smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCSc1nc2c(ccc(O)c2C[NH+]2CCOCC2)[nH]1 ZINC000584904460 345004488 /nfs/dbraw/zinc/00/44/88/345004488.db2.gz CUSQWYKEGPMFAC-UHFFFAOYSA-N 1 2 293.392 2.213 50 10 CECALO Cc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCCC1 ZINC000000140916 361133322 /nfs/dbraw/zinc/13/33/22/361133322.db2.gz BASUDFHBDFRKSA-UHFFFAOYSA-N 1 2 259.305 2.403 50 10 CECALO [NH3+]c1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1 ZINC000021300104 361585528 /nfs/dbraw/zinc/58/55/28/361585528.db2.gz WZIJMPVPOMTRNM-UHFFFAOYSA-N 1 2 269.348 2.301 50 10 CECALO COc1cc(N(C)Cc2[nH+]ccn2C)cc(OC)c1OC ZINC000096424546 394688562 /nfs/dbraw/zinc/68/85/62/394688562.db2.gz OEMMVCAPUNUFPT-UHFFFAOYSA-N 1 2 291.351 2.082 50 10 CECALO CCOC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](C)CC3 ZINC000000264079 276305601 /nfs/dbraw/zinc/30/56/01/276305601.db2.gz FCVYPYOZLCQMSK-UHFFFAOYSA-N 1 2 291.376 2.043 50 10 CECALO CCOC(=O)c1sc2nc3c(cc2c1N)C[N@H+](C)CC3 ZINC000000264079 276305603 /nfs/dbraw/zinc/30/56/03/276305603.db2.gz FCVYPYOZLCQMSK-UHFFFAOYSA-N 1 2 291.376 2.043 50 10 CECALO COc1ccc(N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000005688257 361333558 /nfs/dbraw/zinc/33/35/58/361333558.db2.gz ZXEJWEXBLLIGTE-UHFFFAOYSA-N 1 2 269.348 2.417 50 10 CECALO Cc1cc(=O)oc2c1ccc(O)c2C[NH2+]Cc1ccccn1 ZINC000006673044 170225071 /nfs/dbraw/zinc/22/50/71/170225071.db2.gz RAYTVDJUFSCBRL-UHFFFAOYSA-N 1 2 296.326 2.492 50 10 CECALO CC(=O)NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000071792502 176263550 /nfs/dbraw/zinc/26/35/50/176263550.db2.gz NEYMWZPAVSRXBK-UHFFFAOYSA-N 1 2 291.178 2.315 50 10 CECALO C[N@@H+]1CCc2ncnc(N3CCc4ccccc43)c2C1 ZINC000065475055 290257565 /nfs/dbraw/zinc/25/75/65/290257565.db2.gz JEGFQDAKVIXWEL-UHFFFAOYSA-N 1 2 266.348 2.159 50 10 CECALO C[N@H+]1CCc2ncnc(N3CCc4ccccc43)c2C1 ZINC000065475055 290257568 /nfs/dbraw/zinc/25/75/68/290257568.db2.gz JEGFQDAKVIXWEL-UHFFFAOYSA-N 1 2 266.348 2.159 50 10 CECALO CN(C)c1ccc(CN(C)c2[nH+]cnc3c2cnn3C)cc1 ZINC000014264792 517914324 /nfs/dbraw/zinc/91/43/24/517914324.db2.gz OTLRKVCSDHRHHS-UHFFFAOYSA-N 1 2 296.378 2.066 50 10 CECALO COc1ccc(N2CC[NH+](Cc3cc(C)no3)CC2)cc1 ZINC000052723196 524429762 /nfs/dbraw/zinc/42/97/62/524429762.db2.gz WUJXZVBGQRQBLE-UHFFFAOYSA-N 1 2 287.363 2.314 50 10 CECALO CCc1c(C)c2ccc(O)c(C[NH+](C)C)c2oc1=O ZINC000005041716 170059556 /nfs/dbraw/zinc/05/95/56/170059556.db2.gz YZOBANKTZOTPAC-UHFFFAOYSA-N 1 2 261.321 2.431 50 10 CECALO COc1ccc([NH+]2CCC(NC(=O)NC(C)C)CC2)cc1 ZINC000069587180 362982848 /nfs/dbraw/zinc/98/28/48/362982848.db2.gz JWWMOFPTDGOFIX-UHFFFAOYSA-N 1 2 291.395 2.372 50 10 CECALO CC(C)(C)c1cc(O)c(O)c(C[NH+]2CCOCC2)c1 ZINC000023623699 361601827 /nfs/dbraw/zinc/60/18/27/361601827.db2.gz MUHOBORMCCTQOM-UHFFFAOYSA-N 1 2 265.353 2.228 50 10 CECALO Cc1cc2oc(=O)c3c(c2c(O)c1C[NH+](C)C)CCC3 ZINC000004540342 292026422 /nfs/dbraw/zinc/02/64/22/292026422.db2.gz CXKSZAAVFCTKPQ-UHFFFAOYSA-N 1 2 273.332 2.357 50 10 CECALO COc1ccc2c(c1)CCC[N@H+]2CCCn1cncn1 ZINC000032932831 361767799 /nfs/dbraw/zinc/76/77/99/361767799.db2.gz RDGFITMNHLAVGV-UHFFFAOYSA-N 1 2 272.352 2.130 50 10 CECALO COc1ccc2c(c1)CCC[N@@H+]2CCCn1cncn1 ZINC000032932831 361767803 /nfs/dbraw/zinc/76/78/03/361767803.db2.gz RDGFITMNHLAVGV-UHFFFAOYSA-N 1 2 272.352 2.130 50 10 CECALO COc1ccc(C2N3CC4(C)C[NH+]2CC(C)(C3)C4)c(O)c1 ZINC000019325414 295115215 /nfs/dbraw/zinc/11/52/15/295115215.db2.gz QKKVFJQLOJDDMB-UHFFFAOYSA-N 1 2 288.391 2.447 50 10 CECALO CC(=O)c1c(C)oc2ccc(O)c(C[NH+]3CCOCC3)c21 ZINC000019338964 361528348 /nfs/dbraw/zinc/52/83/48/361528348.db2.gz AUBNUSKWVBCELL-UHFFFAOYSA-N 1 2 289.331 2.482 50 10 CECALO Cc1c2cccc(C)c2n(C)c1C(=O)NCCn1cc[nH+]c1 ZINC000426612560 377425085 /nfs/dbraw/zinc/42/50/85/377425085.db2.gz HARQQMJQMZVOAA-UHFFFAOYSA-N 1 2 296.374 2.422 50 10 CECALO COCCC[NH2+]Cc1c(O)ccc2c(C)c(C)c(=O)oc21 ZINC000008739196 170353529 /nfs/dbraw/zinc/35/35/29/170353529.db2.gz SURHZZOJFBNYFH-UHFFFAOYSA-N 1 2 291.347 2.242 50 10 CECALO COc1ccc([NH+]2CCC(NC(=O)[C@H]3C[C@@H]3C)CC2)cc1 ZINC000065488151 362826603 /nfs/dbraw/zinc/82/66/03/362826603.db2.gz JWKZPHMORIMDDJ-LRDDRELGSA-N 1 2 288.391 2.436 50 10 CECALO CN(C)c1ccc(/C=C/C[NH+]2CCN(C)CC2)cc1 ZINC000019632842 361545130 /nfs/dbraw/zinc/54/51/30/361545130.db2.gz QBWFDYRGVGRWMZ-SNAWJCMRSA-N 1 2 259.397 2.013 50 10 CECALO COc1ccc2c(c1)CCN2c1ncnc2c1C[N@H+](C)CC2 ZINC000065474717 286397254 /nfs/dbraw/zinc/39/72/54/286397254.db2.gz LPWKMXOKLQOAJZ-UHFFFAOYSA-N 