smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c[nH+]1 ZINC001176237620 794383520 /nfs/dbraw/zinc/38/35/20/794383520.db2.gz YBHNBJPPMLLLMD-UHFFFAOYSA-N -1 2 301.302 2.288 20 0 DEADLM CCCN(CCC)c1cc(NCCCc2c[nH][nH]c2=O)[nH+]cn1 ZINC001156278120 797963829 /nfs/dbraw/zinc/96/38/29/797963829.db2.gz DQRBKZXNWARMCF-CYBMUJFWSA-N -1 2 318.425 2.027 20 0 DEADLM CCCCOC(=O)[C@@H](C)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234332761 802355053 /nfs/dbraw/zinc/35/50/53/802355053.db2.gz RSRKYABCYWKLBX-SNVBAGLBSA-N -1 2 318.262 2.269 20 0 DEADLM CCCCOC(=O)[C@@H](C)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234332761 802355062 /nfs/dbraw/zinc/35/50/62/802355062.db2.gz RSRKYABCYWKLBX-SNVBAGLBSA-N -1 2 318.262 2.269 20 0 DEADLM O=C([O-])CSCC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000232389001 949769046 /nfs/dbraw/zinc/76/90/46/949769046.db2.gz HWNBNGGNWPEDIR-UHFFFAOYSA-N -1 2 310.158 2.455 20 0 DEADLM C[C@@H](C(=O)[O-])c1noc(-c2cccc(Br)c2O)n1 ZINC001588602086 959431231 /nfs/dbraw/zinc/43/12/31/959431231.db2.gz CQRBBBPKRSEZTP-RXMQYKEDSA-N -1 2 313.107 2.393 20 0 DEADLM CCc1cnc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)o1 ZINC001597632350 988603315 /nfs/dbraw/zinc/60/33/15/988603315.db2.gz TVPFWMHOBPDPPA-UHFFFAOYSA-N -1 2 310.331 2.044 20 0 DEADLM C[C@@H]1CN(C(=O)c2cc(F)cc(Cl)c2O)C[C@H]1CC(=O)[O-] ZINC001599862614 989193531 /nfs/dbraw/zinc/19/35/31/989193531.db2.gz IZZMDWWEYLAWGP-HTQZYQBOSA-N -1 2 315.728 2.368 20 0 DEADLM CN(Cc1nc(=O)c2sccc2[nH]1)c1cccc(C(=O)[O-])n1 ZINC001598538241 992866354 /nfs/dbraw/zinc/86/63/54/992866354.db2.gz JVXOXGUHABVRBX-UHFFFAOYSA-N -1 2 316.342 2.127 20 0 DEADLM O=C([O-])c1coc(C(=O)Nc2nc(-c3ccccc3F)n[nH]2)c1 ZINC001602551437 1069673454 /nfs/dbraw/zinc/67/34/54/1069673454.db2.gz YEBAZTCVDIBDBB-UHFFFAOYSA-N -1 2 316.248 2.154 20 0 DEADLM CCCCC[C@H](NC(=O)c1cc(F)c(O)c(F)c1)C(=O)[O-] ZINC001605258360 1070662137 /nfs/dbraw/zinc/66/21/37/1070662137.db2.gz BUCTZQSIFYUCQH-NSHDSACASA-N -1 2 301.289 2.434 20 0 DEADLM Nc1cc(CCCCNC(=O)c2c(O)cccc2F)cc[nH+]1 ZINC001640997050 1078687635 /nfs/dbraw/zinc/68/76/35/1078687635.db2.gz USDQYABXERDISK-UHFFFAOYSA-N -1 2 303.337 2.261 20 0 DEADLM O=C([O-])[C@H](CC1CC1)NC(=O)c1cc(F)cc(Cl)c1O ZINC001574309027 1069195863 /nfs/dbraw/zinc/19/58/63/1069195863.db2.gz RFISOJVGQOGUKI-JTQLQIEISA-N -1 2 301.701 2.168 20 0 DEADLM CC(C)Cn1c(-c2n[nH]c(Cl)n2)nnc1N(C)CC1CC1 