smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCc1cc([C@H]2CC(=O)c3ccc([O-])cc3O2)ccc1O ZINC000004716495 181141606 /nfs/dbraw/zinc/14/16/06/181141606.db2.gz NLTOTZSPOYWSSP-LJQANCHMSA-N -1 1 324.376 4.313 10 0 biogenic,in-vitro DIAEMM C[C@@H](NC(=O)c1ccc([O-])cc1F)c1ccc2ccccc2c1 ZINC000154616908 341592402 /nfs/dbraw/zinc/59/24/02/341592402.db2.gz FSFWZWSQDTZNAG-GFCCVEGCSA-N -1 1 309.340 4.176 10 0 DIAEMM CC(C)=CCc1c([O-])c(CC=C(C)C)c2occc(=O)c2c1O ZINC000013482330 563909744 /nfs/dbraw/zinc/90/97/44/563909744.db2.gz DNZGQFQVMYCNOP-UHFFFAOYSA-N -1 1 314.381 4.222 10 0 biogenic DIAEMM CC[C@H](C)Sc1nc(Cc2ccc3ccccc3c2)cc(=O)[n-]1 ZINC000013761935 181891617 /nfs/dbraw/zinc/89/16/17/181891617.db2.gz VQGBUCJNARIXCH-ZDUSSCGKSA-N -1 1 324.449 4.405 10 0 DIAEMM C[C@@H](Oc1ccc(-c2ccccc2)cc1)c1n[n-]c(=S)n1C ZINC000064872177 184305397 /nfs/dbraw/zinc/30/53/97/184305397.db2.gz HOTAJLLETPEOKA-GFCCVEGCSA-N -1 1 311.410 4.285 10 0 DIAEMM C[C@H](Oc1ccc(-c2ccccc2)cc1)c1n[n-]c(=S)n1C ZINC000064872175 184305106 /nfs/dbraw/zinc/30/51/06/184305106.db2.gz HOTAJLLETPEOKA-LBPRGKRZSA-N -1 1 311.410 4.285 10 0 DIAEMM Cc1ccc(NC(=O)c2cc(Br)ccc2[O-])c(C)c1 ZINC000011639320 563650176 /nfs/dbraw/zinc/65/01/76/563650176.db2.gz XNKLDWNHAXUGEZ-UHFFFAOYSA-N -1 1 320.186 4.024 10 0 DIAEMM CCOc1ccc2c(c1)nccc2Nc1cccc(C(=O)[O-])c1 ZINC000072237173 191080956 /nfs/dbraw/zinc/08/09/56/191080956.db2.gz XSBJPZRBBHVMQZ-UHFFFAOYSA-N -1 1 308.337 4.075 10 0 DIAEMM O=C(c1ccc(Cl)cc1[O-])N1CC=C(c2cccs2)CC1 ZINC000117723846 337393555 /nfs/dbraw/zinc/39/35/55/337393555.db2.gz SJVKEAYXKCUCPD-UHFFFAOYSA-N -1 1 319.813 4.037 10 0 DIAEMM [O-]c1cc(Br)ccc1-c1nc2ccccc2s1 ZINC000044491384 568412997 /nfs/dbraw/zinc/41/29/97/568412997.db2.gz NCUJNZPUOAJMOR-UHFFFAOYSA-N -1 1 306.184 4.431 10 0 DIAEMM O=C(c1cc(Cl)ccc1[O-])N1CC=C(c2cccs2)CC1 ZINC000117722476 1045315015 /nfs/dbraw/zinc/31/50/15/1045315015.db2.gz MFMLIYQSHJHAPA-UHFFFAOYSA-N -1 1 319.813 4.037 10 0 DIAEMM Cc1cc(Nc2ccc(N(C)C)cc2)c2cccc(C(=O)[O-])c2n1 ZINC000019794250 182150269 /nfs/dbraw/zinc/15/02/69/182150269.db2.gz LJZYRFSQJKQAQT-UHFFFAOYSA-N -1 1 321.380 4.051 10 0 DIAEMM O=Cc1cccc(-c2ccccc2OCc2ccccc2)c1[O-] ZINC000065342179 184325656 /nfs/dbraw/zinc/32/56/56/184325656.db2.gz OCBSDBPHMQRQQU-UHFFFAOYSA-N -1 1 304.345 4.451 10 0 DIAEMM O=C(c1ccccc1)c1c[n-]c2cc(C(F)(F)F)ccc2c1=O ZINC000085346369 526798065 /nfs/dbraw/zinc/79/80/65/526798065.db2.gz DRMAWIJEUPRRBE-UHFFFAOYSA-N -1 1 317.266 4.190 10 0 DIAEMM COc1cc(/C=C/c2cc3occc3c([O-])c2)cc2c1OCO2 ZINC000090516140 185299856 /nfs/dbraw/zinc/29/98/56/185299856.db2.gz CMSXMODBOIWVBO-NSCUHMNNSA-N -1 1 310.305 4.046 10 0 DIAEMM [O-]c1c(Br)cc(-c2ccccc2)c2cccnc12 ZINC000090698070 185309755 /nfs/dbraw/zinc/30/97/55/185309755.db2.gz RBWNRPPLBHOAJA-UHFFFAOYSA-N -1 1 300.155 4.370 10 0 DIAEMM O=c1c2cc(C(F)(F)F)ccc2[nH]c([O-])c1-c1ccccc1 ZINC000040565911 183103711 /nfs/dbraw/zinc/10/37/11/183103711.db2.gz