smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N+](C)(C)[C@@H](C)CC(c1ccccc1)c1ccccc1 ZINC000001481836 567837719 /nfs/dbraw/zinc/83/77/19/567837719.db2.gz JEJBJBKVPOWOQK-KRWDZBQOSA-N 1 0 282.451 4.693 10 5 world CJBERO C[N+]1(CCC(c2ccccc2)c2ccccc2)CCCCC1 ZINC000001726489 717089021 /nfs/dbraw/zinc/08/90/21/717089021.db2.gz OSKUMSQGAHYCQV-UHFFFAOYSA-N 1 0 294.462 4.839 10 5 CJBERO CC[N+](C)(C)[C@H](C)CC(c1ccccc1)c1ccccc1 ZINC000001843042 567843372 /nfs/dbraw/zinc/84/33/72/567843372.db2.gz JEJBJBKVPOWOQK-QGZVFWFLSA-N 1 0 282.451 4.693 10 5 world CJBERO C[N+]1(C2(c3ccsc3)CCCCC2)CCCCC1 ZINC000003619865 717096361 /nfs/dbraw/zinc/09/63/61/717096361.db2.gz RCEARSUGYGWRFT-UHFFFAOYSA-N 1 0 264.458 4.538 10 5 CJBERO C[N+]1(C2(c3cccs3)CCCCC2)CCCCC1 ZINC000003634761 717097022 /nfs/dbraw/zinc/09/70/22/717097022.db2.gz YKVLJZKEXGXAMH-UHFFFAOYSA-N 1 0 264.458 4.538 10 5 CJBERO C/C=C/[N+]1(C)c2ccccc2CCc2ccccc21 ZINC000005132911 717098614 /nfs/dbraw/zinc/09/86/14/717098614.db2.gz JJDIFQBBTIDIPU-LZWSPWQCSA-N 1 0 250.365 4.588 10 5 CJBERO CC(C)c1cc2cc3cc(C(C)C)c(N)cc3[nH+]c2cc1N ZINC000005138431 170069983 /nfs/dbraw/zinc/06/99/83/170069983.db2.gz AGCQQNCVKBSGAO-UHFFFAOYSA-N 1 0 293.414 4.799 10 5 CJBERO CC[n+]1c2ccccc2c2ccc(N)cc2c1-c1ccccc1 ZINC000005140255 170070555 /nfs/dbraw/zinc/07/05/55/170070555.db2.gz DKGCPHAMEBVMMG-UHFFFAOYSA-N 1 0 299.397 4.550 10 5 CJBERO CC[N+]1(Cc2ccccc2)CCC(c2ccccc2)CC1 ZINC000005337598 170087454 /nfs/dbraw/zinc/08/74/54/170087454.db2.gz NMQPAEZQCLFVOG-UHFFFAOYSA-N 1 0 280.435 4.601 10 5 CJBERO CC[N+](CC)(CC)Cc1cccc(Oc2ccccc2)c1 ZINC000005955369 717102943 /nfs/dbraw/zinc/10/29/43/717102943.db2.gz PVPXWJHAZADTMR-UHFFFAOYSA-N 1 0 284.423 4.855 10 5 CJBERO CC(C)(N1c2ccccc2Sc2ccccc21)[N+](C)(C)C ZINC000033610791 717121459 /nfs/dbraw/zinc/12/14/59/717121459.db2.gz UGVGLYVOJUAAST-UHFFFAOYSA-N 1 0 299.463 4.732 10 5 CJBERO C[N+](C)(C)C1CCC(c2ccccc2)(c2ccccc2)CC1 ZINC000034064826 171830221 /nfs/dbraw/zinc/83/02/21/171830221.db2.gz MWWRORQHXNUKIX-UHFFFAOYSA-N 1 0 294.462 4.622 10 5 CJBERO CC(C)(C)c1ccc(C[N+](C)(C)C2CCCC2)cc1 ZINC000057939922 717131103 /nfs/dbraw/zinc/13/11/03/717131103.db2.gz WYBYDMWUDXJUQX-UHFFFAOYSA-N 1 0 260.445 4.503 10 5 CJBERO C[N+](C)(C(c1ccccc1)c1ccccc1)C1CCCC1 ZINC000057939928 717131104 /nfs/dbraw/zinc/13/11/04/717131104.db2.gz GDBBELNVHVXYIO-UHFFFAOYSA-N 1 0 280.435 4.795 10 5 CJBERO C[N+](C)(Cc1ccc(Cl)c(Cl)c1)C1CCCC1 ZINC000057939949 717130800 /nfs/dbraw/zinc/13/08/00/717130800.db2.gz BGMBFJHXYFEFPH-UHFFFAOYSA-N 1 0 273.227 4.512 10 5 CJBERO C[N+](C)(Cc1ccc(Cl)cc1Cl)C1CCCC1 ZINC000057939988 717130960 /nfs/dbraw/zinc/13/09/60/717130960.db2.gz HDAVXMRXOLLXTR-UHFFFAOYSA-N 1 0 273.227 4.512 