smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCc1ccc([C@@H]2CCC[N@@H+]2Cc2cccc(Cl)c2O)o1 ZINC000137069723 1044991187 /nfs/dbraw/zinc/99/11/87/1044991187.db2.gz BPYVDTBDJIATRQ-HNNXBMFYSA-N -1 2 321.804 4.122 20 10 DICDLM C[C@H]1CCCCC[N@H+]1Cc1c(O)cc(Br)cc1F ZINC001233029578 1054173446 /nfs/dbraw/zinc/17/34/46/1054173446.db2.gz DOZUCYQZDODFNS-JTQLQIEISA-N -1 2 316.214 4.058 20 10 DICDLM C[N@H+](Cc1ccc(Cl)cc1)Cc1cc(Cl)cc(F)c1O ZINC001237620844 1055484831 /nfs/dbraw/zinc/48/48/31/1055484831.db2.gz QVMNJTPTOLGSIE-UHFFFAOYSA-N -1 2 314.187 4.470 20 10 DICDLM C[C@@H]1C[N@@H+](Cc2cc(F)cc(Cl)c2O)Cc2ccccc21 ZINC001237804751 1055531529 /nfs/dbraw/zinc/53/15/29/1055531529.db2.gz FKEPUBRGVYRTJM-LLVKDONJSA-N -1 2 305.780 4.304 20 10 DICDLM CC1(C)C[N@@H+](Cc2cc(F)cc(Cl)c2O)CCC1(F)F ZINC001237808652 1055533207 /nfs/dbraw/zinc/53/32/07/1055533207.db2.gz VNCMIFPOTVBHKW-UHFFFAOYSA-N -1 2 307.743 4.052 20 10 DICDLM CC(C)n1cc2c(n1)[C@H](N[C@@H](C)c1c(O)cccc1F)CCC2 ZINC001262077377 1063954380 /nfs/dbraw/zinc/95/43/80/1063954380.db2.gz CDBFRJZRICJOBN-SWLSCSKDSA-N -1 2 317.408 4.037 20 10 DICDLM C[C@H]([NH2+]Cc1c(F)cccc1Cl)c1cc(F)cc(F)c1O ZINC000756498666 1041624050 /nfs/dbraw/zinc/62/40/50/1041624050.db2.gz YMNXWLQSOMQAFR-QMMMGPOBSA-N -1 2 315.722 4.314 20 10 DICDLM CC(=O)c1cc(Cl)cc(C[N@@H+](C)[C@@H](C)c2ccco2)c1O ZINC000177059806 1040450995 /nfs/dbraw/zinc/45/09/95/1040450995.db2.gz HBQIEYHKRYOQAO-JTQLQIEISA-N -1 2 307.777 4.034 20 10 DICDLM C[C@H]1C[N@H+](Cc2ccc(Cl)cc2O)[C@@H](c2ccccc2)CO1 ZINC001140464518 1046736247 /nfs/dbraw/zinc/73/62/47/1046736247.db2.gz SRFJBWSNULDTGE-SUMWQHHRSA-N -1 2 317.816 4.008 20 10 DICDLM C[C@H]1CC[N@@H+](Cc2cc(F)cc(Cl)c2O)CCC1(F)F ZINC001237807802 1055532107 /nfs/dbraw/zinc/53/21/07/1055532107.db2.gz MEKAPSIPMILRCQ-VIFPVBQESA-N -1 2 307.743 4.052 20 10 DICDLM CC[C@H]1CCCC[N@H+]1Cc1cc(Br)cc(F)c1O ZINC000715720404 1056544998 /nfs/dbraw/zinc/54/49/98/1056544998.db2.gz YBDKJJZONUIGQO-LBPRGKRZSA-N -1 2 316.214 4.058 20 10 DICDLM Oc1ccc(Cl)c(F)c1C[N@@H+]1CC[C@@](F)(c2ccccc2)C1 ZINC001462146611 1060967000 /nfs/dbraw/zinc/96/70/00/1060967000.db2.gz MFWMSERRXUWULW-KRWDZBQOSA-N -1 2 323.770 4.255 20 10 DICDLM