smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@@H]1C[C@H](c2ccc([O-])c(C[NH+]3CCCCC3)c2)O[C@@H]2CCCC[C@@H]12 ZINC000257249657 206166312 /nfs/dbraw/zinc/16/63/12/206166312.db2.gz JJGHYYZQVQVHBJ-KKSHJYNMSA-N 0 3 386.536 3.903 40 10 GHCBHN CCOc1ccc(O)c(CN2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)c1 ZINC000012344538 204398442 /nfs/dbraw/zinc/39/84/42/204398442.db2.gz HDCSGTWGUSFBJF-UHFFFAOYSA-N 0 3 386.467 3.557 40 10 GHCBHN CCOc1ccc([O-])c(C[NH+]2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)c1 ZINC000012344538 204398447 /nfs/dbraw/zinc/39/84/47/204398447.db2.gz HDCSGTWGUSFBJF-UHFFFAOYSA-N 0 3 386.467 3.557 40 10 GHCBHN COc1cc(CN(C)Cc2ccccc2N2CCOCC2)ccc1N1CCCC1 ZINC000019715815 571037725 /nfs/dbraw/zinc/03/77/25/571037725.db2.gz DEIFDAGTEAWPPY-UHFFFAOYSA-N 0 3 395.547 3.764 40 10 GHCBHN CC/C(=C(\CC)c1ccc([O-])c(C[NH+](CCO)CCO)c1)c1ccc(O)cc1 ZINC000001594244 570265667 /nfs/dbraw/zinc/26/56/67/570265667.db2.gz RFVWDSLZDOERFY-DQRAZIAOSA-N 0 3 385.504 3.615 40 10 GHCBHN COc1ccccc1C1(NCc2ccc(O)c(CN3CCOCC3)c2)CCCC1 ZINC000012344397 204398748 /nfs/dbraw/zinc/39/87/48/204398748.db2.gz DIWJYBIFYCTILJ-UHFFFAOYSA-N 0 3 396.531 3.792 40 10 GHCBHN COc1cccc(CN2CCC[C@@H](c3nnsc3-c3cc(C)no3)C2)c1O ZINC000019120785 570957075 /nfs/dbraw/zinc/95/70/75/570957075.db2.gz WUVPMGKUPJHDIY-CYBMUJFWSA-N 0 3 386.477 3.595 40 10 GHCBHN Cc1cc(CN(CCN(C)C)Cc2cccnc2)c(C)n1-c1ncccc1C ZINC000022931666 570379353 /nfs/dbraw/zinc/37/93/53/570379353.db2.gz JXIHXIAFUXSKHC-UHFFFAOYSA-N 0 3 377.536 3.756 40 10 GHCBHN CN(C)C(=O)c1ccc(C2CCN(Cc3ccc4c(c3)CCCN4C)CC2)nc1 ZINC000019705806 207150991 /nfs/dbraw/zinc/15/09/91/207150991.db2.gz RGSPMXGNHWRJAO-UHFFFAOYSA-N 0 3 392.547 3.545 40 10 GHCBHN Oc1ccc(Br)cc1CN1CCN(CCCc2ccccc2)CC1 ZINC000019361421 570951257 /nfs/dbraw/zinc/95/12/57/570951257.db2.gz QCJWDPXCVPIOCV-UHFFFAOYSA-N 0 3 389.337 3.905 40 10 GHCBHN CC[NH+](CC)CCC[C@@H](C)Nc1cc([O-])c2c(c1O)C(=O)c1ccccc1C2=O ZINC000005460270 570440816 /nfs/dbraw/zinc/44/08/16/570440816.db2.gz KAFNBNCBBLYFOI-CQSZACIVSA-N 0 3 396.487 3.796 40 10 GHCBHN CN1CCc2nc([C@@H]3CCCCN3Cc3ccc4c(c3)CCCN4C)ncc2C1 ZINC000019590334 207141898 /nfs/dbraw/zinc/14/18/98/207141898.db2.gz XFKRQXPQANVZJQ-QHCPKHFHSA-N 0 3 391.563 3.574 40 10 GHCBHN O=C1/C(=C\c2ccc3c(c2)OCO3)Sc2scc(-c3ccc([O-])c(O)c3)[n+]21 ZINC000001636164 209336021 /nfs/dbraw/zinc/33/60/21/209336021.db2.gz HCSZLOLPWYTKLS-UBKPWBPPSA-O 0 3 398.441 3.630 40 10 GHCBHN CN(C)c1ccc(C[NH+]2CCC(c3cc(=O)[n-]c(-c4ccncc4)n3)CC2)cc1 ZINC000072392701 211110162 /nfs/dbraw/zinc/11/01/62/211110162.db2.gz