1 2 296.374 2.167 50 10 CECALO COc1ccc2c(c1)CCN2c1ncnc2c1C[N@@H+](C)CC2 ZINC000065474717 286397255 /nfs/dbraw/zinc/39/72/55/286397255.db2.gz LPWKMXOKLQOAJZ-UHFFFAOYSA-N 1 2 296.374 2.167 50 10 CECALO COc1ccc([NH+]2CCC(NC(=O)[C@@H]3C[C@H]3C)CC2)cc1 ZINC000065488153 362827102 /nfs/dbraw/zinc/82/71/02/362827102.db2.gz JWKZPHMORIMDDJ-MLGOLLRUSA-N 1 2 288.391 2.436 50 10 CECALO Cc1[nH+]c2ccccc2n1C[C@@H](O)COc1ccc(N)cc1 ZINC000000818235 361193524 /nfs/dbraw/zinc/19/35/24/361193524.db2.gz FPLOPSGSKVYYLL-CQSZACIVSA-N 1 2 297.358 2.367 50 10 CECALO C[C@@](O)(C[NH2+]Cc1cc(Cl)cc(F)c1O)C1CC1 ZINC000776174383 647031480 /nfs/dbraw/zinc/03/14/80/647031480.db2.gz MZGOQWOCVIPDSR-CYBMUJFWSA-N 1 2 273.735 2.435 50 10 CECALO COc1cccc(C[N@H+](Cc2nccn2C)C2CC2)c1O ZINC000065500658 362829181 /nfs/dbraw/zinc/82/91/81/362829181.db2.gz ZGYOBFXXIDWVDJ-UHFFFAOYSA-N 1 2 287.363 2.299 50 10 CECALO COc1cccc(C[N@@H+](Cc2nccn2C)C2CC2)c1O ZINC000065500658 362829187 /nfs/dbraw/zinc/82/91/87/362829187.db2.gz ZGYOBFXXIDWVDJ-UHFFFAOYSA-N 1 2 287.363 2.299 50 10 CECALO CCN1C(=O)/C(=C/c2[nH]c(C)c(C)[nH+]2)SC1=S ZINC000585135890 345006332 /nfs/dbraw/zinc/00/63/32/345006332.db2.gz HNWMDYHXZVCZME-YVMONPNESA-N 1 2 267.379 2.248 50 10 CECALO C[C@](O)(C[NH2+]Cc1cc(Cl)cc(F)c1O)C1CC1 ZINC000776174384 647031595 /nfs/dbraw/zinc/03/15/95/647031595.db2.gz MZGOQWOCVIPDSR-ZDUSSCGKSA-N 1 2 273.735 2.435 50 10 CECALO COc1ccc(N2CC[N@H+](Cc3c[nH]cn3)[C@H](C)C2)cc1 ZINC000072153100 363121411 /nfs/dbraw/zinc/12/14/11/363121411.db2.gz DSZONWYKOOKTDK-CYBMUJFWSA-N 1 2 286.379 2.129 50 10 CECALO COc1ccc(N2CC[N@@H+](Cc3c[nH]cn3)[C@H](C)C2)cc1 ZINC000072153100 363121415 /nfs/dbraw/zinc/12/14/15/363121415.db2.gz DSZONWYKOOKTDK-CYBMUJFWSA-N 1 2 286.379 2.129 50 10 CECALO COc1ccc(N2CC[N@H+](Cc3cnc[nH]3)[C@H](C)C2)cc1 ZINC000072153100 363121419 /nfs/dbraw/zinc/12/14/19/363121419.db2.gz DSZONWYKOOKTDK-CYBMUJFWSA-N 1 2 286.379 2.129 50 10 CECALO COc1ccc(N2CC[N@@H+](Cc3cnc[nH]3)[C@H](C)C2)cc1 ZINC000072153100 363121422 /nfs/dbraw/zinc/12/14/22/363121422.db2.gz DSZONWYKOOKTDK-CYBMUJFWSA-N 1 2 286.379 2.129 50 10 CECALO Cc1[nH+]c2ccccc2n1C[C@H](O)COc1ccc(N)cc1 ZINC000000818234 361193773 /nfs/dbraw/zinc/19/37/73/361193773.db2.gz FPLOPSGSKVYYLL-AWEZNQCLSA-N 1 2 297.358 