CC(C)n1cc2c(n1)[C@H](N[C@H](C)c1c(O)cccc1F)CCC2 ZINC001262077376 1063954032 /nfs/dbraw/zinc/95/40/32/1063954032.db2.gz CDBFRJZRICJOBN-IUODEOHRSA-N -1 2 317.408 4.037 20 10 DICDLM C[C@@H]1CC[C@@H](C)[NH+]1Cc1cc(Cl)cc(Br)c1O ZINC000708214543 1039158771 /nfs/dbraw/zinc/15/87/71/1039158771.db2.gz BVFFVFWVAKLSOU-RKDXNWHRSA-N -1 2 318.642 4.181 20 10 DICDLM C[N@H+](Cc1nc2ccccc2s1)Cc1c(O)cccc1Cl ZINC000120795733 1036169513 /nfs/dbraw/zinc/16/95/13/1036169513.db2.gz SMLYLGANRQIJNG-UHFFFAOYSA-N -1 2 318.829 4.287 20 10 DICDLM C[C@H]1CC[C@H](C)[NH+]1Cc1cc(Cl)cc(Br)c1O ZINC000708214541 1039158751 /nfs/dbraw/zinc/15/87/51/1039158751.db2.gz BVFFVFWVAKLSOU-IUCAKERBSA-N -1 2 318.642 4.181 20 10 DICDLM Oc1ccc(F)c(F)c1C[N@@H+]1CCC[C@H]1c1cccc(F)c1 ZINC001233334589 1054235726 /nfs/dbraw/zinc/23/57/26/1054235726.db2.gz MOYSTQPVKYSEJF-HNNXBMFYSA-N -1 2 307.315 4.147 20 10 DICDLM [O-]c1ccc(Cl)c(Cl)c1C[N@H+]1CCC[C@H]1c1cccnc1 ZINC001237076945 1055358378 /nfs/dbraw/zinc/35/83/78/1055358378.db2.gz AYBITRQFTZYQCE-AWEZNQCLSA-N -1 2 323.223 4.431 20 10 DICDLM C[C@H]1C[N@@H+](Cc2cc(F)cc(Cl)c2O)Cc2ccccc21 ZINC001237804753 1055531313 /nfs/dbraw/zinc/53/13/13/1055531313.db2.gz FKEPUBRGVYRTJM-NSHDSACASA-N -1 2 305.780 4.304 20 10 DICDLM CC[C@@H]1CCCC[N@H+]1Cc1cc(Br)cc(F)c1O ZINC000715720402 1056545661 /nfs/dbraw/zinc/54/56/61/1056545661.db2.gz YBDKJJZONUIGQO-GFCCVEGCSA-N -1 2 316.214 4.058 20 10 DICDLM CC[C@H]([NH2+]Cc1cccnc1)c1cc(Cl)cc(Cl)c1O ZINC000286989667 334155450 /nfs/dbraw/zinc/15/54/50/334155450.db2.gz PAERAZYJPSUCCK-AWEZNQCLSA-N -1 2 311.212 4.335 20 10 DICDLM CC[N@H+](Cc1cc(F)ccc1O)Cc1c(F)cccc1Cl ZINC001140058728 1046577086 /nfs/dbraw/zinc/57/70/86/1046577086.db2.gz JQVSHVXSQOWROL-UHFFFAOYSA-N -1 2 311.759 4.346 20 10 DICDLM CC[C@H]1CCCC[N@H+]1Cc1c(O)cc(Br)cc1F ZINC001233031667 1054174157 /nfs/dbraw/zinc/17/41/57/1054174157.db2.gz KMLKPMXUNXPHEQ-NSHDSACASA-N -1 2 316.214 4.058 20 10 DICDLM COc1ccccc1[C@H](C)[N@H+](C)Cc1cc(Cl)cc(F)c1O ZINC001237622273 1055485127 /nfs/dbraw/zinc/48/51/27/1055485127.db2.gz PNAFJSMMLOVKCZ-NSHDSACASA-N -1 2 323.795 4.386 20 10 DICDLM COc1ccccc1[C@@H](C)[N@H+](C)Cc1cc(Cl)cc(F)c1O ZINC001237622271 1055485316 /nfs/dbraw/zinc/48/53/16/1055485316.db2.gz