smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000000443515 361174643 /nfs/dbraw/zinc/17/46/43/361174643.db2.gz GJSRLJGGQRYSNH-RIYZIHGNSA-N 0 1 299.305 2.414 50 10 CECAMN CN(C)c1ccc(CN(C)Cc2cnn(C)c2)cc1 ZINC000095468657 364388738 /nfs/dbraw/zinc/38/87/38/364388738.db2.gz UGBKCVXNLONSFL-UHFFFAOYSA-N 0 1 258.369 2.118 50 10 CECAMN CCCO[C@H]1CCCN(Cc2ccc(O)c(O)c2)C1 ZINC000067850651 362929171 /nfs/dbraw/zinc/92/91/71/362929171.db2.gz BXOSKHWKJMSSMI-ZDUSSCGKSA-N 0 1 265.353 2.489 50 10 CECAMN CNC(=O)c1nc[nH]c1N=Nc1ccc(OC)cc1OC ZINC000004476837 361317496 /nfs/dbraw/zinc/31/74/96/361317496.db2.gz RJLGXJDDNYSOSE-ISLYRVAYSA-N 0 1 289.295 2.202 50 10 CECAMN COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000015973896 361482032 /nfs/dbraw/zinc/48/20/32/361482032.db2.gz DCCXPTQVFZFDSG-PTNGSMBKSA-N 0 1 294.310 2.157 50 10 CECAMN Oc1ccc(Br)cc1CN1CCC[C@H](O)C1 ZINC000023281340 361597408 /nfs/dbraw/zinc/59/74/08/361597408.db2.gz IOCNLYSHILJJEQ-NSHDSACASA-N 0 1 286.169 2.111 50 10 CECAMN CCOCCC[NH2+]Cc1cc(-c2cnccn2)ccc1[O-] ZINC000299765661 379131452 /nfs/dbraw/zinc/13/14/52/379131452.db2.gz BMXQKAXGPPSNMA-UHFFFAOYSA-N 0 1 287.363 2.365 50 10 CECAMN CN1C(=O)NC(=O)/C(=C\c2ccc(Cl)cc2Cl)C1=O ZINC000001225775 361199478 /nfs/dbraw/zinc/19/94/78/361199478.db2.gz QNWNIEQHWWWPOA-XBXARRHUSA-N 0 1 299.113 2.085 50 10 CECAMN CN(C)c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])C(C)(C)S2)cc1 ZINC000004347827 361313768 /nfs/dbraw/zinc/31/37/68/361313768.db2.gz KMUBBRNQZPZYJM-NWDGAFQWSA-N 0 1 280.393 2.319 50 10 CECAMN COc1cc([C@H]2NCCc3cc(O)c(O)cc32)ccc1O ZINC000019691253 277389005 /nfs/dbraw/zinc/38/90/05/277389005.db2.gz VFVHBGRIYWENGB-MRXNPFEDSA-N 0 1 287.315 2.047 50 10 CECAMN O=c1[nH][nH]cc1C=Nc1ccc(Cl)cc1Cl ZINC000095921839 185032023 /nfs/dbraw/zinc/03/20/23/185032023.db2.gz NBQKQEBCJKDAML-GQCTYLIASA-N 0 1 256.092 2.405 50 10 CECAMN Cc1[nH]n(-c2ccc(C)c(Cl)c2)c(=O)c1CN=O ZINC000095471450 364390620 /nfs/dbraw/zinc/39/06/20/364390620.db2.gz NLDBXTAJSYACGQ-POHAHGRESA-N 0 1 265.700 2.234 50 10 CECAMN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1CN=O ZINC000100149356 364540897 /nfs/dbraw/zinc/54/08/97/364540897.db2.gz OXNOKBVBXJHKKB-UXBLZVDNSA-N 0 1 296.124 2.034 50 10 CECAMN Cc1ccc(N2NC(=O)/C(=C\c3ccco3)C2=O)cc1C ZINC000002952308 230367594 /nfs/dbraw/zinc/36/75/94/230367594.db2.gz ZIAKVJNCMCSJLI-NTEUORMPSA-N 0 1 282.299 2.358 50 10 CECAMN CCCC[N@H+](CCCS(=O)(=O)[O-])c1ccc(N)cc1 