smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(C)(C)CNC(=O)c1ccc2ccccc2c1[O-] ZINC000159488556 249047280 /nfs/dbraw/zinc/04/72/80/249047280.db2.gz ZGOYXGODHDQFKK-UHFFFAOYSA-N -1 1 287.359 3.090 20 70 CGIDMM CC(C)(C)C1=CCN(C(=O)c2cc(F)ccc2[O-])CC1 ZINC000160989725 527621894 /nfs/dbraw/zinc/62/18/94/527621894.db2.gz HCOHLZVLDSBUBQ-UHFFFAOYSA-N -1 1 277.339 3.350 20 70 CGIDMM CCOC(C)(C)CNC(=O)c1cc2ccccc2cc1[O-] ZINC000159488023 249047270 /nfs/dbraw/zinc/04/72/70/249047270.db2.gz MOCWIIWXARECKO-UHFFFAOYSA-N -1 1 287.359 3.090 20 70 CGIDMM CCCn1cc([N-]c2nc(C(C)(C)C)ns2)cn1 ZINC000159689619 372170085 /nfs/dbraw/zinc/17/00/85/372170085.db2.gz ZDVOMXUOHYGMEM-UHFFFAOYSA-N -1 1 265.386 3.186 20 70 CGIDMM CCc1cc(=O)[nH]c(C[N@H+](C)[C@H](C)c2ccc(C)cc2)n1 ZINC000160871272 372283911 /nfs/dbraw/zinc/28/39/11/372283911.db2.gz DXQJCKNUQMOVAX-CYBMUJFWSA-N -1 1 285.391 3.246 20 70 CGIDMM Cc1ccc(O)c(C[N@@H+](C)Cc2cccc(Cl)c2)n1 ZINC000161128319 372304067 /nfs/dbraw/zinc/30/40/67/372304067.db2.gz YAZFJUKIFPYLKU-UHFFFAOYSA-N -1 1 276.767 3.381 20 70 CGIDMM CC(C)(C)c1nsc([N-]c2cnn(CC(F)F)c2)n1 ZINC000159531652 519144635 /nfs/dbraw/zinc/14/46/35/519144635.db2.gz ACJSMUWPVSFFCR-UHFFFAOYSA-N -1 1 287.339 3.041 20 70 CGIDMM C[C@H](NC(=O)c1ccc2ccccc2c1[O-])C1CCC1 ZINC000160224145 542154491 /nfs/dbraw/zinc/15/44/91/542154491.db2.gz YYPSMEUJVIHQEU-NSHDSACASA-N -1 1 269.344 3.464 20 70 CGIDMM CCC(=O)c1cccc(NC(=O)c2cc(F)ccc2[O-])c1 ZINC000160768610 528478176 /nfs/dbraw/zinc/47/81/76/528478176.db2.gz UWILDFRBCKMXIW-UHFFFAOYSA-N -1 1 287.290 3.376 20 70 CGIDMM C[C@H](NC(=O)c1cc2ccccc2cc1[O-])C1CCC1 ZINC000160223874 542154198 /nfs/dbraw/zinc/15/41/98/542154198.db2.gz MSMUTZCJIRJOHE-NSHDSACASA-N -1 1 269.344 3.464 20 70 CGIDMM CS[C@H](C)CNC(=O)c1cc2ccccc2cc1[O-] ZINC000159437811 270052681 /nfs/dbraw/zinc/05/26/81/270052681.db2.gz KMEDEOSPRNSVCN-SNVBAGLBSA-N -1 1 275.373 3.027 20 70 CGIDMM CN(Cc1cccn1C)C(=O)c1cc2ccccc2cc1[O-] ZINC000160741816 530005820 /nfs/dbraw/zinc/00/58/20/530005820.db2.gz QBNOSLULFMCHPM-UHFFFAOYSA-N -1 1 294.354 3.156 20 70 CGIDMM C[C@@H](NC(=O)c1ccc2ccccc2c1[O-])C1CCC1 ZINC000160224287 542154086 /nfs/dbraw/zinc/15/40/86/542154086.db2.gz YYPSMEUJVIHQEU-LLVKDONJSA-N -1 1 269.344 3.464 20 70 CGIDMM CS[C@@H](C)CNC(=O)c1cc2ccccc2cc1[O-] ZINC000159437656 270052624 /nfs/dbraw/zinc/05/26/24/270052624.db2.gz KMEDEOSPRNSVCN-JTQLQIEISA-N -1 1 275.373 3.027 20 70 CGIDMM CC(C)Cn1cc([N-]c2nc(C(C)(C)C)ns2)cn1 ZINC000159741415 372175852 /nfs/dbraw/zinc/17/58/52/372175852.db2.gz ZVCYBVKMFMZJIO-UHFFFAOYSA-N -1 1 279.413 3.432 20 70 CGIDMM CS[C@@H](C)CNC(=O)c1ccc2ccccc2c1[O-] ZINC000159437091 262356410 /nfs/dbraw/zinc/35/64/10/262356410.db2.gz VTHKWWBMPRNRTO-JTQLQIEISA-N -1 1 275.373 