smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)[C@H]1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 ZINC000012749408 562983178 /nfs/dbraw/zinc/98/31/78/562983178.db2.gz KJYLCFIPZIASKR-VWLOTQADSA-N 1 3 449.639 4.329 3 0 IIAFHO CN1CCN(Cc2ccc(-c3cc(NCC[NH+]4CCCC4)c4ccccc4n3)cc2)CC1 ZINC000028244961 563052107 /nfs/dbraw/zinc/05/21/07/563052107.db2.gz NDTYASFBSVRPEU-UHFFFAOYSA-N 1 3 429.612 4.157 1 0 IIAFHO OC[C@H]([NH2+]C1CCN(CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1 ZINC000013802572 563007997 /nfs/dbraw/zinc/00/79/97/563007997.db2.gz ZLFLXBCKFALASU-MHZLTWQESA-N 1 3 443.595 4.074 1 0 IIAFHO COc1cc2c(cc1NCC[NH+](C)C)ncc(C(N)=O)c2Nc1cccc(Cl)c1Cl ZINC000040420735 563102170 /nfs/dbraw/zinc/10/21/70/563102170.db2.gz FITSFJVQDQVDRK-UHFFFAOYSA-N 1 3 448.354 4.366 1 0 IIAFHO O=C(c1ccc(Cl)cc1)C1CCN(CCCOc2ccc3c(c2)CC[NH2+]CC3)CC1 ZINC000045188015 563123020 /nfs/dbraw/zinc/12/30/20/563123020.db2.gz UBXUXJSZEXKVNI-UHFFFAOYSA-N 1 3 426.988 4.392 1 0 IIAFHO c1[nH]c2cnccc2c1CN1CCC2(CC1)C[N@H+](CC1CCOCC1)Cc1ccccc1O2 ZINC000045323230 563130627 /nfs/dbraw/zinc/13/06/27/563130627.db2.gz AQUCOIQMWNBJFT-UHFFFAOYSA-N 1 3 446.595 4.219 1 0 IIAFHO c1[nH]c2cnccc2c1CN1CCC2(CC1)C[N@@H+](CC1CCOCC1)Cc1ccccc1O2 ZINC000045323230 563130629 /nfs/dbraw/zinc/13/06/29/563130629.db2.gz AQUCOIQMWNBJFT-UHFFFAOYSA-N 1 3 446.595 4.219 1 0 IIAFHO N[C@@H](CCCC[NH3+])C(=O)N1CCCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000003823295 562938926 /nfs/dbraw/zinc/93/89/26/562938926.db2.gz XHZYTYJPCRJKHV-FCHUYYIVSA-N 1 3 445.500 4.132 1 0 IIAFHO O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc([C@@H]3CCC[NH2+]3)n2)CC1 ZINC000027556040 563043747 /nfs/dbraw/zinc/04/37/47/563043747.db2.gz WGOPVMFYWAYOBI-NRFANRHFSA-N 1 3 447.410 4.455 1 0 IIAFHO CCC[N@H+](CCN1CCN(c2ccnc3ccccc32)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000045368361 563133250 /nfs/dbraw/zinc/13/32/50/563133250.db2.gz MDTYNDPHGHTQTJ-QHCPKHFHSA-N 1 3 444.623 4.332 1 0 IIAFHO CCC[N@@H+](CCN1CCN(c2ccnc3ccccc32)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000045368361 563133251 /nfs/dbraw/zinc/13/32/51/563133251.db2.gz MDTYNDPHGHTQTJ-QHCPKHFHSA-N 1 3 444.623 4.332 1 0 IIAFHO C[NH+]1CCC(NCc2cccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)c2)CC1 ZINC000045334930 563131170 /nfs/dbraw/zinc/13/11/70/563131170.db2.gz SISFAEMTKGVYHB-UHFFFAOYSA-N 1 3 449.620 4.016 1 0 IIAFHO c1[nH]c2ccc(-n3cnnc3)cc2c1CCC[NH+]1CCC(N[C@@H]2CCc3ccccc32)CC1 ZINC000013802557 563007978 /nfs/dbraw/zinc/00/79/78/563007978.db2.gz MOYKUUSYBCKGFS-HHHXNRCGSA-N 1 3 440.595 4.423 1 0 IIAFHO CN1CCN([C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H]([NH+]6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CC1 