smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000275507545 837149174 /nfs/dbraw/zinc/14/91/74/837149174.db2.gz MZYAJMSGDSVVGT-HNNXBMFYSA-N 1 2 397.425 3.682 10 5 GHBELO O=C(c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)N1CC[N@H+]2CCCC[C@H]2C1 ZINC000275507545 837149180 /nfs/dbraw/zinc/14/91/80/837149180.db2.gz MZYAJMSGDSVVGT-HNNXBMFYSA-N 1 2 397.425 3.682 10 5 GHBELO O=C(Nc1ccccc1OCCn1cc[nH+]c1)c1c[nH]c2ccc([N+](=O)[O-])cc21 ZINC000102637255 838173756 /nfs/dbraw/zinc/17/37/56/838173756.db2.gz NEJKWSAEWXXGTR-UHFFFAOYSA-N 1 2 391.387 3.604 10 5 GHBELO C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1OCCn1cc[nH+]c1 ZINC000588437533 842721275 /nfs/dbraw/zinc/72/12/75/842721275.db2.gz VINFMAGIYGMMNM-PEZBUJJGSA-N 1 2 392.415 3.912 10 5 GHBELO Cc1cccc2[nH]cc(CCNC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)c21 ZINC000103128482 838335991 /nfs/dbraw/zinc/33/59/91/838335991.db2.gz RHZQJVOXIBYOQU-UHFFFAOYSA-N 1 2 389.415 3.543 10 5 GHBELO O=[N+]([O-])c1ccc(-c2nnc(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCO4)o2)cc1 ZINC000102950496 838276379 /nfs/dbraw/zinc/27/63/79/838276379.db2.gz PBAOVMXFINXZCL-INIZCTEOSA-N 1 2 394.387 3.711 10 5 GHBELO O=[N+]([O-])c1ccc(-c2nnc(C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCO4)o2)cc1 ZINC000102950496 838276383 /nfs/dbraw/zinc/27/63/83/838276383.db2.gz PBAOVMXFINXZCL-INIZCTEOSA-N 1 2 394.387 3.711 10 5 GHBELO O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCCN(c2cccc[nH+]2)CC1 ZINC000186474657 865997710 /nfs/dbraw/zinc/99/77/10/865997710.db2.gz CRUIVUXOCUWKSD-UHFFFAOYSA-N 1 2 382.445 3.557 10 5 GHBELO O=C(c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000275507552 837148881 /nfs/dbraw/zinc/14/88/81/837148881.db2.gz MZYAJMSGDSVVGT-OAHLLOKOSA-N 1 2 397.425 3.682 10 5 GHBELO O=C(c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000275507552 837148888 /nfs/dbraw/zinc/14/88/88/837148888.db2.gz MZYAJMSGDSVVGT-OAHLLOKOSA-N 1 2 397.425 3.682 10 5 GHBELO C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)NCc1cc[nH+]c(N2CCCCC2)c1 ZINC000588437204 842594568 /nfs/dbraw/zinc/59/45/68/842594568.db2.gz YSRRCTZOAFVQLG-SSZFMOIBSA-N 1 2 380.448 3.700 10 5 GHBELO COc1c(C)cc(C[N@H+](C)Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1C ZINC000101566151 837954533 /nfs/dbraw/zinc/95/45/33/837954533.db2.gz AYXCSJRWXPBUTH-UHFFFAOYSA-N 1 2 382.420 3.902 10 5 GHBELO COc1c(C)cc(C[N@@H+](C)Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1C ZINC000101566151 837954538 /nfs/dbraw/zinc/95/45/38/837954538.db2.gz AYXCSJRWXPBUTH-UHFFFAOYSA-N 1 2 382.420 3.902 10 5 GHBELO O=[N+]([O-])c1ccc(-c2noc(C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCO4)n2)cc1 ZINC000102929237 838269957 /nfs/dbraw/zinc/26/99/57/838269957.db2.gz VTDIPAKMQVQOJL-MRXNPFEDSA-N 1 2 394.387 3.711 10 5 GHBELO O=[N+]([O-])c1ccc(-c2noc(C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCO4)n2)cc1 ZINC000102929237 838269963 /nfs/dbraw/zinc/26/99/63/838269963.db2.gz VTDIPAKMQVQOJL-MRXNPFEDSA-N 1 2 394.387 3.711 10 5 GHBELO O=[N+]([O-])c1ccc(-c2noc(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCO4)n2)cc1 