smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@H](C)[NH2+]C2CC[NH+]([C@@H](C)c3ccncc3)CC2)c(O)c1C ZINC000273359464 1096255581 /nfs/dbraw/zinc/25/55/81/1096255581.db2.gz DHYVTCAGRLMNRM-ROUUACIJSA-N 2 2 353.510 4.280 20 10 FICDLP C[C@H](CC[NH2+][C@@H](C)c1cc(Br)cc(F)c1O)[NH+]1CCCCC1 ZINC000757659036 1102823052 /nfs/dbraw/zinc/82/30/52/1102823052.db2.gz VCTLVDRRLKSXRF-OLZOCXBDSA-N 2 2 373.310 4.209 20 10 FICDLP C[C@@H]([NH2+]CCc1cn2c([nH+]1)CCCC2)c1ccc(N2CCCCC2)cc1 ZINC000152811304 1119511015 /nfs/dbraw/zinc/51/10/15/1119511015.db2.gz HBSKFEUQJOTRPJ-GOSISDBHSA-N 2 2 352.526 4.103 20 10 FICDLP C[C@H]([NH2+]CCc1cn2c([nH+]1)CCCC2)c1ccc(N2CCCCC2)c(F)c1 ZINC000152743966 1119493453 /nfs/dbraw/zinc/49/34/53/1119493453.db2.gz PGAWVAILRXZVLD-KRWDZBQOSA-N 2 2 370.516 4.242 20 10 FICDLP C[C@H]([NH2+]CCc1cn2c([nH+]1)CCCC2)c1ccc(N2CCCCC2)cc1 ZINC000152811193 1119511026 /nfs/dbraw/zinc/51/10/26/1119511026.db2.gz HBSKFEUQJOTRPJ-SFHVURJKSA-N 2 2 352.526 4.103 20 10 FICDLP C[C@H]([NH2+]CCC[N@@H+]1CCCC[C@H]1C)c1cc(Br)cc(F)c1O ZINC000756363513 1124842467 /nfs/dbraw/zinc/84/24/67/1124842467.db2.gz OZYDFKLDXQDKGZ-OLZOCXBDSA-N 2 2 373.310 4.209 20 10 FICDLP C[C@H]([NH2+]CCC[N@H+]1CCCC[C@H]1C)c1cc(Br)cc(F)c1O ZINC000756363513 1124842476 /nfs/dbraw/zinc/84/24/76/1124842476.db2.gz OZYDFKLDXQDKGZ-OLZOCXBDSA-N 2 2 373.310 4.209 20 10 FICDLP Cc1[nH+]ccn1-c1ccc(C[NH2+][C@@H](C)c2ccc3ccccc3c2O)cn1 ZINC000185084320 1101686955 /nfs/dbraw/zinc/68/69/55/1101686955.db2.gz DJZHJVIQEQJEPL-HNNXBMFYSA-N 2 2 358.445 4.285 20 10 FICDLP CN1CCCc2cc(C[NH2+][C@@H]3C[N@H+](Cc4ccccc4)C(C)(C)C3)ccc21 ZINC001648951411 1093971872 /nfs/dbraw/zinc/97/18/72/1093971872.db2.gz VHKXKSFRCXKULZ-QFIPXVFZSA-N 2 2 363.549 4.212 20 10 FICDLP CN1CCCc2cc(C[NH2+][C@@H]3C[N@@H+](Cc4ccccc4)C(C)(C)C3)ccc21 ZINC001648951411 1093971874 /nfs/dbraw/zinc/97/18/74/1093971874.db2.gz VHKXKSFRCXKULZ-QFIPXVFZSA-N 2 2 363.549 4.212 20 10 FICDLP CCC[NH+]1CCC([NH2+][C@@H](CC)c2cc(Br)ccc2O)CC1 ZINC000021050996 1107996464 /nfs/dbraw/zinc/99/64/64/1107996464.db2.gz LPPHLBOWRPUNHF-INIZCTEOSA-N 2 2 355.320 4.070 20 10 FICDLP CCN(C)c1ccc([C@H](C)[NH2+]Cc2ccc(-n3cc[nH+]c3)c(F)c2)cc1 ZINC000153642501 1121004249 /nfs/dbraw/zinc/00/42/49/1121004249.db2.gz CAAMAOGBCUFHDK-INIZCTEOSA-N 2 2 352.457 4.318 20 10 FICDLP C[C@H]([NH2+]CCC[N@@H+]1CCCC[C@@H]1C)c1cc(Br)cc(F)c1O ZINC000756363525 1090128472 /nfs/dbraw/zinc/12/84/72/1090128472.db2.gz OZYDFKLDXQDKGZ-STQMWFEESA-N 2 2 373.310 4.209 20 10 FICDLP C[C@H]([NH2+]CCC[N@H+]1CCCC[C@@H]1C)c1cc(Br)cc(F)c1O