2.367 50 10 CECALO CN(Cc1ccccc1O)C(=O)Cc1cn2ccccc2[nH+]1 ZINC000089363616 363957902 /nfs/dbraw/zinc/95/79/02/363957902.db2.gz SPAQPYWSHBQJBG-UHFFFAOYSA-N 1 2 295.342 2.241 50 10 CECALO CCc1cc(=O)oc2cc(C)c(C[NH+](C)C)c(O)c12 ZINC000020267249 529508959 /nfs/dbraw/zinc/50/89/59/529508959.db2.gz WTKZVNMJOYGMIM-UHFFFAOYSA-N 1 2 261.321 2.431 50 10 CECALO COc1cc([N+](=O)[O-])cc(C[NH+]2CCCCC2)c1O ZINC000004986864 170049527 /nfs/dbraw/zinc/04/95/27/170049527.db2.gz DAMYJOMWLBMUCP-UHFFFAOYSA-N 1 2 266.297 2.295 50 10 CECALO COc1ccc([NH+]2CCC(NC(=O)NC3CC3)CC2)cc1 ZINC000069595879 362984550 /nfs/dbraw/zinc/98/45/50/362984550.db2.gz KTAZISDREOQXDO-UHFFFAOYSA-N 1 2 289.379 2.126 50 10 CECALO C[N@@H+]1CCc2ncnc(N3CCc4ccc(F)cc43)c2C1 ZINC000065474349 283181581 /nfs/dbraw/zinc/18/15/81/283181581.db2.gz YLWGGSVQMWFIBI-UHFFFAOYSA-N 1 2 284.338 2.298 50 10 CECALO C[N@H+]1CCc2ncnc(N3CCc4ccc(F)cc43)c2C1 ZINC000065474349 283181587 /nfs/dbraw/zinc/18/15/87/283181587.db2.gz YLWGGSVQMWFIBI-UHFFFAOYSA-N 1 2 284.338 2.298 50 10 CECALO CCC12CN3CC(C)(C[N@H+](C1)C3c1ccccc1O)C2=O ZINC000019323619 361527967 /nfs/dbraw/zinc/52/79/67/361527967.db2.gz SLIJNDQESCCFNY-UHFFFAOYSA-N 1 2 286.375 2.007 50 10 CECALO CCC12CN3CC(C)(C[N@@H+](C1)C3c1ccccc1O)C2=O ZINC000019323619 361527975 /nfs/dbraw/zinc/52/79/75/361527975.db2.gz SLIJNDQESCCFNY-UHFFFAOYSA-N 1 2 286.375 2.007 50 10 CECALO COc1cccc(C2N3CC4(C)C[NH+]2CC(C)(C3)C4)c1O ZINC000019312733 295292020 /nfs/dbraw/zinc/29/20/20/295292020.db2.gz ORJXKPNNHBKLHM-UHFFFAOYSA-N 1 2 288.391 2.447 50 10 CECALO c1cc(C[NH2+]Cc2ccc(N3CCCC3)cc2)[nH]n1 ZINC000041015334 362012127 /nfs/dbraw/zinc/01/21/27/362012127.db2.gz DEQRVVLRMOEURS-UHFFFAOYSA-N 1 2 256.353 2.300 50 10 CECALO CN(Cc1ccccc1O)C(=O)CCCn1cc[nH+]c1 ZINC000071911649 176298265 /nfs/dbraw/zinc/29/82/65/176298265.db2.gz XJIOEWLSLXIEFP-UHFFFAOYSA-N 1 2 273.336 2.028 50 10 CECALO c1csc(SCCC[NH2+]Cc2ccn[nH]2)n1 ZINC000084044554 539487905 /nfs/dbraw/zinc/48/79/05/539487905.db2.gz QQYUHDWHACWJEL-UHFFFAOYSA-N 1 2 254.384 2.138 50 10 CECALO O=c1oc2c(ccc(O)c2C[NH2+]C2CC2)c2c1CCC2 ZINC000013654967 170574081 /nfs/dbraw/zinc/57/40/81/170574081.db2.gz VOAPQHHMXGVLCA-UHFFFAOYSA-N 1 2 271.316 2.239 50 10 CECALO C[C@H]1C[N@H+](Cc2cc([N+](=O)[O-])ccc2O)CCS1 