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(CN1CCCC1)Nc1ccc2cc3ccc(NC(=O)CN4CCCC4)cc3nc2c1 ZINC000013679549 563000760 /nfs/dbraw/zinc/00/07/60/563000760.db2.gz RGHKPLRVHYUFND-UHFFFAOYSA-N 0 1 431.540 3.457 1 5 IGBFMN CCCCCO[C@H](CNC(=O)CCCCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000026729505 563035890 /nfs/dbraw/zinc/03/58/90/563035890.db2.gz JFDOZTBUZKLJNG-GOSISDBHSA-O 0 1 425.527 3.098 1 5 IGBFMN COc1ccc(NC(=S)NCCOCCN(C)Cc2cccc([N+](=O)[O-])c2)cc1OC ZINC000013742426 563003420 /nfs/dbraw/zinc/00/34/20/563003420.db2.gz IIFXEZWTVNGNEY-UHFFFAOYSA-N 0 1 448.545 3.047 1 5 IGBFMN O=C(NCc1ccco1)[C@@]12CN(Cc3ccccc3)C[C@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000059938849 563146935 /nfs/dbraw/zinc/14/69/35/563146935.db2.gz NHYQBKKEJXZFIW-XUZZJYLKSA-N 0 1 446.463 3.109 3 5 IGBFMN O=C([O-])CCC[C@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1ccc(F)c([N+](=O)[O-])c1)[C@@H]23 ZINC000072180175 563166774 /nfs/dbraw/zinc/16/67/74/563166774.db2.gz TVOLDYLHCFBHEI-HPNQWNLUSA-N 0 1 433.480 3.304 1 5 IGBFMN Cc1c(C(=O)N2C[C@@H]3CCC[N@H+]4CCC[C@H]([C@@H]2CCCC(=O)[O-])[C@H]34)cccc1[N+](=O)[O-] ZINC000072180273 563166856 /nfs/dbraw/zinc/16/68/56/563166856.db2.gz NKGWCLAJFVGETB-UPSSIMKTSA-N 0 1 429.517 3.473 1 5 IGBFMN CC(C)CCNC(=O)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000059878650 563146889 /nfs/dbraw/zinc/14/68/89/563146889.db2.gz CTRKQUBNIIMGIZ-QPPBQGQZSA-N 0 1 436.512 3.362 3 5 IGBFMN Cc1nnc2n1-c1ccc(NC(=O)C3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)cc1CC2 ZINC000040937768 563113081 /nfs/dbraw/zinc/11/30/81/563113081.db2.gz BTNJVCHEFKCPBM-UHFFFAOYSA-N 0 1 446.511 3.433 1 5 IGBFMN CCCCCO[C@@H](CNC(=O)CCCCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000026729500 563035931 /nfs/dbraw/zinc/03/59/31/563035931.db2.gz JFDOZTBUZKLJNG-SFHVURJKSA-O 0 1 425.527 3.098 1 5 IGBFMN C[NH+](C)CCCNC(=O)c1cc(-c2c([O-])cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096939876 563200085 /nfs/dbraw/zinc/20/00/85/563200085.db2.gz UTRPXRGUGHGDFL-UHFFFAOYSA-N 0 1 442.428 3.135 1 5 IGBFMN CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3[n-]2)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21 ZINC000043024856 563117437 /nfs/dbraw/zinc/11/74/37/563117437.db2.gz XBJWVVVWTUHXPO-UHFFFAOYSA-N 0 1 436.447 3.022 1 5 IGBFMN COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013526281 562991731 /nfs/dbraw/zinc/99/17/31/562991731.db2.gz UIAJBDDQYBMSRB-JLHYYAGUSA-N 0 1 438.528 3.335 1 5 IGBFMN O=C(NCc1ccco1)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000059938848 563146899 /nfs/dbraw/zinc/14/68/99/563146899.db2.gz NHYQBKKEJXZFIW-ZJSXRUAMSA-N 0 1 446.463 3.109 3 5 IGBFMN COc1ccccc1N1CCN(CCCn2cnc3c4ccc(C)cc4ncc3c2=O)CC1 ZINC000072108597 563163137 /nfs/dbraw/zinc/16/31/37/563163137.db2.gz XNYAFFFROCBELK-UHFFFAOYSA-N 0 1 443.551 