smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1[nH+]c(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)NC)cc2)c([N+](=O)[O-])c1 ZINC000003807236 562938425 /nfs/dbraw/zinc/93/84/25/562938425.db2.gz WAUZDXGKLHLLSG-UHFFFAOYSA-N 1 0 435.488 2.775 1 5 IFBFRO Cc1cc(OCC2CCN(C(N)=[NH2+])CC2)cc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000027890362 563048046 /nfs/dbraw/zinc/04/80/46/563048046.db2.gz LNJLEMVIWQBFOP-UHFFFAOYSA-N 1 0 448.501 2.655 1 5 IFBFRO CO[C@@H]1[C@H](OC(=O)NCCC[N+](C)(C)C)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000045245084 563126405 /nfs/dbraw/zinc/12/64/05/563126405.db2.gz YSXQGIUWVWIQSE-NFOZHWPDSA-O 1 0 425.590 2.885 1 5 IFBFRO COC(=O)C1(c2ccccc2)CC[NH+](CCNC(=O)CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000029347680 563078753 /nfs/dbraw/zinc/07/87/53/563078753.db2.gz JVWYCGQDBYDWDA-UHFFFAOYSA-N 1 0 439.512 2.850 1 5 IFBFRO Cc1cc(OCC2CCN(C(N)=[NH2+])CC2)cc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000027891638 563048042 /nfs/dbraw/zinc/04/80/42/563048042.db2.gz YDKSGNYYUHGUMT-UHFFFAOYSA-N 1 0 448.501 2.655 1 5 IFBFRO Cc1cc(OCC2CCN(C(N)=[NH2+])CC2)cc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000027902309 563048447 /nfs/dbraw/zinc/04/84/47/563048447.db2.gz RRIQHRKOTOIUQS-UHFFFAOYSA-N 1 0 448.501 2.655 1 5 IFBFRO Cc1[nH]c(=O)nc(NCC[NH2+]CCO)c1C(=O)Nc1cccc2cc3ccccc3cc21 ZINC000001647200 562923705 /nfs/dbraw/zinc/92/37/05/562923705.db2.gz NFDFVCRJQZFRGP-UHFFFAOYSA-N 1 0 431.496 2.631 1 5 IFBFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000029390334 563078857 /nfs/dbraw/zinc/07/88/57/563078857.db2.gz CWPRAFYRGKYFIO-UHFFFAOYSA-N 1 0 439.512 2.850 1 5 IFBFRO CCOC(=O)[C@](C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[N+]2(C)C)(c1ccccc1)C1CCCC1 ZINC000103231447 717146208 /nfs/dbraw/zinc/14/62/08/717146208.db2.gz NMNBNNRXMJKBSA-JXTMZHJJSA-N 1 0 428.549 2.978 1 5 IFBFRO NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(NCC[NH+]2CCCCC2)c([N+](=O)[O-])c1 ZINC000015935111 563018476 /nfs/dbraw/zinc/01/84/76/563018476.db2.gz YCDKQOWBRKVICZ-FQEVSTJZSA-N 1 0 439.516 2.839 3 5 IFBFRO CCOC(=O)C1=C(COCC[NH+](C)C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000029404506 563079396 /nfs/dbraw/zinc/07/93/96/563079396.db2.gz QPPLBHWDQFBYJS-ABDBUPHLSA-N 1 0 447.488 2.964 1 5 IFBFRO C[NH+](C)CCc1c[nH]c2ccc(CCN3C(=O)N[C@@H](Cc4ccc([N+](=O)[O-])cc4)C3=O)cc12 ZINC000013603550 562997064 /nfs/dbraw/zinc/99/70/64/562997064.db2.gz QFIKIRICTKBUCC-QFIPXVFZSA-N 