smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]1C[N@H+](Cc2ccc(OC)cc2[O-])CC[C@H]1CC(=O)NCCSC ZINC000015672853 560230587 /nfs/dbraw/zinc/23/05/87/560230587.db2.gz JNNPSHBQWZVPBH-HOTGVXAUSA-N 0 3 380.554 3.118 40 10 biogenic,in-vitro GGCBHN CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2[O-])CC[C@H]1CC(=O)NCCSC ZINC000015672853 560230588 /nfs/dbraw/zinc/23/05/88/560230588.db2.gz JNNPSHBQWZVPBH-HOTGVXAUSA-N 0 3 380.554 3.118 40 10 biogenic,in-vitro GGCBHN [O-]c1ccc(Br)cc1CN1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000019792305 564304569 /nfs/dbraw/zinc/30/45/69/564304569.db2.gz YNTXNYUEXYOHDS-OWCLPIDISA-N 0 3 377.326 3.485 40 10 GGCBHN COc1ccc2c(c1Oc1cc(OC)c(O)c3c1CCN(C)C3)CN(C)CC2 ZINC000024717716 570390658 /nfs/dbraw/zinc/39/06/58/570390658.db2.gz UXTYMQATOWDJAV-UHFFFAOYSA-N 0 3 384.476 3.178 40 10 GGCBHN COc1ccccc1C1(O)CCN(Cc2ccc(N3CCOCC3)cc2C)CC1 ZINC000019570644 571009739 /nfs/dbraw/zinc/00/97/39/571009739.db2.gz VAZSSLNJKUMAIN-UHFFFAOYSA-N 0 3 396.531 3.324 40 10 GGCBHN CCN(CC)Cc1nc(C2(O)CCN(Cc3ccccc3O)CC2)cs1 ZINC000225463166 560043391 /nfs/dbraw/zinc/04/33/91/560043391.db2.gz GWAFZXZIRNQUSS-UHFFFAOYSA-N 0 3 375.538 3.174 40 10 biogenic,in-vitro GGCBHN CN(Cc1cc(CC2(NCc3ccccc3O)COC2)no1)Cc1ccccc1 ZINC000067898129 210328963 /nfs/dbraw/zinc/32/89/63/210328963.db2.gz SUENATOCJWVQGZ-UHFFFAOYSA-N 0 3 393.487 3.114 40 10 biogenic,in-vitro GGCBHN CN1CCCC[C@@](C)(C2CCN(Cc3ccc(N4CCOCC4)cc3)CC2)C1=O ZINC000072372038 136169046 /nfs/dbraw/zinc/16/90/46/136169046.db2.gz CCAMRHWQCPVBRM-DEOSSOPVSA-N 0 3 399.579 3.384 40 10 GGCBHN COc1ccc(C2(NCc3ccc(OC)c(CN4CCOCC4)c3)CC2)cc1 ZINC000012238639 570629547 /nfs/dbraw/zinc/62/95/47/570629547.db2.gz RLVFRMUHEHAJDB-UHFFFAOYSA-N 0 3 382.504 3.315 40 10 GGCBHN COCCN1CC=CCC2(CCN(Cc3ccc(N4CCCC4)cc3)CC2)C1=O ZINC000019744770 1399338193 /nfs/dbraw/zinc/33/81/93/1399338193.db2.gz YDPBITKKRMOKIJ-UHFFFAOYSA-N 0 3 397.563 3.304 40 10 GGCBHN CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2ccc(N3CCCC3)cc2)C1 ZINC000257200778 570760280 /nfs/dbraw/zinc/76/02/80/570760280.db2.gz AEVPYHCBVZBNQM-GOSISDBHSA-N 0 3 381.524 3.091 40 10 GGCBHN CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2ccc(N3CCCCC3)cc2)C1 ZINC000257310234 570780060 /nfs/dbraw/zinc/78/00/60/570780060.db2.gz UEGXDRXIPCPPGT-LJQANCHMSA-N 0 3 395.551 3.481 40 10 GGCBHN Cc1cc(N2CCOCC2)ccc1CN(C)Cc1ccccc1N1CCOCC1 ZINC000019715735 571037992 /nfs/dbraw/zinc/03/79/92/571037992.db2.gz YCSMRTLCXFOQFQ-UHFFFAOYSA-N 0 3 395.547 3.300 40 10 GGCBHN Cc1ccc(C2(O)CCN(Cc3ccc(N4CCOCC4)c(F)c3)CC2)cc1 ZINC000012292819 