ZINC000102929240 838269931 /nfs/dbraw/zinc/26/99/31/838269931.db2.gz VTDIPAKMQVQOJL-INIZCTEOSA-N 1 2 394.387 3.711 10 5 GHBELO O=[N+]([O-])c1ccc(-c2noc(C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCO4)n2)cc1 ZINC000102929240 838269938 /nfs/dbraw/zinc/26/99/38/838269938.db2.gz VTDIPAKMQVQOJL-INIZCTEOSA-N 1 2 394.387 3.711 10 5 GHBELO Cc1csc(C2CC[NH+](Cc3nc(-c4cccc([N+](=O)[O-])c4)no3)CC2)n1 ZINC000156663467 860919220 /nfs/dbraw/zinc/91/92/20/860919220.db2.gz CVODOBBTDWSJBE-UHFFFAOYSA-N 1 2 385.449 3.789 10 5 GHBELO CCn1cc([C@@H]2C[N@H+](Cc3cc(=O)oc4ccc5ccccc5c34)CCO2)cn1 ZINC000190783076 884122525 /nfs/dbraw/zinc/12/25/25/884122525.db2.gz HWTBWCSBEBLMOM-NRFANRHFSA-N 1 2 389.455 3.736 10 5 GHBELO CCn1cc([C@@H]2C[N@@H+](Cc3cc(=O)oc4ccc5ccccc5c34)CCO2)cn1 ZINC000190783076 884122531 /nfs/dbraw/zinc/12/25/31/884122531.db2.gz HWTBWCSBEBLMOM-NRFANRHFSA-N 1 2 389.455 3.736 10 5 GHBELO COc1c(C)cc(C[N@H+](C)Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C ZINC000101566440 837954626 /nfs/dbraw/zinc/95/46/26/837954626.db2.gz GVEJYHPEHDIIRG-UHFFFAOYSA-N 1 2 382.420 3.902 10 5 GHBELO COc1c(C)cc(C[N@@H+](C)Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C ZINC000101566440 837954629 /nfs/dbraw/zinc/95/46/29/837954629.db2.gz GVEJYHPEHDIIRG-UHFFFAOYSA-N 1 2 382.420 3.902 10 5 GHBELO C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)NCc1cccc(Cn2cc[nH+]c2)c1 ZINC000588438057 842728780 /nfs/dbraw/zinc/72/87/80/842728780.db2.gz GIBIRGLCDSCGDU-WJDWOHSUSA-N 1 2 376.416 3.559 10 5 GHBELO O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000015698737 210164612 /nfs/dbraw/zinc/16/46/12/210164612.db2.gz KROIZHGRMWWNOF-JXMROGBWSA-N 1 2 385.851 3.606 10 5 GHBELO C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cc(C[NH+]2CCOCC2)ccc1C ZINC000588440859 842751501 /nfs/dbraw/zinc/75/15/01/842751501.db2.gz XALKGLGYOASYFS-LGMDPLHJSA-N 1 2 395.459 3.777 10 5 GHBELO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CC=C(c2cccs2)CC1 ZINC000117720816 859586056 /nfs/dbraw/zinc/58/60/56/859586056.db2.gz WSHSHSKCOXYNCM-UHFFFAOYSA-N 1 2 380.429 3.772 10 5 GHBELO CCn1cc([C@H]2C[N@H+](Cc3cc(=O)oc4ccc5ccccc5c34)CCO2)cn1 ZINC000190783093 884123067 /nfs/dbraw/zinc/12/30/67/884123067.db2.gz HWTBWCSBEBLMOM-OAQYLSRUSA-N 1 2 389.455 3.736 10 5 GHBELO CCn1cc([C@H]2C[N@@H+](Cc3cc(=O)oc4ccc5ccccc5c34)CCO2)cn1 ZINC000190783093 884123074 /nfs/dbraw/zinc/12/30/74/884123074.db2.gz HWTBWCSBEBLMOM-OAQYLSRUSA-N 1 2 389.455 3.736 10 5 GHBELO O=[N+]([O-])c1ccc(-c2nnc(C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCO4)o2)cc1 ZINC000102950494 838276597 /nfs/dbraw/zinc/27/65/97/838276597.db2.gz PBAOVMXFINXZCL-MRXNPFEDSA-N 1 2 394.387 3.711 10 5 GHBELO O=[N+]([O-])c1ccc(-c2nnc(C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCO4)o2)cc1 ZINC000102950494 838276604 /nfs/dbraw/zinc/27/66/04/838276604.db2.gz PBAOVMXFINXZCL-MRXNPFEDSA-N 1 2 394.387 3.711 10 5 GHBELO C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000588437525 842720744 /nfs/dbraw/zinc/72/07/44/842720744.db2.gz XPTPYIITCACZLK-UVTDQMKNSA-N 1 2 380.379 3.639 10 5 GHBELO