ZINC000022859381 563025745 /nfs/dbraw/zinc/02/57/45/563025745.db2.gz OXHRDUFEBLJRIY-JWLDDNKLSA-N 1 3 441.704 4.000 1 0 IIAFHO COCCCOc1cc(CN(C[C@H]2C[NH2+]C[C@@H]2Cc2ccccc2)C(C)C)ccc1OC ZINC000034661950 563086854 /nfs/dbraw/zinc/08/68/54/563086854.db2.gz VIWDMAIINMWKQU-LOSJGSFVSA-N 1 3 440.628 4.399 1 0 IIAFHO O[C@@H](C[NH2+]CC1CCN(CCC(F)(F)F)CC1)COc1cccc2[nH]c3ccccc3c21 ZINC000013819005 563009755 /nfs/dbraw/zinc/00/97/55/563009755.db2.gz KYEXTNNLWDSEAZ-SFHVURJKSA-N 1 3 449.517 4.315 1 0 IIAFHO CN(C)CCNC(=O)C(C[NH3+])(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1 ZINC000066078686 563157877 /nfs/dbraw/zinc/15/78/77/563157877.db2.gz FNXFJUOOAZHTFL-UHFFFAOYSA-N 1 3 439.603 4.401 1 0 IIAFHO C[C@H]([NH2+]C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1)c1ccccc1 ZINC000013794109 563007011 /nfs/dbraw/zinc/00/70/11/563007011.db2.gz YFFOJTGAWSVILK-UNMCSNQZSA-N 1 3 428.584 4.023 1 0 IIAFHO [NH3+][C@@H](CC(=O)NC1(c2ccccc2)CCN(Cc2ccccc2)CC1)Cc1ccccc1F ZINC000040896453 563110486 /nfs/dbraw/zinc/11/04/86/563110486.db2.gz PKJYLMFSXBBDNQ-RUZDIDTESA-N 1 3 445.582 4.393 1 0 IIAFHO [NH3+]CCNc1ccc(Oc2ccc(-c3nc4ccc(C5=NCCN5)cc4s3)cc2)cc1 ZINC000045375060 563133620 /nfs/dbraw/zinc/13/36/20/563133620.db2.gz RQDBGTJEKDXXGV-UHFFFAOYSA-N 1 3 429.549 4.476 1 0 IIAFHO C[C@@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cncn4)cc23)CC1)c1ccccc1 ZINC000013802567 563007967 /nfs/dbraw/zinc/00/79/67/563007967.db2.gz PKLJUXFGICQUNP-HXUWFJFHSA-N 1 3 428.584 4.496 1 0 IIAFHO O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc([C@H]3CCC[NH2+]3)n2)CC1 ZINC000027556042 563043736 /nfs/dbraw/zinc/04/37/36/563043736.db2.gz WGOPVMFYWAYOBI-OAQYLSRUSA-N 1 3 447.410 4.455 1 0 IIAFHO C[N@@H+](CCC(=O)N1CCN(c2ccncc2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000042890911 563116095 /nfs/dbraw/zinc/11/60/95/563116095.db2.gz FEIAOTVBKNOXEF-UHFFFAOYSA-N 1 3 440.591 4.255 1 0 IIAFHO C[N@H+](CCC(=O)N1CCN(c2ccncc2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000042890911 563116097 /nfs/dbraw/zinc/11/60/97/563116097.db2.gz FEIAOTVBKNOXEF-UHFFFAOYSA-N 1 3 440.591 4.255 1 0 IIAFHO Cc1c(C(=O)Nc2ccccc2)[n+](=O)c2cc(CNC/C=C/c3ccccc3)ccc2n1O ZINC000066263634 563161012 /nfs/dbraw/zinc/16/10/12/563161012.db2.gz HWLTXSQTQLENBK-DHZHZOJOSA-O 1 3 441.511 4.157 1 0 IIAFHO C[C@@H](c1ccccc1)N(C)C[C@@H]1CC[N@H+](CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 ZINC000013794115 563007030 /nfs/dbraw/zinc/00/70/30/563007030.db2.gz QYMZFCVJJRAAID-GMAHTHKFSA-N 1 3 442.611 4.365 1 0 IIAFHO C[C@@H](c1ccccc1)N(C)C[C@@H]1CC[N@@H+](CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 ZINC000013794115 563007031 /nfs/dbraw/zinc/00/70/31/563007031.db2.gz