smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(CC(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c(C)c1[N+](=O)[O-] ZINC000003650161 552401588 /nfs/dbraw/zinc/40/15/88/552401588.db2.gz GKKNADBAILCZBM-UHFFFAOYSA-N 1 2 501.551 3.020 50 5 KGBALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000004787346 552482149 /nfs/dbraw/zinc/48/21/49/552482149.db2.gz DGCYYTXNLVRQKM-UHFFFAOYSA-N 1 2 532.601 3.356 50 5 KGBALO O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 ZINC000012376423 553361500 /nfs/dbraw/zinc/36/15/00/553361500.db2.gz GIGRYAROVNOOBB-RBJSKKJNSA-N 1 2 511.538 3.111 50 5 KGBALO O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 ZINC000012376423 553361498 /nfs/dbraw/zinc/36/14/98/553361498.db2.gz GIGRYAROVNOOBB-RBJSKKJNSA-N 1 2 511.538 3.111 50 5 KGBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012546854 553391974 /nfs/dbraw/zinc/39/19/74/553391974.db2.gz DRXGSBNNIVHQHF-UHFFFAOYSA-N 1 2 502.593 3.210 50 5 KGBALO COc1ccc(NC(=O)C[NH+](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C2CCCC2)c([N+](=O)[O-])c1 ZINC000012566619 553397101 /nfs/dbraw/zinc/39/71/01/553397101.db2.gz SQISMIULRHMBMT-UHFFFAOYSA-N 1 2 501.496 3.342 50 5 KGBALO O=C(NCC[NH+]1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016493210 553566668 /nfs/dbraw/zinc/56/66/68/553566668.db2.gz AOSIFJFJMNETOR-UHFFFAOYSA-N 1 2 504.975 3.382 50 5 KGBALO Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000016711571 553574979 /nfs/dbraw/zinc/57/49/79/553574979.db2.gz KRXXLBWQEOUKAX-NKFKGCMQSA-N 1 2 504.543 3.383 50 5 KGBALO O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCC[NH+]1CCOCC1 ZINC000019842861 553623369 /nfs/dbraw/zinc/62/33/69/553623369.db2.gz KBFMMYPHECTCPG-UHFFFAOYSA-N 1 2 525.631 3.003 50 5 KGBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000020442141 553649588 /nfs/dbraw/zinc/64/95/88/553649588.db2.gz WNYNYQIBABOJEV-QPXQOZNCSA-N 1 2 511.332 3.097 50 5 KGBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000020442141 553649587 /nfs/dbraw/zinc/64/95/87/553649587.db2.gz WNYNYQIBABOJEV-QPXQOZNCSA-N 1 2 511.332 3.097 50 5 KGBALO O=C(c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)c([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020663609 553686160 /nfs/dbraw/zinc/68/61/60/553686160.db2.gz DZTUWNWNFNJNCH-UHFFFAOYSA-N 1 2 502.499 3.204 50 5 KGBALO COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000022215555 553727705 /nfs/dbraw/zinc/72/77/05/553727705.db2.gz IJORLHVDTPPHBH-MOHJPFBDSA-N 1 2 520.542 3.083 50 5 KGBALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000025514185 553809440 /nfs/dbraw/zinc/80/94/40/553809440.db2.gz RIBAYXPIBAGAJP-UHFFFAOYSA-N 1 2 517.995 3.411 50 5 KGBALO Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCN(c5ccc(F)cc5)CC4)nc(N(C)C)c3C2)cc1[N+](=O)[O-] ZINC000034756326 553999186 /nfs/dbraw/zinc/99/91/86/553999186.db2.gz SYBXLJCRGZBCDK-UHFFFAOYSA-N 1 2 519.581 3.423 50 5 KGBALO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036144769 554196944 /nfs/dbraw/zinc/19/69/44/554196944.db2.gz QQVIWVAXNAVEQJ-UHFFFAOYSA-N 1 2 516.352 3.386 50 5 KGBALO O=C(NC1CCN(c2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000037525223 