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)C(=[NH+]C1CCCCC1)C(C)C ZINC000032296917 171050951 /nfs/dbraw/zinc/05/09/51/171050951.db2.gz GCFJTMYRQGWANW-UHFFFAOYSA-N 1 0 195.350 4.072 10 30 AIEERO CCCCCCCC[NH2+]C(C)(C)CC ZINC000059088528 572964188 /nfs/dbraw/zinc/96/41/88/572964188.db2.gz UDAFDDKSLGEEQW-UHFFFAOYSA-N 1 0 199.382 4.125 10 30 AIEERO CCCCCCCCC[NH2+][C@@H](C)CC ZINC000059088544 171184911 /nfs/dbraw/zinc/18/49/11/171184911.db2.gz RBKIHKPRUSTJBW-ZDUSSCGKSA-N 1 0 199.382 4.125 10 30 AIEERO CCCCCCCCC[NH2+][C@H](C)CC ZINC000059088547 171185251 /nfs/dbraw/zinc/18/52/51/171185251.db2.gz RBKIHKPRUSTJBW-CYBMUJFWSA-N 1 0 199.382 4.125 10 30 AIEERO C=CC[PH+](C(C)(C)C)C(C)(C)C ZINC000059102118 343342060 /nfs/dbraw/zinc/34/20/60/343342060.db2.gz XJCRXEMLFCPOJB-UHFFFAOYSA-N 1 0 186.279 4.251 10 30 AIEERO CCCCCCCCCC1([NH3+])CCC1 ZINC000081982395 572012204 /nfs/dbraw/zinc/01/22/04/572012204.db2.gz OGTFUQGZMCYEKT-UHFFFAOYSA-N 1 0 197.366 4.009 10 30 AIEERO CCCCCCCCC([NH3+])(CC)CC ZINC000082008810 572015754 /nfs/dbraw/zinc/01/57/54/572015754.db2.gz XCXXAADUJDOECL-UHFFFAOYSA-N 1 0 199.382 4.255 10 30 AIEERO CCCCCCCCCC[C@H]([NH3+])CC ZINC000082132474 572016535 /nfs/dbraw/zinc/01/65/35/572016535.db2.gz QHYMETGGLBQAEX-CYBMUJFWSA-N 1 0 199.382 4.255 10 30 AIEERO CCCCCCCCCC[C@@H]([NH3+])CC ZINC000082132476 572016528 /nfs/dbraw/zinc/01/65/28/572016528.db2.gz QHYMETGGLBQAEX-ZDUSSCGKSA-N 1 0 199.382 4.255 10 30 AIEERO CCCCCCCCC1([NH3+])CCCC1 ZINC000082203932 572016674 /nfs/dbraw/zinc/01/66/74/572016674.db2.gz FALKYYUQDYUAIE-UHFFFAOYSA-N 1 0 197.366 4.009 10 30 AIEERO CCCCCCC[C@H]([NH3+])CCCCC ZINC000086002256 572841988 /nfs/dbraw/zinc/84/19/88/572841988.db2.gz ARFOMYRTAVBWTK-CYBMUJFWSA-N 1 0 199.382 4.255 10 30 AIEERO CCCCCCC[C@@H]([NH3+])CCCCC ZINC000086002260 572841176 /nfs/dbraw/zinc/84/11/76/572841176.db2.gz ARFOMYRTAVBWTK-ZDUSSCGKSA-N 1 0 199.382 4.255 10 30 AIEERO CCCCCCCCC[C@H]([NH3+])CCC ZINC000101917391 571703161 /nfs/dbraw/zinc/70/31/61/571703161.db2.gz IUQGZYGLKCXJNY-CYBMUJFWSA-N 1 0 199.382 4.255 10 30 AIEERO CCCCCCCCC[C@@H]([NH3+])CCC ZINC000101917394 571701075 /nfs/dbraw/zinc/70/10/75/571701075.db2.gz IUQGZYGLKCXJNY-ZDUSSCGKSA-N 1 0 199.382 4.255 10 30 AIEERO CCCCCCCCC[C@H]([NH3+])C(C)C ZINC000104630646 571709191 /nfs/dbraw/zinc/70/91/91/571709191.db2.gz VZNDBSSKYHQKAR-ZDUSSCGKSA-N 1 0 199.382 4.110 10 30 AIEERO CCCCCCCCC[C@@H]([NH3+])C(C)C ZINC000104630650 571707931 /nfs/dbraw/zinc/70/79/31/571707931.db2.gz VZNDBSSKYHQKAR-CYBMUJFWSA-N 1 0 199.382 4.110 10 30 AIEERO CCCCCCCCC[NH2+]C(C)(C)C ZINC000106400766 571705579 /nfs/dbraw/zinc/70/55/79/571705579.db2.gz