smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(Cc1ccc(F)cc1)C[C@]1(O)CCCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000257320063 206177758 /nfs/dbraw/zinc/17/77/58/206177758.db2.gz VVEHBDKCURDSFH-NRFANRHFSA-N 1 3 377.504 2.001 40 0 GEABHO CC1CCN(CC(=O)N2CC[C@@H](c3nn(CC[NH+](C)C)c4ncccc34)C2)CC1 ZINC000019496852 570990004 /nfs/dbraw/zinc/99/00/04/570990004.db2.gz MMGNVCDHQCMHFJ-GOSISDBHSA-N 1 3 398.555 2.041 40 0 GEABHO COc1ccc(OC)c(CN2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)c1 ZINC000019551423 571001003 /nfs/dbraw/zinc/00/10/03/571001003.db2.gz LJEQIUKSHXBMGX-HNNXBMFYSA-N 1 3 381.480 2.397 40 0 GEABHO CN(Cc1ccc(F)cc1)C[C@@]1(O)CCCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000257320064 206177916 /nfs/dbraw/zinc/17/79/16/206177916.db2.gz VVEHBDKCURDSFH-OAQYLSRUSA-N 1 3 377.504 2.001 40 0 GEABHO CC1CCN(CC(=O)N2CC[C@H](c3nn(CC[NH+](C)C)c4ncccc34)C2)CC1 ZINC000019496853 204645218 /nfs/dbraw/zinc/64/52/18/204645218.db2.gz MMGNVCDHQCMHFJ-SFHVURJKSA-N 1 3 398.555 2.041 40 0 GEABHO C[C@@H]1CCCCN1CC(=O)N1CC[C@H](c2nn(CC[NH+](C)C)c3ncccc23)C1 ZINC000072397285 205343361 /nfs/dbraw/zinc/34/33/61/205343361.db2.gz ZCPZZEOIBNZWNB-MSOLQXFVSA-N 1 3 398.555 2.183 40 0 GEABHO C[NH+](C)CCOc1ccccc1CN1CC[C@@H](c2nnc(-c3cnccn3)o2)C1 ZINC000019583011 571014300 /nfs/dbraw/zinc/01/43/00/571014300.db2.gz PHMSCAHQIIFZQL-QGZVFWFLSA-N 1 3 394.479 2.457 40 0 GEABHO CN(C)CCOc1ccccc1C[N@@H+]1CC[C@@H](c2nnc(-c3cnccn3)o2)C1 ZINC000019583011 571014302 /nfs/dbraw/zinc/01/43/02/571014302.db2.gz PHMSCAHQIIFZQL-QGZVFWFLSA-N 1 3 394.479 2.457 40 0 GEABHO CN(C)CCOc1ccccc1C[N@H+]1CC[C@@H](c2nnc(-c3cnccn3)o2)C1 ZINC000019583011 571014306 /nfs/dbraw/zinc/01/43/06/571014306.db2.gz PHMSCAHQIIFZQL-QGZVFWFLSA-N 1 3 394.479 2.457 40 0 GEABHO COc1cc(CN2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)cc(OC)c1 ZINC000019595076 571021018 /nfs/dbraw/zinc/02/10/18/571021018.db2.gz ONJNTSDCHVOELZ-INIZCTEOSA-N 1 3 381.480 2.397 40 0 GEABHO CCCN1CCC[C@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699947 571031067 /nfs/dbraw/zinc/03/10/67/571031067.db2.gz HWVYKHFVBSKKGX-FQEVSTJZSA-N 1 3 398.551 2.490 40 0 GEABHO C[C@H]1CCCCN1CC(=O)N1CC[C@H](c2nn(CC[NH+](C)C)c3ncccc23)C1 ZINC000072397286 205342905 /nfs/dbraw/zinc/34/29/05/205342905.db2.gz ZCPZZEOIBNZWNB-ROUUACIJSA-N 1 3 398.555 2.183 40 0 GEABHO C[N@@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000019080877 207103310 /nfs/dbraw/zinc/10/33/10/207103310.db2.gz MWJCOWSSZNIXAA-MAUKXSAKSA-N 1 3 390.503 2.060 40 0 GEABHO C[N@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000019080877 207103313 /nfs/dbraw/zinc/10/33/13/207103313.db2.gz