204389614 /nfs/dbraw/zinc/38/96/14/204389614.db2.gz JALBDPVIGBOYTM-UHFFFAOYSA-N 0 3 384.495 3.454 40 10 GGCBHN CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2ccc(N3CCCC3)cc2)C1 ZINC000257200779 206157134 /nfs/dbraw/zinc/15/71/34/206157134.db2.gz AEVPYHCBVZBNQM-SFHVURJKSA-N 0 3 381.524 3.091 40 10 GGCBHN [O-]c1ccc(Br)cc1CN1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000019792304 564303885 /nfs/dbraw/zinc/30/38/85/564303885.db2.gz YNTXNYUEXYOHDS-PMPSAXMXSA-N 0 3 377.326 3.485 40 10 GGCBHN Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)OCCN(C)C)C2=O)cc1 ZINC000001833879 570587980 /nfs/dbraw/zinc/58/79/80/570587980.db2.gz SUAYAPAAGSBJKU-DTQAZKPQSA-N 0 3 392.546 3.081 40 10 GGCBHN OCCN1CCN([C@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)CC1 ZINC000019680936 1399333829 /nfs/dbraw/zinc/33/38/29/1399333829.db2.gz QTFOYBLNHQVZBF-OAQYLSRUSA-N 0 3 397.906 3.293 40 10 GGCBHN COc1ccc(CN(Cc2ccc3c(c2)CCCN3C)C[C@H](C)O)cc1OC ZINC000012147955 570617232 /nfs/dbraw/zinc/61/72/32/570617232.db2.gz ZAKAGJKDCKSWSD-KRWDZBQOSA-N 0 3 384.520 3.469 40 10 GGCBHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(Cc2nnc3n2CCCCC3)CC1 ZINC000022846758 570378116 /nfs/dbraw/zinc/37/81/16/570378116.db2.gz YDYXYFUSMALJTB-UHFFFAOYSA-N 0 3 391.519 3.181 40 10 GGCBHN CCOc1cccc(CN2CCC(c3noc(-c4cnc(C)cn4)n3)CC2)c1O ZINC000012187350 570621282 /nfs/dbraw/zinc/62/12/82/570621282.db2.gz AISLPKLAULKUAV-UHFFFAOYSA-N 0 3 395.463 3.319 40 10 GGCBHN CCOc1cccc(C[NH+]2CCC(c3noc(-c4cnc(C)cn4)n3)CC2)c1[O-] ZINC000012187350 570621286 /nfs/dbraw/zinc/62/12/86/570621286.db2.gz AISLPKLAULKUAV-UHFFFAOYSA-N 0 3 395.463 3.319 40 10 GGCBHN OCCN1CCN([C@@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)CC1 ZINC000019680933 1399333903 /nfs/dbraw/zinc/33/39/03/1399333903.db2.gz QTFOYBLNHQVZBF-NRFANRHFSA-N 0 3 397.906 3.293 40 10 GGCBHN CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2ccc(N3CCCCC3)cc2)C1 ZINC000257310233 222775166 /nfs/dbraw/zinc/77/51/66/222775166.db2.gz UEGXDRXIPCPPGT-IBGZPJMESA-N 0 3 395.551 3.481 40 10 GGCBHN COc1ccc(CN(Cc2ccc3c(c2)CCCN3C)C[C@@H](C)O)cc1OC ZINC000012147954 221160751 /nfs/dbraw/zinc/16/07/51/221160751.db2.gz ZAKAGJKDCKSWSD-QGZVFWFLSA-N 0 3 384.520 3.469 40 10 GGCBHN CN1CCCC[C@](C)(C2CCN(Cc3ccc(N4CCOCC4)cc3)CC2)C1=O ZINC000072372037 536359382 /nfs/dbraw/zinc/35/93/82/536359382.db2.gz CCAMRHWQCPVBRM-XMMPIXPASA-N 0 3 399.579 3.384 40 10 GGCBHN Cc1nccn1CC1(O)CCN(Cc2ccc(N3CCCCC3)cc2F)CC1 ZINC000019287981 570970523 /nfs/dbraw/zinc/97/05/23/570970523.db2.gz FTFYTFIIGRERNA-UHFFFAOYSA-N 0 3 386.515 3.348 40 10 GGCBHN