ZINC000004552220 361321143 /nfs/dbraw/zinc/32/11/43/361321143.db2.gz KXSVXMICRNGRGJ-UHFFFAOYSA-N 0 1 286.397 2.153 50 10 CECAMN CCCC[N@@H+](CCCS(=O)(=O)[O-])c1ccc(N)cc1 ZINC000004552220 361321149 /nfs/dbraw/zinc/32/11/49/361321149.db2.gz KXSVXMICRNGRGJ-UHFFFAOYSA-N 0 1 286.397 2.153 50 10 CECAMN COc1cccc(N=Nc2c(=O)[nH]n3c2[nH]c(C)cc3=O)c1 ZINC000008671153 170344919 /nfs/dbraw/zinc/34/49/19/170344919.db2.gz ZZCNPODJTKJXFC-WUKNDPDISA-N 0 1 299.290 2.048 50 10 CECAMN CN(C)c1ccc(CN2CCN(c3ccccn3)CC2)cc1 ZINC000000294060 361158124 /nfs/dbraw/zinc/15/81/24/361158124.db2.gz AJBLQZYNKAYJBV-UHFFFAOYSA-N 0 1 296.418 2.470 50 10 CECAMN O=c1cc(O)n(-c2ccccc2)n1-c1ccccc1 ZINC000100028517 364538728 /nfs/dbraw/zinc/53/87/28/364538728.db2.gz XDPKQGKEOCYMQC-UHFFFAOYSA-N 0 1 252.273 2.372 50 10 CECAMN COCC[NH2+]Cc1cc(-c2nc(C)cnc2C)ccc1[O-] ZINC000011966721 170463461 /nfs/dbraw/zinc/46/34/61/170463461.db2.gz AWCYFKADRKMHBN-UHFFFAOYSA-N 0 1 287.363 2.202 50 10 CECAMN COC(=O)CN(Cc1ccccc1O)C1CCCC1 ZINC000071904915 363119790 /nfs/dbraw/zinc/11/97/90/363119790.db2.gz ZBCSCUAEXNPBCN-UHFFFAOYSA-N 0 1 263.337 2.310 50 10 CECAMN CC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1 ZINC000002582161 538745443 /nfs/dbraw/zinc/74/54/43/538745443.db2.gz REEPUKZAFHBXOI-UHFFFAOYSA-N 0 1 289.287 2.021 50 10 CECAMN CCOC(=O)C1=C(C)Nc2ccccc2[S@]1=O ZINC000001402887 361203976 /nfs/dbraw/zinc/20/39/76/361203976.db2.gz LICNNHIUDKUNBE-KRWDZBQOSA-N 0 1 251.307 2.014 50 10 CECAMN Cc1ccc(/C=C2/C(=O)NC(=O)N(C(C)(C)C)C2=O)s1 ZINC000000503448 230366374 /nfs/dbraw/zinc/36/63/74/230366374.db2.gz IZXZYAVXAUDDJV-YFHOEESVSA-N 0 1 292.360 2.317 50 10 CECAMN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccccc1 ZINC000000368308 394448961 /nfs/dbraw/zinc/44/89/61/394448961.db2.gz RQXYHQUNKBQPKO-GXDHUFHOSA-N 0 1 282.274 2.287 50 10 CECAMN COc1cccc(CNc2ccc3nn[nH]c3c2)c1O ZINC000004342683 361312367 /nfs/dbraw/zinc/31/23/67/361312367.db2.gz MQHLVBJZQPALQM-UHFFFAOYSA-N 0 1 270.292 2.284 50 10 CECAMN COc1cccc(CNc2ccc3n[nH]nc3c2)c1O ZINC000004342683 361312372 /nfs/dbraw/zinc/31/23/72/361312372.db2.gz MQHLVBJZQPALQM-UHFFFAOYSA-N 0 1 270.292 2.284 50 10 CECAMN CCc1cccc2c(C=C3C(=O)NC(=O)NC3=O)c[nH]c21 ZINC000008766459 170354679 /nfs/dbraw/zinc/35/46/79/170354679.db2.gz XIKZCJFTSPVFCA-UHFFFAOYSA-N 0 1 283.287 2.320 50 10 CECAMN CCCCN1C(=O)NC(=O)/C(=C/c2ccc(C)s2)C1=O ZINC000004865549 628723347 /nfs/dbraw/zinc/72/33/47/628723347.db2.gz