ZINC001646857419 1074654809 /nfs/dbraw/zinc/65/48/09/1074654809.db2.gz FIRGMVNPSQZKJL-UHFFFAOYSA-N -1 2 309.805 2.219 20 0 DEADLM Cc1ccc([C@@H](CNC(=O)C(F)C(F)(F)F)C(=O)[O-])cc1 ZINC001600375862 1077190369 /nfs/dbraw/zinc/19/03/69/1077190369.db2.gz WWRHTZKJKNAPKS-ZJUUUORDSA-N -1 2 307.243 2.180 20 0 DEADLM Cc1ccc([C@@H](CNC(=O)[C@H](F)C(F)(F)F)C(=O)[O-])cc1 ZINC001600375862 1077190372 /nfs/dbraw/zinc/19/03/72/1077190372.db2.gz WWRHTZKJKNAPKS-ZJUUUORDSA-N -1 2 307.243 2.180 20 0 DEADLM Cc1csc(C(=O)[O-])c1S(=O)(=O)Nc1nc(C)c(C)o1 ZINC001600655444 1077241888 /nfs/dbraw/zinc/24/18/88/1077241888.db2.gz WOMFIIDNDNUWNR-UHFFFAOYSA-N -1 2 316.360 2.160 20 0 DEADLM Cc1nc(NC(=O)c2cc(F)c(O)c(F)c2)sc1C(=O)[O-] ZINC001600713112 1077254781 /nfs/dbraw/zinc/25/47/81/1077254781.db2.gz NBAWFONVHXLOFL-UHFFFAOYSA-N -1 2 314.269 2.386 20 0 DEADLM Cc1oncc1NS(=O)(=O)c1ccc(Cl)cc1C(=O)[O-] ZINC001600864426 1077290731 /nfs/dbraw/zinc/29/07/31/1077290731.db2.gz NQEGJJKQGZNJTA-UHFFFAOYSA-N -1 2 316.722 2.135 20 0 DEADLM O=C([O-])C[C@H]1CSCCN1C(=O)c1cccc(Cl)c1O ZINC001601968619 1077485311 /nfs/dbraw/zinc/48/53/11/1077485311.db2.gz BBKUPTDRDSQIJE-QMMMGPOBSA-N -1 2 315.778 2.078 20 0 DEADLM O=C(c1ccc(Cl)cc1O)N1CC[NH2+]C[C@H]1c1ccncc1 ZINC001650353095 1079553002 /nfs/dbraw/zinc/55/30/02/1079553002.db2.gz HULYFVBJVGEJFF-AWEZNQCLSA-N -1 2 317.776 2.227 20 0 DEADLM CC(C)NC(=O)c1ccc(-c2ccc([P@@](=O)([O-])O)cc2)cc1 ZINC001240028125 1139220335 /nfs/dbraw/zinc/22/03/35/1139220335.db2.gz UDZVPISKJVEEOL-UHFFFAOYSA-N -1 2 319.297 2.295 20 0 DEADLM CC(C)NC(=O)c1ccc(-c2ccc([P@](=O)([O-])O)cc2)cc1 ZINC001240028125 1139220343 /nfs/dbraw/zinc/22/03/43/1139220343.db2.gz UDZVPISKJVEEOL-UHFFFAOYSA-N -1 2 319.297 2.295 20 0 DEADLM O=c1ccc2cc(-c3ccc([P@](=O)([O-])O)cc3)ccc2[nH]1 ZINC001244240245 1140329110 /nfs/dbraw/zinc/32/91/10/1140329110.db2.gz PWLRBHBQOQXGJT-UHFFFAOYSA-N -1 2 301.238 2.410 20 0 DEADLM O=c1ccc2cc(-c3ccc([P@@](=O)([O-])O)cc3)ccc2[nH]1 ZINC001244240245 1140329119 /nfs/dbraw/zinc/32/91/19/1140329119.db2.gz PWLRBHBQOQXGJT-UHFFFAOYSA-N -1 2 301.238 2.410 20 0 DEADLM CCn1cc(S(=O)(=O)Nc2cc(C)ccc2O)cc1C(=O)[O-] ZINC000348882289 540025769 /nfs/dbraw/zinc/02/57/69/540025769.db2.gz AUHHDPIDPJQQGC-UHFFFAOYSA-N -1 2 324.358 2.021 20 0 DEADLM Cc1noc([C@@H]2CCC[N@H+]2Cc2cc(=O)[nH]c(C3CC3)n2)n1 ZINC000579088821 356918478 /nfs/dbraw/zinc/91/84/78/356918478.db2.gz OZFFFEPYGFLJHU-LBPRGKRZSA-N -1 2 301.350 