QRQZPUCZFDPYBL-UHFFFAOYSA-N 1 0 199.382 4.125 10 30 AIEERO CCCCCCCC[C@H](C)[NH2+]CCC ZINC000109304239 573830242 /nfs/dbraw/zinc/83/02/42/573830242.db2.gz BVRPQFOYOFFILA-ZDUSSCGKSA-N 1 0 199.382 4.125 10 30 AIEERO CCCCCCCCCCC(C)(C)[NH3+] ZINC000109306750 171165419 /nfs/dbraw/zinc/16/54/19/171165419.db2.gz RCCCWFNRPFNELP-UHFFFAOYSA-N 1 0 199.382 4.255 10 30 AIEERO CCCCCCC[C@@]([NH3+])(CC)C(C)C ZINC000109306888 573828825 /nfs/dbraw/zinc/82/88/25/573828825.db2.gz MACCKYIIKVCUTO-ZDUSSCGKSA-N 1 0 199.382 4.110 10 30 AIEERO CCCCCCCCCCC[NH2+]CC ZINC000109319194 573825646 /nfs/dbraw/zinc/82/56/46/573825646.db2.gz LKVBHKWFYHKTSM-UHFFFAOYSA-N 1 0 199.382 4.127 10 30 AIEERO CCCCCCC[C@H]([NH3+])CCC(C)C ZINC000112894123 574043160 /nfs/dbraw/zinc/04/31/60/574043160.db2.gz NWHFZZCAGXSOES-ZDUSSCGKSA-N 1 0 199.382 4.110 10 30 AIEERO CCCCCCCCCC/C=C\C[NH3+] ZINC000118249078 572829876 /nfs/dbraw/zinc/82/98/76/572829876.db2.gz TWRJDFWOVPPPNC-QXMHVHEDSA-N 1 0 197.366 4.032 10 30 AIEERO CCCCCCCCCC/C=C/C[NH3+] ZINC000118249080 572829533 /nfs/dbraw/zinc/82/95/33/572829533.db2.gz TWRJDFWOVPPPNC-VAWYXSNFSA-N 1 0 197.366 4.032 10 30 AIEERO C=CCCC[C@@H]([NH3+])CCCCCCC ZINC000128835568 573145166 /nfs/dbraw/zinc/14/51/66/573145166.db2.gz QDUCFPDGUKFYEN-CYBMUJFWSA-N 1 0 197.366 4.031 10 30 AIEERO C=CCCC[C@H]([NH3+])CCCCCCC ZINC000128835729 573143119 /nfs/dbraw/zinc/14/31/19/573143119.db2.gz QDUCFPDGUKFYEN-ZDUSSCGKSA-N 1 0 197.366 4.031 10 30 AIEERO C=CCC[C@@H]([NH3+])CCCCCCCC ZINC000129095299 573229531 /nfs/dbraw/zinc/22/95/31/573229531.db2.gz AXEDXMUQJURFBL-CYBMUJFWSA-N 1 0 197.366 4.031 10 30 AIEERO C=CCC[C@H]([NH3+])CCCCCCCC ZINC000129095579 573225818 /nfs/dbraw/zinc/22/58/18/573225818.db2.gz AXEDXMUQJURFBL-ZDUSSCGKSA-N 1 0 197.366 4.031 10 30 AIEERO C=C(C)C[C@@H]([NH3+])CCCCCCCC ZINC000130945775 573716366 /nfs/dbraw/zinc/71/63/66/573716366.db2.gz CPJPYHYRRQLHLT-ZDUSSCGKSA-N 1 0 197.366 4.031 10 30 AIEERO C=C(C)C[C@H]([NH3+])CCCCCCCC ZINC000130945993 573715786 /nfs/dbraw/zinc/71/57/86/573715786.db2.gz CPJPYHYRRQLHLT-CYBMUJFWSA-N 1 0 197.366 4.031 10 30 AIEERO CCCCCCCC[C@H]([NH3+])C=C(C)C ZINC000131171668 573776191 /nfs/dbraw/zinc/77/61/91/573776191.db2.gz YVKWORDQGIZPKN-ZDUSSCGKSA-N 1 0 197.366 4.031 10 30 AIEERO CCCCCCCC[C@@H]([NH3+])C=C(C)C ZINC000131171881 573774778 /nfs/dbraw/zinc/77/47/78/573774778.db2.gz YVKWORDQGIZPKN-CYBMUJFWSA-N 1 0 197.366 4.031 10 30 AIEERO C=C(C)[C@H]([NH3+])CCCCCCCCC ZINC000131376341 573859766 /nfs/dbraw/zinc/85/97/66/573859766.db2.gz DHYBKVKOLLPFHC-CYBMUJFWSA-N 1 0 197.366 4.031 10 30 AIEERO C=C(CC)C[C@@H]([NH3+])CCCCCCC ZINC000131589751 573890256 /nfs/dbraw/zinc/89/02/56/573890256.db2.gz ZCJWATFXWGPBSC-ZDUSSCGKSA-N 1 0 197.366 4.031 10 30 AIEERO C=C(CC)C[C@H]([NH3+])CCCCCCC ZINC000131589963 573886583 /nfs/dbraw/zinc/88/65/83/573886583.db2.gz ZCJWATFXWGPBSC-CYBMUJFWSA-N 1 0 197.366 4.031 10 30 AIEERO CCCCCCCCC[C@@H](C)CC[NH3+] ZINC000138241335 573446804 /nfs/dbraw/zinc/44/68/04/573446804.db2.gz JZVPOMKURLKNKN-CYBMUJFWSA-N 1 0 199.382 4.112 10 30 AIEERO CCCCCCCCC[C@H](C)CC[NH3+] ZINC000138241451 573447920 /nfs/dbraw/zinc/44/79/20/573447920.db2.gz JZVPOMKURLKNKN-ZDUSSCGKSA-N 1 0 199.382 4.112 10 30 AIEERO CCCCCCC[C@@H](C)[C@H]([NH3+])CCC ZINC000211764710 573926160 /nfs/dbraw/zinc/92/61/60/573926160.db2.gz GGWCRUZTORWNCO-CHWSQXEVSA-N 1 0 199.382 4.110 10 30 AIEERO CCCCCCC[C@H](C)[C@H]([NH3+])CCC ZINC000211764792 573928580 /nfs/dbraw/zinc/92/85/80/573928580.db2.gz GGWCRUZTORWNCO-QWHCGFSZSA-N 1 0 199.382 4.110 10 30 AIEERO CCCCCCC[C@@H](C)[C@@H]([NH3+])CCC ZINC000211764862 573930378 /nfs/dbraw/zinc/93/03/78/573930378.db2.gz GGWCRUZTORWNCO-OLZOCXBDSA-N 1 0 199.382 4.110 10 30 AIEERO CCCCCCC[C@H](C)[C@@H]([NH3+])CCC ZINC000211764946 573929864 /nfs/dbraw/zinc/92/98/64/573929864.db2.gz GGWCRUZTORWNCO-STQMWFEESA-N 1 0 199.382 4.110 10 30 AIEERO C=CCCCCCCCC[C@H]([NH3+])CC ZINC000238288924 572530046 /nfs/dbraw/zinc/53/00/46/572530046.db2.gz PGBORZXBENJJGZ-CYBMUJFWSA-N 1 0 197.366 4.031 10 30 AIEERO CC/C(=[NH+]/C1CCCCC1)[C@@H](C)CC ZINC000256175516 573379471 /nfs/dbraw/zinc/37/94/71/573379471.db2.gz QFDMYAOBPJDHRC-IVPXEPLCSA-N 1 0 195.350 4.216 10 30 AIEERO CC/C(=[NH+]/C1CCCCC1)[C@H](C)CC ZINC000256175519 573380942 /nfs/dbraw/zinc/38/09/42/573380942.db2.gz QFDMYAOBPJDHRC-LYZGCBJASA-N 1 0 195.350 4.216 10 30 AIEERO CCC/C(=[NH+]/C1CCCCC1)C(C)C ZINC000256176991 573384964 /nfs/dbraw/zinc/38/49/64/573384964.db2.gz RMLUJMITFWBMHN-YPKPFQOOSA-N 1 0 195.350 4.216 10 30 AIEERO CCCCCCC/C=C(\C)CCC[NH3+] ZINC000308540286 573283499 /nfs/dbraw/zinc/28/34/99/573283499.db2.gz NOCMUKLDPUSYEC-JLHYYAGUSA-N 1 0 197.366 4.032 10 30 AIEERO CCCCCCC/C=C(/C)CCC[NH3+] ZINC000308540288 573284083 /nfs/dbraw/zinc/28/40/83/573284083.db2.gz NOCMUKLDPUSYEC-RAXLEYEMSA-N 1 0 197.366 4.032 10 30 AIEERO CCCCCCC#C[PH+](CC)CC ZINC000584601734 346721101 /nfs/dbraw/zinc/72/11/01/346721101.db2.gz BLQZQUITRGPHBU-UHFFFAOYSA-N 1 0 198.290 4.439 10 30 AIEERO CCCCCCC#C[P@H+](C)C(C)C ZINC000584606129 346722919 /nfs/dbraw/zinc/72/29/19/346722919.db2.gz FEHZPSOFTFGDTC-UHFFFAOYSA-N 1 0 198.290 4.438 10 30 AIEERO C=C[P@@H+](CCC(=C)C)C(C)(C)C ZINC000584610468 346727097 /nfs/dbraw/zinc/72/70/97/346727097.db2.gz SBAIMNZUMZZERV-UHFFFAOYSA-N 1 0 184.263 4.377 10 30 AIEERO