WVWXZUBFMBZZTC-FLIBITNWSA-N 0 1 292.360 2.318 50 10 CECAMN O=c1cc(C[NH+]2CCCCC2)c2cc(O)c([O-])cc2o1 ZINC000002122944 361228077 /nfs/dbraw/zinc/22/80/77/361228077.db2.gz MIBJVUQJZUZBOP-UHFFFAOYSA-N 0 1 275.304 2.190 50 10 CECAMN COc1ccc(N2CCN(CCc3ccncc3)CC2)cc1 ZINC000006476233 361336551 /nfs/dbraw/zinc/33/65/51/361336551.db2.gz BEZXRDIQDCEGBB-UHFFFAOYSA-N 0 1 297.402 2.455 50 10 CECAMN [O-]c1ccc(-c2cnccn2)cc1C[N@H+]1CCCC[C@H]1CO ZINC000011841090 361366248 /nfs/dbraw/zinc/36/62/48/361366248.db2.gz PEHQDJTXZUAZAZ-HNNXBMFYSA-N 0 1 299.374 2.196 50 10 CECAMN [O-]c1ccc(-c2cnccn2)cc1C[N@@H+]1CCCC[C@H]1CO ZINC000011841090 361366253 /nfs/dbraw/zinc/36/62/53/361366253.db2.gz PEHQDJTXZUAZAZ-HNNXBMFYSA-N 0 1 299.374 2.196 50 10 CECAMN Oc1c(Cl)cc(Cl)cc1CNn1cnnc1 ZINC000000553255 361186940 /nfs/dbraw/zinc/18/69/40/361186940.db2.gz BRTUSYUVUGWYTG-UHFFFAOYSA-N 0 1 259.096 2.034 50 10 CECAMN CC(C)=C1C(=O)NN(c2ccc(Cl)cc2)C1=O ZINC000000439115 394450188 /nfs/dbraw/zinc/45/01/88/394450188.db2.gz IGYOBUIRJASMJO-UHFFFAOYSA-N 0 1 250.685 2.054 50 10 CECAMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1ccco1 ZINC000008767752 170354928 /nfs/dbraw/zinc/35/49/28/170354928.db2.gz FNDMBWGHASKADA-XFFZJAGNSA-N 0 1 286.243 2.375 50 10 CECAMN CC(=O)c1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1 ZINC000000215683 361147279 /nfs/dbraw/zinc/14/72/79/361147279.db2.gz HFCNVYIXOOSYQL-UHFFFAOYSA-N 0 1 289.287 2.021 50 10 CECAMN CCCCN1C(=O)NC(=O)C(=CC=Cc2ccco2)C1=O ZINC000017056252 361504342 /nfs/dbraw/zinc/50/43/42/361504342.db2.gz SETMMDLKNXBECG-HOGPSILUSA-N 0 1 288.303 2.302 50 10 CECAMN CC[C@@H](C(N)=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000095978517 364396211 /nfs/dbraw/zinc/39/62/11/364396211.db2.gz GFRJFFPKRSLIPZ-INIZCTEOSA-N 0 1 289.423 2.373 50 10 CECAMN CN(Cc1ccccc1O)C(=O)c1cc(C2CC2)[nH]n1 ZINC000048606764 394517657 /nfs/dbraw/zinc/51/76/57/394517657.db2.gz ZYEFYGFWKXRICW-UHFFFAOYSA-N 0 1 271.320 2.265 50 10 CECAMN NC(=O)C1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000000032115 361119022 /nfs/dbraw/zinc/11/90/22/361119022.db2.gz QKLUPFPOWJEUQM-UHFFFAOYSA-N 0 1 284.359 2.243 50 10 CECAMN COc1ccc2ccc(O)c(CN3CCOCC3)c2c1 ZINC000025605340 361630117 /nfs/dbraw/zinc/63/01/17/361630117.db2.gz LKFOPKUXZUSRDV-UHFFFAOYSA-N 0 1 273.332 2.386 50 10 CECAMN Cc1[nH]c2ccccc2c1C=C1C(=O)NC(=O)NC1=O ZINC000003156110 394454312 /nfs/dbraw/zinc/45/43/12/394454312.db2.gz