MWJCOWSSZNIXAA-MAUKXSAKSA-N 1 3 390.503 2.060 40 0 GEABHO COCC[N@@H+]1C[C@@H](COC)C2(C1)CCN(Cc1ccc3c(c1)OCO3)CC2 ZINC000247846909 209027531 /nfs/dbraw/zinc/02/75/31/209027531.db2.gz NCYACKIOOXCDRJ-SFHVURJKSA-N 1 3 376.497 2.222 40 0 GEABHO COCC[N@H+]1C[C@@H](COC)C2(C1)CCN(Cc1ccc3c(c1)OCO3)CC2 ZINC000247846909 209027536 /nfs/dbraw/zinc/02/75/36/209027536.db2.gz NCYACKIOOXCDRJ-SFHVURJKSA-N 1 3 376.497 2.222 40 0 GEABHO CN(C)CCNC(=O)c1ccc2nnc([C@H]3CC[N@H+](Cc4ccccc4)C3)n2c1 ZINC000096156145 208278110 /nfs/dbraw/zinc/27/81/10/208278110.db2.gz DWKNCPKBIYYMIN-SFHVURJKSA-N 1 3 392.507 2.010 40 0 GEABHO CN(C)CCNC(=O)c1ccc2nnc([C@H]3CC[N@@H+](Cc4ccccc4)C3)n2c1 ZINC000096156145 208278114 /nfs/dbraw/zinc/27/81/14/208278114.db2.gz DWKNCPKBIYYMIN-SFHVURJKSA-N 1 3 392.507 2.010 40 0 GEABHO CN(C)CCOc1ccc(C[N@@H+]2CC[C@@H](c3nnc(-c4cnccn4)o3)C2)cc1 ZINC000019582983 207139377 /nfs/dbraw/zinc/13/93/77/207139377.db2.gz XSWZBFAOBYXBKS-QGZVFWFLSA-N 1 3 394.479 2.457 40 0 GEABHO CN(C)CCOc1ccc(C[N@H+]2CC[C@@H](c3nnc(-c4cnccn4)o3)C2)cc1 ZINC000019582983 207139379 /nfs/dbraw/zinc/13/93/79/207139379.db2.gz XSWZBFAOBYXBKS-QGZVFWFLSA-N 1 3 394.479 2.457 40 0 GEABHO COc1ccc(OC)c(CN2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)c1 ZINC000019551421 207132891 /nfs/dbraw/zinc/13/28/91/207132891.db2.gz LJEQIUKSHXBMGX-OAHLLOKOSA-N 1 3 381.480 2.397 40 0 GEABHO COc1cccc(OC)c1CN1CC[C@H](c2nn(CC[NH3+])c3ncccc23)C1 ZINC000019566999 207135715 /nfs/dbraw/zinc/13/57/15/207135715.db2.gz IFNVNZVWBYJANG-HNNXBMFYSA-N 1 3 381.480 2.397 40 0 GEABHO COc1cccc(CN2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)c1OC ZINC000019567608 207136601 /nfs/dbraw/zinc/13/66/01/207136601.db2.gz HBRVXJXWCHKKBZ-HNNXBMFYSA-N 1 3 381.480 2.397 40 0 GEABHO CN(C)CCOc1ccc(C[N@@H+]2CC[C@H](c3nnc(-c4cnccn4)o3)C2)cc1 ZINC000019582986 207139912 /nfs/dbraw/zinc/13/99/12/207139912.db2.gz XSWZBFAOBYXBKS-KRWDZBQOSA-N 1 3 394.479 2.457 40 0 GEABHO CN(C)CCOc1ccc(C[N@H+]2CC[C@H](c3nnc(-c4cnccn4)o3)C2)cc1 ZINC000019582986 207139917 /nfs/dbraw/zinc/13/99/17/207139917.db2.gz XSWZBFAOBYXBKS-KRWDZBQOSA-N 1 3 394.479 2.457 40 0 GEABHO CN(C)CCNC(=O)c1ccc2nnc([C@@H]3CC[N@H+](Cc4ccccc4)C3)n2c1 ZINC000096156144 208279442 /nfs/dbraw/zinc/27/94/42/208279442.db2.gz DWKNCPKBIYYMIN-GOSISDBHSA-N 1 3 392.507 2.010 40 0 GEABHO CN(C)CCNC(=O)c1ccc2nnc([C@@H]3CC[N@@H+](Cc4ccccc4)C3)n2c1 ZINC000096156144 208279447 /nfs/dbraw/zinc/27/94/47/208279447.db2.gz DWKNCPKBIYYMIN-GOSISDBHSA-N 1 3 392.507 2.010 40 0 GEABHO CCOC(=O)[C@@]12C[N@H+](CCN(C)C)C[C@@H]1CN(Cc1ccsc1)CCC2 ZINC000096055935 211299388 /nfs/dbraw/zinc/29/93/88/211299388.db2.gz AWJFKFJZUZSBFE-ICSRJNTNSA-N 