ZINC000756363525 1090128477 /nfs/dbraw/zinc/12/84/77/1090128477.db2.gz OZYDFKLDXQDKGZ-STQMWFEESA-N 2 2 373.310 4.209 20 10 FICDLP CCC[NH+]1CCC(C[NH2+][C@@H](C)c2cc(Br)c(F)cc2O)CC1 ZINC000756536462 1090961007 /nfs/dbraw/zinc/96/10/07/1090961007.db2.gz VXGKQFXULCIENJ-LBPRGKRZSA-N 2 2 373.310 4.066 20 10 FICDLP C[C@H]([NH2+][C@H](Cn1cc[nH+]c1)C(C)(C)C)c1cc(Br)ccc1O ZINC000756440557 1090443960 /nfs/dbraw/zinc/44/39/60/1090443960.db2.gz FLAAXSWRGSQKGV-BLLLJJGKSA-N 2 2 366.303 4.117 20 10 FICDLP C[C@@H]([NH2+]CCc1cn2c([nH+]1)CCCC2)c1ccc(N2CCCCCC2)cc1 ZINC000152797602 1119508264 /nfs/dbraw/zinc/50/82/64/1119508264.db2.gz WVWCNJLUPGDOFD-LJQANCHMSA-N 2 2 366.553 4.493 20 10 FICDLP Oc1c(Cl)cccc1C[NH2+]C[C@H]1CCCC[N@H+](Cc2ccccc2)C1 ZINC000311048144 1088160041 /nfs/dbraw/zinc/16/00/41/1088160041.db2.gz QDGYAOOCBXTVAT-GOSISDBHSA-N 2 2 358.913 4.438 20 10 FICDLP Oc1c(Cl)cccc1C[NH2+]C[C@H]1CCCC[N@@H+](Cc2ccccc2)C1 ZINC000311048144 1088160050 /nfs/dbraw/zinc/16/00/50/1088160050.db2.gz QDGYAOOCBXTVAT-GOSISDBHSA-N 2 2 358.913 4.438 20 10 FICDLP CC[C@@H]([NH2+]C1CC[NH+]([C@H](C)c2ccncc2)CC1)c1ccc(C)cc1O ZINC000280149072 1088551005 /nfs/dbraw/zinc/55/10/05/1088551005.db2.gz QBNNFRTWLIEROL-DYESRHJHSA-N 2 2 353.510 4.362 20 10 FICDLP Cc1ccc([C@@H](C)[NH2+]C2CC[NH+]([C@H](C)c3ccncc3)CC2)c(O)c1C ZINC000273359462 1096255269 /nfs/dbraw/zinc/25/52/69/1096255269.db2.gz DHYVTCAGRLMNRM-QZTJIDSGSA-N 2 2 353.510 4.280 20 10 FICDLP Cc1ccc([C@H](C)[NH2+]C2CCN(c3ccc([NH+](C)C)cc3)CC2)c(O)c1 ZINC000185566091 1090553987 /nfs/dbraw/zinc/55/39/87/1090553987.db2.gz DZXJMNYZWNHGMA-KRWDZBQOSA-N 2 2 353.510 4.086 20 10 FICDLP CC(C)c1cc(NCc2ccc(N3CC[NH+](C)CC3)cc2)nc(C(C)C)[nH+]1 ZINC001167431355 1082095555 /nfs/dbraw/zinc/09/55/55/1082095555.db2.gz VAPHVNZUXXJHGR-UHFFFAOYSA-N 2 2 367.541 4.087 20 10 FICDLP CC[C@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)c(F)c1)c1ccc(N(C)C)cc1 ZINC000153657313 1121007993 /nfs/dbraw/zinc/00/79/93/1121007993.db2.gz BHRQHEJRTZBPPI-FQEVSTJZSA-N 2 2 352.457 4.318 20 10 FICDLP Cc1[nH+]ccn1CCC[N@@H+](C)Cc1c2c(ccc1O)oc1c2CCCC1 ZINC000162807494 1085493824 /nfs/dbraw/zinc/49/38/24/1085493824.db2.gz MCXDMPOWVMCZAA-UHFFFAOYSA-N 2 2 353.466 4.044 20 10 FICDLP Cc1[nH+]ccn1CCC[N@H+](C)Cc1c2c(ccc1O)oc1c2CCCC1 ZINC000162807494 1085493832 /nfs/dbraw/zinc/49/38/32/1085493832.db2.gz MCXDMPOWVMCZAA-UHFFFAOYSA-N 2 2 353.466 4.044 20 10 FICDLP Cc1ccc([C@H](C)[NH2+]C2CC[NH+]([C@H](C)c3ccncc3)CC2)c(O)c1C ZINC000273359467 1096255698 /nfs/dbraw/zinc/25/56/98/1096255698.db2.gz DHYVTCAGRLMNRM-ZWKOTPCHSA-N 2 2 353.510 4.280 20 10 FICDLP Oc1ccc2oc3c(c2c1C[NH+]1CCC(n2cc[nH+]c2)CC1)CCCC3 ZINC000152085076 1119082452 /nfs/dbraw/zinc/08/24/52/1119082452.db2.gz JKAMLJWVGCJZQS-UHFFFAOYSA-N 2 2 351.450 4.051 20 10 FICDLP C[C@H]([NH2+]CCc1cn2c([nH+]1)CCCC2)c1ccc(N2CCCCCC2)cc1 ZINC000152797514 1119508392 /nfs/dbraw/zinc/50/83/92/1119508392.db2.gz WVWCNJLUPGDOFD-IBGZPJMESA-N 2 2 366.553 4.493 20 10 FICDLP Oc1ccccc1C[N@H+](Cc1ccco1)Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000070975766 1125752063 /nfs/dbraw/zinc/75/20/63/1125752063.db2.gz VCKSXGUWLOSIHP-UHFFFAOYSA-N 2 2 359.429 4.373 20 10 FICDLP Oc1ccccc1C[N@@H+](Cc1ccco1)Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000070975766 1125752068 /nfs/dbraw/zinc/75/20/68/1125752068.db2.gz VCKSXGUWLOSIHP-UHFFFAOYSA-N 2 2 359.429 4.373 20 10 FICDLP Cc1ccc([C@@H](C)[NH2+]C2CC[NH+]([C@@H](C)c3ccncc3)CC2)c(O)c1C ZINC000273359457 1096255449 /nfs/dbraw/zinc/25/54/49/1096255449.db2.gz DHYVTCAGRLMNRM-MSOLQXFVSA-N 2 2 353.510 4.280 20 10 FICDLP CCC[NH+]1CCC([NH2+][C@H](CC)c2cc(Br)ccc2O)CC1 ZINC000021051002 1107996245 /nfs/dbraw/zinc/99/62/45/1107996245.db2.gz LPPHLBOWRPUNHF-MRXNPFEDSA-N 2 2 355.320 4.070 20 10 FICDLP COc1cc(Cl)cc(C[N@@H+]2CCC[C@@H](C[NH+]3CCCCCC3)C2)c1O ZINC000761193454 1115613205 /nfs/dbraw/zinc/61/32/05/1115613205.db2.gz DWMPUUPVPKKHMD-INIZCTEOSA-N 2 2 366.933 4.142 20 10 FICDLP COc1cc(Cl)cc(C[N@H+]2CCC[C@@H](C[NH+]3CCCCCC3)C2)c1O ZINC000761193454 1115613207 /nfs/dbraw/zinc/61/32/07/1115613207.db2.gz DWMPUUPVPKKHMD-INIZCTEOSA-N 2 2 366.933 4.142 20 10 FICDLP CC[NH+](CC)Cc1cccc(C[NH2+]Cc2cc(Cl)cc(F)c2O)c1 ZINC001648826917 1081262835 /nfs/dbraw/zinc/26/28/35/1081262835.db2.gz VQBLTUGYTIBXOT-UHFFFAOYSA-N 2 2 350.865 4.316 20 10 FICDLP COc1cc(Cl)cc(C[N@@H+]2CCC[C@H](C[NH+]3CCCCCC3)C2)c1O ZINC000761193455 1115613045 /nfs/dbraw/zinc/61/30/45/1115613045.db2.gz DWMPUUPVPKKHMD-MRXNPFEDSA-N 2 2 366.933 4.142 20 10 FICDLP COc1cc(Cl)cc(C[N@H+]2CCC[C@H](C[NH+]3CCCCCC3)C2)c1O ZINC000761193455 1115613046 /nfs/dbraw/zinc/61/30/46/1115613046.db2.gz DWMPUUPVPKKHMD-MRXNPFEDSA-N 2 2 366.933 4.142 20 10 FICDLP Oc1c(Cl)cccc1C[NH2+]C[C@@H]1CCCC[N@H+](Cc2ccccc2)C1 ZINC000311048147 1088160435 /nfs/dbraw/zinc/16/04/35/1088160435.db2.gz QDGYAOOCBXTVAT-SFHVURJKSA-N 2 2 358.913 4.438 20 10 FICDLP Oc1c(Cl)cccc1C[NH2+]C[C@@H]1CCCC[N@@H+](Cc2ccccc2)C1 ZINC000311048147 1088160441 /nfs/dbraw/zinc/16/04/41/1088160441.db2.gz QDGYAOOCBXTVAT-SFHVURJKSA-N 2 2 358.913 