0 653.717 3.324 50 5 KGBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000252669249 572274695 /nfs/dbraw/zinc/27/46/95/572274695.db2.gz GZDRWEXOWGLHGV-WJOKGBTCSA-N 1 0 653.717 3.324 50 5 KGBARO CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000252677099 572280530 /nfs/dbraw/zinc/28/05/30/572280530.db2.gz YDBKMSICAJUUMT-RUZDIDTESA-N 1 0 582.082 3.112 50 5 KGBARO CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000252677100 572280512 /nfs/dbraw/zinc/28/05/12/572280512.db2.gz YDBKMSICAJUUMT-VWLOTQADSA-N 1 0 582.082 3.112 50 5 KGBARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](Cn4c(=O)cccc43)[C@@H]12 ZINC000618251094 1059569557 /nfs/dbraw/zinc/56/95/57/1059569557.db2.gz ZMJITLWEYXUXSG-CIQPZABLSA-N 1 0 531.657 3.302 50 5 KGBARO