BYUZXMRGVGBBPG-UHFFFAOYSA-N -1 1 305.255 4.332 10 0 DIAEMM O=C(c1ccc(-c2ccc([O-])c(Cl)c2)cc1)N1CCCCC1 ZINC000065343685 184325189 /nfs/dbraw/zinc/32/51/89/184325189.db2.gz WIHLIJRKOADAJB-UHFFFAOYSA-N -1 1 315.800 4.339 10 0 DIAEMM Cc1cc(=O)[nH]c([C@@H](C)[NH2+][C@@H](C)c2ccc(C(C)(C)C)cc2)n1 ZINC000192724939 336260038 /nfs/dbraw/zinc/26/00/38/336260038.db2.gz YXGMRNSQDORXQQ-UONOGXRCSA-N -1 1 313.445 4.200 10 0 DIAEMM O=C(c1ccccc1)c1cnc2c(Cl)cc(Cl)cc2c1[O-] ZINC000085346363 526798930 /nfs/dbraw/zinc/79/89/30/526798930.db2.gz SXNJDZXBSGDPCV-UHFFFAOYSA-N -1 1 318.159 4.478 10 0 DIAEMM CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc([O-])cc3O2)ccc1O ZINC000004716494 181141906 /nfs/dbraw/zinc/14/19/06/181141906.db2.gz NLTOTZSPOYWSSP-IBGZPJMESA-N -1 1 324.376 4.313 10 0 biogenic,in-vitro DIAEMM O=C1[N-]C(=S)SC1=Cc1cc2ccccc2nc1Cl ZINC000041108552 183166046 /nfs/dbraw/zinc/16/60/46/183166046.db2.gz YFULVWBGGSCGCN-POHAHGRESA-N -1 1 306.799 4.217 10 0 DIAEMM CCCCCC(=O)c1c([O-])c(Cl)c(OC)c(Cl)c1O ZINC000002565864 560187910 /nfs/dbraw/zinc/18/79/10/560187910.db2.gz VUDQSRFCCHQIIU-UHFFFAOYSA-N -1 1 307.173 4.176 10 0 in-vitro DIAEMM O=c1c(-c2ccccc2)c([O-])c2cccc3c4c(n1c32)CCCC4 ZINC000000078768 563213808 /nfs/dbraw/zinc/21/38/08/563213808.db2.gz DYPFPPGNJPPASW-UHFFFAOYSA-N -1 1 315.372 4.142 10 0 DIAEMM CC1(C)C=Cc2cc([C@@H]3CC(=O)c4ccc([O-])cc4O3)ccc2O1 ZINC000004098004 181072642 /nfs/dbraw/zinc/07/26/42/181072642.db2.gz MITHUEHYZARDCT-SFHVURJKSA-N -1 1 322.360 4.283 10 0 biogenic,in-vitro DIAEMM [O-]c1ccc(CNc2cccc(Br)c2)cc1Cl ZINC000043476864 183366024 /nfs/dbraw/zinc/36/60/24/183366024.db2.gz AZXCNROHWMBMSD-UHFFFAOYSA-N -1 1 312.594 4.420 10 0 DIAEMM COc1ccc2cc([O-])c(C(=O)Nc3ccccc3C)cc2c1 ZINC000005782924 181283668 /nfs/dbraw/zinc/28/36/68/181283668.db2.gz ISYIACJPZHHKAB-UHFFFAOYSA-N -1 1 307.349 4.115 10 0 DIAEMM CCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000016049033 182031283 /nfs/dbraw/zinc/03/12/83/182031283.db2.gz IXDMTZCAYXLKIY-LCYFTJDESA-N -1 1 323.439 4.203 10 0 DIAEMM [O-]c1ccc(CNc2ccc(Br)cc2)cc1Cl ZINC000043476855 183365717 /nfs/dbraw/zinc/36/57/17/183365717.db2.gz CPYUMZHIYWOFID-UHFFFAOYSA-N -1 1 312.594 4.420 10 0 DIAEMM CC(N=Nc1ccc(C(=O)[O-])cc1)c1cccc2ccccc21 ZINC000003909065 563909685 /nfs/dbraw/zinc/90/96/85/563909685.db2.gz VRXIVBWMLVZWHM-MOSHPQCFSA-N -1 1 304.349 4.374 10 0 DIAEMM CCOC(=O)c1c2cc([O-])c(F)cc2oc1-c1ccc(F)cc1 ZINC000584653342 337381252 /nfs/dbraw/zinc/38/12/52/337381252.db2.gz CUABXKRCQSLTGL-UHFFFAOYSA-N -1 1 318.275 4.260 10 0 DIAEMM CCOc1ccc2c(c1)nccc2Nc1ccc(C(=O)[O-])cc1 ZINC000072237170 191080055 /nfs/dbraw/zinc/08/00/55/191080055.db2.gz XLTWHGNLPWSGPF-UHFFFAOYSA-N -1 1 308.337 4.075 10 0 DIAEMM CC(C)=CCc1cc2c(cc1[O-])O[C@@H](c1ccc(O)cc1)CC2=O ZINC000015115059 563951319 /nfs/dbraw/zinc/95/13/19/563951319.db2.gz OAUREGNZECGNQS-LJQANCHMSA-N -1 1 324.376 4.313 10 0 biogenic,in-vitro DIAEMM