smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]32)C(=O)N1Cc1ccccc1 ZINC000012376422 553361469 /nfs/dbraw/zinc/36/14/69/553361469.db2.gz PMHUSQCCAAKWHS-ABYGYWHVSA-N 1 1 525.565 3.107 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@@]32C(=O)Nc3c2cc(C)cc3Cl)c(C)cc1[N+](=O)[O-] ZINC000013817298 553492945 /nfs/dbraw/zinc/49/29/45/553492945.db2.gz QFRXLTANGLMRNN-YVMWEGPTSA-N 1 1 510.934 3.305 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3c2cc(C)cc3Cl)c(C)cc1[N+](=O)[O-] ZINC000013817298 553492944 /nfs/dbraw/zinc/49/29/44/553492944.db2.gz QFRXLTANGLMRNN-YVMWEGPTSA-N 1 1 510.934 3.305 50 5 KGBAMO O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1Cc1ccccc1 ZINC000015021606 553526715 /nfs/dbraw/zinc/52/67/15/553526715.db2.gz PMHUSQCCAAKWHS-IRPSRAIASA-N 1 1 525.565 3.107 50 5 KGBAMO O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1Cc1ccccc1 ZINC000015021609 553526707 /nfs/dbraw/zinc/52/67/07/553526707.db2.gz PMHUSQCCAAKWHS-VAVYLYDRSA-N 1 1 525.565 3.107 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@]32C(=O)Nc3c2ccc(Cl)c3C)c(C)cc1[N+](=O)[O-] ZINC000016001568 553550032 /nfs/dbraw/zinc/55/00/32/553550032.db2.gz QAQJDDJXOCYEIO-LJZUKVSMSA-N 1 1 510.934 3.305 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32C(=O)Nc3c2ccc(Cl)c3C)c(C)cc1[N+](=O)[O-] ZINC000016001568 553550030 /nfs/dbraw/zinc/55/00/30/553550030.db2.gz QAQJDDJXOCYEIO-LJZUKVSMSA-N 1 1 510.934 3.305 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@]32C(=O)Nc3c2cc(C)cc3Cl)c(C)cc1[N+](=O)[O-] ZINC000016010405 553550787 /nfs/dbraw/zinc/55/07/87/553550787.db2.gz QFRXLTANGLMRNN-LJZUKVSMSA-N 1 1 510.934 3.305 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32C(=O)Nc3c2cc(C)cc3Cl)c(C)cc1[N+](=O)[O-] ZINC000016010405 553550786 /nfs/dbraw/zinc/55/07/86/553550786.db2.gz QFRXLTANGLMRNN-LJZUKVSMSA-N 1 1 510.934 3.305 50 5 KGBAMO CC[NH+]1CCN(c2cc(N3CCN(C(=O)COc4ccccc4F)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000016383230 553561719 /nfs/dbraw/zinc/56/17/19/553561719.db2.gz DADHHMHXVJZYKW-SFHVURJKSA-N 1 1 503.550 3.131 50 5 KGBAMO CC[NH+]1CCN(c2cc(N3CCN(C(=O)COc4ccccc4F)[C@H](C)C3)c([N+](=O)[O-])cc2F)CC1 ZINC000016383234 553561777 /nfs/dbraw/zinc/56/17/77/553561777.db2.gz DADHHMHXVJZYKW-GOSISDBHSA-N 1 1 503.550 3.131 50 5 KGBAMO C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@@H]2C1 ZINC000017016233 553586500 /nfs/dbraw/zinc/58/65/00/553586500.db2.gz UCRSEBPKILMDAH-AVRDEDQJSA-N 1 1 503.437 3.400 50 5 KGBAMO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@@H]2C1 ZINC000017016233 553586499 /nfs/dbraw/zinc/58/64/99/553586499.db2.gz UCRSEBPKILMDAH-AVRDEDQJSA-N 1 1 503.437 3.400 50 5 KGBAMO O=C(NCCC[NH+]1CCOCC1)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000019708149 553615364 /nfs/dbraw/zinc/61/53/64/553615364.db2.gz LXHCSHWACCCVCD-CLCOLTQESA-N 1 1 504.543 3.464 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@@]32C(=O)Nc3c2ccc(Cl)c3C)c(C)cc1[N+](=O)[O-] ZINC000020477502 553657353 /nfs/dbraw/zinc/65/73/53/553657353.db2.gz QAQJDDJXOCYEIO-YVMWEGPTSA-N 1 1 510.934 3.305 