554250578 /nfs/dbraw/zinc/25/05/78/554250578.db2.gz HCLNUGDCDRKWHB-UHFFFAOYSA-N 1 2 514.586 3.351 50 5 KGBALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)CC2)c1 ZINC000038140812 554264474 /nfs/dbraw/zinc/26/44/74/554264474.db2.gz FQIWMIORTRQADY-UHFFFAOYSA-N 1 2 540.598 3.371 50 5 KGBALO O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCC[NH+]1CCOCC1 ZINC000038154604 554273379 /nfs/dbraw/zinc/27/33/79/554273379.db2.gz FYOQHCKIWSPUFH-UHFFFAOYSA-N 1 2 544.461 3.157 50 5 KGBALO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000059596102 554408594 /nfs/dbraw/zinc/40/85/94/554408594.db2.gz VOJPEBILSIKPRT-UHFFFAOYSA-N 1 2 552.609 3.172 50 5 KGBALO CCOC(=O)c1c2c(sc1NC(=O)CSc1n[nH]c3nc4nc5ccccc5c-4nn31)C[N@H+](C)CC2 ZINC000096929409 553758241 /nfs/dbraw/zinc/75/82/41/553758241.db2.gz UVECAUSNPDCAPG-UHFFFAOYSA-N 1 2 522.616 3.111 50 5 KGBALO CCOC(=O)c1c2c(sc1NC(=O)CSc1n[nH]c3nc4nc5ccccc5c-4nn31)C[N@@H+](C)CC2 ZINC000096929409 553758240 /nfs/dbraw/zinc/75/82/40/553758240.db2.gz UVECAUSNPDCAPG-UHFFFAOYSA-N 1 2 522.616 3.111 50 5 KGBALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc3nc4[nH]c5ccccc5c4nn31)C[N@H+](C)CC2 ZINC000096929409 553758238 /nfs/dbraw/zinc/75/82/38/553758238.db2.gz UVECAUSNPDCAPG-UHFFFAOYSA-N 1 2 522.616 3.111 50 5 KGBALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc3nc4[nH]c5ccccc5c4nn31)C[N@@H+](C)CC2 ZINC000096929409 553758237 /nfs/dbraw/zinc/75/82/37/553758237.db2.gz UVECAUSNPDCAPG-UHFFFAOYSA-N 1 2 522.616 3.111 50 5 KGBALO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000097949734 553802869 /nfs/dbraw/zinc/80/28/69/553802869.db2.gz AGUZANMLLIOCQY-UHFFFAOYSA-N 1 2 530.379 3.382 50 5 KGBALO COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000098008891 554067790 /nfs/dbraw/zinc/06/77/90/554067790.db2.gz WZRZQGAKQAARFH-VAVYLYDRSA-N 1 2 541.564 3.120 50 5 KGBALO COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000098008891 554067785 /nfs/dbraw/zinc/06/77/85/554067785.db2.gz WZRZQGAKQAARFH-VAVYLYDRSA-N 1 2 541.564 3.120 50 5 KGBALO COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000098008892 554067937 /nfs/dbraw/zinc/06/79/37/554067937.db2.gz WZRZQGAKQAARFH-IRPSRAIASA-N 1 2 541.564 3.120 50 5 KGBALO COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000098008892 554067935 /nfs/dbraw/zinc/06/79/35/554067935.db2.gz WZRZQGAKQAARFH-IRPSRAIASA-N 1 2 541.564 3.120 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000101360119 554742004 /nfs/dbraw/zinc/74/20/04/554742004.db2.gz WXISZQRTXDFNMX-MOLUGRFGSA-N 1 2 549.543 3.143 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000101360119 554742002 /nfs/dbraw/zinc/74/20/02/554742002.db2.gz WXISZQRTXDFNMX-MOLUGRFGSA-N 1 2 549.543 3.143 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000101360171 554742071 /nfs/dbraw/zinc/74/20/71/554742071.db2.gz XAZHWDYKSSFUII-MOLUGRFGSA-N 1 2 533.544 3.443 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000101360171 554742069 /nfs/dbraw/zinc/74/20/69/554742069.db2.gz XAZHWDYKSSFUII-MOLUGRFGSA-N 1 2 533.544 3.443 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000101360200 554742027 /nfs/dbraw/zinc/74/20/27/554742027.db2.gz