PNAFJSMMLOVKCZ-LLVKDONJSA-N -1 2 323.795 4.386 20 10 DICDLM CC[C@@H]([NH2+]Cc1cccnc1)c1cc(Cl)cc(Cl)c1O ZINC000286989671 334155414 /nfs/dbraw/zinc/15/54/14/334155414.db2.gz PAERAZYJPSUCCK-CQSZACIVSA-N -1 2 311.212 4.335 20 10 DICDLM COCc1ccc([C@H]2CCC[N@@H+]2Cc2cccc(Cl)c2O)o1 ZINC000137069768 1044990948 /nfs/dbraw/zinc/99/09/48/1044990948.db2.gz BPYVDTBDJIATRQ-OAHLLOKOSA-N -1 2 321.804 4.122 20 10 DICDLM Oc1ccc(F)c(F)c1C[N@@H+]1CCC[C@@H]1c1cccc(F)c1 ZINC001233334590 1054236660 /nfs/dbraw/zinc/23/66/60/1054236660.db2.gz MOYSTQPVKYSEJF-OAHLLOKOSA-N -1 2 307.315 4.147 20 10 DICDLM CC(C)n1cc2c(n1)[C@@H](N[C@H](C)c1c(O)cccc1F)CCC2 ZINC001262077375 1063954860 /nfs/dbraw/zinc/95/48/60/1063954860.db2.gz CDBFRJZRICJOBN-DOMZBBRYSA-N -1 2 317.408 4.037 20 10 DICDLM [O-]c1c(F)cccc1C[N@@H+]1CCC[C@H]1c1c(F)cccc1F ZINC001138129393 1046105131 /nfs/dbraw/zinc/10/51/31/1046105131.db2.gz ARCJYERLISPMCC-HNNXBMFYSA-N -1 2 307.315 4.147 20 10 DICDLM C[C@H](c1cc(F)ccc1F)[N@@H+](C)Cc1cc(F)cc(F)c1O ZINC001204728765 1049242420 /nfs/dbraw/zinc/24/24/20/1049242420.db2.gz FUZXENWIWIVJGP-SECBINFHSA-N -1 2 313.294 4.142 20 10 DICDLM CC[C@@H]1CCCC[N@H+]1Cc1c(O)cc(Br)cc1F ZINC001233031666 1054173957 /nfs/dbraw/zinc/17/39/57/1054173957.db2.gz KMLKPMXUNXPHEQ-LLVKDONJSA-N -1 2 316.214 4.058 20 10 DICDLM C[N@H+](Cc1cccc(Cl)c1)Cc1cc(Cl)cc(F)c1O ZINC001237619709 1055484673 /nfs/dbraw/zinc/48/46/73/1055484673.db2.gz BYCRTZXNUCAHDH-UHFFFAOYSA-N -1 2 314.187 4.470 20 10 DICDLM COc1ccccc1[C@@H](C)[N@@H+](C)Cc1cc(F)cc(Cl)c1O ZINC001237806830 1055534780 /nfs/dbraw/zinc/53/47/80/1055534780.db2.gz WAKDZPQONGWCRC-LLVKDONJSA-N -1 2 323.795 4.386 20 10 DICDLM C[C@@H]1CCCCC[N@H+]1Cc1c(O)cc(Br)cc1F ZINC001233029579 1054175139 /nfs/dbraw/zinc/17/51/39/1054175139.db2.gz DOZUCYQZDODFNS-SNVBAGLBSA-N -1 2 316.214 4.058 20 10 DICDLM Oc1ccc(F)c(F)c1C[N@@H+]1CCC[C@H]1c1ccc(F)cc1 ZINC001233332176 1054235411 /nfs/dbraw/zinc/23/54/11/1054235411.db2.gz BFOZMRAPAGYLEH-HNNXBMFYSA-N -1 2 307.315 4.147 20 10 DICDLM Oc1ccc(Cl)c(F)c1C[N@@H+]1CC[C@](F)(c2ccccc2)C1 ZINC001462146617 1060968394 /nfs/dbraw/zinc/96/83/94/1060968394.db2.gz MFWMSERRXUWULW-QGZVFWFLSA-N -1 2 323.770 4.255 20 10 DICDLM