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3c2ccc(Cl)c3C)c(C)cc1[N+](=O)[O-] ZINC000020477502 553657351 /nfs/dbraw/zinc/65/73/51/553657351.db2.gz QAQJDDJXOCYEIO-YVMWEGPTSA-N 1 1 510.934 3.305 50 5 KGBAMO O=C(CC[NH+]1CCOCC1)Nc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000033358165 553953445 /nfs/dbraw/zinc/95/34/45/553953445.db2.gz NZAPJLLNAIKBFE-VPUSJEBWSA-N 1 1 655.756 3.003 50 5 KGBAMO COc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC3)c1 ZINC000034758623 554000698 /nfs/dbraw/zinc/00/06/98/554000698.db2.gz HJMXMIMNSZIFKO-UHFFFAOYSA-N 1 1 518.574 3.444 50 5 KGBAMO COc1ccccc1Oc1nc(N2CC[NH+](C)CC2)nc2c1CN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)CC2 ZINC000034758931 554000927 /nfs/dbraw/zinc/00/09/27/554000927.db2.gz NRSOHGKSHPKSIX-UHFFFAOYSA-N 1 1 518.574 3.444 50 5 KGBAMO O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CCOc3ccccc3)C[C@@H]12 ZINC000035870426 554085404 /nfs/dbraw/zinc/08/54/04/554085404.db2.gz GOOATWMDNKSDBC-BDYUSTAISA-N 1 1 501.587 3.091 50 5 KGBAMO C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2C1 ZINC000035894576 554091809 /nfs/dbraw/zinc/09/18/09/554091809.db2.gz ARPCYYCBRSQDMB-GMAHTHKFSA-N 1 1 503.525 3.255 50 5 KGBAMO C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@@H]2C1 ZINC000036316839 554219850 /nfs/dbraw/zinc/21/98/50/554219850.db2.gz UCRSEBPKILMDAH-PGRDOPGGSA-N 1 1 503.437 3.400 50 5 KGBAMO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@@H]2C1 ZINC000036316839 554219849 /nfs/dbraw/zinc/21/98/49/554219849.db2.gz UCRSEBPKILMDAH-PGRDOPGGSA-N 1 1 503.437 3.400 50 5 KGBAMO 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 554282472 /nfs/dbraw/zinc/28/24/72/554282472.db2.gz OTNRKAVNOJELSV-SDHSZQHLSA-N 1 1 511.531 3.320 50 5 KGBAMO COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)S(C)(=O)=O ZINC000059617217 554413337 /nfs/dbraw/zinc/41/33/37/554413337.db2.gz PHLCBJDODYCCNA-UHFFFAOYSA-N 1 1 538.626 3.303 50 5 KGBAMO COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000059821272 554431275 /nfs/dbraw/zinc/43/12/75/554431275.db2.gz BNMXHVBMXCROGC-PLRJNAJWSA-N 1 1 534.569 3.473 50 5 KGBAMO CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C(c4ccccc4)c4ccccc4)C[C@@H]32)C1=O ZINC000097955877 553834980 /nfs/dbraw/zinc/83/49/80/553834980.db2.gz IYGIDKBXBKOEFF-RUZDIDTESA-N 1 1 539.592 3.468 50 5 KGBAMO CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C(c4ccccc4)c4ccccc4)C[C@H]32)C1=O ZINC000097955878 553834907 /nfs/dbraw/zinc/83/49/07/553834907.db2.gz IYGIDKBXBKOEFF-VWLOTQADSA-N 1 1 539.592 3.468 50 5 KGBAMO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(C[C@@H]1CCCO1)c2=O ZINC000098049450 554166447 /nfs/dbraw/zinc/16/64/47/554166447.db2.gz WUGSWFXRWZVCFP-QHCPKHFHSA-N 1 1 567.668 3.228 50 5 KGBAMO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(C[C@H]1CCCO1)c2=O ZINC000098049451 554166431 /nfs/dbraw/zinc/16/64/31/554166431.db2.gz WUGSWFXRWZVCFP-HSZRJFAPSA-N 1 1 567.668 3.228 50 5 KGBAMO Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3nc(N4CCC[N@H+](C)CC4)ccc3c2=O)cn1 ZINC000100015134 554181311 /nfs/dbraw/zinc/18/13/11/554181311.db2.gz