10 5 CJBERO C[N+](C)(Cc1c(Cl)cccc1Cl)C1CCCC1 ZINC000057940009 717130958 /nfs/dbraw/zinc/13/09/58/717130958.db2.gz OERUDYRDQCBHKE-UHFFFAOYSA-N 1 0 273.227 4.512 10 5 CJBERO CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2[N+]1(C)C ZINC000059370551 717131445 /nfs/dbraw/zinc/13/14/45/717131445.db2.gz WPEUNPJJMKAVRJ-FQEVSTJZSA-N 1 0 280.435 4.742 10 5 CJBERO CC1(C)C[C@](C)(c2ccccc2)c2ccccc2[N+]1(C)C ZINC000059370553 717131456 /nfs/dbraw/zinc/13/14/56/717131456.db2.gz WPEUNPJJMKAVRJ-HXUWFJFHSA-N 1 0 280.435 4.742 10 5 CJBERO C[N+](C)(Cc1ccccc1Oc1ccccc1)C1CCCC1 ZINC000073713046 717134792 /nfs/dbraw/zinc/13/47/92/717134792.db2.gz BIQAPQXAVXMQOT-UHFFFAOYSA-N 1 0 296.434 4.998 10 5 CJBERO c1ccc(COc2c3ccccc3nc3ccccc32)cc1 ZINC000096915351 185128983 /nfs/dbraw/zinc/12/89/83/185128983.db2.gz KMBHODIBXCASSV-UHFFFAOYSA-N 1 0 285.346 4.967 10 5 CJBERO C[N+](C)(Cc1ccc(-c2ccccc2)cc1)C1CCCC1 ZINC000121526690 717150602 /nfs/dbraw/zinc/15/06/02/717150602.db2.gz GYAZMLQMEGKABW-UHFFFAOYSA-N 1 0 280.435 4.873 10 5 CJBERO C[N+](C)(Cc1csc(C2CCCCC2)n1)C1CCCC1 ZINC000128163454 717150913 /nfs/dbraw/zinc/15/09/13/717150913.db2.gz BVZIDYDTVCZZLT-UHFFFAOYSA-N 1 0 293.500 4.710 10 5 CJBERO Cc1ccccc1[C@@H](C)[NH2+][C@@H](C)c1cc([N+](=O)[O-])ccc1C ZINC000153183121 334566179 /nfs/dbraw/zinc/56/61/79/334566179.db2.gz YWXNZRBZHSBNGO-CABCVRRESA-N 1 0 298.386 4.623 10 5 CJBERO Cc1ccccc1[C@@H](C)[NH2+][C@H](C)c1cc([N+](=O)[O-])ccc1C ZINC000153183301 334566166 /nfs/dbraw/zinc/56/61/66/334566166.db2.gz YWXNZRBZHSBNGO-HUUCEWRRSA-N 1 0 298.386 4.623 10 5 CJBERO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)[NH2+][C@@H](C)c1ccccc1C ZINC000153183386 334566333 /nfs/dbraw/zinc/56/63/33/334566333.db2.gz YWXNZRBZHSBNGO-LSDHHAIUSA-N 1 0 298.386 4.623 10 5 CJBERO Cc1ccccc1[C@@H](C)[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1C ZINC000153184085 334566449 /nfs/dbraw/zinc/56/64/49/334566449.db2.gz JQVJQZVQBBVLFN-HUUCEWRRSA-N 1 0 298.386 4.623 10 5 CJBERO Cc1ccccc1[C@H](C)[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1C ZINC000153184193 334566602 /nfs/dbraw/zinc/56/66/02/334566602.db2.gz JQVJQZVQBBVLFN-LSDHHAIUSA-N 1 0 298.386 4.623 10 5 CJBERO C[N+](C)(CC1CCC(c2ccccc2)CC1)C1CCCC1 ZINC000186999859 717157870 /nfs/dbraw/zinc/15/78/70/717157870.db2.gz OEYDSJMBXWUSRC-UHFFFAOYSA-N 1 0 286.483 4.979 10 5 CJBERO CC1(C)[C@H]2CC[C@]1(C)C[N@@+](C)(Cc1ccccc1Cl)C2 ZINC000604934901 717185606 /nfs/dbraw/zinc/18/56/06/717185606.db2.gz QJOVIJCIAVJACY-CVAIRZPRSA-N 1 0 292.874 4.743 10 5 CJBERO CC1(C)[C@H]2CC[C@]1(C)C[N@+](C)(Cc1ccccc1Cl)C2 ZINC000604934902 717185459 /nfs/dbraw/zinc/18/54/59/717185459.db2.gz QJOVIJCIAVJACY-QKYXUNIQSA-N 1 0 292.874 4.743 10 5 CJBERO