OJVKOSRLQLPJMF-UHFFFAOYSA-N 0 1 269.260 2.066 50 10 CECAMN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccs1 ZINC000000368296 361166113 /nfs/dbraw/zinc/16/61/13/361166113.db2.gz JEITXJUBDOIWJN-WQLSENKSSA-N 0 1 288.303 2.349 50 10 CECAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(F)cc1 ZINC000000053750 394447849 /nfs/dbraw/zinc/44/78/49/394447849.db2.gz OANYBHUUBYIOSA-GXDHUFHOSA-N 0 1 282.274 2.287 50 10 CECAMN COCc1cc(CN[C@@H](C)c2n[nH]c(C)n2)ccc1OC ZINC000952992145 616884709 /nfs/dbraw/zinc/88/47/09/616884709.db2.gz XQCSZQMLADHXEK-JTQLQIEISA-N 0 1 290.367 2.119 50 10 CECAMN Oc1cc2c(cc1CN1CCO[C@H]3CCCC[C@@H]31)OCO2 ZINC000054545483 362537018 /nfs/dbraw/zinc/53/70/18/362537018.db2.gz XKWKAHISKDRAAC-JSGCOSHPSA-N 0 1 291.347 2.264 50 10 CECAMN Cc1ccc(N2NC(=O)/C(=C/c3ccco3)C2=O)cc1 ZINC000004471494 361317558 /nfs/dbraw/zinc/31/75/58/361317558.db2.gz NFLVKABPPHCIKP-LCYFTJDESA-N 0 1 268.272 2.049 50 10 CECAMN CN(C)c1ccc([C@H]2[NH2+][C@H](C(=O)[O-])C(C)(C)S2)cc1 ZINC000004640736 361324372 /nfs/dbraw/zinc/32/43/72/361324372.db2.gz KMUBBRNQZPZYJM-NEPJUHHUSA-N 0 1 280.393 2.319 50 10 CECAMN COc1cccc(CN(Cc2cnn(C)c2)C2CC2)c1O ZINC000065501430 362828477 /nfs/dbraw/zinc/82/84/77/362828477.db2.gz WPQHSWGFRGQVHZ-UHFFFAOYSA-N 0 1 287.363 2.299 50 10 CECAMN O=C1NC(=O)C(=Cc2cccc3ccccc23)C(=O)N1 ZINC000003157610 280277270 /nfs/dbraw/zinc/27/72/70/280277270.db2.gz IRRHWYDVBCZPOS-UHFFFAOYSA-N 0 1 266.256 2.430 50 10 CECAMN COc1cc(O)ccc1NS(=O)(=O)c1ccccc1 ZINC000000408004 361171807 /nfs/dbraw/zinc/17/18/07/361171807.db2.gz DGAUCIDGZUNHMO-UHFFFAOYSA-N 0 1 279.317 2.202 50 10 CECAMN Oc1ccc(Br)cc1CN1CCC(O)CC1 ZINC000023281552 361597514 /nfs/dbraw/zinc/59/75/14/361597514.db2.gz QUFXZMNXECYJML-UHFFFAOYSA-N 0 1 286.169 2.111 50 10 CECAMN O=c1[nH][nH]cc1C=Nc1ccc(Cl)cc1Cl ZINC000095921838 185031512 /nfs/dbraw/zinc/03/15/12/185031512.db2.gz NBQKQEBCJKDAML-XQRVVYSFSA-N 0 1 256.092 2.405 50 10 CECAMN CCCO[C@@H]1CCCN(Cc2ccc(O)c(O)c2)C1 ZINC000067850649 362928332 /nfs/dbraw/zinc/92/83/32/362928332.db2.gz BXOSKHWKJMSSMI-CYBMUJFWSA-N 0 1 265.353 2.489 50 10 CECAMN CC(C)=C1C(=O)NN(c2ccc(C)c(Cl)c2)C1=O ZINC000000088348 394448114 /nfs/dbraw/zinc/44/81/14/394448114.db2.gz YIROPWFEEYIJHT-UHFFFAOYSA-N 0 1 264.712 2.363 50 10 CECAMN O=C1NN(c2ccccc2)C(=O)/C1=C\C=C\c1ccco1 ZINC000005123962 170068531 /nfs/dbraw/zinc/06/85/31/170068531.db2.gz PTDRFTNUSKZRCZ-NDUUIVGLSA-N 0 1 280.283 2.297 50 10 CECAMN Cc1cc(O)c(CN(C)Cc2cnn(C)c2)cc1C