XGPBJCHFROADCK-UHFFFAOYSA-N 1 1 513.627 3.233 50 5 in-vivo KGBAMO COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000100339519 1059003017 /nfs/dbraw/zinc/00/30/17/1059003017.db2.gz BNMXHVBMXCROGC-NCELDCMTSA-N 1 1 534.569 3.473 50 5 KGBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(C)C)[NH2+][C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000101359952 554742017 /nfs/dbraw/zinc/74/20/17/554742017.db2.gz NUBVRMKFFZDWDT-XZSZPMDUSA-N 1 1 551.559 3.293 50 5 KGBAMO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(C)C)[NH2+][C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000101359981 554741994 /nfs/dbraw/zinc/74/19/94/554741994.db2.gz JPZGPTZBSNSDLF-XZSZPMDUSA-N 1 1 551.559 3.293 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000101360182 554741988 /nfs/dbraw/zinc/74/19/88/554741988.db2.gz JEBIMBIDHFBNFA-YDXRHMNESA-N 1 1 533.544 3.443 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000101360182 554741986 /nfs/dbraw/zinc/74/19/86/554741986.db2.gz JEBIMBIDHFBNFA-YDXRHMNESA-N 1 1 533.544 3.443 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101469543 554781325 /nfs/dbraw/zinc/78/13/25/554781325.db2.gz JEBIMBIDHFBNFA-FJRSXGRASA-N 1 1 533.544 3.443 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101469543 554781321 /nfs/dbraw/zinc/78/13/21/554781321.db2.gz JEBIMBIDHFBNFA-FJRSXGRASA-N 1 1 533.544 3.443 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101469547 554781439 /nfs/dbraw/zinc/78/14/39/554781439.db2.gz JEBIMBIDHFBNFA-ZXPXOXBPSA-N 1 1 533.544 3.443 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101469547 554781438 /nfs/dbraw/zinc/78/14/38/554781438.db2.gz JEBIMBIDHFBNFA-ZXPXOXBPSA-N 1 1 533.544 3.443 50 5 KGBAMO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C(C)C)[NH2+][C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101564197 554797361 /nfs/dbraw/zinc/79/73/61/554797361.db2.gz JPZGPTZBSNSDLF-GBRARVNLSA-N 1 1 551.559 3.293 50 5 KGBAMO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(C)C)[NH2+][C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101564202 554797408 /nfs/dbraw/zinc/79/74/08/554797408.db2.gz JPZGPTZBSNSDLF-ZRIOWSNCSA-N 1 1 551.559 3.293 50 5 KGBAMO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C(C)C)[NH2+][C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101564206 554797376 /nfs/dbraw/zinc/79/73/76/554797376.db2.gz JPZGPTZBSNSDLF-SFOWLQBLSA-N 1 1 551.559 3.293 50 5 KGBAMO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(C)C)[NH2+][C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101564210 554797320 /nfs/dbraw/zinc/79/73/20/554797320.db2.gz JPZGPTZBSNSDLF-ZASNTINBSA-N 1 1 551.559 3.293 50 5 KGBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C(C)C)[NH2+][C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101572093 554798130 /nfs/dbraw/zinc/79/81/30/554798130.db2.gz NUBVRMKFFZDWDT-GBRARVNLSA-N 1 1 551.559 3.293 50 5 KGBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(C)C)[NH2+][C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101572097 554798145 /nfs/dbraw/zinc/79/81/45/554798145.db2.gz NUBVRMKFFZDWDT-ZRIOWSNCSA-N 