smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(Nc2cc(N3CC[NH+](C)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc(OC)c1OC ZINC000003741840 552412852 /nfs/dbraw/zinc/41/28/52/552412852.db2.gz UKUPSRMSSMVNBO-UHFFFAOYSA-N 1 1 500.555 4.560 50 10 KJCAMO CC[NH+]1CCN(c2cc(Nc3cc(OC)c(OC)c(OC)c3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009780354 553307357 /nfs/dbraw/zinc/30/73/57/553307357.db2.gz XFNXYXQRVIVOSF-UHFFFAOYSA-N 1 1 514.582 4.951 50 10 KJCAMO CC(C)c1ccc2c(c1)[C@H](N1CC[NH+](CCO)CC1)Cc1cc(I)ccc1S2 ZINC000019801742 553617526 /nfs/dbraw/zinc/61/75/26/553617526.db2.gz LIMCNUXBDPXQLR-OAQYLSRUSA-N 1 1 508.469 4.773 50 10 KJCAMO CC(C)c1ccc2c(c1)[C@@H](N1CC[NH+](CCO)CC1)Cc1cc(I)ccc1S2 ZINC000019801744 553617595 /nfs/dbraw/zinc/61/75/95/553617595.db2.gz LIMCNUXBDPXQLR-NRFANRHFSA-N 1 1 508.469 4.773 50 10 KJCAMO CCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(C(=O)OCC)cc3)ccc21 ZINC000020731575 553692177 /nfs/dbraw/zinc/69/21/77/553692177.db2.gz VIIKMTPFNFXYPD-UHFFFAOYSA-N 1 1 538.758 4.947 50 10 KJCAMO COc1ccc(N2CCN(c3cc(C(=O)NCCC[N@H+]4CCCC[C@@H]4C)c4ccccc4n3)CC2)cc1 ZINC000023440117 553778243 /nfs/dbraw/zinc/77/82/43/553778243.db2.gz YPJPQMHRFURCQY-QHCPKHFHSA-N 1 1 501.675 4.564 50 10 KJCAMO COc1ccc(N2CCN(c3cc(C(=O)NCCC[N@H+]4CCCC[C@H]4C)c4ccccc4n3)CC2)cc1 ZINC000023440120 553778182 /nfs/dbraw/zinc/77/81/82/553778182.db2.gz YPJPQMHRFURCQY-HSZRJFAPSA-N 1 1 501.675 4.564 50 10 KJCAMO COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCCC[NH+]4CCN(C)CC4)cc2)CCCCC3)c1 ZINC000033114817 553910786 /nfs/dbraw/zinc/91/07/86/553910786.db2.gz ADKRBBZOWGKKMZ-UHFFFAOYSA-N 1 1 500.687 4.789 50 10 KJCAMO COc1cc(NC(=O)Nc2ccc(N3CCC[N@@H+](Cc4ccc(N(C)C)cc4)CC3)nc2)cc(OC)c1 ZINC000034682130 553985586 /nfs/dbraw/zinc/98/55/86/553985586.db2.gz QZGXGYZWSNZDMZ-UHFFFAOYSA-N 1 1 504.635 4.521 50 10 KJCAMO CCCC[C@@H](CC)CN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000097946315 553778509 /nfs/dbraw/zinc/77/85/09/553778509.db2.gz WAFFNGQZMJFKLV-XIBJSWNYSA-N 1 1 557.786 4.555 50 10 KJCAMO CCCC[C@H](CC)CN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000097946316 553778417 /nfs/dbraw/zinc/77/84/17/553778417.db2.gz WAFFNGQZMJFKLV-ABCSWIFBSA-N 1 1 557.786 4.555 50 10 KJCAMO CCCC[C@H](CC)CN1C(=O)/C(=C\c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000101123883 554644411 /nfs/dbraw/zinc/64/44/11/554644411.db2.gz WAFFNGQZMJFKLV-XJQMLFBMSA-N 1 1 557.786 4.555 50 10 KJCAMO CCCC[C@@H](CC)CN1C(=O)/C(=C\c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000101123888 554644423 /nfs/dbraw/zinc/64/44/23/554644423.db2.gz WAFFNGQZMJFKLV-MFTRDONSSA-N 1 1 557.786 4.555 50 10 KJCAMO COCCNc1cc(N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000101433131 554771596 /nfs/dbraw/zinc/77/15/96/554771596.db2.gz SBRGIZAFEYEWHU-UHFFFAOYSA-N 1 1 533.028 4.952 50 10 KJCAMO