HBDYWCOWUQNPEL-UHFFFAOYSA-N 0 3 389.503 3.690 40 10 GHCBHN CC(C)N1CCc2cc(CN(C)Cc3ccccc3N3CCOCC3)ccc21 ZINC000019715881 210287621 /nfs/dbraw/zinc/28/76/21/210287621.db2.gz MBVIYFYVPZAWPK-UHFFFAOYSA-N 0 3 379.548 3.926 40 10 GHCBHN CC[NH+](CC)CCC[C@H](C)Nc1cc([O-])c2c(c1O)C(=O)c1ccccc1C2=O ZINC000005839644 570458807 /nfs/dbraw/zinc/45/88/07/570458807.db2.gz KAFNBNCBBLYFOI-AWEZNQCLSA-N 0 3 396.487 3.796 40 10 GHCBHN COc1cccc(CN2CCC[C@H](c3nnsc3-c3cc(C)no3)C2)c1O ZINC000019120788 210227492 /nfs/dbraw/zinc/22/74/92/210227492.db2.gz WUVPMGKUPJHDIY-ZDUSSCGKSA-N 0 3 386.477 3.595 40 10 GHCBHN CN(C)c1ccc(CN2CCCC[C@@H]2c2cc(=O)[nH]c(-c3cccnc3)n2)cc1 ZINC000019584975 210269802 /nfs/dbraw/zinc/26/98/02/210269802.db2.gz XDPVBOWTZLTYQH-OAQYLSRUSA-N 0 3 389.503 3.625 40 10 GHCBHN c1cc(N2CCCC2)ccc1CN1CCCN(c2ccc3c(c2)OCCO3)CC1 ZINC000057740012 570368713 /nfs/dbraw/zinc/36/87/13/570368713.db2.gz CRWRYTFNKGMMOM-UHFFFAOYSA-N 0 3 393.531 3.770 40 10 GHCBHN CN(C)C(=O)c1ccc([C@H]2CCCN(Cc3ccc4c(c3)CCCN4C)C2)nc1 ZINC000019705604 210284134 /nfs/dbraw/zinc/28/41/34/210284134.db2.gz CKOXZDJOAWORKK-NRFANRHFSA-N 0 3 392.547 3.545 40 10 GHCBHN Cc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c(C)n1-c1ccncc1 ZINC000409249619 231187855 /nfs/dbraw/zinc/18/78/55/231187855.db2.gz UXGIUMLGHWWXIB-FYJGNVAPSA-N 0 3 386.455 3.890 40 10 GHCBHN CN(C)c1ccc(CN2CCCC[C@H]2c2cc(=O)[nH]c(-c3cccnc3)n2)cc1 ZINC000019584977 210271054 /nfs/dbraw/zinc/27/10/54/210271054.db2.gz XDPVBOWTZLTYQH-NRFANRHFSA-N 0 3 389.503 3.625 40 10 GHCBHN O=C1/C(=C/c2ccc3c(c2)OCO3)Sc2scc(-c3ccc([O-])c(O)c3)[n+]21 ZINC000001636165 212251722 /nfs/dbraw/zinc/25/17/22/212251722.db2.gz HCSZLOLPWYTKLS-FMQZQXMHSA-O 0 3 398.441 3.630 40 10 GHCBHN CC[C@H]1C[N@H+](Cc2ccc(OC)cc2[O-])CC[C@H]1CC(=O)NCc1ccccc1 ZINC000005414404 560201832 /nfs/dbraw/zinc/20/18/32/560201832.db2.gz KZCVZUGUGPNOHD-PMACEKPBSA-N 0 3 396.531 3.955 40 10 biogenic,in-vitro GHCBHN CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2[O-])CC[C@H]1CC(=O)NCc1ccccc1 ZINC000005414404 560201833 /nfs/dbraw/zinc/20/18/33/560201833.db2.gz KZCVZUGUGPNOHD-PMACEKPBSA-N 0 3 396.531 3.955 40 10 biogenic,in-vitro GHCBHN CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2ccc3c(c2)CCCN3C)CC1 ZINC000012219477 221168860 /nfs/dbraw/zinc/16/88/60/221168860.db2.gz HCTUTDDBUUNGPP-UHFFFAOYSA-N 0 3 395.522 3.836 40 10 GHCBHN CN1CCc2nc([C@H]3CCCCN3Cc3ccc4c(c3)CCCN4C)ncc2C1 ZINC000019590335 571017408 /nfs/dbraw/zinc/01/74/08/571017408.db2.gz XFKRQXPQANVZJQ-HSZRJFAPSA-N 0 3 391.563 3.574 40 10 GHCBHN