smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCNC(=O)c1cccc2c1nc1ccccc1c2Nc1cc(N)cc(CO)c1 ZINC000027524641 563043083 /nfs/dbraw/zinc/04/30/83/563043083.db2.gz MLRHVSWPLFBHCU-UHFFFAOYSA-N 1 0 429.524 3.498 1 10 IGCFRO COc1cc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc(I)c1OC ZINC000028001366 563049247 /nfs/dbraw/zinc/04/92/47/563049247.db2.gz SZJVEHVGTZMPSL-CQSZACIVSA-N 1 0 441.265 3.149 1 10 IGCFRO CCOC(=O)COc1cccc2c1ccc1nc3cccc(C(=O)NCC[NH+](C)C)c3nc12 ZINC000027858346 563047489 /nfs/dbraw/zinc/04/74/89/563047489.db2.gz OCJYFEUOQDYVDJ-UHFFFAOYSA-N 1 0 446.507 3.170 1 10 IGCFRO CN(C)c1ccc(C=Cc2cc(C=Cc3ccc(N(C)C)cc3)[n+]3nn(C)nc3n2)cc1 ZINC000005127452 562943850 /nfs/dbraw/zinc/94/38/50/562943850.db2.gz XLMGRWKCSOTYOM-IRWMSUPXSA-N 1 0 426.548 3.422 1 10 IGCFRO CC[NH+](CC)CCn1nc2c3c1ccc(NCCN1CCOCC1)c3C(=O)c1ccccc1-2 ZINC000028759644 563063607 /nfs/dbraw/zinc/06/36/07/563063607.db2.gz DSBFQKWGMMGSTP-UHFFFAOYSA-N 1 0 447.583 3.334 1 10 IGCFRO CS(=O)(=O)N(C[C@@H](O)CO)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026852163 563037819 /nfs/dbraw/zinc/03/78/19/563037819.db2.gz HUOOILUGIKJXKL-GOSISDBHSA-N 1 0 437.521 3.251 1 10 IGCFRO CCOC(=O)[C@@H]1Cc2cc(Cc3cc(C[NH3+])c([O-])c(C[NH3+])c3)c(Cl)c(Cl)c2O1 ZINC000027653833 563045252 /nfs/dbraw/zinc/04/52/52/563045252.db2.gz KWFPYBMKTQYIMI-HNNXBMFYSA-N 1 0 425.312 3.074 1 10 IGCFRO CC[N@@H+]1CC[C@H]2c3c(O)c(O)ccc3C[C@@H]1[C@]2(O)CCCN(C)C(=O)/C=C/c1ccoc1 ZINC000095594575 563191094 /nfs/dbraw/zinc/19/10/94/563191094.db2.gz SAOYHLZQJFKNNK-IFVYDKLZSA-N 1 0 440.540 3.108 1 10 IGCFRO CCNC(=O)Oc1cccc2c1ccc1nc3cccc(C(=O)NCC[NH+](C)C)c3nc12 ZINC000027850081 563047305 /nfs/dbraw/zinc/04/73/05/563047305.db2.gz HUGNQLRMXGSIFH-UHFFFAOYSA-N 1 0 431.496 3.336 1 10 IGCFRO Cn1nccc1C(=O)NC[C@@H]1CCC2(CC[NH+](Cc3c(O)ccc4ccccc43)CC2)O1 ZINC000011911213 562979792 /nfs/dbraw/zinc/97/97/92/562979792.db2.gz XPWCONMUBPQYAH-IBGZPJMESA-N 1 0 434.540 3.223 1 10 IGCFRO CCOC(=O)[C@H]1Cc2cc(Cc3cc(C[NH3+])c([O-])c(C[NH3+])c3)c(Cl)c(Cl)c2O1 ZINC000027653837 563045234 /nfs/dbraw/zinc/04/52/34/563045234.db2.gz KWFPYBMKTQYIMI-OAHLLOKOSA-N 1 0 425.312 3.074 1 10 IGCFRO COc1cc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc(I)c1OC ZINC000028001361 563049222 /nfs/dbraw/zinc/04/92/22/563049222.db2.gz SZJVEHVGTZMPSL-AWEZNQCLSA-N 1 0 441.265 3.149 1 10 IGCFRO CCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CC[NH+](CC)CC2)c1 ZINC000040565655 563104872 /nfs/dbraw/zinc/10/48/72/563104872.db2.gz IRTLLHBENDOFNZ-UHFFFAOYSA-N 1 0 435.528 3.124 1 10 IGCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)cc1 ZINC000040861035 563108018 /nfs/dbraw/zinc/10/80/18/563108018.db2.gz RLJNOVFKZCYMTH-UHFFFAOYSA-N 1 0 433.556 3.213 1 10 in-vitro IGCFRO C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3Cc4c(nccc4-c4cccc(F)c4)O3)cc2)CC1 ZINC000061904381 563148129 /nfs/dbraw/zinc/14/81/29/563148129.db2.gz IHHDAKVQWYDGJA-DEOSSOPVSA-N 1 0 446.526 3.259 3 10 IGCFRO C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3Cc4c(nccc4-c4cccc(F)c4)O3)cc2)CC1 ZINC000061904382 563148168 /nfs/dbraw/zinc/14/81/68/563148168.db2.gz IHHDAKVQWYDGJA-XMMPIXPASA-N 1 0 446.526 3.259 3 10 IGCFRO C[NH+](C)CCn1nc2c3c1ccc(NCC/C=C/CCN1CC1)c3C(=O)c1ccncc1-2 ZINC000095586550 563189302 /nfs/dbraw/zinc/18/93/02/563189302.db2.gz OHYWXRFHVAUUOW-ONEGZZNKSA-N 1 0 430.556 3.268 1 10 IGCFRO C[NH+](C)CCn1nc2c3c1ccc(NCC/C=C\CCN1CC1)c3C(=O)c1ccncc1-2 ZINC000095588901 563189476 /nfs/dbraw/zinc/18/94/76/563189476.db2.gz OHYWXRFHVAUUOW-ARJAWSKDSA-N 1 0 430.556 3.268 1 10 IGCFRO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccccc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095599240 563192441 /nfs/dbraw/zinc/19/24/41/563192441.db2.gz HWXSLMBRTOGLCI-OHUGHZGNSA-N 1 0 439.600 3.034 1 10 IGCFRO COc1ccc(C(=O)N[C@@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccccc2O)cc1 ZINC000013534832 562992388 /nfs/dbraw/zinc/99/23/88/562992388.db2.gz LRYAQLNZHVFVFP-HSZRJFAPSA-N 1 0 439.556 3.109 1 10 IGCFRO COc1cccc2c1ccc1nc3cccc(C(=O)NC[C@@H](C[NH+](C)C)N(C)C)c3nc12 ZINC000027858517 563047470 /nfs/dbraw/zinc/04/74/70/563047470.db2.gz SPEICNFQPKVNFM-INIZCTEOSA-N 1 0 431.540 3.166 1 10 IGCFRO NC(=O)c1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000013582443 562994798 /nfs/dbraw/zinc/99/47/98/562994798.db2.gz JVGGPWIASBTPGW-UHFFFAOYSA-N 1 0 434.540 3.183 1 10 IGCFRO Cc1n(CC(C)C)c2c([n+]1CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1C2=O ZINC000017353739 563021899 /nfs/dbraw/zinc/02/18/99/563021899.db2.gz VWFYEZXCSWJCDM-UHFFFAOYSA-N 1 0 432.456 3.307 1 10 IGCFRO COc1ccc(C(=O)N[C@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccccc2O)cc1 ZINC000026377200 563031164 /nfs/dbraw/zinc/03/11/64/563031164.db2.gz LRYAQLNZHVFVFP-QHCPKHFHSA-N 1 0 439.556 3.109 1 10 IGCFRO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@H+](CCCOc3ccc(N)cc3)C1)CC2 ZINC000013558950 562993657 /nfs/dbraw/zinc/99/36/57/562993657.db2.gz FOHNDPKHUOZSGF-HXUWFJFHSA-N 1 0 439.556 3.218 1 10 IGCFRO COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(N4CC[NH+](C)CC4)cc3)C[C@H]1C=N2 ZINC000049808187 563140343 /nfs/dbraw/zinc/14/03/43/563140343.db2.gz COXHJKMNQZBHMB-FQEVSTJZSA-N 1 0 432.524 3.427 1 10 IGCFRO CC(=O)Nc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1I ZINC000013758578 563004673 /nfs/dbraw/zinc/00/46/73/563004673.db2.gz RYXNEHUZFJQFDO-MRXNPFEDSA-N 1 0 438.265 3.090 1 10 IGCFRO COc1cccc2c1ccc1nc3cccc(C(=O)NC[C@H](C[NH+](C)C)N(C)C)c3nc12 ZINC000027858523 563047442 /nfs/dbraw/zinc/04/74/42/563047442.db2.gz SPEICNFQPKVNFM-MRXNPFEDSA-N 1 0 431.540 3.166 1 10 IGCFRO Cn1nccc1C(=O)NC[C@H]1CCC2(CC[NH+](Cc3c(O)ccc4ccccc43)CC2)O1 ZINC000011911214 562979782 /nfs/dbraw/zinc/97/97/82/562979782.db2.gz