3.027 20 70 CGIDMM CC1=CCN(C(=O)c2cc3ccccc3cc2[O-])CC1 ZINC000160228014 528113213 /nfs/dbraw/zinc/11/32/13/528113213.db2.gz QXIFWHRNDXGSLK-UHFFFAOYSA-N -1 1 267.328 3.338 20 70 CGIDMM CC(C)C[C@H]1CCCN(C(=O)c2cc(F)ccc2[O-])C1 ZINC000161166348 528587273 /nfs/dbraw/zinc/58/72/73/528587273.db2.gz FOMVFDIUDKKHRN-GFCCVEGCSA-N -1 1 279.355 3.430 20 70 CGIDMM CCC[N@H+](Cc1ccccc1)Cc1nc(CC)cc(=O)[nH]1 ZINC000160520368 372254054 /nfs/dbraw/zinc/25/40/54/372254054.db2.gz GHPIIXCWPFKHGN-UHFFFAOYSA-N -1 1 285.391 3.157 20 70 CGIDMM CS[C@H](C)CNC(=O)c1ccc2ccccc2c1[O-] ZINC000159437217 270052645 /nfs/dbraw/zinc/05/26/45/270052645.db2.gz VTHKWWBMPRNRTO-SNVBAGLBSA-N -1 1 275.373 3.027 20 70 CGIDMM Cc1ccc2nc(-c3c[nH]c4ccccc34)[n-]c(=O)c2c1 ZINC000217348736 346291138 /nfs/dbraw/zinc/29/11/38/346291138.db2.gz RABGTJREUCKSCQ-UHFFFAOYSA-N -1 1 275.311 3.380 20 70 CGIDMM Cc1nsc([N-]C(=O)c2cc(F)c(Cl)cc2F)n1 ZINC000159555524 372156137 /nfs/dbraw/zinc/15/61/37/372156137.db2.gz WZIXBNWQVUBWQG-UHFFFAOYSA-N -1 1 289.694 3.030 20 70 CGIDMM Cc1ccc(O)c(C[N@@H+](C)Cc2ccccc2C)n1 ZINC000160518726 372254213 /nfs/dbraw/zinc/25/42/13/372254213.db2.gz KTXWUOKKQCGBMI-UHFFFAOYSA-N -1 1 256.349 3.036 20 70 CGIDMM C[C@@H](NC(=O)c1cc2ccccc2cc1[O-])C1CCC1 ZINC000160223985 542154052 /nfs/dbraw/zinc/15/40/52/542154052.db2.gz MSMUTZCJIRJOHE-LLVKDONJSA-N -1 1 269.344 3.464 20 70 CGIDMM COc1ccc(N(C)C(=O)c2ccccc2[O-])cc1Cl ZINC000160254694 372230096 /nfs/dbraw/zinc/23/00/96/372230096.db2.gz MINHSJGYQPRLJQ-UHFFFAOYSA-N -1 1 291.734 3.331 20 70 CGIDMM CN(Cc1cccn1C)C(=O)c1ccc2ccccc2c1[O-] ZINC000160366262 530005797 /nfs/dbraw/zinc/00/57/97/530005797.db2.gz XYFHDJZVDBNIDD-UHFFFAOYSA-N -1 1 294.354 3.156 20 70 CGIDMM Cc1cc(Cl)cc(C(=O)Nc2ccncc2[O-])c1 ZINC000159734241 372173862 /nfs/dbraw/zinc/17/38/62/372173862.db2.gz UIBOBPGACCURBK-UHFFFAOYSA-N -1 1 262.696 3.001 20 70 CGIDMM CC1=CCN(C(=O)c2ccc3ccccc3c2[O-])CC1 ZINC000160228909 528113330 /nfs/dbraw/zinc/11/33/30/528113330.db2.gz KFPAWBFVPVPPAJ-UHFFFAOYSA-N -1 1 267.328 3.338 20 70 CGIDMM CCc1cc(=O)[nH]c(C[N@H+](C)[C@@H](C)c2ccc(C)cc2)n1 ZINC000160871122 372282758 /nfs/dbraw/zinc/28/27/58/372282758.db2.gz DXQJCKNUQMOVAX-ZDUSSCGKSA-N -1 1 285.391 3.246 20 70 CGIDMM Cc1ccc(-c2n[nH]c(NC(=O)C3CCCCCC3)n2)o1 ZINC000160211616 372226710 /nfs/dbraw/zinc/22/67/10/372226710.db2.gz FUGBLPLXQVMFTJ-UHFFFAOYSA-N -1 1 288.351 3.282 20 70 CGIDMM CC(C)C[C@@H]1CCCN(C(=O)c2cc(F)ccc2[O-])C1 ZINC000161166219 528374850 /nfs/dbraw/zinc/37/48/50/528374850.db2.gz FOMVFDIUDKKHRN-LBPRGKRZSA-N -1 1 279.355 3.430 20 70 CGIDMM CC(C)c1csc(CNC(=O)c2cc(F)ccc2[O-])n1 ZINC000160580715 528234114 /nfs/dbraw/zinc/23/41/14/528234114.db2.gz VKIWOEDDVKGHDS-UHFFFAOYSA-N -1 1 294.351 3.041 20 70 CGIDMM