smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ccc(S(=O)(=O)[N-][N-]C(=O)[C@@H]3CCS(=O)(=O)C3)cc2n(C)c1=O ZINC000050531290 1072709309 /nfs/dbraw/zinc/70/93/09/1072709309.db2.gz OUBCJTQVUVQWQK-SECBINFHSA-N -2 3 402.454 -1.379 20 0 HAADHL Cn1c2ccc(S(=O)(=O)[N-][N-]C(=O)[C@H]3CCS(=O)(=O)C3)cc2n(C)c1=O ZINC000050531291 1072709384 /nfs/dbraw/zinc/70/93/84/1072709384.db2.gz OUBCJTQVUVQWQK-VIFPVBQESA-N -2 3 402.454 -1.379 20 0 HAADHL N=c1nc(N2CCN(C(=O)C(=O)N3CCN(c4nc(=N)[n-]s4)CC3)CC2)s[n-]1 ZINC000484984660 1071344571 /nfs/dbraw/zinc/34/45/71/1071344571.db2.gz GSNYCOIVXFZWGG-UHFFFAOYSA-N -2 3 424.516 -1.788 20 0 HAADHL Cc1nnnn1-c1cc([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)ccc1C(=O)[O-] ZINC000547613504 1071950122 /nfs/dbraw/zinc/95/01/22/1071950122.db2.gz DCNVAJGSRLLSGS-UHFFFAOYSA-N -2 3 421.395 -1.133 20 0 HAADHL CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCC(=O)NCC(=O)[O-])c(OC)c1 ZINC000547870642 1070808579 /nfs/dbraw/zinc/80/85/79/1070808579.db2.gz HCLKQPAJSWCQLQ-UHFFFAOYSA-N -2 3 409.442 -1.064 20 0 HAADHL C[N-]S(=O)(=O)c1c(F)cccc1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000572057747 1072019234 /nfs/dbraw/zinc/01/92/34/1072019234.db2.gz JFGIHGIJDLWSRB-UHFFFAOYSA-N -2 3 406.417 -1.068 20 0 HAADHL O=C([N-][C@@H]1CCS(=O)(=O)C1)C(F)(F)C(F)(F)C(=O)[N-][C@@H]1CCS(=O)(=O)C1 ZINC000742490226 1071668096 /nfs/dbraw/zinc/66/80/96/1071668096.db2.gz SXTCQSFJBNNOCA-HTQZYQBOSA-N -2 3 424.394 -1.136 20 0 HAADHL O=C([N-][C@@H]1CCS(=O)(=O)C1)C(F)(F)C(F)(F)C(=O)[N-][C@H]1CCS(=O)(=O)C1 ZINC000742490227 1071668186 /nfs/dbraw/zinc/66/81/86/1071668186.db2.gz SXTCQSFJBNNOCA-OCAPTIKFSA-N -2 3 424.394 -1.136 20 0 HAADHL O=C([N-][C@H]1CCS(=O)(=O)C1)C(F)(F)C(F)(F)C(=O)[N-][C@H]1CCS(=O)(=O)C1 ZINC000742490228 1071667988 /nfs/dbraw/zinc/66/79/88/1071667988.db2.gz SXTCQSFJBNNOCA-YUMQZZPRSA-N -2 3 424.394 -1.136 20 0 HAADHL CC(CC(=O)NN1CC(=O)[N-]C1=O)(CC(=O)NN1CC(=O)[N-]C1=O)c1ccccc1 ZINC000752610038 1072093452 /nfs/dbraw/zinc/09/34/52/1072093452.db2.gz HAIANNUYWZGVQK-UHFFFAOYSA-N -2 3 416.394 -1.110 20 0 HAADHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]C(=O)CN2CCOCC2=O)cc1F ZINC000790785352 1071702995 /nfs/dbraw/zinc/70/29/95/1071702995.db2.gz NRQINNNIIOTUKZ-UHFFFAOYSA-N -2 3 409.417 -1.139 20 0 HAADHL COC(=O)c1cc(Br)cc(NC(=O)C([O-])=C([O-])[C@@H](O)[C@H](O)CO)n1 