QYMZFCVJJRAAID-GMAHTHKFSA-N 1 3 442.611 4.365 1 0 IIAFHO C[C@@H](c1ccccc1)[N@H+](C)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 ZINC000013794115 563007032 /nfs/dbraw/zinc/00/70/32/563007032.db2.gz QYMZFCVJJRAAID-GMAHTHKFSA-N 1 3 442.611 4.365 1 0 IIAFHO C[C@@H](c1ccccc1)[N@@H+](C)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 ZINC000013794115 563007033 /nfs/dbraw/zinc/00/70/33/563007033.db2.gz QYMZFCVJJRAAID-GMAHTHKFSA-N 1 3 442.611 4.365 1 0 IIAFHO CN(CCc1ccccc1)c1ncc(-c2cccc(C[NH2+]CC[C@@H]3CCCN3C)c2)cn1 ZINC000045229044 563125815 /nfs/dbraw/zinc/12/58/15/563125815.db2.gz YHSDVFHRWCKOOT-SANMLTNESA-N 1 3 429.612 4.396 1 0 IIAFHO C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]([NH+]5CCCC5)CC[C@@]43C)[C@@H]1C[C@H](N1CCOCC1)[C@@H]2O ZINC000073242669 563171445 /nfs/dbraw/zinc/17/14/45/563171445.db2.gz ZFHSASAJJFJGCN-XTZJLTRESA-N 1 3 428.661 4.085 1 0 IIAFHO CC[NH+](CC)[C@@H]1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 ZINC000012749404 562983172 /nfs/dbraw/zinc/98/31/72/562983172.db2.gz KJYLCFIPZIASKR-RUZDIDTESA-N 1 3 449.639 4.329 3 0 IIAFHO C[NH+]1CCC(NCc2cccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)c2)CC1 ZINC000045324286 563130832 /nfs/dbraw/zinc/13/08/32/563130832.db2.gz UNZVQFYBJFBZQU-UHFFFAOYSA-N 1 3 449.620 4.016 1 0 IIAFHO CC(C)(NC[C@@H]1CC[N@H+](CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 ZINC000013794101 563007044 /nfs/dbraw/zinc/00/70/44/563007044.db2.gz RKAKHLWCVBGMID-FQEVSTJZSA-N 1 3 428.584 4.138 1 0 IIAFHO CC(C)(NC[C@@H]1CC[N@@H+](CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 ZINC000013794101 563007045 /nfs/dbraw/zinc/00/70/45/563007045.db2.gz RKAKHLWCVBGMID-FQEVSTJZSA-N 1 3 428.584 4.138 1 0 IIAFHO CC(C)([NH2+]C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 ZINC000013794101 563007047 /nfs/dbraw/zinc/00/70/47/563007047.db2.gz RKAKHLWCVBGMID-FQEVSTJZSA-N 1 3 428.584 4.138 1 0 IIAFHO CC(C)(C)C[NH2+]CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000027628860 563044741 /nfs/dbraw/zinc/04/47/41/563044741.db2.gz GDQGTMDWRHVJEK-UHFFFAOYSA-N 1 3 432.056 4.334 1 0 IIAFHO CCC[N@H+](CCN1CCN(c2ccnc3ccccc32)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000045254542 563127023 /nfs/dbraw/zinc/12/70/23/563127023.db2.gz WBZRGAFDKQUGFB-XMMPIXPASA-N 1 3 444.623 4.332 1 0 IIAFHO CCC[N@@H+](CCN1CCN(c2ccnc3ccccc32)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000045254542 563127024 /nfs/dbraw/zinc/12/70/24/563127024.db2.gz WBZRGAFDKQUGFB-XMMPIXPASA-N 1 3 444.623 4.332 1 0 IIAFHO CC(C)NC(=N)Nc1ccc(-c2ccc(-c3ccc(NC(=[NH2+])NC(C)C)cn3)cc2)nc1 ZINC000040895611 563110371 /nfs/dbraw/zinc/11/03/71/563110371.db2.gz UFSLYFKVCKTAEG-UHFFFAOYSA-N 