smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Clc1ccc2cc3c(cc2c1)C[N+]1(C3)CCCCC1 ZINC000000494851 570283158 /nfs/dbraw/zinc/28/31/58/570283158.db2.gz YJQPIKAFBXTDFX-UHFFFAOYSA-N 1 0 272.799 4.508 50 5 CJBARO Cc1c2c(cc3c4ccccc4ccc13)C[N+]1(CCCC1)C2 ZINC000001059799 169688758 /nfs/dbraw/zinc/68/87/58/169688758.db2.gz ATVIGBASFYKFNS-UHFFFAOYSA-N 1 0 288.414 4.926 50 5 CJBARO CCC[N+](C)(CCC)Cc1cc2ccccc2c2c1COC2 ZINC000001250303 566860816 /nfs/dbraw/zinc/86/08/16/566860816.db2.gz UZBAKEGHFJQVOX-UHFFFAOYSA-N 1 0 298.450 4.637 50 5 CJBARO C[N+]1(C)Cc2cc3ccccc3c(-c3ccccc3)c2C1 ZINC000001308217 169694823 /nfs/dbraw/zinc/69/48/23/169694823.db2.gz IBUMOKBVUFBEBE-UHFFFAOYSA-N 1 0 274.387 4.597 50 5 CJBARO c1ccc2c(c1)ccc1cc3c(cc12)C[N+]1(CCCC1)C3 ZINC000002227763 717094294 /nfs/dbraw/zinc/09/42/94/717094294.db2.gz VGNGABIFOLZFCO-UHFFFAOYSA-N 1 0 274.387 4.617 50 5 CJBARO C[NH+](C)Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000003167966 567852141 /nfs/dbraw/zinc/85/21/41/567852141.db2.gz UZKFVVJQBSFEFR-UHFFFAOYSA-N 1 0 259.352 4.646 50 5 CJBARO C[N+]1(CCCCCCCCCCCCCO)CCCC1 ZINC000004184488 566873791 /nfs/dbraw/zinc/87/37/91/566873791.db2.gz ZIMQSCPYBZPKEW-UHFFFAOYSA-N 1 0 284.508 4.510 50 5 CJBARO CC[N+](CC)(CC)CCCO[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000004223069 567191488 /nfs/dbraw/zinc/19/14/88/567191488.db2.gz XIBXXUYZWIKLGL-GUDVDZBRSA-N 1 0 298.535 4.730 50 5 CJBARO CC[N+](CC)(CC)CCCO[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000004223070 567192930 /nfs/dbraw/zinc/19/29/30/567192930.db2.gz XIBXXUYZWIKLGL-IPMKNSEASA-N 1 0 298.535 4.730 50 5 CJBARO C=Cc1cc2ccccc2c2cc3c(cc12)C[N+](C)(C)C3 ZINC000004311763 567195389 /nfs/dbraw/zinc/19/53/89/567195389.db2.gz ORIVPKVXLDZCRQ-UHFFFAOYSA-N 1 0 274.387 4.726 50 5 CJBARO CC[N+]1(CC)CC2=Cc3c4ccccc4ccc3[C@@H](C)[C@H]2C1 ZINC000004728945 170007273 /nfs/dbraw/zinc/00/72/73/170007273.db2.gz RGEUPYOVGJGCEF-QVKFZJNVSA-N 1 0 292.446 4.827 50 5 CJBARO CC[N+]1(CC)CC2=Cc3c4ccccc4ccc3[C@@H](C)[C@@H]2C1 ZINC000004728946 170007135 /nfs/dbraw/zinc/00/71/35/170007135.db2.gz RGEUPYOVGJGCEF-VFNWGFHPSA-N 1 0 292.446 4.827 50 5 CJBARO CC[N+]1(CC)CC2=Cc3c4ccccc4ccc3[C@H](C)[C@H]2C1 ZINC000004728947 170007071 /nfs/dbraw/zinc/00/70/71/170007071.db2.gz RGEUPYOVGJGCEF-YCRPNKLZSA-N 1 0 292.446 4.827 50 5 CJBARO CC[N+]1(CC)CC2=Cc3c4ccccc4ccc3[C@H](C)[C@@H]2C1 ZINC000004728948 170007315 /nfs/dbraw/zinc/00/73/15/170007315.db2.gz RGEUPYOVGJGCEF-BTYIYWSLSA-N 1 0 292.446 4.827 50 5 CJBARO Cc1ccc2[nH+]c(C)cc(Nc3ccc([N+](=O)[O-])cc3)c2c1 ZINC000004894792 170037514 /nfs/dbraw/zinc/03/75/14/170037514.db2.gz UJKFQZSNQANFHU-UHFFFAOYSA-N 1 0 293.326 4.503 50 5 CJBARO Cc1c2ccccc2c2ccccc2c1C[N+](C)(C)C ZINC000005749443 567859714 /nfs/dbraw/zinc/85/97/14/567859714.db2.gz GFDOHGGQPVINHF-UHFFFAOYSA-N 1 0 264.392 4.508 50 5 CJBARO Cc1cc2[nH]c3c(c2cc1C)c(C)[nH+]c1ccccc31 