smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH2+]=C(NCCC[NH+]1CCOCC1)NCc1ccccc1CS(=O)(=O)N1CCOCC1 ZINC000303869684 1072647226 /nfs/dbraw/zinc/64/72/26/1072647226.db2.gz BAECTOTVKODKBI-UHFFFAOYSA-N 2 1 439.582 -0.025 20 30 IBEDMP CN1CCN(S(=O)(=O)c2ccccc2CNC(=[NH2+])NCCC[NH+]2CCOCC2)CC1 ZINC000304736964 1072650391 /nfs/dbraw/zinc/65/03/91/1072650391.db2.gz AIVHLHPUFUVHJE-UHFFFAOYSA-N 2 1 438.598 -0.251 20 30 IBEDMP C[NH+](CC#CC[N@H+](C)C1CCN(S(C)(=O)=O)CC1)C1CCN(S(C)(=O)=O)CC1 ZINC000472582442 1071313458 /nfs/dbraw/zinc/31/34/58/1071313458.db2.gz RFTYUNXFKXWVIP-UHFFFAOYSA-N 2 1 434.628 -0.299 20 30 IBEDMP C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCCC(=O)N1CC[NH+](C)CC1 ZINC000550666982 1073013883 /nfs/dbraw/zinc/01/38/83/1073013883.db2.gz MWINGYRKYSYHLB-UHFFFAOYSA-N 2 1 428.537 -0.271 20 30 IBEDMP C[NH+]1CCC[C@@H]1C(=O)N1CCN(CC#CCN2CCN(C(=O)[C@H]3CCC[N@@H+]3C)CC2)CC1 ZINC000551700141 1073099776 /nfs/dbraw/zinc/09/97/76/1073099776.db2.gz YJOHMWWMMWWKEM-FGZHOGPDSA-N 2 1 444.624 -0.533 20 30 IBEDMP C[NH+]1CCC[C@@H]1C(=O)N1CCN(CC#CCN2CCN(C(=O)[C@@H]3CCC[N@H+]3C)CC2)CC1 ZINC000551700146 1073099729 /nfs/dbraw/zinc/09/97/29/1073099729.db2.gz YJOHMWWMMWWKEM-SZPZYZBQSA-N 2 1 444.624 -0.533 20 30 IBEDMP C[NH+]1CCC[C@@H]1C(=O)N1CCN(CC#CCN2CCN(C(=O)[C@@H]3CCC[N@@H+]3C)CC2)CC1 ZINC000551700146 1073099723 /nfs/dbraw/zinc/09/97/23/1073099723.db2.gz YJOHMWWMMWWKEM-SZPZYZBQSA-N 2 1 444.624 -0.533 20 30 IBEDMP C[NH+]1CCC[C@H]1C(=O)N1CCN(CC#CCN2CCN(C(=O)[C@H]3CCC[N@@H+]3C)CC2)CC1 ZINC000551700146 1073099712 /nfs/dbraw/zinc/09/97/12/1073099712.db2.gz YJOHMWWMMWWKEM-SZPZYZBQSA-N 2 1 444.624 -0.533 20 30 IBEDMP C[NH+]1CCC[C@H]1C(=O)N1CCN(CC#CCN2CCN(C(=O)[C@@H]3CCC[N@@H+]3C)CC2)CC1 ZINC000551700147 1073100005 /nfs/dbraw/zinc/10/00/05/1073100005.db2.gz YJOHMWWMMWWKEM-VXKWHMMOSA-N 2 1 444.624 -0.533 20 30 IBEDMP CNC(=O)C[NH+]1CCC(NC(=O)C(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)CC1 ZINC000559848986 1072220950 /nfs/dbraw/zinc/22/09/50/1072220950.db2.gz KKGCGTWCRABNFZ-UHFFFAOYSA-N 2 1 428.537 -0.225 20 30 IBEDMP NC(=O)[C@H]1CCC[NH+]1C1CCN(CC#CCN2CCC([N@@H+]3CCC[C@@H]3C(N)=O)CC2)CC1 ZINC000671242395 1073047120 /nfs/dbraw/zinc/04/71/20/1073047120.db2.gz PZGROTOLIRIZCX-FGZHOGPDSA-N 2 1 444.624 -0.182 20 30 IBEDMP NC(=O)[C@H]1CCC[NH+]1C1CCN(CC#CCN2CCC([N@H+]3CCC[C@H]3C(N)=O)CC2)CC1 ZINC000671242396 1073047187 /nfs/dbraw/zinc/04/71/87/1073047187.db2.gz PZGROTOLIRIZCX-SZPZYZBQSA-N 2 1 444.624 -0.182 20 30 IBEDMP NC(=O)[C@H]1CCC[NH+]1C1CCN(CC#CCN2CCC([N@@H+]3CCC[C@H]3C(N)=O)CC2)CC1 