ZINC000069848817 363009231 /nfs/dbraw/zinc/00/92/31/363009231.db2.gz ZAUBIWMSFDZBNL-VIFPVBQESA-N 1 2 268.338 2.238 50 10 CECALO C[C@H]1C[N@@H+](Cc2cc([N+](=O)[O-])ccc2O)CCS1 ZINC000069848817 363009235 /nfs/dbraw/zinc/00/92/35/363009235.db2.gz ZAUBIWMSFDZBNL-VIFPVBQESA-N 1 2 268.338 2.238 50 10 CECALO Oc1c(C[NH+]2CCOCC2)cc(Cl)c2cccnc12 ZINC000019790451 361554608 /nfs/dbraw/zinc/55/46/08/361554608.db2.gz UILBRGJXTHWQSN-UHFFFAOYSA-N 1 2 278.739 2.426 50 10 CECALO CC[N@@H+]1CCc2nc3sc(C(=O)OC)c(N)c3cc2C1 ZINC000020289961 276237973 /nfs/dbraw/zinc/23/79/73/276237973.db2.gz WMVVCBTYIDSAQY-UHFFFAOYSA-N 1 2 291.376 2.043 50 10 CECALO CC[N@H+]1CCc2nc3sc(C(=O)OC)c(N)c3cc2C1 ZINC000020289961 276237974 /nfs/dbraw/zinc/23/79/74/276237974.db2.gz WMVVCBTYIDSAQY-UHFFFAOYSA-N 1 2 291.376 2.043 50 10 CECALO Cc1nc(-n2ccnc2)cc(Nc2ccc(N)cc2)[nH+]1 ZINC000206579270 539268688 /nfs/dbraw/zinc/26/86/88/539268688.db2.gz NRVPSKRRQKMIST-UHFFFAOYSA-N 1 2 266.308 2.297 50 10 CECALO C[NH+]1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 ZINC000019680931 361547199 /nfs/dbraw/zinc/54/71/99/361547199.db2.gz QQZFNDSJQYECGZ-UHFFFAOYSA-N 1 2 291.782 2.341 50 10 CECALO CN1CC[NH+](Cc2cc(Cl)c3cccnc3c2O)CC1 ZINC000019680931 361547207 /nfs/dbraw/zinc/54/72/07/361547207.db2.gz QQZFNDSJQYECGZ-UHFFFAOYSA-N 1 2 291.782 2.341 50 10 CECALO CC12CN3CC(C)(C[NH+](C1)C3c1ccccc1O)C2 ZINC000019324171 361527617 /nfs/dbraw/zinc/52/76/17/361527617.db2.gz BVSOSWSBDCEXFT-UHFFFAOYSA-N 1 2 258.365 2.438 50 10 CECALO CCC[NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000009048354 170361963 /nfs/dbraw/zinc/36/19/63/170361963.db2.gz IGGIEUJBDILASA-UHFFFAOYSA-N 1 2 273.332 2.487 50 10 CECALO C[C@@H]1C[N@H+](Cc2cc([N+](=O)[O-])ccc2O)CCS1 ZINC000069848814 288211492 /nfs/dbraw/zinc/21/14/92/288211492.db2.gz ZAUBIWMSFDZBNL-SECBINFHSA-N 1 2 268.338 2.238 50 10 CECALO C[C@@H]1C[N@@H+](Cc2cc([N+](=O)[O-])ccc2O)CCS1 ZINC000069848814 288211494 /nfs/dbraw/zinc/21/14/94/288211494.db2.gz ZAUBIWMSFDZBNL-SECBINFHSA-N 1 2 268.338 2.238 50 10 CECALO C[NH+](C)Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3 ZINC000000116738 282144163 /nfs/dbraw/zinc/14/41/63/282144163.db2.gz JCDVHVDEIKFSOG-UHFFFAOYSA-N 1 2 273.332 2.439 50 10 CECALO O=c1ccc2ccc(O)c(C[NH+]3CCCCC3)c2o1 