ZINC000029539855 361686057 /nfs/dbraw/zinc/68/60/57/361686057.db2.gz VSBOXNGZTSQFKO-UHFFFAOYSA-N 0 1 259.353 2.375 50 10 CECAMN [O-]c1ccc(-c2cnccn2)cc1C[N@H+]1CCCC[C@@H]1CO ZINC000011841091 361365747 /nfs/dbraw/zinc/36/57/47/361365747.db2.gz PEHQDJTXZUAZAZ-OAHLLOKOSA-N 0 1 299.374 2.196 50 10 CECAMN [O-]c1ccc(-c2cnccn2)cc1C[N@@H+]1CCCC[C@@H]1CO ZINC000011841091 361365755 /nfs/dbraw/zinc/36/57/55/361365755.db2.gz PEHQDJTXZUAZAZ-OAHLLOKOSA-N 0 1 299.374 2.196 50 10 CECAMN O=C1NN(c2cccc(F)c2)C(=O)/C1=C/c1ccccc1 ZINC000000386325 394448947 /nfs/dbraw/zinc/44/89/47/394448947.db2.gz PGXJUFAHNHTALJ-NTEUORMPSA-N 0 1 282.274 2.287 50 10 CECAMN O=Cc1[nH]nc2c1ccc1c2C(=O)c2ccccc2C1=O ZINC000006188385 285034391 /nfs/dbraw/zinc/03/43/91/285034391.db2.gz ZXYKROFELDKRCS-UHFFFAOYSA-N 0 1 276.251 2.151 50 10 CECAMN COc1ccc(N2CCC([N@@H+](C)CCC(=O)[O-])CC2)cc1 ZINC000069592473 362983239 /nfs/dbraw/zinc/98/32/39/362983239.db2.gz HJPWDBAPVHYRRR-UHFFFAOYSA-N 0 1 292.379 2.071 50 10 CECAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(F)c1 ZINC000000076050 361125451 /nfs/dbraw/zinc/12/54/51/361125451.db2.gz UXEHGODNSYFXAI-GXDHUFHOSA-N 0 1 282.274 2.287 50 10 CECAMN CCOC(=O)CSC(=S)NCc1ccc(F)cc1 ZINC000004371707 361315202 /nfs/dbraw/zinc/31/52/02/361315202.db2.gz FXAVQQKERHOYIM-UHFFFAOYSA-N 0 1 287.381 2.497 50 10 CECAMN Cc1[nH]n(-c2ccccc2)c(=S)c1C=Nc1nnc[nH]1 ZINC000016161059 361484496 /nfs/dbraw/zinc/48/44/96/361484496.db2.gz HTZRYTUOSJHOQP-XFFZJAGNSA-N 0 1 284.348 2.324 50 10 CECAMN Cc1nn(C)c(C)c1CNCc1ccc2c(c1)CCO2 ZINC000111363479 364730501 /nfs/dbraw/zinc/73/05/01/364730501.db2.gz DZMDSOMQRLVRNG-UHFFFAOYSA-N 0 1 271.364 2.262 50 10 CECAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(F)cc1 ZINC000013409638 394465609 /nfs/dbraw/zinc/46/56/09/394465609.db2.gz OANYBHUUBYIOSA-UVTDQMKNSA-N 0 1 282.274 2.287 50 10 CECAMN CN(C)c1ccc(CNC(=O)[C@H](N)c2ccccc2)cc1 ZINC000040825837 362002318 /nfs/dbraw/zinc/00/23/18/362002318.db2.gz LCZNFOPVUAPTRR-MRXNPFEDSA-N 0 1 283.375 2.069 50 10 CECAMN COc1ccc(N2CCN(Cc3cnc[nH]3)[C@H](C)C2)cc1 ZINC000072153100 363121408 /nfs/dbraw/zinc/12/14/08/363121408.db2.gz DSZONWYKOOKTDK-CYBMUJFWSA-N 0 1 286.379 2.129 50 10 CECAMN Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccccc1F ZINC000000509743 361181810 /nfs/dbraw/zinc/18/18/10/361181810.db2.gz KDLXUWDMZQKAOC-MDWZMJQESA-N 0 1 299.305 2.414 50 10 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