ZINC000671242396 1073047179 /nfs/dbraw/zinc/04/71/79/1073047179.db2.gz PZGROTOLIRIZCX-SZPZYZBQSA-N 2 1 444.624 -0.182 20 30 IBEDMP NC(=O)[C@H]1CCC[N@H+]1C1CCN(CC#CCN2CCC([NH+]3CCC[C@H]3C(N)=O)CC2)CC1 ZINC000671242396 1073047170 /nfs/dbraw/zinc/04/71/70/1073047170.db2.gz PZGROTOLIRIZCX-SZPZYZBQSA-N 2 1 444.624 -0.182 20 30 IBEDMP NC(=O)[C@@H]1CCC[NH+]1C1CCN(CC#CCN2CCC([N@@H+]3CCC[C@H]3C(N)=O)CC2)CC1 ZINC000671242397 1073047079 /nfs/dbraw/zinc/04/70/79/1073047079.db2.gz PZGROTOLIRIZCX-VXKWHMMOSA-N 2 1 444.624 -0.182 20 30 IBEDMP C#CCNc1nc(N2CC[NH+](C[C@H](C)O)C[C@@H]2C)nc(N2CC[N@@H+](C[C@@H](C)O)C[C@@H]2C)n1 ZINC000804624010 1073852193 /nfs/dbraw/zinc/85/21/93/1073852193.db2.gz HPWWUSPLEOOPPJ-CADBVGFASA-N 2 1 446.600 -0.879 20 30 IBEDMP C#CCNc1nc(N2CC[NH+](C[C@H](C)O)C[C@@H]2C)nc(N2CC[N@H+](C[C@@H](C)O)C[C@@H]2C)n1 ZINC000804624010 1073852181 /nfs/dbraw/zinc/85/21/81/1073852181.db2.gz HPWWUSPLEOOPPJ-CADBVGFASA-N 2 1 446.600 -0.879 20 30 IBEDMP C#CCNc1nc(N2CC[NH+](C[C@@H](C)O)C[C@@H]2C)nc(N2CC[N@H+](C[C@H](C)O)C[C@@H]2C)n1 ZINC000804624010 1073852169 /nfs/dbraw/zinc/85/21/69/1073852169.db2.gz HPWWUSPLEOOPPJ-CADBVGFASA-N 2 1 446.600 -0.879 20 30 IBEDMP C#CCNc1nc(N2CC[N@@H+](C[C@@H](C)O)C[C@H]2C)nc(N2CC[NH+](C[C@H](C)O)C[C@@H]2C)n1 ZINC000804624014 1073851727 /nfs/dbraw/zinc/85/17/27/1073851727.db2.gz HPWWUSPLEOOPPJ-QGFMHUBQSA-N 2 1 446.600 -0.879 20 30 IBEDMP C#CCNc1nc(N2CC[N@H+](C[C@@H](C)O)C[C@H]2C)nc(N2CC[NH+](C[C@H](C)O)C[C@@H]2C)n1 ZINC000804624014 1073851708 /nfs/dbraw/zinc/85/17/08/1073851708.db2.gz HPWWUSPLEOOPPJ-QGFMHUBQSA-N 2 1 446.600 -0.879 20 30 IBEDMP C#CCNc1nc(N2CC[NH+](C[C@@H](C)O)C[C@H]2C)nc(N2CC[N@H+](C[C@H](C)O)C[C@@H]2C)n1 ZINC000804624014 1073851694 /nfs/dbraw/zinc/85/16/94/1073851694.db2.gz HPWWUSPLEOOPPJ-QGFMHUBQSA-N 2 1 446.600 -0.879 20 30 IBEDMP C#CCNc1nc(N2CC[N@@H+](C[C@H](C)O)C[C@H]2C)nc(N2CC[NH+](C[C@H](C)O)C[C@@H]2C)n1 ZINC000804624016 1073851780 /nfs/dbraw/zinc/85/17/80/1073851780.db2.gz HPWWUSPLEOOPPJ-RDGPPVDQSA-N 2 1 446.600 -0.879 20 30 IBEDMP C#CCNc1nc(N2CC[N@H+](C[C@H](C)O)C[C@H]2C)nc(N2CC[NH+](C[C@H](C)O)C[C@@H]2C)n1 ZINC000804624016 1073851770 /nfs/dbraw/zinc/85/17/70/1073851770.db2.gz HPWWUSPLEOOPPJ-RDGPPVDQSA-N 2 1 446.600 -0.879 20 30 IBEDMP C#CCNc1nc(N2CC[NH+](C[C@H](C)O)C[C@H]2C)nc(N2CC[N@H+](C[C@H](C)O)C[C@@H]2C)n1 ZINC000804624016 1073851756 /nfs/dbraw/zinc/85/17/56/1073851756.db2.gz HPWWUSPLEOOPPJ-RDGPPVDQSA-N 2 1 446.600 -0.879 20 30 IBEDMP C#CCNc1nc(N2CC[NH+](C[C@H](C)O)C[C@@H]2C)nc(N2CC[N@H+](C[C@H](C)O)C[C@@H]2C)n1 