ZINC001144891919 1071741885 /nfs/dbraw/zinc/74/18/85/1071741885.db2.gz CUOAUGMVNRLGRR-FKTZTGRPSA-N -2 3 407.173 -1.787 20 0 HAADHL COC(=O)c1cc(Br)cc(NC(=O)C([O-])=C([O-])[C@H](O)[C@@H](O)CO)n1 ZINC001144891923 1071741950 /nfs/dbraw/zinc/74/19/50/1071741950.db2.gz CUOAUGMVNRLGRR-FXBDTBDDSA-N -2 3 407.173 -1.787 20 0 HAADHL COC(=O)c1cc(Br)cc(NC(=O)C([O-])=C([O-])[C@H](O)[C@H](O)CO)n1 ZINC001144891925 1071741903 /nfs/dbraw/zinc/74/19/03/1071741903.db2.gz CUOAUGMVNRLGRR-SZEHBUNVSA-N -2 3 407.173 -1.787 20 0 HAADHL COC(=O)c1cc(Br)cc(NC(=O)C([O-])=C([O-])[C@@H](O)[C@@H](O)CO)n1 ZINC001144891926 1071741976 /nfs/dbraw/zinc/74/19/76/1071741976.db2.gz CUOAUGMVNRLGRR-UJNFCWOMSA-N -2 3 407.173 -1.787 20 0 HAADHL COC(=O)c1nc(Br)cnc1NC(=O)C([O-])=C([O-])[C@@H](O)[C@H](O)CO ZINC001144892290 1071759072 /nfs/dbraw/zinc/75/90/72/1071759072.db2.gz HIIYSKKFPUFKQZ-BTZDVCGTSA-N -2 3 408.161 -2.392 20 0 HAADHL COC(=O)c1nc(Br)cnc1NC(=O)C([O-])=C([O-])[C@H](O)[C@H](O)CO ZINC001144892291 1071759085 /nfs/dbraw/zinc/75/90/85/1071759085.db2.gz HIIYSKKFPUFKQZ-FOPMIJGASA-N -2 3 408.161 -2.392 20 0 HAADHL COC(=O)c1nc(Br)cnc1NC(=O)C([O-])=C([O-])[C@H](O)[C@@H](O)CO ZINC001144892292 1071759109 /nfs/dbraw/zinc/75/91/09/1071759109.db2.gz HIIYSKKFPUFKQZ-MNWLTOSCSA-N -2 3 408.161 -2.392 20 0 HAADHL COC(=O)c1nc(Br)cnc1NC(=O)C([O-])=C([O-])[C@@H](O)[C@@H](O)CO ZINC001144892294 1071759023 /nfs/dbraw/zinc/75/90/23/1071759023.db2.gz HIIYSKKFPUFKQZ-ZQASAOEGSA-N -2 3 408.161 -2.392 20 0 HAADHL O=C(Nc1cnc2c(Cl)nc(Br)cn12)C([O-])=C([O-])[C@@H](O)[C@H](O)CO ZINC001144894367 1071762275 /nfs/dbraw/zinc/76/22/75/1071762275.db2.gz GGORGMZIBYNNFN-BTZDVCGTSA-N -2 3 423.607 -1.272 20 0 HAADHL O=C(Nc1cnc2c(Cl)nc(Br)cn12)C([O-])=C([O-])[C@H](O)[C@H](O)CO ZINC001144894370 1071762260 /nfs/dbraw/zinc/76/22/60/1071762260.db2.gz GGORGMZIBYNNFN-FOPMIJGASA-N -2 3 423.607 -1.272 20 0 HAADHL O=C(Nc1cnc2c(Cl)nc(Br)cn12)C([O-])=C([O-])[C@H](O)[C@@H](O)CO ZINC001144894371 1071762238 /nfs/dbraw/zinc/76/22/38/1071762238.db2.gz GGORGMZIBYNNFN-MNWLTOSCSA-N -2 3 423.607 -1.272 20 0 HAADHL O=C(Nc1cnc2c(Cl)nc(Br)cn12)C([O-])=C([O-])[C@@H](O)[C@@H](O)CO ZINC001144894373 1071762326 /nfs/dbraw/zinc/76/23/26/1071762326.db2.gz GGORGMZIBYNNFN-ZQASAOEGSA-N -2 3 423.607 -1.272 20 0 HAADHL