ZINC000006533766 170211326 /nfs/dbraw/zinc/21/13/26/170211326.db2.gz DISDWAOVQQELPK-UHFFFAOYSA-N 1 0 260.340 4.795 50 5 CJBARO C[N+]1(CC=C(c2ccccc2)c2ccccc2)CCCCC1 ZINC000033646917 567927956 /nfs/dbraw/zinc/92/79/56/567927956.db2.gz IQECHCSLKXXAEE-UHFFFAOYSA-N 1 0 292.446 4.749 50 5 CJBARO CN(C)c1c2sc3ccccc3c2[nH+]c2ccccc21 ZINC000034510288 566914520 /nfs/dbraw/zinc/91/45/20/566914520.db2.gz KKPFCCXFGNPMHZ-UHFFFAOYSA-N 1 0 278.380 4.669 50 5 CJBARO CC[N+](CC)(CC)CCCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000245298134 567200986 /nfs/dbraw/zinc/20/09/86/567200986.db2.gz XIBXXUYZWIKLGL-CEXWTWQISA-N 1 0 298.535 4.730 50 5 CJBARO CC[N+](CC)(CC)CCCO[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000245298137 567200324 /nfs/dbraw/zinc/20/03/24/567200324.db2.gz XIBXXUYZWIKLGL-GBESFXJTSA-N 1 0 298.535 4.730 50 5 CJBARO C/C(Cl)=C\C[N@@+](C)(C/C=C(/C)Cl)Cc1ccccc1 ZINC000250637442 567929829 /nfs/dbraw/zinc/92/98/29/567929829.db2.gz GDDBQWYWRACPDI-FUDZUQFFSA-N 1 0 299.265 4.918 50 5 CJBARO C/C(Cl)=C\C[N@+](C)(C/C=C(/C)Cl)Cc1ccccc1 ZINC000250637448 570364305 /nfs/dbraw/zinc/36/43/05/570364305.db2.gz GDDBQWYWRACPDI-SIWAYFRXSA-N 1 0 299.265 4.918 50 5 CJBARO CCCC[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1 ZINC000252462185 567051205 /nfs/dbraw/zinc/05/12/05/567051205.db2.gz QMNMZJRFPDFCHX-ATZDWAIDSA-N 1 0 262.461 4.676 50 5 CJBARO CCCC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1 ZINC000252462186 521251007 /nfs/dbraw/zinc/25/10/07/521251007.db2.gz QMNMZJRFPDFCHX-IPELMVKDSA-N 1 0 262.461 4.676 50 5 CJBARO CCCC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1 ZINC000252462187 521251041 /nfs/dbraw/zinc/25/10/41/521251041.db2.gz QMNMZJRFPDFCHX-KFKAGJAMSA-N 1 0 262.461 4.676 50 5 CJBARO CCCC[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1 ZINC000252462188 521115633 /nfs/dbraw/zinc/11/56/33/521115633.db2.gz QMNMZJRFPDFCHX-LZQZEXGQSA-N 1 0 262.461 4.676 50 5 CJBARO CCCC[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 ZINC000252462835 567051901 /nfs/dbraw/zinc/05/19/01/567051901.db2.gz WRPNTURHPQHBSJ-ATZDWAIDSA-N 1 0 262.461 4.676 50 5 CJBARO CCCC[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 ZINC000252462836 567051469 /nfs/dbraw/zinc/05/14/69/567051469.db2.gz WRPNTURHPQHBSJ-IPELMVKDSA-N 1 0 262.461 4.676 50 5 CJBARO CCCC[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 ZINC000252462837 567052059 /nfs/dbraw/zinc/05/20/59/567052059.db2.gz WRPNTURHPQHBSJ-KFKAGJAMSA-N 1 0 262.461 4.676 50 5 CJBARO CCCC[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 ZINC000252462838 567050941 /nfs/dbraw/zinc/05/09/41/567050941.db2.gz WRPNTURHPQHBSJ-LZQZEXGQSA-N 1 0 262.461 4.676 50 5 CJBARO Cc1cccc([NH+]=c2c3ccccc3c3ccccc3n2C)c1 ZINC000334157343 206121118 /nfs/dbraw/zinc/12/11/18/206121118.db2.gz GJNGKVRKPCPSGY-UHFFFAOYSA-N 1 0 298.389 4.872 50 5 CJBARO