4.438 20 10 FICDLP CN1CCCc2cc(C[NH2+][C@H]3C[N@H+](Cc4ccccc4)C(C)(C)C3)ccc21 ZINC001648951410 1093971721 /nfs/dbraw/zinc/97/17/21/1093971721.db2.gz VHKXKSFRCXKULZ-JOCHJYFZSA-N 2 2 363.549 4.212 20 10 FICDLP CN1CCCc2cc(C[NH2+][C@H]3C[N@@H+](Cc4ccccc4)C(C)(C)C3)ccc21 ZINC001648951410 1093971729 /nfs/dbraw/zinc/97/17/29/1093971729.db2.gz VHKXKSFRCXKULZ-JOCHJYFZSA-N 2 2 363.549 4.212 20 10 FICDLP C[C@H](CC[NH2+][C@H](C)c1cc(Br)cc(F)c1O)[NH+]1CCCCC1 ZINC000757659034 1102821542 /nfs/dbraw/zinc/82/15/42/1102821542.db2.gz VCTLVDRRLKSXRF-CHWSQXEVSA-N 2 2 373.310 4.209 20 10 FICDLP C[C@@H]([NH2+]CCc1cn2c([nH+]1)CCCC2)c1ccc(N2CCCCC2)c(F)c1 ZINC000152744114 1119493851 /nfs/dbraw/zinc/49/38/51/1119493851.db2.gz PGAWVAILRXZVLD-QGZVFWFLSA-N 2 2 370.516 4.242 20 10 FICDLP CC[C@@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)c(F)c1)c1ccc(N(C)C)cc1 ZINC000153657429 1121007874 /nfs/dbraw/zinc/00/78/74/1121007874.db2.gz BHRQHEJRTZBPPI-HXUWFJFHSA-N 2 2 352.457 4.318 20 10 FICDLP CC[NH+](CC)c1ccc(C)c(NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC001167437385 1082199615 /nfs/dbraw/zinc/19/96/15/1082199615.db2.gz TYUKQOCXIAKWBL-UHFFFAOYSA-N 2 2 366.553 4.205 20 10 FICDLP CCN(C)c1ccc([C@@H](C)[NH2+]Cc2ccc(-n3cc[nH+]c3)c(F)c2)cc1 ZINC000153642379 1121004146 /nfs/dbraw/zinc/00/41/46/1121004146.db2.gz CAAMAOGBCUFHDK-MRXNPFEDSA-N 2 2 352.457 4.318 20 10 FICDLP c1cn(Cc2ccccc2C[NH2+]Cc2ccc(N3CCCCC3)cc2)c[nH+]1 ZINC000075758097 1085545977 /nfs/dbraw/zinc/54/59/77/1085545977.db2.gz CSOKISSIMGJVQE-UHFFFAOYSA-N 2 2 360.505 4.212 20 10 FICDLP Cc1[nH+]ccn1-c1ccc(C[NH2+][C@H](C)c2ccc3ccccc3c2O)cn1 ZINC000185084340 1101687482 /nfs/dbraw/zinc/68/74/82/1101687482.db2.gz DJZHJVIQEQJEPL-OAHLLOKOSA-N 2 2 358.445 4.285 20 10 FICDLP CCOc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccccc1O ZINC000179553634 1083563866 /nfs/dbraw/zinc/56/38/66/1083563866.db2.gz IEHAHRBZLQXOMF-UHFFFAOYSA-N 2 2 365.477 4.080 20 10 FICDLP CCOc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccccc1O ZINC000179553634 1083563877 /nfs/dbraw/zinc/56/38/77/1083563877.db2.gz IEHAHRBZLQXOMF-UHFFFAOYSA-N 2 2 365.477 4.080 20 10 FICDLP Cc1ccc(-c2cc[nH+]c(NCc3ccc(N4CC[NH+](C)CC4)cc3)c2)cc1 ZINC001167427028 1082056091 /nfs/dbraw/zinc/05/60/91/1082056091.db2.gz UQFVTQCKHGAHGQ-UHFFFAOYSA-N 2 2 372.516 4.421 20 10 FICDLP Cc1cc(C[NH2+]C2CCN(c3cccc[nH+]3)CC2)c(C)n1-c1ccccc1 ZINC000915876441 1121227521 /nfs/dbraw/zinc/22/75/21/1121227521.db2.gz UNXFICZZPHWBHN-UHFFFAOYSA-N 2 2 360.505 4.248 20 10 FICDLP