CWAFBVSSLNKRAU-PFGOARBGSA-N 1 2 549.543 3.143 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000101360200 554742025 /nfs/dbraw/zinc/74/20/25/554742025.db2.gz CWAFBVSSLNKRAU-PFGOARBGSA-N 1 2 549.543 3.143 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101468686 554781001 /nfs/dbraw/zinc/78/10/01/554781001.db2.gz CWAFBVSSLNKRAU-RHRDVFBWSA-N 1 2 549.543 3.143 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101468686 554780999 /nfs/dbraw/zinc/78/09/99/554780999.db2.gz CWAFBVSSLNKRAU-RHRDVFBWSA-N 1 2 549.543 3.143 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101468692 554781067 /nfs/dbraw/zinc/78/10/67/554781067.db2.gz CWAFBVSSLNKRAU-LUASENJMSA-N 1 2 549.543 3.143 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101468692 554781065 /nfs/dbraw/zinc/78/10/65/554781065.db2.gz CWAFBVSSLNKRAU-LUASENJMSA-N 1 2 549.543 3.143 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101471326 554781689 /nfs/dbraw/zinc/78/16/89/554781689.db2.gz XAZHWDYKSSFUII-NIVHOULJSA-N 1 2 533.544 3.443 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101471326 554781686 /nfs/dbraw/zinc/78/16/86/554781686.db2.gz XAZHWDYKSSFUII-NIVHOULJSA-N 1 2 533.544 3.443 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101471328 554781716 /nfs/dbraw/zinc/78/17/16/554781716.db2.gz XAZHWDYKSSFUII-RFFSZZMTSA-N 1 2 533.544 3.443 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101471328 554781714 /nfs/dbraw/zinc/78/17/14/554781714.db2.gz XAZHWDYKSSFUII-RFFSZZMTSA-N 1 2 533.544 3.443 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101484003 554785089 /nfs/dbraw/zinc/78/50/89/554785089.db2.gz WXISZQRTXDFNMX-NIVHOULJSA-N 1 2 549.543 3.143 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101484003 554785088 /nfs/dbraw/zinc/78/50/88/554785088.db2.gz WXISZQRTXDFNMX-NIVHOULJSA-N 1 2 549.543 3.143 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101484005 554785086 /nfs/dbraw/zinc/78/50/86/554785086.db2.gz WXISZQRTXDFNMX-RFFSZZMTSA-N 1 2 549.543 3.143 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101484005 554785085 /nfs/dbraw/zinc/78/50/85/554785085.db2.gz WXISZQRTXDFNMX-RFFSZZMTSA-N 1 2 549.543 3.143 50 5 KGBALO O=C1[C@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000101491299 554786100 /nfs/dbraw/zinc/78/61/00/554786100.db2.gz JKKVNHRVSMWZCJ-CDLOMYRSSA-N 1 2 519.517 3.135 50 5 KGBALO O=C1[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000101491299 554786098 /nfs/dbraw/zinc/78/60/98/554786098.db2.gz JKKVNHRVSMWZCJ-CDLOMYRSSA-N 1 2 519.517 3.135 50 5 KGBALO O=C1[C@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000101491303 554786078 /nfs/dbraw/zinc/78/60/78/554786078.db2.gz JKKVNHRVSMWZCJ-HZTMJRFTSA-N 1 2 519.517 3.135 50 5 KGBALO O=C1[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000101491303 554786077 /nfs/dbraw/zinc/78/60/77/554786077.db2.gz JKKVNHRVSMWZCJ-HZTMJRFTSA-N 1 2 519.517 3.135 50 5 KGBALO O=C1[C@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000101491307 554786082 /nfs/dbraw/zinc/78/60/82/554786082.db2.gz JKKVNHRVSMWZCJ-PHBCIFJZSA-N 1 2 519.517 3.135 50 5 KGBALO O=C1[C@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000101491307 