smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](c1ccc(Cl)cc1)N1CCN(CCn2ccnc2)CC1 ZINC000159852235 197369394 /nfs/dbraw/zinc/36/93/94/197369394.db2.gz SCCAIXYHTUYYKN-HNNXBMFYSA-N 0 1 318.852 2.915 20 70 DFIDMN Cc1cc(-c2nnc(CN(C[C@@H]3CCOC3)C3CC3)o2)c(C)o1 ZINC000161409879 542729749 /nfs/dbraw/zinc/72/97/49/542729749.db2.gz MSALEUHVBPEDIY-ZDUSSCGKSA-N 0 1 317.389 2.947 20 70 DFIDMN CO[C@@H](CNC(=O)c1ccc(CN)o1)c1cccc(Cl)c1 ZINC000161410238 542729784 /nfs/dbraw/zinc/72/97/84/542729784.db2.gz IXIIEXZVVCTVNU-AWEZNQCLSA-N 0 1 308.765 2.509 20 70 DFIDMN CC(=O)Nc1cccc(NC(=O)[C@@H](C)N2CCC[C@@H](C)C2)c1 ZINC000218674031 542879076 /nfs/dbraw/zinc/87/90/76/542879076.db2.gz YQNRYSSUKAFUNP-CHWSQXEVSA-N 0 1 303.406 2.704 20 70 DFIDMN C[C@@H]1CC[C@@H](C(N)=O)CN1Cc1ccc(F)c(C(F)(F)F)c1 ZINC000159589963 145220027 /nfs/dbraw/zinc/22/00/27/145220027.db2.gz KVJRGNFZKNEKHX-MWLCHTKSSA-N 0 1 318.314 2.930 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426009873 /nfs/dbraw/zinc/00/98/73/426009873.db2.gz OWMFNYQWSKSKGW-LBPRGKRZSA-N 0 1 313.401 2.868 20 70 DFIDMN COc1ccccc1[C@@H](C)CC(=O)N[C@H](C)Cc1cc(C)[nH]n1 ZINC000161156230 426011768 /nfs/dbraw/zinc/01/17/68/426011768.db2.gz WIGFFODKTKAHTB-QWHCGFSZSA-N 0 1 315.417 2.968 20 70 DFIDMN CCc1nc(CN[C@H](CC(=O)OC(C)C)c2ccccc2)n[nH]1 ZINC000161241631 426014821 /nfs/dbraw/zinc/01/48/21/426014821.db2.gz GEEZGXCADWIDSM-CQSZACIVSA-N 0 1 316.405 2.540 20 70 DFIDMN CC(=O)c1ccc(S(=O)(=O)Nc2cc(O)cc(F)c2)cc1 ZINC000161285334 426017023 /nfs/dbraw/zinc/01/70/23/426017023.db2.gz JUZYGRMNYSPOGW-UHFFFAOYSA-N 0 1 309.318 2.535 20 70 DFIDMN Cc1cc(C[C@@H](C)NC(=O)c2cc3ccccc3cc2O)n[nH]1 ZINC000161329126 426018147 /nfs/dbraw/zinc/01/81/47/426018147.db2.gz OCYWQHJUAPOIFP-LLVKDONJSA-N 0 1 309.369 2.938 20 70 DFIDMN CCn1cnnc1[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1 ZINC000161306807 426018788 /nfs/dbraw/zinc/01/87/88/426018788.db2.gz WLXDFIYBIVSYKP-ZDUSSCGKSA-N 0 1 306.360 2.956 20 70 DFIDMN 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O=C(CCC(=O)N1C[C@H]2CCC[C@@H](C1)N2)c1ccc(Cl)cc1 ZINC000159593445 425962796 /nfs/dbraw/zinc/96/27/96/425962796.db2.gz IDKAXPWSDDQXPW-GASCZTMLSA-N 0 1 320.820 2.656 20 70 DFIDMN Cc1cccc(OCCCCC(=O)N2C[C@H]3CCC[C@@H](C2)N3)c1 ZINC000159717044 425966396 /nfs/dbraw/zinc/96/63/96/425966396.db2.gz KFBYQWPWLXWXPT-CALCHBBNSA-N 0 1 316.445 2.897 20 70 DFIDMN CCCOc1cccc(CCNC(=O)c2ccc3[nH]nnc3c2)c1 ZINC000159712940 425966544 /nfs/dbraw/zinc/96/65/44/425966544.db2.gz CHCJABIAVWITFG-UHFFFAOYSA-N 0 1 324.384 2.719 20 70 DFIDMN NC(=O)CC1CCN(Cc2cnc(C3CCCC3)s2)CC1 ZINC000159746990 425966919 /nfs/dbraw/zinc/96/69/19/425966919.db2.gz YQNYLUKWKZPYDX-UHFFFAOYSA-N 0 1 307.463 2.888 20 70 DFIDMN O=C(c1cnc(-c2ccccc2)s1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159911887 425970431 /nfs/dbraw/zinc/97/04/31/425970431.db2.gz USGGKJBFOHXSSG-OKILXGFUSA-N 0 1 313.426 2.777 20 70 DFIDMN CC[C@@H](Oc1cccc(C)c1)C(=O)N[C@@H](C)Cc1cc(C)[nH]n1 ZINC000161308343 426018455 /nfs/dbraw/zinc/01/84/55/426018455.db2.gz 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ZINC000160588295 295393370 /nfs/dbraw/zinc/39/33/70/295393370.db2.gz NFWCRYQNXFIENE-UHFFFAOYSA-N 0 1 305.341 2.678 20 70 DFIDMN COc1ccc(NS(=O)(=O)c2ccccc2Cl)c(C)n1 ZINC000160684184 295394678 /nfs/dbraw/zinc/39/46/78/295394678.db2.gz UKOPNSBBNLUEFI-UHFFFAOYSA-N 0 1 312.778 2.853 20 70 DFIDMN CCc1cc(=O)[nH]c(CN(C)CCCc2ccc(OC)cc2)n1 ZINC000160976611 295397067 /nfs/dbraw/zinc/39/70/67/295397067.db2.gz QIWHNNSQEFEPJO-UHFFFAOYSA-N 0 1 315.417 2.818 20 70 DFIDMN CC(C)C[C@@H](CO)NC(=O)[C@H]1CCCCN1Cc1ccccc1 ZINC000161022990 295397749 /nfs/dbraw/zinc/39/77/49/295397749.db2.gz YOHSPWOBLQFLMS-ZWKOTPCHSA-N 0 1 318.461 2.564 20 70 DFIDMN Cc1cc(C[C@H](C)NC(=O)COc2cccc(C(C)C)c2)n[nH]1 ZINC000161109112 295398639 /nfs/dbraw/zinc/39/86/39/295398639.db2.gz PTIRUROXIJULCD-ZDUSSCGKSA-N 0 1 315.417 2.968 20 70 DFIDMN CCC(CC)c1cc(C(=O)N[C@@H](C)Cc2cc(C)[nH]n2)on1 ZINC000161176808 295399297 /nfs/dbraw/zinc/39/92/97/295399297.db2.gz VQJGUSCBZMCJDN-JTQLQIEISA-N 0 1 304.394 2.971 20 70 DFIDMN 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