1 3 430.560 4.500 1 0 IIAFHO C[C@H]([NH2+]C[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1 ZINC000027761013 563046919 /nfs/dbraw/zinc/04/69/19/563046919.db2.gz IKUAJUBZHRXQPW-PTLVVNQVSA-N 1 3 446.595 4.034 1 0 IIAFHO N[C@@H](CCCC[NH3+])C(=O)N1CCCC[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000013907519 563013980 /nfs/dbraw/zinc/01/39/80/563013980.db2.gz XHZYTYJPCRJKHV-VXKWHMMOSA-N 1 3 445.500 4.132 1 0 IIAFHO Cc1cccc(N2CC[NH+](CCCCCCN3CCN(c4cccc(C)n4)CC3)CC2)c1 ZINC000053314426 563142217 /nfs/dbraw/zinc/14/22/17/563142217.db2.gz PBQPCCMEDMVKBH-UHFFFAOYSA-N 1 3 435.660 4.203 1 0 IIAFHO CCN(CC)CCOc1ccc2c(c1)S(=O)c1cc(OCC[NH+](CC)CC)ccc1-2 ZINC000082154683 563173542 /nfs/dbraw/zinc/17/35/42/563173542.db2.gz UJARZWVISDTJTE-UHFFFAOYSA-N 1 3 430.614 4.275 1 0 IIAFHO CN(C)CCCNc1nc2cc(OCCC[NH+](C)C)ccc2c2c1C(=O)c1ccccc1-2 ZINC000045498390 563134696 /nfs/dbraw/zinc/13/46/96/563134696.db2.gz FFDYOKKWJHHLAV-UHFFFAOYSA-N 1 3 432.568 4.140 1 0 IIAFHO COc1ccc2c(c1)n(C)c1c2C2(CCN(Cc3ccc(Cl)cc3)CC2)C[NH2+][C@H]1CO ZINC000095796011 563194472 /nfs/dbraw/zinc/19/44/72/563194472.db2.gz MPBINKULMNZBIT-NRFANRHFSA-N 1 3 439.987 4.011 1 0 IIAFHO CN(CCc1ccccc1)c1ncc(-c2cccc(C[NH2+]CC[C@H]3CCCN3C)c2)cn1 ZINC000045229040 563125857 /nfs/dbraw/zinc/12/58/57/563125857.db2.gz YHSDVFHRWCKOOT-AREMUKBSSA-N 1 3 429.612 4.396 1 0 IIAFHO CCC(=O)N(CCCCCCCCCNC(N)=[NH2+])C1CCN(CCc2ccccc2)CC1 ZINC000066113849 563159185 /nfs/dbraw/zinc/15/91/85/563159185.db2.gz LOMRGEGRUSYKGO-UHFFFAOYSA-N 1 3 443.680 4.146 1 0 IIAFHO c1[nH]c2ccc(-n3cnnc3)cc2c1CCC[NH+]1CCC(N[C@H]2CCc3ccccc32)CC1 ZINC000013802559 563008006 /nfs/dbraw/zinc/00/80/06/563008006.db2.gz MOYKUUSYBCKGFS-MHZLTWQESA-N 1 3 440.595 4.423 1 0 IIAFHO C[NH+](CCCn1c(N)nc2cc(Cl)ccc21)CCCn1c(N)nc2cc(Cl)ccc21 ZINC000029408455 563079690 /nfs/dbraw/zinc/07/96/90/563079690.db2.gz UXGZLHASFJCVIK-UHFFFAOYSA-N 1 3 446.386 4.269 1 0 IIAFHO CCC[N@H+](CCN1CCN(c2ccnc3ccccc32)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045254544 563127048 /nfs/dbraw/zinc/12/70/48/563127048.db2.gz WBZRGAFDKQUGFB-DEOSSOPVSA-N 1 3 444.623 4.332 1 0 IIAFHO CCC[N@@H+](CCN1CCN(c2ccnc3ccccc32)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045254544 563127049 /nfs/dbraw/zinc/12/70/49/563127049.db2.gz WBZRGAFDKQUGFB-DEOSSOPVSA-N 1 3 444.623 4.332 1 0 IIAFHO COCCCOc1cc(CN(C[C@@H]2C[NH2+]C[C@@H]2Cc2ccccc2)C(C)C)ccc1OC ZINC000095583842 563188452 /nfs/dbraw/zinc/18/84/52/563188452.db2.gz VIWDMAIINMWKQU-DQEYMECFSA-N 1 3 440.628 4.399 1 0 IIAFHO COc1ccc2c(c1)n(C)c1c2C2(CCN(Cc3ccccc3Cl)CC2)C[NH2+][C@@H]1CO ZINC000095796159 563194566 /nfs/dbraw/zinc/19/45/66/563194566.db2.gz YFIUIDDMASQDMF-OAQYLSRUSA-N 1 3 439.987 4.011 1 0 IIAFHO