554786081 /nfs/dbraw/zinc/78/60/81/554786081.db2.gz JKKVNHRVSMWZCJ-PHBCIFJZSA-N 1 2 519.517 3.135 50 5 KGBALO O=C1[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000101491310 554786070 /nfs/dbraw/zinc/78/60/70/554786070.db2.gz JKKVNHRVSMWZCJ-OODISRMCSA-N 1 2 519.517 3.135 50 5 KGBALO O=C1[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000101491310 554786069 /nfs/dbraw/zinc/78/60/69/554786069.db2.gz JKKVNHRVSMWZCJ-OODISRMCSA-N 1 2 519.517 3.135 50 5 KGBALO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] ZINC000103003201 555201911 /nfs/dbraw/zinc/20/19/11/555201911.db2.gz JGVCMHIVSIOWNF-UFHPHHKVSA-N 1 2 555.653 3.385 50 5 KGBALO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)CO[C@@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] ZINC000103003202 555201934 /nfs/dbraw/zinc/20/19/34/555201934.db2.gz JGVCMHIVSIOWNF-YWEHKCAJSA-N 1 2 555.653 3.385 50 5 KGBALO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] ZINC000103003204 555201948 /nfs/dbraw/zinc/20/19/48/555201948.db2.gz JGVCMHIVSIOWNF-RBJSKKJNSA-N 1 2 555.653 3.385 50 5 KGBALO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)CO[C@@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] ZINC000103003206 555201846 /nfs/dbraw/zinc/20/18/46/555201846.db2.gz JGVCMHIVSIOWNF-CUBQBAPOSA-N 1 2 555.653 3.385 50 5 KGBALO O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 ZINC000103022441 555213673 /nfs/dbraw/zinc/21/36/73/555213673.db2.gz GIGRYAROVNOOBB-CUBQBAPOSA-N 1 2 511.538 3.111 50 5 KGBALO O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 ZINC000103022441 555213670 /nfs/dbraw/zinc/21/36/70/555213670.db2.gz GIGRYAROVNOOBB-CUBQBAPOSA-N 1 2 511.538 3.111 50 5 KGBALO O=C(CN(CCC[NH+]1CCOCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccco1)Cc1ccccc1 ZINC000103411325 555396880 /nfs/dbraw/zinc/39/68/80/555396880.db2.gz AVDNVCYGIRKPOO-UHFFFAOYSA-N 1 2 556.641 3.130 50 5 KGBALO O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@@H]1CCC[N@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000108522840 571425969 /nfs/dbraw/zinc/42/59/69/571425969.db2.gz JKKVNHRVSMWZCJ-HNFJUSDZSA-N 1 2 519.517 3.135 50 5 KGBALO O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000108522840 571425968 /nfs/dbraw/zinc/42/59/68/571425968.db2.gz JKKVNHRVSMWZCJ-HNFJUSDZSA-N 1 2 519.517 3.135 50 5 KGBALO O=C1[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000108522843 571426166 /nfs/dbraw/zinc/42/61/66/571426166.db2.gz JKKVNHRVSMWZCJ-CMSZEEODSA-N 1 2 519.517 3.135 50 5 KGBALO O=C1[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000108522843 571426165 /nfs/dbraw/zinc/42/61/65/571426165.db2.gz JKKVNHRVSMWZCJ-CMSZEEODSA-N 1 2 519.517 3.135 50 5 KGBALO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]21 ZINC000110564775 571431644 /nfs/dbraw/zinc/43/16/44/571431644.db2.gz UWOSZSPKPAQUJM-GYKHTSFTSA-N 1 2 545.548 3.217 50 5 KGBALO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]21 ZINC000195529704 571563472 /nfs/dbraw/zinc/56/34/72/571563472.db2.gz UWOSZSPKPAQUJM-DOUCHOMGSA-N 1 2 545.548 3.217 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226890653 572144620 /nfs/dbraw/zinc/14/46/20/572144620.db2.gz