ZINC000009431911 414747237 /nfs/dbraw/zinc/74/72/37/414747237.db2.gz HCOQDCSXZLTSRQ-UHFFFAOYSA-N 1 2 259.305 2.485 50 10 CECALO Cc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCSCC1 ZINC000079485430 278625527 /nfs/dbraw/zinc/62/55/27/278625527.db2.gz VPCUJNIUMJZAKC-UHFFFAOYSA-N 1 2 291.372 2.356 50 10 CECALO CC[NH+](CC)Cc1cc(C(C)=O)cc(OC)c1O ZINC000096026541 344238225 /nfs/dbraw/zinc/23/82/25/344238225.db2.gz LVGVMJIYGRQGHK-UHFFFAOYSA-N 1 2 251.326 2.445 50 10 CECALO C[NH+](C)Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000001264380 282144179 /nfs/dbraw/zinc/14/41/79/282144179.db2.gz IMYUKKJOLAHMQD-UHFFFAOYSA-N 1 2 259.305 2.049 50 10 CECALO COc1ccc([NH+]2CCC(NC(=O)[C@@H]3C[C@@H]3C)CC2)cc1 ZINC000065488155 362826983 /nfs/dbraw/zinc/82/69/83/362826983.db2.gz JWKZPHMORIMDDJ-BLLLJJGKSA-N 1 2 288.391 2.436 50 10 CECALO CC12CN3CC(C)(C[NH+](C1)C3c1ccc(O)cc1O)C2 ZINC000019322372 361526286 /nfs/dbraw/zinc/52/62/86/361526286.db2.gz TXTZCDXNELKGRQ-UHFFFAOYSA-N 1 2 274.364 2.144 50 10 CECALO Cc1[nH]ncc1C[NH2+]Cc1ccc2c(c1)CCCN2C ZINC000050266782 362412423 /nfs/dbraw/zinc/41/24/23/362412423.db2.gz LRAWHFJQPLUKKE-UHFFFAOYSA-N 1 2 270.380 2.390 50 10 CECALO COc1ccc(N2CC[N@H+](Cc3c[nH]cn3)[C@@H](C)C2)cc1 ZINC000072153101 363121544 /nfs/dbraw/zinc/12/15/44/363121544.db2.gz DSZONWYKOOKTDK-ZDUSSCGKSA-N 1 2 286.379 2.129 50 10 CECALO COc1ccc(N2CC[N@@H+](Cc3c[nH]cn3)[C@@H](C)C2)cc1 ZINC000072153101 363121548 /nfs/dbraw/zinc/12/15/48/363121548.db2.gz DSZONWYKOOKTDK-ZDUSSCGKSA-N 1 2 286.379 2.129 50 10 CECALO COc1ccc(N2CC[N@H+](Cc3cnc[nH]3)[C@@H](C)C2)cc1 ZINC000072153101 363121549 /nfs/dbraw/zinc/12/15/49/363121549.db2.gz DSZONWYKOOKTDK-ZDUSSCGKSA-N 1 2 286.379 2.129 50 10 CECALO COc1ccc(N2CC[N@@H+](Cc3cnc[nH]3)[C@@H](C)C2)cc1 ZINC000072153101 363121553 /nfs/dbraw/zinc/12/15/53/363121553.db2.gz DSZONWYKOOKTDK-ZDUSSCGKSA-N 1 2 286.379 2.129 50 10 CECALO COc1ccc([NH+]2CCC(NC(=O)[C@H]3C[C@H]3C)CC2)cc1 ZINC000065488148 362827196 /nfs/dbraw/zinc/82/71/96/362827196.db2.gz JWKZPHMORIMDDJ-WBMJQRKESA-N 1 2 288.391 2.436 50 10 CECALO CCN1C(=O)/C(=C\c2[nH]c(C)c(C)[nH+]2)SC1=S ZINC000606445327 347473989 /nfs/dbraw/zinc/47/39/89/347473989.db2.gz HNWMDYHXZVCZME-VMPITWQZSA-N 1 2 267.379 2.248 50 10 CECALO