CC[N@H+](Cc1cccc(Cl)c1O)Cc1cccc(F)c1F ZINC001231914173 1050869557 /nfs/dbraw/zinc/86/95/57/1050869557.db2.gz GPVAGDZSXLZBAQ-UHFFFAOYSA-N -1 2 311.759 4.346 20 10 DICDLM Oc1cc(Br)cc(F)c1C[NH+]1CCCCCCC1 ZINC001233031828 1054173672 /nfs/dbraw/zinc/17/36/72/1054173672.db2.gz NYICZOICVHPERP-UHFFFAOYSA-N -1 2 316.214 4.060 20 10 DICDLM Oc1c(F)cc(Cl)cc1C[N@H+]1CC=C(c2ccccc2)CC1 ZINC001237621619 1055485514 /nfs/dbraw/zinc/48/55/14/1055485514.db2.gz DEGZAJDDQNZQQW-UHFFFAOYSA-N -1 2 317.791 4.474 20 10 DICDLM C[C@@H]1CC[N@@H+](Cc2cc(F)cc(Cl)c2O)CCC1(F)F ZINC001237807801 1055531680 /nfs/dbraw/zinc/53/16/80/1055531680.db2.gz MEKAPSIPMILRCQ-SECBINFHSA-N -1 2 307.743 4.052 20 10 DICDLM [O-]c1c(F)cccc1C[N@@H+]1CCC[C@@H]1c1c(F)cccc1F ZINC001138129394 1046105493 /nfs/dbraw/zinc/10/54/93/1046105493.db2.gz ARCJYERLISPMCC-OAHLLOKOSA-N -1 2 307.315 4.147 20 10 DICDLM Cc1ccc(C[N@@H+](Cc2cc(Cl)cc(F)c2O)C2CC2)o1 ZINC000775649433 1049511726 /nfs/dbraw/zinc/51/17/26/1049511726.db2.gz RGDRBOVMFPAPQI-UHFFFAOYSA-N -1 2 309.768 4.251 20 10 DICDLM Oc1ccc(Cl)cc1C[N@H+]1CCc2[nH]c3ccccc3c2C1 ZINC000768231390 1051905865 /nfs/dbraw/zinc/90/58/65/1051905865.db2.gz UGTYVPMGHAZQHE-UHFFFAOYSA-N -1 2 312.800 4.085 20 10 DICDLM Oc1cc(Cl)c(Cl)cc1C[N@H+]1C[C@H]2CC[C@@H](C1)C2(F)F ZINC001236789082 1055259562 /nfs/dbraw/zinc/25/95/62/1055259562.db2.gz BLSWOCWXGPPNJJ-AOOOYVTPSA-N -1 2 322.182 4.176 20 10 DICDLM [O-]c1ccc(Cl)c(Cl)c1C[N@H+]1CCC[C@@H]1c1cccnc1 ZINC001237076952 1055358507 /nfs/dbraw/zinc/35/85/07/1055358507.db2.gz AYBITRQFTZYQCE-CQSZACIVSA-N -1 2 323.223 4.431 20 10 DICDLM Oc1c(F)cc(Cl)cc1C[N@@H+]1CCCc2ccccc2C1 ZINC001237621234 1055486142 /nfs/dbraw/zinc/48/61/42/1055486142.db2.gz XWRXHESKUTVNCJ-UHFFFAOYSA-N -1 2 305.780 4.133 20 10 DICDLM Oc1c(Cl)cc(F)cc1C[NH+]1CCC2(CC(F)(F)C2)CC1 ZINC001237804693 1055535116 /nfs/dbraw/zinc/53/51/16/1055535116.db2.gz DYARYVGRRKJQOE-UHFFFAOYSA-N -1 2 319.754 4.196 20 10 DICDLM Oc1c(Cl)cc(Cl)cc1CNc1ccc2[nH]c[nH+]c2c1 ZINC001620932060 1055548133 /nfs/dbraw/zinc/54/81/33/1055548133.db2.gz WQQWEHGOGAEOAG-UHFFFAOYSA-N -1 2 308.168 4.187 20 10 DICDLM C[C@@H]1CC[C@H](C)[N@@H+]1Cc1cc(Cl)cc(Br)c1O ZINC000708214539 1039159120 /nfs/dbraw/zinc/15/91/20/1039159120.db2.gz