1 0 449.511 2.886 1 5 IFBFRO O=C1CCCC(=O)N1CCCC[NH+]1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1 ZINC000073198515 563170092 /nfs/dbraw/zinc/17/00/92/563170092.db2.gz VTGAOGQALDOZIU-UHFFFAOYSA-N 1 0 425.489 2.584 1 5 IFBFRO C[NH+](C)CCc1c[nH]c2ccc(CCN3C(=O)N[C@H](Cc4ccc([N+](=O)[O-])cc4)C3=O)cc12 ZINC000013603552 562997067 /nfs/dbraw/zinc/99/70/67/562997067.db2.gz QFIKIRICTKBUCC-JOCHJYFZSA-N 1 0 449.511 2.886 1 5 IFBFRO NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(NCC[NH+]2CCCCC2)c([N+](=O)[O-])c1 ZINC000015935110 563018488 /nfs/dbraw/zinc/01/84/88/563018488.db2.gz YCDKQOWBRKVICZ-HXUWFJFHSA-N 1 0 439.516 2.839 3 5 IFBFRO COc1cc2c(cc1OC)c1nnc3cc4c(cc3c1n(CC[NH2+]C(C)C)c2=O)OCO4 ZINC000040428787 563103123 /nfs/dbraw/zinc/10/31/23/563103123.db2.gz LOCZJAWQZKWQFJ-UHFFFAOYSA-N 1 0 436.468 2.842 1 5 IFBFRO C[NH+](C)C[C@@H](O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3O)n2)cc1 ZINC000045231032 563126192 /nfs/dbraw/zinc/12/61/92/563126192.db2.gz QMUIWAXTGGBBKF-OAHLLOKOSA-N 1 0 440.460 2.879 1 5 IFBFRO CCOC(=O)C1=C(COCC[NH+](C)C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000029404504 563079405 /nfs/dbraw/zinc/07/94/05/563079405.db2.gz QPPLBHWDQFBYJS-QGWGWZPUSA-N 1 0 447.488 2.964 1 5 IFBFRO [NH3+][C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1 ZINC000040915178 563111349 /nfs/dbraw/zinc/11/13/49/563111349.db2.gz WCMCCSIYZNRTRY-GGAORHGYSA-N 1 0 446.507 2.622 1 5 IFBFRO CCOC(=O)[C@@](C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[N+]2(C)C)(c1ccccc1)C1CCCC1 ZINC000103231444 717146223 /nfs/dbraw/zinc/14/62/23/717146223.db2.gz NMNBNNRXMJKBSA-KLQWZCBBSA-N 1 0 428.549 2.978 1 5 IFBFRO [NH3+]CC(=O)N1CCn2c3c4[nH]c5ccccc5c4c4c(c3c3cccc(c32)C1)C(=O)NC4=O ZINC000014945566 563015340 /nfs/dbraw/zinc/01/53/40/563015340.db2.gz CDRZODHERXGITD-UHFFFAOYSA-N 1 0 437.459 2.614 1 5 IFBFRO O=C1OCCN1CCNc1ccc2c3c(nn2CC[NH2+]CCO)c2ccccc2sc31 ZINC000029334591 563078181 /nfs/dbraw/zinc/07/81/81/563078181.db2.gz IRLZMEDZPSSHLY-UHFFFAOYSA-N 1 0 439.541 2.850 1 5 IFBFRO Cn1ccc2ccc3c4[nH]c5c(cccc5CC[NH2+]CCO)c4c4c(c3c21)C(=O)NC4=O ZINC000013535134 562992317 /nfs/dbraw/zinc/99/23/17/562992317.db2.gz BRGYPSBHCUNPNP-UHFFFAOYSA-N 1 0 426.476 2.974 1 5 IFBFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4cc([N+](=O)[O-])ccc4c3=O)C[C@@H]21 ZINC000013863031 563013186 /nfs/dbraw/zinc/01/31/86/563013186.db2.gz DQSYTGKEJVGVLB-IFXJQAMLSA-N 1 0 436.468 2.681 1 5 IFBFRO COc1ccc2c(C[NH+]3CCN(CCOCCO)CC3)cc3cc4c(cc3c2c1)OCO4 