COc1ccccc1-c1ccc(C(=O)NCc2ccc3c(c2)CCCN3C)c(N2CCC([N@H+]3CCC[C@H](CO)C3)CC2)n1 ZINC000101507090 554791211 /nfs/dbraw/zinc/79/12/11/554791211.db2.gz DZWUQHHFZGWCIO-SANMLTNESA-N 1 1 583.777 4.743 50 10 KJCAMO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]3c4ccccc4C(=O)N(CC(C)C)[C@@H]3c3cccs3)CC2)cc1 ZINC000101843494 554843083 /nfs/dbraw/zinc/84/30/83/554843083.db2.gz MYJHILUYYXOUMW-FQLXRVMXSA-N 1 1 546.737 4.632 50 10 KJCAMO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]3c4ccccc4C(=O)N(CC(C)C)[C@H]3c3cccs3)CC2)cc1 ZINC000101843499 554843007 /nfs/dbraw/zinc/84/30/07/554843007.db2.gz MYJHILUYYXOUMW-WDYNHAJCSA-N 1 1 546.737 4.632 50 10 KJCAMO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3c4ccccc4C(=O)N(CC(C)C)[C@@H]3c3cccs3)CC2)cc1 ZINC000101843506 554843019 /nfs/dbraw/zinc/84/30/19/554843019.db2.gz MYJHILUYYXOUMW-URLMMPGGSA-N 1 1 546.737 4.632 50 10 KJCAMO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3c4ccccc4C(=O)N(CC(C)C)[C@H]3c3cccs3)CC2)cc1 ZINC000101843510 554842969 /nfs/dbraw/zinc/84/29/69/554842969.db2.gz MYJHILUYYXOUMW-VMPREFPWSA-N 1 1 546.737 4.632 50 10 KJCAMO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)[N@@H+](Cc3cccc(OC)c3O)C2)cc1 ZINC000101881076 554845908 /nfs/dbraw/zinc/84/59/08/554845908.db2.gz ZTRLULZCBYMWON-SQHAQQRYSA-N 1 1 551.684 4.633 50 10 KJCAMO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]3c4ccccc4C(=O)N(C4CCCC4)[C@@H]3c3cccs3)CC2)cc1 ZINC000101979261 554863425 /nfs/dbraw/zinc/86/34/25/554863425.db2.gz NGGAEFQZQORXGV-LOYHVIPDSA-N 1 1 558.748 4.918 50 10 KJCAMO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3c4ccccc4C(=O)N(C4CCCC4)[C@@H]3c3cccs3)CC2)cc1 ZINC000101979266 554863406 /nfs/dbraw/zinc/86/34/06/554863406.db2.gz NGGAEFQZQORXGV-XZWHSSHBSA-N 1 1 558.748 4.918 50 10 KJCAMO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]3c4ccccc4C(=O)N(C4CCCC4)[C@H]3c3cccs3)CC2)cc1 ZINC000101979271 554863368 /nfs/dbraw/zinc/86/33/68/554863368.db2.gz NGGAEFQZQORXGV-IHLOFXLRSA-N 1 1 558.748 4.918 50 10 KJCAMO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3c4ccccc4C(=O)N(C4CCCC4)[C@H]3c3cccs3)CC2)cc1 ZINC000101979276 554863393 /nfs/dbraw/zinc/86/33/93/554863393.db2.gz NGGAEFQZQORXGV-KYJUHHDHSA-N 1 1 558.748 4.918 50 10 KJCAMO CCOc1cccc(C[N@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)c1O ZINC000102081084 554875821 /nfs/dbraw/zinc/87/58/21/554875821.db2.gz LSLTYIZRBJHDLF-AMGIVPHBSA-N 1 1 575.710 4.890 50 10 KJCAMO CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(-c3cccnc3)c(O)c(C[NH+]3CCN(CCOCCO)CC3)c21 ZINC000102704516 555013926 /nfs/dbraw/zinc/01/39/26/555013926.db2.gz WZXJHFJIAYWSTP-UHFFFAOYSA-N 1 1 604.773 4.541 50 10 KJCAMO COc1ccc(N2CC[NH+](CCCn3c(=O)c4sccc4nc3SCc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000102750772 555044226 /nfs/dbraw/zinc/04/42/26/555044226.db2.gz LNPAOZKWXBYIEB-UHFFFAOYSA-N 1 1 551.694 4.879 50 10 KJCAMO