WXISZQRTXDFNMX-NVNPJPSRSA-N 1 2 549.543 3.143 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226890653 572144617 /nfs/dbraw/zinc/14/46/17/572144617.db2.gz WXISZQRTXDFNMX-NVNPJPSRSA-N 1 2 549.543 3.143 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226896319 572144547 /nfs/dbraw/zinc/14/45/47/572144547.db2.gz CWAFBVSSLNKRAU-LKYDWOEASA-N 1 2 549.543 3.143 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226896319 572144543 /nfs/dbraw/zinc/14/45/43/572144543.db2.gz CWAFBVSSLNKRAU-LKYDWOEASA-N 1 2 549.543 3.143 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226914594 572145168 /nfs/dbraw/zinc/14/51/68/572145168.db2.gz XAZHWDYKSSFUII-NVNPJPSRSA-N 1 2 533.544 3.443 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226914594 572145165 /nfs/dbraw/zinc/14/51/65/572145165.db2.gz XAZHWDYKSSFUII-NVNPJPSRSA-N 1 2 533.544 3.443 50 5 KGBALO O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@@H]1CCC[N@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226939334 572146255 /nfs/dbraw/zinc/14/62/55/572146255.db2.gz JKKVNHRVSMWZCJ-MVPDCNEZSA-N 1 2 519.517 3.135 50 5 KGBALO O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@@H]1CCC[N@@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226939334 572146250 /nfs/dbraw/zinc/14/62/50/572146250.db2.gz JKKVNHRVSMWZCJ-MVPDCNEZSA-N 1 2 519.517 3.135 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000229851722 572161042 /nfs/dbraw/zinc/16/10/42/572161042.db2.gz WXISZQRTXDFNMX-CCPXWOOUSA-N 1 2 549.543 3.143 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000229851722 572161039 /nfs/dbraw/zinc/16/10/39/572161039.db2.gz WXISZQRTXDFNMX-CCPXWOOUSA-N 1 2 549.543 3.143 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000229867716 572163042 /nfs/dbraw/zinc/16/30/42/572163042.db2.gz XAZHWDYKSSFUII-CCPXWOOUSA-N 1 2 533.544 3.443 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000229867716 572163039 /nfs/dbraw/zinc/16/30/39/572163039.db2.gz XAZHWDYKSSFUII-CCPXWOOUSA-N 1 2 533.544 3.443 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000229875959 572164500 /nfs/dbraw/zinc/16/45/00/572164500.db2.gz CWAFBVSSLNKRAU-DIKZQZFXSA-N 1 2 549.543 3.143 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000229875959 572164495 /nfs/dbraw/zinc/16/44/95/572164495.db2.gz CWAFBVSSLNKRAU-DIKZQZFXSA-N 1 2 549.543 3.143 50 5 KGBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000229906425 572168422 /nfs/dbraw/zinc/16/84/22/572168422.db2.gz WNYNYQIBABOJEV-YWNPBTLJSA-N 1 2 511.332 3.097 50 5 KGBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000229906425 572168419 /nfs/dbraw/zinc/16/84/19/572168419.db2.gz WNYNYQIBABOJEV-YWNPBTLJSA-N 1 2 511.332 3.097 50 5 KGBALO COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5)C[C@H]43)C2=O)cc1 ZINC000230055754 572181663 /nfs/dbraw/zinc/18/16/63/572181663.db2.gz WZRZQGAKQAARFH-SVEHJYQDSA-N 1 2 541.564 3.120 50 5 KGBALO COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5)C[C@H]43)C2=O)cc1 ZINC000230055754 572181661 /nfs/dbraw/zinc/18/16/61/572181661.db2.gz WZRZQGAKQAARFH-SVEHJYQDSA-N 1 2 541.564 3.120 50 5 KGBALO COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5)C[C@H]43)C2=O)cc1 