ZINC000804624017 1073851822 /nfs/dbraw/zinc/85/18/22/1073851822.db2.gz HPWWUSPLEOOPPJ-VJANTYMQSA-N 2 1 446.600 -0.879 20 30 IBEDMP C#CCNc1nc(N2CC[NH+](CCO)C(C)(C)C2)nc(N2CC[N@@H+](CCO)C(C)(C)C2)n1 ZINC000804630442 1073851875 /nfs/dbraw/zinc/85/18/75/1073851875.db2.gz BYZAJWJMFNUZRC-UHFFFAOYSA-N 2 1 446.600 -0.876 20 30 IBEDMP C#CC[N@H+](C)CCCNC(=O)C(=O)Nc1ccc(N(C)C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000815860627 1074031808 /nfs/dbraw/zinc/03/18/08/1074031808.db2.gz ULTZEBKKGPTOAO-UHFFFAOYSA-N 2 1 442.564 -0.093 20 30 IBEDMP C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(N(C)C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000815860627 1074031799 /nfs/dbraw/zinc/03/17/99/1074031799.db2.gz ULTZEBKKGPTOAO-UHFFFAOYSA-N 2 1 442.564 -0.093 20 30 IBEDMP N#Cc1ccc(N2C[C@]3(COCCN(C(=O)C[NH2+]C4CC[NH2+]CC4)C3)OCC2=O)cc1 ZINC001158944119 1073192555 /nfs/dbraw/zinc/19/25/55/1073192555.db2.gz ZSXQHJCLBPZGDO-JOCHJYFZSA-N 2 1 427.505 -0.139 20 30 IBEDMP N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)C[NH2+]C4CC[NH2+]CC4)C3)OCC2=O)cc1 ZINC001158944121 1073192603 /nfs/dbraw/zinc/19/26/03/1073192603.db2.gz ZSXQHJCLBPZGDO-QFIPXVFZSA-N 2 1 427.505 -0.139 20 30 IBEDMP CO[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)[C@@H]2C[N@@H+](Cc3cccnc3)C[C@@H]21 ZINC001159316607 1073209465 /nfs/dbraw/zinc/20/94/65/1073209465.db2.gz KFNPVRGLRNYWFQ-ICBNADEASA-N 2 1 438.550 -0.164 20 30 IBEDMP C[N@@H+](Cc1cccnc1)[C@@H]1CN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)[C@@H]2CCCO[C@H]12 ZINC001159424947 1073214322 /nfs/dbraw/zinc/21/43/22/1073214322.db2.gz NQXLLVXXXZIHSI-ZRSRNVLSSA-N 2 1 438.550 -0.022 20 30 IBEDMP C[N@H+](Cc1cccnc1)[C@@H]1CN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)[C@@H]2CCCO[C@H]12 ZINC001159424947 1073214316 /nfs/dbraw/zinc/21/43/16/1073214316.db2.gz NQXLLVXXXZIHSI-ZRSRNVLSSA-N 2 1 438.550 -0.022 20 30 IBEDMP CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)CCC2 ZINC001159481461 1073218494 /nfs/dbraw/zinc/21/84/94/1073218494.db2.gz QIGAPFAFHGTLGT-CVEARBPZSA-N 2 1 441.554 -0.478 20 30 IBEDMP C[NH+]1CCN(C[C@H]2CCC[C@]3(CCN(C(=O)[C@@H]4C[C@@H](OS(C)(=O)=O)C[NH2+]4)C3)O2)CC1 ZINC001159756337 1073233487 /nfs/dbraw/zinc/23/34/87/1073233487.db2.gz AKBCPQJEHRNROC-FTEYMNFISA-N 2 1 444.598 -0.519 20 30 IBEDMP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N(CCC[NH+]2CCOCC2)CC2CC[NH2+]CC2)C1 ZINC001161198123 1073282558 /nfs/dbraw/zinc/28/25/58/1073282558.db2.gz LTBQQGCDQIJIFX-MSOLQXFVSA-N 3 1 432.587 -0.756 20 30 