COc1ccc(N2CC[NH+](CCCn3c(=O)c4sccc4nc3SCc3cc(=O)n4cc(Cl)ccc4n3)CC2)cc1 ZINC000102751189 555044540 /nfs/dbraw/zinc/04/45/40/555044540.db2.gz WPMOJURCDHZWQN-UHFFFAOYSA-N 1 1 609.177 4.633 50 10 KJCAMO COc1ccccc1-c1ccc(C(=O)NCc2ccc3c(c2)CCCN3C)c(N2CCC([N@H+]3CCC[C@@H](CO)C3)CC2)n1 ZINC000104342133 571379328 /nfs/dbraw/zinc/37/93/28/571379328.db2.gz DZWUQHHFZGWCIO-AREMUKBSSA-N 1 1 583.777 4.743 50 10 KJCAMO Oc1c(I)cc(I)cc1CN1CC[N@H+]2CCC[C@@H]2[C@@H]1C1CCCCC1 ZINC000106917153 1066405454 /nfs/dbraw/zinc/40/54/54/1066405454.db2.gz IPBVJTRJZHRMMT-MOPGFXCFSA-N 1 1 566.265 4.830 50 10 KJCAMO Oc1c(I)cc(I)cc1CN1CC[N@@H+]2CCC[C@@H]2[C@@H]1C1CCCCC1 ZINC000106917153 1066405446 /nfs/dbraw/zinc/40/54/46/1066405446.db2.gz IPBVJTRJZHRMMT-MOPGFXCFSA-N 1 1 566.265 4.830 50 10 KJCAMO CC1CC[NH+](CC2CCN(Cc3cc(I)cc(I)c3O)CC2)CC1 ZINC000205260878 1066470074 /nfs/dbraw/zinc/47/00/74/1066470074.db2.gz IOOJGNNCNOZTJN-UHFFFAOYSA-N 1 1 554.254 4.545 50 10 KJCAMO CC1CC[NH+](CC2CC[NH+](Cc3cc(I)cc(I)c3[O-])CC2)CC1 ZINC000205260878 1066470068 /nfs/dbraw/zinc/47/00/68/1066470068.db2.gz IOOJGNNCNOZTJN-UHFFFAOYSA-N 1 1 554.254 4.545 50 10 KJCAMO COc1ccc(Cn2c(C[NH+]3CCC(C(=O)N4CCN(c5ccc(OC)cc5)CC4)CC3)nc3ccccc32)cc1 ZINC000248131346 572254622 /nfs/dbraw/zinc/25/46/22/572254622.db2.gz KMGWTKXKKMEPHF-UHFFFAOYSA-N 1 1 553.707 4.663 50 10 KJCAMO COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@@H+](Cc4nc5ccccc5n4-c4ccc(F)cc4)C3)CC2)cc1 ZINC000248131397 572254700 /nfs/dbraw/zinc/25/47/00/572254700.db2.gz KVYXHQQTNGSPNS-HSZRJFAPSA-N 1 1 527.644 4.734 50 10 KJCAMO COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@@H+](Cc4nc5ccccc5n4-c4ccc(F)cc4)C3)CC2)cc1 ZINC000248131398 572254693 /nfs/dbraw/zinc/25/46/93/572254693.db2.gz KVYXHQQTNGSPNS-QHCPKHFHSA-N 1 1 527.644 4.734 50 10 KJCAMO COc1ccc(N2CCN(C(=O)C3CC[NH+](Cc4nc5ccccc5n4-c4ccc(F)cc4)CC3)CC2)cc1 ZINC000248147178 572255504 /nfs/dbraw/zinc/25/55/04/572255504.db2.gz SZHLJSWPGCXSSY-UHFFFAOYSA-N 1 1 527.644 4.734 50 10 KJCAMO COc1ccc(N2CCN(C(=O)CCC[C@@H]3[C@H]4CCC[N@H+]5CCC[C@@H](CN3C(=O)c3ccccc3)[C@@H]45)CC2)cc1 ZINC000257188539 1066480108 /nfs/dbraw/zinc/48/01/08/1066480108.db2.gz MVJCAEFGOVCEDD-ZCFIMDDYSA-N 1 1 544.740 4.529 50 10 KJCAMO O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](C[N@H+]1Cc1ccccc1)[C@@H]23)NCc1ccc(N2CCOCC2)cc1 ZINC000257189093 1066374407 /nfs/dbraw/zinc/37/44/07/1066374407.db2.gz NITNHTILGYGRFT-VVHQHVLRSA-N 1 1 530.757 4.685 50 10 KJCAMO O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](C[N@@H+]1Cc1ccccc1)[C@@H]23)NCc1ccc(N2CCOCC2)cc1 ZINC000257189093 1066374392 /nfs/dbraw/zinc/37/43/92/1066374392.db2.gz NITNHTILGYGRFT-VVHQHVLRSA-N 1 1 530.757 4.685 50 10 KJCAMO COCC[NH+](Cc1c([O-])ccc2cc(-c3ccc(OC)cc3)c(=O)oc21)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524730433 1066213782 /nfs/dbraw/zinc/21/37/82/1066213782.db2.gz IYVMPFMFBOARDP-WNCULLNHSA-N 1 1 506.643 4.887 50 10 