3.474 1 5 IGBFMN O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)(F)F)cc1OCC1CC1)C2 ZINC000072179275 563166444 /nfs/dbraw/zinc/16/64/44/563166444.db2.gz KOLXWSQJGIBQLS-ZDUSSCGKSA-N 0 1 428.367 3.030 1 5 IGBFMN O=C(CN1CCCC1)Nc1cc2nc(CN3CCCC3)[nH]c2c2c(=O)c3ccccc3oc12 ZINC000029056721 563073522 /nfs/dbraw/zinc/07/35/22/563073522.db2.gz RWPYTMAGCRVGRS-UHFFFAOYSA-N 0 1 445.523 3.453 1 5 IGBFMN C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000028651114 563061170 /nfs/dbraw/zinc/06/11/70/563061170.db2.gz CLCMHRKZAQDVBS-UHFFFAOYSA-O 0 1 431.534 3.472 1 5 IGBFMN O=c1oc2cc(C[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c([O-])c1[N+](=O)[O-] ZINC000029236831 563076988 /nfs/dbraw/zinc/07/69/88/563076988.db2.gz LCBFIEXOJLHCMZ-UHFFFAOYSA-N 0 1 429.860 3.378 1 5 IGBFMN O=C(NCc1ccco1)[C@@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059822655 563146741 /nfs/dbraw/zinc/14/67/41/563146741.db2.gz YMMUYVVSLVQQMG-XUZZJYLKSA-N 0 1 446.463 3.109 3 5 IGBFMN O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)(F)F)cc1N1CCCCC1)C2 ZINC000072179122 563166485 /nfs/dbraw/zinc/16/64/85/563166485.db2.gz CPRPZSVRTSDWEU-AWEZNQCLSA-N 0 1 441.410 3.231 1 5 IGBFMN CC(C)CCNC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000059878649 563146896 /nfs/dbraw/zinc/14/68/96/563146896.db2.gz CTRKQUBNIIMGIZ-ZJSXRUAMSA-N 0 1 436.512 3.362 3 5 IGBFMN CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)OC)cc2)c([N+](=O)[O-])c1 ZINC000013765365 563005585 /nfs/dbraw/zinc/00/55/85/563005585.db2.gz CDIGQXMKOFBXNN-UHFFFAOYSA-N 0 1 436.472 3.202 1 5 IGBFMN CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C3OCCO3)cc2)c([N+](=O)[O-])c1 ZINC000013765352 563005544 /nfs/dbraw/zinc/00/55/44/563005544.db2.gz QXVXOUIRQQOBDX-UHFFFAOYSA-N 0 1 436.472 3.436 1 5 IGBFMN CC(C)CCNC(=O)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000061695563 563147077 /nfs/dbraw/zinc/14/70/77/563147077.db2.gz FWFLWDPOEUMHFK-QPPBQGQZSA-N 0 1 436.512 3.362 3 5 IGBFMN COC(=O)C1C(C)=NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000064548583 563155415 /nfs/dbraw/zinc/15/54/15/563155415.db2.gz WBULQFDOQQYADC-FQEVSTJZSA-N 0 1 433.424 3.248 1 5 IGBFMN COc1ccccc1N1CCN(CCCn2cnc3c4ccccc4ncc3c2=O)CC1 ZINC000072106387 563163076 /nfs/dbraw/zinc/16/30/76/563163076.db2.gz HTXGGNLNUCDDLS-UHFFFAOYSA-N 0 1 429.524 3.166 1 5 IGBFMN CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N(C)C)cc2)c([N+](=O)[O-])c1 ZINC000013765360 563005523 /nfs/dbraw/zinc/00/55/23/563005523.db2.gz OQQSQRAGOQLDOR-UHFFFAOYSA-N 0 1 435.488 3.093 1 5 IGBFMN Nc1[nH]c(=S)[nH]c2nc3nc(=S)[nH]c(=O)c3c(-c3ccc(N4CCOCC4)cc3)c12 ZINC000040413047 563101962 /nfs/dbraw/zinc/10/19/62/563101962.db2.gz UNRZPCSTVZRONW-UHFFFAOYSA-N 0 1 439.526 3.085 1 5 IGBFMN NC(=[NH2+])c1ccc2nc(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)[nH]c2c1 ZINC000014953787 