XPWCONMUBPQYAH-LJQANCHMSA-N 1 0 434.540 3.223 1 10 IGCFRO C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3Cc4c(nccc4-c4ccccc4)O3)cc2)CC1 ZINC000061908974 563149068 /nfs/dbraw/zinc/14/90/68/563149068.db2.gz GAPANDJLCBYXQE-XMMPIXPASA-N 1 0 428.536 3.120 3 10 IGCFRO COc1ccc(N2CC[NH+](CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c(OC)c1 ZINC000013582441 562994781 /nfs/dbraw/zinc/99/47/81/562994781.db2.gz BACQGYHNOMRIBQ-UHFFFAOYSA-N 1 0 436.556 3.429 1 10 IGCFRO Cn1c(=O)cc(-c2ccncc2F)nc1N1CC[NH2+][C@@H](c2ccc(N3CCCCC3)cc2)C1 ZINC000035902450 563090360 /nfs/dbraw/zinc/09/03/60/563090360.db2.gz WZLGDAVCIJNTRF-HSZRJFAPSA-N 1 0 448.546 3.123 1 10 IGCFRO C[NH+](C)CCn1nc2c3c1ccc(NCCCCCCN1CC1)c3C(=O)c1ccncc1-2 ZINC000095590411 563189986 /nfs/dbraw/zinc/18/99/86/563189986.db2.gz GRCPSNKHDDMKCB-UHFFFAOYSA-N 1 0 432.572 3.492 1 10 IGCFRO Nc1ccc(N2CCN(C(=O)CCCCOc3ccc4[nH]cc(CC[NH3+])c4c3)CC2)cc1 ZINC000013743217 563003603 /nfs/dbraw/zinc/00/36/03/563003603.db2.gz YXFPYPSMRFWEDO-UHFFFAOYSA-N 1 0 435.572 3.149 1 10 IGCFRO CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cc[n+](C)c2ccccc12 ZINC000028103028 563050625 /nfs/dbraw/zinc/05/06/25/563050625.db2.gz FBNJNLATLDHBMU-ZNTNEXAZSA-N 1 0 432.594 3.044 1 10 IGCFRO CC(=O)Nc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1I ZINC000013758576 563004676 /nfs/dbraw/zinc/00/46/76/563004676.db2.gz RYXNEHUZFJQFDO-INIZCTEOSA-N 1 0 438.265 3.090 1 10 IGCFRO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@H+](CCCOc3ccc(N)cc3)C1)CC2 ZINC000013558951 562993676 /nfs/dbraw/zinc/99/36/76/562993676.db2.gz FOHNDPKHUOZSGF-FQEVSTJZSA-N 1 0 439.556 3.218 1 10 IGCFRO CS(=O)(=O)N(C[C@H](O)CO)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026852169 563037788 /nfs/dbraw/zinc/03/77/88/563037788.db2.gz HUOOILUGIKJXKL-SFHVURJKSA-N 1 0 437.521 3.251 1 10 IGCFRO CC(=O)NCCCCCNc1ccc(NCC[NH+](C)C)c2c1C(=O)c1ccccc1C2=O ZINC000028769793 563064315 /nfs/dbraw/zinc/06/43/15/563064315.db2.gz QYSXOBLSSUSVDA-UHFFFAOYSA-N 1 0 436.556 3.154 1 10 IGCFRO [NH3+]CCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(Br)ccc1-2 ZINC000028711248 563062714 /nfs/dbraw/zinc/06/27/14/563062714.db2.gz KIYWGTOKMCTYCA-UHFFFAOYSA-N 1 0 428.242 3.232 1 10 IGCFRO [NH3+]CCCn1c2c(c3ccc(Br)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3 ZINC000066251993 563160076 /nfs/dbraw/zinc/16/00/76/563160076.db2.gz IBXDLMYGKVYFEZ-UHFFFAOYSA-N 1 0 427.254 3.053 1 10 IGCFRO CC(C)(Cc1ccc(NS(=O)(=O)Nc2ccccc2)cc1)[NH2+]C[C@H](O)c1cccnc1 ZINC000026966233 563038319 /nfs/dbraw/zinc/03/83/19/563038319.db2.gz OQTLICRXUFZXIH-QFIPXVFZSA-N 1 0 440.569 3.495 1 10 IGCFRO C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3Cc4c(nccc4-c4ccccc4)O3)cc2)CC1 ZINC000061908973 563149048 /nfs/dbraw/zinc/14/90/48/563149048.db2.gz GAPANDJLCBYXQE-DEOSSOPVSA-N 1 0 428.536 3.120 3 10 IGCFRO