COC(=O)c1nc(Br)sc1NC(=O)C([O-])=C([O-])[C@H](O)[C@@H](O)CO ZINC001144895030 1071742037 /nfs/dbraw/zinc/74/20/37/1071742037.db2.gz JSSHHZBAMIJHAJ-OTWZMJIISA-N -2 3 413.202 -1.725 20 0 HAADHL COC(=O)c1nc(Br)sc1NC(=O)C([O-])=C([O-])[C@@H](O)[C@H](O)CO ZINC001144895041 1071742019 /nfs/dbraw/zinc/74/20/19/1071742019.db2.gz JSSHHZBAMIJHAJ-PQLUHFTBSA-N -2 3 413.202 -1.725 20 0 HAADHL COC(=O)c1nc(Br)sc1NC(=O)C([O-])=C([O-])[C@H](O)[C@H](O)CO ZINC001144895042 1071741931 /nfs/dbraw/zinc/74/19/31/1071741931.db2.gz JSSHHZBAMIJHAJ-UYFOZJQFSA-N -2 3 413.202 -1.725 20 0 HAADHL COC(=O)c1nc(Br)sc1NC(=O)C([O-])=C([O-])[C@@H](O)[C@@H](O)CO ZINC001144895043 1071741990 /nfs/dbraw/zinc/74/19/90/1071741990.db2.gz JSSHHZBAMIJHAJ-ZXEDONINSA-N -2 3 413.202 -1.725 20 0 HAADHL CCOC(=O)c1nc(Cl)nc(Cl)c1NC(=O)C([O-])=C([O-])[C@@H](O)[C@H](O)CO ZINC001144896313 1071745831 /nfs/dbraw/zinc/74/58/31/1071745831.db2.gz ZKGGTCJPFVRXCT-BTZDVCGTSA-N -2 3 412.182 -1.457 20 0 HAADHL CCOC(=O)c1nc(Cl)nc(Cl)c1NC(=O)C([O-])=C([O-])[C@H](O)[C@H](O)CO ZINC001144896314 1071745785 /nfs/dbraw/zinc/74/57/85/1071745785.db2.gz ZKGGTCJPFVRXCT-FOPMIJGASA-N -2 3 412.182 -1.457 20 0 HAADHL CCOC(=O)c1nc(Cl)nc(Cl)c1NC(=O)C([O-])=C([O-])[C@H](O)[C@@H](O)CO ZINC001144896315 1071745805 /nfs/dbraw/zinc/74/58/05/1071745805.db2.gz ZKGGTCJPFVRXCT-MNWLTOSCSA-N -2 3 412.182 -1.457 20 0 HAADHL CCOC(=O)c1nc(Cl)nc(Cl)c1NC(=O)C([O-])=C([O-])[C@@H](O)[C@@H](O)CO ZINC001144896317 1071746278 /nfs/dbraw/zinc/74/62/78/1071746278.db2.gz ZKGGTCJPFVRXCT-ZQASAOEGSA-N -2 3 412.182 -1.457 20 0 HAADHL O=C([N-][C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O)C(F)(F)c1ccccn1 ZINC001177305388 1071788622 /nfs/dbraw/zinc/78/86/22/1071788622.db2.gz VLGWGXCJQAURFR-NENRSDFPSA-N -2 3 414.339 -2.083 20 0 HAADHL O=C([N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O)C(F)(F)c1ccccn1 ZINC001177305389 1071788557 /nfs/dbraw/zinc/78/85/57/1071788557.db2.gz VLGWGXCJQAURFR-QVDPWDGTSA-N -2 3 414.339 -2.083 20 0 HAADHL O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O)c1[n-]c(=O)ccc1Cl ZINC001184817009 1071829869 /nfs/dbraw/zinc/82/98/69/1071829869.db2.gz ZARVUYFJAHGVRL-GCIUGKJYSA-N -2 3 414.776 -2.776 20 0 HAADHL O=C(N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O)c1[n-]c(=O)ccc1Cl ZINC001184817010 1071829531 /nfs/dbraw/zinc/82/95/31/1071829531.db2.gz