KJCAMO COCC[NH+](Cc1c([O-])ccc2cc(-c3ccc(OC)cc3)c(=O)oc21)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524730433 1066213766 /nfs/dbraw/zinc/21/37/66/1066213766.db2.gz IYVMPFMFBOARDP-WNCULLNHSA-N 1 1 506.643 4.887 50 10 KJCAMO COCC[N@H+](Cc1c([O-])ccc2cc(-c3ccc(OC)cc3)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730433 1066213754 /nfs/dbraw/zinc/21/37/54/1066213754.db2.gz IYVMPFMFBOARDP-WNCULLNHSA-N 1 1 506.643 4.887 50 10 KJCAMO COc1ccc([C@H](Cn2c3c(c4ccc(OC)c(OC)c4c2=O)C(=O)c2ccccc2-3)[NH+](C)C)cc1OC ZINC000604404392 1066498785 /nfs/dbraw/zinc/49/87/85/1066498785.db2.gz MVMMQMZPAZNOKN-NRFANRHFSA-N 1 1 514.578 4.550 50 10 KJCAMO COc1ccc([C@@H](Cn2c3c(c4ccc(OC)c(OC)c4c2=O)C(=O)c2ccccc2-3)[NH+](C)C)cc1OC ZINC000604404393 1066498941 /nfs/dbraw/zinc/49/89/41/1066498941.db2.gz MVMMQMZPAZNOKN-OAQYLSRUSA-N 1 1 514.578 4.550 50 10 KJCAMO COc1ccc2c3c(n(C[C@@H](c4cc(OC)c(OC)c(OC)c4)[NH+](C)C)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404964 1066499540 /nfs/dbraw/zinc/49/95/40/1066499540.db2.gz MUTXIRIDCGEKTH-NRFANRHFSA-N 1 1 544.604 4.559 50 10 KJCAMO COc1ccc2c3c(n(C[C@H](c4cc(OC)c(OC)c(OC)c4)[NH+](C)C)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404965 1066500074 /nfs/dbraw/zinc/50/00/74/1066500074.db2.gz MUTXIRIDCGEKTH-OAQYLSRUSA-N 1 1 544.604 4.559 50 10 KJCAMO Oc1c(I)cc(I)cc1CN1CC[N@H+]2CCC[C@H]2[C@@H]1C1CCCCC1 ZINC000826647469 1066504865 /nfs/dbraw/zinc/50/48/65/1066504865.db2.gz IPBVJTRJZHRMMT-OALUTQOASA-N 1 1 566.265 4.830 50 10 KJCAMO Oc1c(I)cc(I)cc1CN1CC[N@@H+]2CCC[C@H]2[C@@H]1C1CCCCC1 ZINC000826647469 1066504859 /nfs/dbraw/zinc/50/48/59/1066504859.db2.gz IPBVJTRJZHRMMT-OALUTQOASA-N 1 1 566.265 4.830 50 10 KJCAMO Oc1c(I)cc(I)cc1CN1CC[N@H+]2CCC[C@H]2[C@H]1C1CCCCC1 ZINC000826647486 1066504732 /nfs/dbraw/zinc/50/47/32/1066504732.db2.gz IPBVJTRJZHRMMT-RBUKOAKNSA-N 1 1 566.265 4.830 50 10 KJCAMO Oc1c(I)cc(I)cc1CN1CC[N@@H+]2CCC[C@H]2[C@H]1C1CCCCC1 ZINC000826647486 1066504724 /nfs/dbraw/zinc/50/47/24/1066504724.db2.gz IPBVJTRJZHRMMT-RBUKOAKNSA-N 1 1 566.265 4.830 50 10 KJCAMO Oc1c(I)cc(I)cc1CN1CC[N@H+]2CCC[C@@H]2[C@H]1C1CCCCC1 ZINC000826647490 1066504928 /nfs/dbraw/zinc/50/49/28/1066504928.db2.gz IPBVJTRJZHRMMT-RTBURBONSA-N 1 1 566.265 4.830 50 10 KJCAMO Oc1c(I)cc(I)cc1CN1CC[N@@H+]2CCC[C@@H]2[C@H]1C1CCCCC1 ZINC000826647490 1066504920 /nfs/dbraw/zinc/50/49/20/1066504920.db2.gz IPBVJTRJZHRMMT-RTBURBONSA-N 1 1 566.265 4.830 50 10 KJCAMO CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CCC(=O)NC[C@H]4CCC[N@H+]5CCCC[C@@H]45)c3[C@H]12 ZINC000888105068 1066406054 /nfs/dbraw/zinc/40/60/54/1066406054.db2.gz WAMSJHSUMFKZQV-LQBPKLIOSA-N 1 1 525.697 4.559 50 10 KJCAMO CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CCC(=O)NC[C@H]4CCC[N@H+]5CCCC[C@@H]45)c3[C@@H]12 ZINC000888105073 1066406187 /nfs/dbraw/zinc/40/61/87/1066406187.db2.gz WAMSJHSUMFKZQV-YNSKKZRUSA-N 1 1 525.697 4.559 50 10 KJCAMO