2.088 20 0 DEADLM CN(C)C(=O)N(C)[C@H]1CC[N@H+](Cc2cccc(O)c2Cl)C1 ZINC000668689647 540710657 /nfs/dbraw/zinc/71/06/57/540710657.db2.gz WHLNVGGGONEZEB-LBPRGKRZSA-N -1 2 311.813 2.233 20 0 DEADLM CC(C)CS(=O)(=O)N(CC(=O)[O-])Cc1ccc(Cl)cc1 ZINC000275384768 212302764 /nfs/dbraw/zinc/30/27/64/212302764.db2.gz XWEBXRPBZHOZGV-UHFFFAOYSA-N -1 2 319.810 2.212 20 0 DEADLM Cc1ccc(Cl)c(S(=O)(=O)NCC(C)(C)C(=O)[O-])c1 ZINC000275385054 212302435 /nfs/dbraw/zinc/30/24/35/212302435.db2.gz ZZWQXPRTMQVYIZ-UHFFFAOYSA-N -1 2 305.783 2.038 20 0 DEADLM O=C([O-])c1cccc(S(=O)(=O)Nc2nc3c(s2)CCC3)c1 ZINC000042306044 183252260 /nfs/dbraw/zinc/25/22/60/183252260.db2.gz JPIDSIMRNWQJOH-UHFFFAOYSA-N -1 2 324.383 2.131 20 0 DEADLM Cc1noc(C)c1NS(=O)(=O)c1ccc(C)c(C(=O)[O-])c1C ZINC000270056496 208112095 /nfs/dbraw/zinc/11/20/95/208112095.db2.gz JSPKUDAVGFNJQZ-UHFFFAOYSA-N -1 2 324.358 2.407 20 0 DEADLM Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2O)s1 ZINC000124659607 195665684 /nfs/dbraw/zinc/66/56/84/195665684.db2.gz LFAVOWKPALZYCW-UHFFFAOYSA-N -1 2 313.356 2.261 20 0 DEADLM COc1ccc(CNc2nc(CC(C)C)ns2)cc1C(=O)[O-] ZINC000565042382 292129659 /nfs/dbraw/zinc/12/96/59/292129659.db2.gz YUZACPGPKOFVJS-UHFFFAOYSA-N -1 2 321.402 2.477 20 0 DEADLM CCCOc1ccccc1NS(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000315358192 145359948 /nfs/dbraw/zinc/35/99/48/145359948.db2.gz CXBHMUUGMMKSFF-UHFFFAOYSA-N -1 2 324.358 2.303 20 0 DEADLM CN(Cc1nc(C2CC2)nn1C)Cc1ccc(C(=O)[O-])cc1 ZINC000565601576 292173233 /nfs/dbraw/zinc/17/32/33/292173233.db2.gz YWUQVHKCLISVGI-UHFFFAOYSA-N -1 2 300.362 2.023 20 0 DEADLM COc1ccc(C(=O)[O-])c(NS(=O)(=O)c2cccs2)c1 ZINC000108931857 402264909 /nfs/dbraw/zinc/26/49/09/402264909.db2.gz LSJGUFFGGNWFKA-UHFFFAOYSA-N -1 2 313.356 2.256 20 0 DEADLM COC[C@@H]1CC[N@@H+]1Cc1ccc(OC)c(O)c1Br ZINC000293768255 403559232 /nfs/dbraw/zinc/55/92/32/403559232.db2.gz YHSOWBANTHDUQA-JTQLQIEISA-N -1 2 316.195 2.384 20 0 DEADLM Cc1cc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2O)c(C)o1 ZINC000436994580 405176679 /nfs/dbraw/zinc/17/66/79/405176679.db2.gz NIUAIGCPEJGFMD-UHFFFAOYSA-N -1 2 311.315 2.101 20 0 DEADLM O=C([O-])[C@@H](CNc1nc(C2CC2)ns1)Cc1ccccc1 ZINC000572648426 406710962 /nfs/dbraw/zinc/71/09/62/406710962.db2.gz CSYUNRHIUCQOFN-GFCCVEGCSA-N -1 2 303.387 2.193 20 0 DEADLM CC[N@H+](CC(=O)Nc1c(=O)[nH][nH]c1-c1ccccc1)C1CC1 ZINC000646465309 406867923 /nfs/dbraw/zinc/86/79/23/406867923.db2.gz