BVFFVFWVAKLSOU-DTORHVGOSA-N -1 2 318.642 4.181 20 10 DICDLM CC1(C)C[N@H+](Cc2c(O)cccc2Cl)[C@H]1c1cccnc1 ZINC000814171497 1041777682 /nfs/dbraw/zinc/77/76/82/1041777682.db2.gz QZBGPEOCGZDWLK-INIZCTEOSA-N -1 2 302.805 4.024 20 10 DICDLM C[N@H+](Cc1nccs1)Cc1cc2oc3ccccc3c2cc1O ZINC000746388949 1051391261 /nfs/dbraw/zinc/39/12/61/1051391261.db2.gz LKEVAKGQOLOMII-UHFFFAOYSA-N -1 2 324.405 4.380 20 10 DICDLM CC[N@@H+](Cc1ccccc1F)Cc1cc(F)cc(Cl)c1O ZINC001237805474 1055533018 /nfs/dbraw/zinc/53/30/18/1055533018.db2.gz MAXRORWQEDAECI-UHFFFAOYSA-N -1 2 311.759 4.346 20 10 DICDLM Oc1ccc(F)c(F)c1C[N@@H+]1CCC[C@@H]1c1ccc(F)cc1 ZINC001233332177 1054233788 /nfs/dbraw/zinc/23/37/88/1054233788.db2.gz BFOZMRAPAGYLEH-OAHLLOKOSA-N -1 2 307.315 4.147 20 10 DICDLM Oc1c(C[N@@H+](Cc2ccccc2F)CC2CC2)ccc(F)c1F ZINC001182950116 1047865657 /nfs/dbraw/zinc/86/56/57/1047865657.db2.gz TYSBCHCSVFBBGV-UHFFFAOYSA-N -1 2 321.342 4.222 20 10 DICDLM CC[N@H+](Cc1ccccc1F)Cc1cc(Cl)cc(F)c1O ZINC001237621594 1055484369 /nfs/dbraw/zinc/48/43/69/1055484369.db2.gz CUWHFIQJFXNRGF-UHFFFAOYSA-N -1 2 311.759 4.346 20 10 DICDLM Oc1c(Cl)cc(F)cc1C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC001237804911 1055530977 /nfs/dbraw/zinc/53/09/77/1055530977.db2.gz HWWDTEIQSXKZHG-UHFFFAOYSA-N -1 2 317.791 4.474 20 10 DICDLM COc1ccccc1[C@H](C)[N@@H+](C)Cc1cc(F)cc(Cl)c1O ZINC001237806831 1055534346 /nfs/dbraw/zinc/53/43/46/1055534346.db2.gz WAKDZPQONGWCRC-NSHDSACASA-N -1 2 323.795 4.386 20 10 DICDLM C[N@H+](Cc1cc(F)ccc1O)Cc1c(Cl)cccc1Cl ZINC001140055051 1046578269 /nfs/dbraw/zinc/57/82/69/1046578269.db2.gz FRPCQGQGCIXVTN-UHFFFAOYSA-N -1 2 314.187 4.470 20 10 DICDLM C[C@@H](c1cc(F)ccc1F)[N@@H+](C)Cc1cc(F)cc(F)c1O ZINC001204728766 1049242567 /nfs/dbraw/zinc/24/25/67/1049242567.db2.gz FUZXENWIWIVJGP-VIFPVBQESA-N -1 2 313.294 4.142 20 10 DICDLM COc1ccccc1C[N@@H+](Cc1cccc(Cl)c1O)C1CC1 ZINC000775649383 1049513226 /nfs/dbraw/zinc/51/32/26/1049513226.db2.gz PVNIIJXCAWNMPL-UHFFFAOYSA-N -1 2 317.816 4.219 20 10 DICDLM CC(C)n1cc2c(n1)[C@@H](N[C@@H](C)c1c(O)cccc1F)CCC2 ZINC001262077378 1063954612 /nfs/dbraw/zinc/95/46/12/1063954612.db2.gz CDBFRJZRICJOBN-WFASDCNBSA-N -1 2 317.408 4.037 20 10 DICDLM