ZINC000028706251 563061997 /nfs/dbraw/zinc/06/19/97/563061997.db2.gz RLNKGMFWJIAXNC-UHFFFAOYSA-N 1 0 438.524 2.857 1 5 IFBFRO CCNC(=[NH2+])c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1 ZINC000071281331 563161444 /nfs/dbraw/zinc/16/14/44/563161444.db2.gz KVJHUVGOJSXDCW-UHFFFAOYSA-N 1 0 427.490 2.968 1 5 IFBFRO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000072173299 563165178 /nfs/dbraw/zinc/16/51/78/563165178.db2.gz RURCUOPDBVGUHS-UHFFFAOYSA-N 1 0 434.500 2.927 1 5 IFBFRO C[NH+]1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccccc4C(N)=O)n3)cc2)CC1 ZINC000064531848 563154886 /nfs/dbraw/zinc/15/48/86/563154886.db2.gz QXIJIASEWBOLFV-UHFFFAOYSA-N 1 0 448.487 2.723 1 5 IFBFRO [NH3+][C@@H](CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1)Cc1cc(F)c(F)cc1F ZINC000084688153 563175984 /nfs/dbraw/zinc/17/59/84/563175984.db2.gz GNYSEVAVKFKYBS-CYBMUJFWSA-N 1 0 440.397 2.760 1 5 IFBFRO NCC[NH2+]CCCCn1c(=O)c2cc([N+](=O)[O-])ccc2c2cnc3cc4c(cc3c21)OCO4 ZINC000096932825 563198983 /nfs/dbraw/zinc/19/89/83/563198983.db2.gz CYXMLEKFIXIOOD-UHFFFAOYSA-N 1 0 449.467 2.668 1 5 IFBFRO COc1ccc([C@@H]2Cc3c([N+](=O)[O-])cccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450841 562987336 /nfs/dbraw/zinc/98/73/36/562987336.db2.gz DNGRBKGBPLWGQC-PGRDOPGGSA-N 1 0 441.484 2.770 1 5 IFBFRO COc1cc2c(cc1OC)c1nnc3cc4c(cc3c1n([C@H](C)C[NH+](C)C)c2=O)OCO4 ZINC000013649122 562998812 /nfs/dbraw/zinc/99/88/12/562998812.db2.gz IAZKLGONZZCWLY-GFCCVEGCSA-N 1 0 436.468 2.966 1 5 IFBFRO COc1cc2c(cc1OC)c1nnc3cc4c(cc3c1n([C@@H](C)C[NH+](C)C)c2=O)OCO4 ZINC000013649120 562998823 /nfs/dbraw/zinc/99/88/23/562998823.db2.gz IAZKLGONZZCWLY-LBPRGKRZSA-N 1 0 436.468 2.966 1 5 IFBFRO C[NH+](C)C[C@H](O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3O)n2)cc1 ZINC000045231028 563126215 /nfs/dbraw/zinc/12/62/15/563126215.db2.gz QMUIWAXTGGBBKF-HNNXBMFYSA-N 1 0 440.460 2.879 1 5 IFBFRO O=[N+]([O-])c1ccc(CN2[C@H](COCc3ccccc3)[C@@H]([NH+]3CCCC3)CS2(=O)=O)cc1 ZINC000072141322 563164661 /nfs/dbraw/zinc/16/46/61/563164661.db2.gz MQTZNDOIPYYYFE-YADHBBJMSA-N 1 0 445.541 2.790 3 5 IFBFRO O=C(NC1CC[NH2+]CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096939887 563200060 /nfs/dbraw/zinc/20/00/60/563200060.db2.gz WPCKTHWXJWRNOP-UHFFFAOYSA-N 1 0 440.412 2.935 1 5 IFBFRO CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21 ZINC000043080027 563118564 /nfs/dbraw/zinc/11/85/64/563118564.db2.gz PQWNFMNMXNWVME-UHFFFAOYSA-N 1 0 438.419 2.682 1 5 IFBFRO