1 1 551.559 3.293 50 5 KGBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C(C)C)[NH2+][C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101572103 554798153 /nfs/dbraw/zinc/79/81/53/554798153.db2.gz NUBVRMKFFZDWDT-SFOWLQBLSA-N 1 1 551.559 3.293 50 5 KGBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(C)C)[NH2+][C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000101572110 554798142 /nfs/dbraw/zinc/79/81/42/554798142.db2.gz NUBVRMKFFZDWDT-ZASNTINBSA-N 1 1 551.559 3.293 50 5 KGBAMO CC(C)[C@H]1[NH2+][C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000101590559 554802771 /nfs/dbraw/zinc/80/27/71/554802771.db2.gz RLEROXCDBSOSTQ-XTGAJNFRSA-N 1 1 521.533 3.285 50 5 KGBAMO CC(C)[C@@H]1[NH2+][C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000101590563 554802774 /nfs/dbraw/zinc/80/27/74/554802774.db2.gz RLEROXCDBSOSTQ-CHCBTGSZSA-N 1 1 521.533 3.285 50 5 KGBAMO CC(C)[C@H]1[NH2+][C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000101590568 554802819 /nfs/dbraw/zinc/80/28/19/554802819.db2.gz RLEROXCDBSOSTQ-RWJVBYDYSA-N 1 1 521.533 3.285 50 5 KGBAMO CC(C)[C@@H]1[NH2+][C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000101590572 554802823 /nfs/dbraw/zinc/80/28/23/554802823.db2.gz RLEROXCDBSOSTQ-IDCDSMMUSA-N 1 1 521.533 3.285 50 5 KGBAMO CN1CC[NH+](CCCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000102132464 554886658 /nfs/dbraw/zinc/88/66/58/554886658.db2.gz JHMWDAFJXVBZRM-UHFFFAOYSA-N 1 1 555.680 3.262 50 5 KGBAMO CC[C@@H](c1nnc(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1-c1ccccc1)[NH+](C)C ZINC000102909383 555142233 /nfs/dbraw/zinc/14/22/33/555142233.db2.gz PWOXEYVERJRINE-IBGZPJMESA-N 1 1 532.648 3.360 50 5 KGBAMO CC[C@H](c1nnc(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1-c1ccccc1)[NH+](C)C ZINC000102909385 555142269 /nfs/dbraw/zinc/14/22/69/555142269.db2.gz PWOXEYVERJRINE-LJQANCHMSA-N 1 1 532.648 3.360 50 5 KGBAMO O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]32)C(=O)N1Cc1ccccc1 ZINC000103024410 555214837 /nfs/dbraw/zinc/21/48/37/555214837.db2.gz PMHUSQCCAAKWHS-SVEHJYQDSA-N 1 1 525.565 3.107 50 5 KGBAMO CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc(Cl)cc4)C[C@H]23)CC1 ZINC000103051521 555233915 /nfs/dbraw/zinc/23/39/15/555233915.db2.gz QEBSISWVCBIRIE-ILBGXUMGSA-N 1 1 542.036 3.412 50 5 KGBAMO CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc(Cl)cc4)C[C@H]23)CC1 ZINC000103051523 555233908 /nfs/dbraw/zinc/23/39/08/555233908.db2.gz QEBSISWVCBIRIE-UKILVPOCSA-N 1 1 542.036 3.412 50 5 KGBAMO O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CCOc3ccccc3)C[C@H]12 ZINC000104915122 571387536 /nfs/dbraw/zinc/38/75/36/571387536.db2.gz GOOATWMDNKSDBC-XNMGPUDCSA-N 1 1 501.587 3.091 50 5 KGBAMO O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CCOc3ccccc3)C[C@H]12 ZINC000104915124 571387621 /nfs/dbraw/zinc/38/76/21/571387621.db2.gz GOOATWMDNKSDBC-AHKZPQOWSA-N 1 1 501.587 3.091 50 5 KGBAMO C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2C1 ZINC000104919767 571387714 /nfs/dbraw/zinc/38/77/14/571387714.db2.gz ARPCYYCBRSQDMB-GGAORHGYSA-N 