563015732 /nfs/dbraw/zinc/01/57/32/563015732.db2.gz RQCZRRWVWILIAI-UHFFFAOYSA-N 0 1 431.408 3.422 1 5 IGBFMN O=C(NCc1ccco1)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000013478405 562989165 /nfs/dbraw/zinc/98/91/65/562989165.db2.gz YMMUYVVSLVQQMG-QPPBQGQZSA-N 0 1 446.463 3.109 3 5 IGBFMN CCN(CC)CCn1[nH]c2c3c1ccc([N+](=O)[O-])c3nc1ccc(S(C)(=O)=O)cc21 ZINC000027093445 563039474 /nfs/dbraw/zinc/03/94/74/563039474.db2.gz BCLAMIOSDFZGLX-UHFFFAOYSA-N 0 1 429.502 3.324 1 5 IGBFMN COC(=O)C1C(C)=NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000064548584 563155419 /nfs/dbraw/zinc/15/54/19/563155419.db2.gz WBULQFDOQQYADC-HXUWFJFHSA-N 0 1 433.424 3.248 1 5 IGBFMN CC(C)CCNC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000061695562 563147081 /nfs/dbraw/zinc/14/70/81/563147081.db2.gz FWFLWDPOEUMHFK-ZJSXRUAMSA-N 0 1 436.512 3.362 3 5 IGBFMN COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc([N+](=O)[O-])c1)CC2 ZINC000095607703 563194246 /nfs/dbraw/zinc/19/42/46/563194246.db2.gz HBJJOFXBBJNZHP-CALCHBBNSA-N 0 1 438.528 3.264 1 5 IGBFMN O=C(NCc1ccco1)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059822654 563146710 /nfs/dbraw/zinc/14/67/10/563146710.db2.gz YMMUYVVSLVQQMG-ZJSXRUAMSA-N 0 1 446.463 3.109 3 5 IGBFMN O=C(NCc1ccco1)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000013478413 562989128 /nfs/dbraw/zinc/98/91/28/562989128.db2.gz NHYQBKKEJXZFIW-QPPBQGQZSA-N 0 1 446.463 3.109 3 5 IGBFMN CCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000584904728 717184735 /nfs/dbraw/zinc/18/47/35/717184735.db2.gz IZTOQGOABQJQQN-KRWDZBQOSA-O 0 1 440.494 3.052 1 5 in-vitro IGBFMN Cc1nnc2n1-c1ccc(NC(=O)C3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc1CC2 ZINC000040409838 563101638 /nfs/dbraw/zinc/10/16/38/563101638.db2.gz PKQMDDVYTLVYJY-UHFFFAOYSA-N 0 1 446.511 3.433 1 5 IGBFMN O=[N+]([O-])c1ccc(CN2C[C@@H](N3CCC(Cc4ccccc4)CC3)CS2(=O)=O)cc1 ZINC000061923703 563149671 /nfs/dbraw/zinc/14/96/71/563149671.db2.gz VABAYAIZYVCZML-JOCHJYFZSA-N 0 1 429.542 3.064 3 5 IGBFMN COc1ccc(C(=O)N2C[C@@H]3CCC[N@H+]4CCC[C@H]([C@@H]2CCCC(=O)[O-])[C@H]34)cc1[N+](=O)[O-] ZINC000072180072 563166732 /nfs/dbraw/zinc/16/67/32/563166732.db2.gz NIINGEAYHSVLTC-SUWCGCSTSA-N 0 1 445.516 3.173 1 5 IGBFMN NC(=O)[C@H](Cc1cnc[nH]1)N(Cc1cc(-c2ccccc2)on1)Cc1ccc([N+](=O)[O-])cc1 ZINC000029559219 563082198 /nfs/dbraw/zinc/08/21/98/563082198.db2.gz PYBXZIZXDPWYJQ-NRFANRHFSA-N 0 1 446.467 3.072 1 5 IGBFMN NC(=O)[C@@H](Cc1cnc[nH]1)N(Cc1cc(-c2ccccc2)on1)Cc1ccc([N+](=O)[O-])cc1 ZINC000029559215 563082209 /nfs/dbraw/zinc/08/22/09/563082209.db2.gz PYBXZIZXDPWYJQ-OAQYLSRUSA-N 0 1 446.467 3.072 1 5 IGBFMN O=[N+]([O-])c1ccc(CN2C[C@H](N3CCC(Cc4ccccc4)CC3)CS2(=O)=O)cc1 ZINC000061923704 563149632 /nfs/dbraw/zinc/14/96/32/563149632.db2.gz VABAYAIZYVCZML-QFIPXVFZSA-N 0 1 429.542 3.064 3 5 IGBFMN