KWNCNHGJDQJARZ-UHFFFAOYSA-N -1 2 300.362 2.205 20 0 DEADLM O=C([O-])c1nscc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000833346880 601603309 /nfs/dbraw/zinc/60/33/09/601603309.db2.gz QTFYRHMDEQAMGA-UHFFFAOYSA-N -1 2 318.763 2.296 20 0 DEADLM Cc1nc(C[N@H+](C)CCCNC(=O)c2ccccc2O)oc1C ZINC001234099932 802294830 /nfs/dbraw/zinc/29/48/30/802294830.db2.gz SSCDHJLWGSUWIN-UHFFFAOYSA-N -1 2 317.389 2.249 20 0 DEADLM O=C([O-])[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@H]1c1ccccc1 ZINC001595184567 952258861 /nfs/dbraw/zinc/25/88/61/952258861.db2.gz RRVUPTXHXFGCDM-AXFHLTTASA-N -1 2 319.254 2.214 20 0 DEADLM O=C([O-])[C@@H]1CN(C(=O)[C@H](F)C(F)(F)F)C[C@H]1c1ccccc1 ZINC001595184567 952258865 /nfs/dbraw/zinc/25/88/65/952258865.db2.gz RRVUPTXHXFGCDM-AXFHLTTASA-N -1 2 319.254 2.214 20 0 DEADLM COc1cccc([C@@H](C(=O)[O-])N(C)C(=O)C(F)C(F)(F)F)c1 ZINC001599647500 994446322 /nfs/dbraw/zinc/44/63/22/994446322.db2.gz KMZNTWLBVYLLPA-VHSXEESVSA-N -1 2 323.242 2.180 20 0 DEADLM COc1cccc([C@@H](C(=O)[O-])N(C)C(=O)[C@@H](F)C(F)(F)F)c1 ZINC001599647500 994446328 /nfs/dbraw/zinc/44/63/28/994446328.db2.gz KMZNTWLBVYLLPA-VHSXEESVSA-N -1 2 323.242 2.180 20 0 DEADLM O=C([O-])[C@]12CCC[C@H]1CN(C(=O)c1cccc(Cl)c1O)C2 ZINC001602626674 1069708279 /nfs/dbraw/zinc/70/82/79/1069708279.db2.gz KJNJNUPCKSRLNW-VFZGTOFNSA-N -1 2 309.749 2.373 20 0 DEADLM CC[C@@](CNC(=O)C(F)C(F)(F)F)(C(=O)[O-])c1ccccc1 ZINC001605026457 1070579319 /nfs/dbraw/zinc/57/93/19/1070579319.db2.gz BQJLZLCBKWJQBZ-MFKMUULPSA-N -1 2 321.270 2.436 20 0 DEADLM CC[C@@](CNC(=O)[C@@H](F)C(F)(F)F)(C(=O)[O-])c1ccccc1 ZINC001605026457 1070579324 /nfs/dbraw/zinc/57/93/24/1070579324.db2.gz BQJLZLCBKWJQBZ-MFKMUULPSA-N -1 2 321.270 2.436 20 0 DEADLM Cc1cc(C=O)c(O)c(C(=O)NC[C@H]2[N@@H+](C)CCCC2(C)C)c1 ZINC001634786537 1078438124 /nfs/dbraw/zinc/43/81/24/1078438124.db2.gz KMAZUQNQBCZHRF-OAHLLOKOSA-N -1 2 318.417 2.363 20 0 DEADLM O=C([O-])Cc1cnc(NC(=O)c2cc(F)c(O)c(F)c2)s1 ZINC001574371223 1069210406 /nfs/dbraw/zinc/21/04/06/1069210406.db2.gz OVORVVXIOUZEFM-UHFFFAOYSA-N -1 2 314.269 2.006 20 0 DEADLM O=C([O-])C1(CNC(=O)c2c(O)cc(F)cc2F)CCCCC1 ZINC001601471622 1077400021 /nfs/dbraw/zinc/40/00/21/1077400021.db2.gz GSJUATLKLXSWQZ-UHFFFAOYSA-N -1 2 313.300 2.435 20 0 DEADLM O=C([O-])[C@H](NC(=O)C(F)C(F)(F)F)c1cc(F)ccc1F ZINC001601663884 1077427831 /nfs/dbraw/zinc/42/78/31/1077427831.db2.gz CUCMAPUCAAXISV-HTQZYQBOSA-N -1 2 315.169 2.107 20 0 DEADLM O=C([O-])[C@H](NC(=O)[C@@H](F)C(F)(F)F)c1cc(F)ccc1F ZINC001601663884 1077427834 /nfs/dbraw/zinc/42/78/34/1077427834.db2.gz CUCMAPUCAAXISV-HTQZYQBOSA-N -1 2 315.169 2.107 20 0 DEADLM O=C([O-])C[C@@H](NC(=O)c1cc(F)c(O)c(F)c1)C1CCCC1 ZINC001601904027 1077473888 /nfs/dbraw/zinc/47/38/88/1077473888.db2.gz PQLYPOZCIONTOS-GFCCVEGCSA-N -1 2 313.300 2.434 20 0 DEADLM Cc1cc(C)cc([C@H](NC(=O)C(F)C(F)(F)F)C(=O)[O-])c1 ZINC001610457207 1078023252 /nfs/dbraw/zinc/02/32/52/1078023252.db2.gz VDWKQCAYGPMBHN-UWVGGRQHSA-N -1 2 307.243 2.446 20 0 DEADLM Cc1cc(C)cc([C@H](NC(=O)[C@H](F)C(F)(F)F)C(=O)[O-])c1 ZINC001610457207 1078023257 /nfs/dbraw/zinc/02/32/57/1078023257.db2.gz VDWKQCAYGPMBHN-UWVGGRQHSA-N -1 2 307.243 2.446 20 0 DEADLM O=[P@@]([O-])(O)c1ccc(N[C@@H]2CCNc3ccccc32)cc1 ZINC001168647634 1084412342 /nfs/dbraw/zinc/41/23/42/1084412342.db2.gz DVXVKCGHUFTYOD-OAHLLOKOSA-N -1 2 304.286 2.458 20 0 DEADLM O=[P@]([O-])(O)c1ccc(N[C@@H]2CCNc3ccccc32)cc1 ZINC001168647634 1084412345 /nfs/dbraw/zinc/41/23/45/1084412345.db2.gz DVXVKCGHUFTYOD-OAHLLOKOSA-N -1 2 304.286 2.458 20 0 DEADLM C[C@@H]1C[N@H+](Cc2ccc(Br)c(O)c2)CC[C@H]1O ZINC001236693101 1138394912 /nfs/dbraw/zinc/39/49/12/1138394912.db2.gz WKQKERNDLKSLFG-BXKDBHETSA-N -1 2 300.196 2.357 20 0 DEADLM C[C@H]1C[N@H+](Cc2ccc(Br)c(O)c2)CC[C@@H]1O ZINC001236693105 1138395182 /nfs/dbraw/zinc/39/51/82/1138395182.db2.gz WKQKERNDLKSLFG-CABZTGNLSA-N -1 2 300.196 2.357 20 0 DEADLM CCc1[nH]nc2ncc(-c3ccc4nc(C(=O)OC)nc-4[nH]3)cc12 ZINC001242825241 1140037001 /nfs/dbraw/zinc/03/70/01/1140037001.db2.gz CKLWCYSATJSPIE-UHFFFAOYSA-N -1 2 322.328 2.245 20 0 DEADLM O=C([O-])c1cccc(S(=O)(=O)Nc2cccc(Cl)n2)c1 ZINC000149704254 186052697 /nfs/dbraw/zinc/05/26/97/186052697.db2.gz NSXCJXQMDTUNRV-UHFFFAOYSA-N -1 2 312.734 2.234 20 0 DEADLM O=C([O-])CC[C@@H](NS(=O)(=O)CCC1CC1)c1ccccc1 ZINC000275384724 212302943 /nfs/dbraw/zinc/30/29/43/212302943.db2.gz ZXQSCDWFHFRNHQ-CQSZACIVSA-N -1 2 311.403 2.312 20 0 DEADLM Cc1oc(C)c(S(=O)(=O)Nc2cccnc2C)c1C(=O)[O-] ZINC000091495240 193063763 /nfs/dbraw/zinc/06/37/63/193063763.db2.gz QADIIDXTSHSQDG-UHFFFAOYSA-N -1 2 310.331 2.099 20 0 DEADLM Cc1ncccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000091495262 193064122 /nfs/dbraw/zinc/06/41/22/193064122.db2.gz UMMCRZWCAFYMMU-UHFFFAOYSA-N -1 2 310.306 2.028 20 0 DEADLM 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