1 1 503.525 3.255 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000105359044 571404363 /nfs/dbraw/zinc/40/43/63/571404363.db2.gz JEBIMBIDHFBNFA-ZQIPMTRKSA-N 1 1 533.544 3.443 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000105359044 571404362 /nfs/dbraw/zinc/40/43/62/571404362.db2.gz JEBIMBIDHFBNFA-ZQIPMTRKSA-N 1 1 533.544 3.443 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000108522751 571425960 /nfs/dbraw/zinc/42/59/60/571425960.db2.gz JEBIMBIDHFBNFA-RZDWVWPCSA-N 1 1 533.544 3.443 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000108522751 571425959 /nfs/dbraw/zinc/42/59/59/571425959.db2.gz JEBIMBIDHFBNFA-RZDWVWPCSA-N 1 1 533.544 3.443 50 5 KGBAMO CC(C)[C@@H]1[NH2+][C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000108523031 571426172 /nfs/dbraw/zinc/42/61/72/571426172.db2.gz RLEROXCDBSOSTQ-HNFJUSDZSA-N 1 1 521.533 3.285 50 5 KGBAMO O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CCOc3ccccc3)C[C@@H]12 ZINC000169677255 571554799 /nfs/dbraw/zinc/55/47/99/571554799.db2.gz GOOATWMDNKSDBC-VPUSJEBWSA-N 1 1 501.587 3.091 50 5 KGBAMO CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc(Cl)cc4)C[C@@H]23)CC1 ZINC000169677531 571555155 /nfs/dbraw/zinc/55/51/55/571555155.db2.gz QEBSISWVCBIRIE-NOZRDPDXSA-N 1 1 542.036 3.412 50 5 KGBAMO CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc(Cl)cc4)C[C@@H]23)CC1 ZINC000169677532 571554999 /nfs/dbraw/zinc/55/49/99/571554999.db2.gz QEBSISWVCBIRIE-ZCYQVOJMSA-N 1 1 542.036 3.412 50 5 KGBAMO CC(C)[C@@H]1[NH2+][C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21 ZINC000226844160 572143560 /nfs/dbraw/zinc/14/35/60/572143560.db2.gz RLEROXCDBSOSTQ-CAFXQFFASA-N 1 1 521.533 3.285 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226910335 572145278 /nfs/dbraw/zinc/14/52/78/572145278.db2.gz JEBIMBIDHFBNFA-SODQHWRNSA-N 1 1 533.544 3.443 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226910335 572145274 /nfs/dbraw/zinc/14/52/74/572145274.db2.gz JEBIMBIDHFBNFA-SODQHWRNSA-N 1 1 533.544 3.443 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000229848239 572160789 /nfs/dbraw/zinc/16/07/89/572160789.db2.gz JEBIMBIDHFBNFA-INVAMZEASA-N 1 1 533.544 3.443 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000229848239 572160784 /nfs/dbraw/zinc/16/07/84/572160784.db2.gz JEBIMBIDHFBNFA-INVAMZEASA-N 1 1 533.544 3.443 50 5 KGBAMO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(C)C)[NH2+][C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000230190163 572185035 /nfs/dbraw/zinc/18/50/35/572185035.db2.gz JPZGPTZBSNSDLF-DNHJLFCISA-N 1 1 551.559 3.293 50 5 KGBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(C)C)[NH2+][C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000230190186 572184818 /nfs/dbraw/zinc/18/48/18/572184818.db2.gz NUBVRMKFFZDWDT-DNHJLFCISA-N 1 1 551.559 3.293 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245310419 572227973 /nfs/dbraw/zinc/22/79/73/572227973.db2.gz JEBIMBIDHFBNFA-RPQPUBLWSA-N 1 1 533.544 3.443 50 5 KGBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245310419 572227971 /nfs/dbraw/zinc/22/79/71/572227971.db2.gz JEBIMBIDHFBNFA-RPQPUBLWSA-N 1 1 533.544 3.443 50 5 KGBAMO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C(C)C)[NH2+][C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245310673 572228802 /nfs/dbraw/zinc/22/88/02/572228802.db2.gz JPZGPTZBSNSDLF-SODQHWRNSA-N 1 1 551.559 3.293 50 5 KGBAMO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C(C)C)[NH2+][C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245310674 572228757 /nfs/dbraw/zinc/22/87/57/572228757.db2.gz JPZGPTZBSNSDLF-YDXRHMNESA-N 1 1 551.559 3.293 50 5 KGBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)C)[NH2+][C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245311339 572229442 /nfs/dbraw/zinc/22/94/42/572229442.db2.gz NUBVRMKFFZDWDT-SODQHWRNSA-N 1 1 551.559 3.293 50 5 KGBAMO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)C)[NH2+][C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000245311341 572229547 /nfs/dbraw/zinc/22/95/47/572229547.db2.gz NUBVRMKFFZDWDT-YDXRHMNESA-N 1 1 551.559 3.293 50 5 KGBAMO CC(C)[C@@H]1[NH2+][C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]21 ZINC000245311989 572229805 /nfs/dbraw/zinc/22/98/05/572229805.db2.gz RLEROXCDBSOSTQ-HGPRPZRGSA-N 1 1 521.533 3.285 50 5 KGBAMO C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@H]2C1 ZINC000247720859 572243789 /nfs/dbraw/zinc/24/37/89/572243789.db2.gz ARPCYYCBRSQDMB-FYYLOGMGSA-N 1 1 503.525 3.255 50 5 KGBAMO C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@H]2C1 ZINC000247721466 572243853 /nfs/dbraw/zinc/24/38/53/572243853.db2.gz ARPCYYCBRSQDMB-JTHBVZDNSA-N 1 1 503.525 3.255 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248116792 572253909 /nfs/dbraw/zinc/25/39/09/572253909.db2.gz QAQJDDJXOCYEIO-BQVUBFBJSA-N 1 1 510.934 3.305 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248116792 572253908 /nfs/dbraw/zinc/25/39/08/572253908.db2.gz QAQJDDJXOCYEIO-BQVUBFBJSA-N 1 1 510.934 3.305 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248116798 572253863 /nfs/dbraw/zinc/25/38/63/572253863.db2.gz QAQJDDJXOCYEIO-QYNSMDLWSA-N 1 1 510.934 3.305 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248116798 572253862 /nfs/dbraw/zinc/25/38/62/572253862.db2.gz QAQJDDJXOCYEIO-QYNSMDLWSA-N 1 1 510.934 3.305 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248337548 572258282 /nfs/dbraw/zinc/25/82/82/572258282.db2.gz QFRXLTANGLMRNN-BQVUBFBJSA-N 1 1 510.934 3.305 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248337548 572258281 /nfs/dbraw/zinc/25/82/81/572258281.db2.gz QFRXLTANGLMRNN-BQVUBFBJSA-N 1 1 510.934 3.305 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248337551 572258341 /nfs/dbraw/zinc/25/83/41/572258341.db2.gz QFRXLTANGLMRNN-QYNSMDLWSA-N 1 1 510.934 3.305 50 5 KGBAMO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248337551 572258340 /nfs/dbraw/zinc/25/83/40/572258340.db2.gz QFRXLTANGLMRNN-QYNSMDLWSA-N 1 1 510.934 3.305 50 5 KGBAMO 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 1059569579 /nfs/dbraw/zinc/56/95/79/1059569579.db2.gz ZMJITLWEYXUXSG-CIQPZABLSA-N 1 1 531.657 3.302 50 5 KGBAMO