IBEDMP O=C(NCCS(=O)(=O)N1CC[NH2+]CC1)c1cccc(NC(=O)[C@@H]2C[C@H](S)C[NH2+]2)c1 ZINC001219680748 1073375895 /nfs/dbraw/zinc/37/58/95/1073375895.db2.gz XAULIAIEMZWMBV-HOTGVXAUSA-N 2 1 441.579 -0.750 20 30 IBEDMP COC(=O)[C@]1(NC(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)CC[N@@H+](Cc2ccccc2)C1 ZINC001220228664 1073386798 /nfs/dbraw/zinc/38/67/98/1073386798.db2.gz SQWQWJKOHCJMDV-GJYPPUQNSA-N 2 1 425.507 -0.373 20 30 IBEDMP COC(=O)[C@]1(NC(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)CC[N@H+](Cc2ccccc2)C1 ZINC001220228664 1073386790 /nfs/dbraw/zinc/38/67/90/1073386790.db2.gz SQWQWJKOHCJMDV-GJYPPUQNSA-N 2 1 425.507 -0.373 20 30 IBEDMP COC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)CC[N@@H+](Cc2ccccc2)C1 ZINC001220228665 1073386698 /nfs/dbraw/zinc/38/66/98/1073386698.db2.gz SQWQWJKOHCJMDV-JTDSTZFVSA-N 2 1 425.507 -0.373 20 30 IBEDMP COC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)C[NH2+]2)CC[N@H+](Cc2ccccc2)C1 ZINC001220228665 1073386689 /nfs/dbraw/zinc/38/66/89/1073386689.db2.gz SQWQWJKOHCJMDV-JTDSTZFVSA-N 2 1 425.507 -0.373 20 30 IBEDMP C=CC[N@@H+]1CCC[C@H]1CNC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)CF ZINC001220868470 1073408746 /nfs/dbraw/zinc/40/87/46/1073408746.db2.gz KOQSTTVUGBAVGB-FPXQBCRKSA-N 2 1 441.548 -0.346 20 30 IBEDMP Cn1c(=O)cc(N2CCC[C@@H]([NH2+]C[C@@]3(O)CC[NH2+]C3)C2)n(Cc2ccccc2C#N)c1=O ZINC001245997665 1073500338 /nfs/dbraw/zinc/50/03/38/1073500338.db2.gz YDWHJBPTKBDKLO-AUSIDOKSSA-N 2 1 438.532 -0.250 20 30 IBEDMP Cn1c(=O)cc(N2CCC[C@@H]([NH2+]C[C@]3(O)CC[NH2+]C3)C2)n(Cc2ccccc2C#N)c1=O ZINC001245997669 1073500396 /nfs/dbraw/zinc/50/03/96/1073500396.db2.gz YDWHJBPTKBDKLO-XXBNENTESA-N 2 1 438.532 -0.250 20 30 IBEDMP N#Cc1ccc(N2C[C@]3(COCC[N@H+](C[C@H](O)CC4(O)CC[NH2+]CC4)C3)OCC2=O)cc1 ZINC001246038644 1073501237 /nfs/dbraw/zinc/50/12/37/1073501237.db2.gz TVCWEJVRJVRMCY-NFBKMPQASA-N 2 1 444.532 -0.142 20 30 IBEDMP N#Cc1ccc(N2C[C@]3(COCC[N@H+](C[C@@H](O)CC4(O)CC[NH2+]CC4)C3)OCC2=O)cc1 ZINC001246038645 1073501186 /nfs/dbraw/zinc/50/11/86/1073501186.db2.gz TVCWEJVRJVRMCY-NZQKXSOJSA-N 2 1 444.532 -0.142 20 30 IBEDMP N#Cc1ccc(N2C[C@@]3(COCC[N@H+](C[C@H](O)CC4(O)CC[NH2+]CC4)C3)OCC2=O)cc1 ZINC001246038646 1073501137 /nfs/dbraw/zinc/50/11/37/1073501137.db2.gz TVCWEJVRJVRMCY-OFNKIYASSA-N 2 1 444.532 -0.142 20 30 IBEDMP N#Cc1ccc(N2C[C@@]3(COCC[N@H+](C[C@@H](O)CC4(O)CC[NH2+]CC4)C3)OCC2=O)cc1 ZINC001246038647 1073501386 /nfs/dbraw/zinc/50/13/86/1073501386.db2.gz TVCWEJVRJVRMCY-REWPJTCUSA-N 2 1 444.532 -0.142 20 30 IBEDMP