ZINC000230055762 572181617 /nfs/dbraw/zinc/18/16/17/572181617.db2.gz WZRZQGAKQAARFH-ABYGYWHVSA-N 1 2 541.564 3.120 50 5 KGBALO COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5)C[C@H]43)C2=O)cc1 ZINC000230055762 572181613 /nfs/dbraw/zinc/18/16/13/572181613.db2.gz WZRZQGAKQAARFH-ABYGYWHVSA-N 1 2 541.564 3.120 50 5 KGBALO O=C1[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000245239999 572213562 /nfs/dbraw/zinc/21/35/62/572213562.db2.gz JKKVNHRVSMWZCJ-SEAFADMZSA-N 1 2 519.517 3.135 50 5 KGBALO O=C1[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000245239999 572213561 /nfs/dbraw/zinc/21/35/61/572213561.db2.gz JKKVNHRVSMWZCJ-SEAFADMZSA-N 1 2 519.517 3.135 50 5 KGBALO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@H]21 ZINC000245284915 572225781 /nfs/dbraw/zinc/22/57/81/572225781.db2.gz UWOSZSPKPAQUJM-MNGFJMBLSA-N 1 2 545.548 3.217 50 5 KGBALO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@H]21 ZINC000245284916 572225633 /nfs/dbraw/zinc/22/56/33/572225633.db2.gz UWOSZSPKPAQUJM-RGYUWNBKSA-N 1 2 545.548 3.217 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245309439 572227670 /nfs/dbraw/zinc/22/76/70/572227670.db2.gz CWAFBVSSLNKRAU-QWPFQWAGSA-N 1 2 549.543 3.143 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245309439 572227669 /nfs/dbraw/zinc/22/76/69/572227669.db2.gz CWAFBVSSLNKRAU-QWPFQWAGSA-N 1 2 549.543 3.143 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245309441 572227446 /nfs/dbraw/zinc/22/74/46/572227446.db2.gz CWAFBVSSLNKRAU-XAOHGYBUSA-N 1 2 549.543 3.143 50 5 KGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245309441 572227445 /nfs/dbraw/zinc/22/74/45/572227445.db2.gz CWAFBVSSLNKRAU-XAOHGYBUSA-N 1 2 549.543 3.143 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245312782 572230257 /nfs/dbraw/zinc/23/02/57/572230257.db2.gz WXISZQRTXDFNMX-BXZATZBJSA-N 1 2 549.543 3.143 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245312782 572230254 /nfs/dbraw/zinc/23/02/54/572230254.db2.gz WXISZQRTXDFNMX-BXZATZBJSA-N 1 2 549.543 3.143 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245312783 572230272 /nfs/dbraw/zinc/23/02/72/572230272.db2.gz WXISZQRTXDFNMX-HUULLNBQSA-N 1 2 549.543 3.143 50 5 KGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245312783 572230270 /nfs/dbraw/zinc/23/02/70/572230270.db2.gz WXISZQRTXDFNMX-HUULLNBQSA-N 1 2 549.543 3.143 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245312789 572230105 /nfs/dbraw/zinc/23/01/05/572230105.db2.gz XAZHWDYKSSFUII-BXZATZBJSA-N 1 2 533.544 3.443 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245312789 572230104 /nfs/dbraw/zinc/23/01/04/572230104.db2.gz XAZHWDYKSSFUII-BXZATZBJSA-N 1 2 533.544 3.443 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245312790 572230425 /nfs/dbraw/zinc/23/04/25/572230425.db2.gz XAZHWDYKSSFUII-HUULLNBQSA-N 1 2 533.544 3.443 50 5 KGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245312790 572230423 /nfs/dbraw/zinc/23/04/23/572230423.db2.gz XAZHWDYKSSFUII-HUULLNBQSA-N 1 2 533.544 3.443 50 5 KGBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O 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