ZARVUYFJAHGVRL-YFRUYUJSSA-N -2 3 414.776 -2.776 20 0 HAADHL Cc1oncc1S(=O)(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001187413775 1071854395 /nfs/dbraw/zinc/85/43/95/1071854395.db2.gz IGLZRGOKMLRDBK-GRUVDUQJSA-N -2 3 404.375 -3.112 20 0 HAADHL Cc1oncc1S(=O)(=O)[N-][C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001187413776 1071854469 /nfs/dbraw/zinc/85/44/69/1071854469.db2.gz IGLZRGOKMLRDBK-QXOHVQIXSA-N -2 3 404.375 -3.112 20 0 HAADHL NC(=O)CNC(=O)CNC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1F ZINC001195269372 1071881453 /nfs/dbraw/zinc/88/14/53/1071881453.db2.gz YUOTWOCNVOTERT-UHFFFAOYSA-N -2 3 408.339 -2.341 20 0 HAADHL COC(=O)c1nc(C(C)(C)N)n(C)c(=O)c1OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-] ZINC001218417104 1072243484 /nfs/dbraw/zinc/24/34/84/1072243484.db2.gz LEVGJVCCZXQTOL-HZGVNTEJSA-N -2 3 415.355 -1.798 20 0 HAADHL COC(=O)c1nc(C(C)(C)N)n(C)c(=O)c1OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-] ZINC001218417105 1072243379 /nfs/dbraw/zinc/24/33/79/1072243379.db2.gz LEVGJVCCZXQTOL-IMTBSYHQSA-N -2 3 415.355 -1.798 20 0 HAADHL COC(=O)c1nc(C(C)(C)N)n(C)c(=O)c1OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-] ZINC001218417106 1072244140 /nfs/dbraw/zinc/24/41/40/1072244140.db2.gz LEVGJVCCZXQTOL-MUWHJKNJSA-N -2 3 415.355 -1.798 20 0 HAADHL COC(=O)c1nc(C(C)(C)N)n(C)c(=O)c1OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-] ZINC001218417107 1072244161 /nfs/dbraw/zinc/24/41/61/1072244161.db2.gz LEVGJVCCZXQTOL-RCOVLWMOSA-N -2 3 415.355 -1.798 20 0 HAADHL COC(=O)c1nc(C(C)(C)N)n(C)c(=O)c1OC(=O)[C@H](O)COP(=O)([O-])[O-] ZINC001218440188 1072243919 /nfs/dbraw/zinc/24/39/19/1072243919.db2.gz FMTCGMVZIFHWIT-ZCFIWIBFSA-N -2 3 409.288 -1.864 20 0 HAADHL Cc1noc(C)c1S(=O)(=O)[N-][C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001258791856 1072332101 /nfs/dbraw/zinc/33/21/01/1072332101.db2.gz UDZDFIYHAIGSJQ-UEWQFTGXSA-N -2 3 418.402 -2.803 20 0 HAADHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001258791889 1072332837 /nfs/dbraw/zinc/33/28/37/1072332837.db2.gz UDZDFIYHAIGSJQ-VCMDJLOCSA-N -2 3 418.402 -2.803 20 0 HAADHL NC(=O)CNC(=O)CNC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001259226194 1072334385 /nfs/dbraw/zinc/33/43/85/1072334385.db2.gz RMQOGXPPQXOPFP-UHFFFAOYSA-N -2 3 424.794 -1.827 20 0 HAADHL