1 3 379.570 2.387 40 0 GEABHO CCOC(=O)[C@@]12C[N@@H+](CCN(C)C)C[C@@H]1CN(Cc1ccsc1)CCC2 ZINC000096055935 211299391 /nfs/dbraw/zinc/29/93/91/211299391.db2.gz AWJFKFJZUZSBFE-ICSRJNTNSA-N 1 3 379.570 2.387 40 0 GEABHO CCN1CCC[C@@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699974 210282632 /nfs/dbraw/zinc/28/26/32/210282632.db2.gz LQYQLCLMLUHWQB-LJQANCHMSA-N 1 3 384.524 2.100 40 0 GEABHO COc1cccc(CN2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)c1OC ZINC000019567605 210264991 /nfs/dbraw/zinc/26/49/91/210264991.db2.gz HBRVXJXWCHKKBZ-OAHLLOKOSA-N 1 3 381.480 2.397 40 0 GEABHO C[NH+]1CCC(NC[C@H]2O[C@H](Cc3cc(-c4ccccc4)on3)CC[C@@H]2O)CC1 ZINC000077262884 560046539 /nfs/dbraw/zinc/04/65/39/560046539.db2.gz LVPLJXOBCVXANF-JAXLGGSGSA-N 1 3 385.508 2.476 40 0 biogenic,in-vitro GEABHO COCC[N@@H+]1C[C@H](COC)C2(C1)CCN(Cc1ccc3c(c1)OCO3)CC2 ZINC000247846907 570716760 /nfs/dbraw/zinc/71/67/60/570716760.db2.gz NCYACKIOOXCDRJ-GOSISDBHSA-N 1 3 376.497 2.222 40 0 GEABHO COCC[N@H+]1C[C@H](COC)C2(C1)CCN(Cc1ccc3c(c1)OCO3)CC2 ZINC000247846907 570716762 /nfs/dbraw/zinc/71/67/62/570716762.db2.gz NCYACKIOOXCDRJ-GOSISDBHSA-N 1 3 376.497 2.222 40 0 GEABHO CCOC(=O)[C@@]12C[N@H+](CCN(C)C)C[C@@H]1CN(Cc1cccs1)CCC2 ZINC000096055933 211298651 /nfs/dbraw/zinc/29/86/51/211298651.db2.gz PFWALMDWUUXECK-PXNSSMCTSA-N 1 3 379.570 2.387 40 0 GEABHO CCOC(=O)[C@@]12C[N@@H+](CCN(C)C)C[C@@H]1CN(Cc1cccs1)CCC2 ZINC000096055933 211298656 /nfs/dbraw/zinc/29/86/56/211298656.db2.gz PFWALMDWUUXECK-PXNSSMCTSA-N 1 3 379.570 2.387 40 0 GEABHO CCCN1CCC[C@@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699946 210282331 /nfs/dbraw/zinc/28/23/31/210282331.db2.gz HWVYKHFVBSKKGX-HXUWFJFHSA-N 1 3 398.551 2.490 40 0 GEABHO C[N@@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000036734299 570568147 /nfs/dbraw/zinc/56/81/47/570568147.db2.gz MWJCOWSSZNIXAA-YJBOKZPZSA-N 1 3 390.503 2.060 40 0 GEABHO C[N@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000036734299 570568148 /nfs/dbraw/zinc/56/81/48/570568148.db2.gz MWJCOWSSZNIXAA-YJBOKZPZSA-N 1 3 390.503 2.060 40 0 GEABHO O[C@H]1CC[C@@H](Cc2cc(-c3ccc(F)cc3)on2)O[C@@H]1C[NH2+]C1CCNCC1 ZINC000077262563 560046558 /nfs/dbraw/zinc/04/65/58/560046558.db2.gz MHAOBVGBIOTXFM-IRFCIJBXSA-N 1 3 389.471 2.273 40 0 biogenic,in-vitro GEABHO C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000036734301 570568119 /nfs/dbraw/zinc/56/81/19/570568119.db2.gz MWJCOWSSZNIXAA-QAPCUYQASA-N 1 3 390.503 2.060 40 0 GEABHO C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000036734301 570568120 /nfs/dbraw/zinc/56/81/20/570568120.db2.gz MWJCOWSSZNIXAA-QAPCUYQASA-N 1 3 390.503 2.060 40 0 GEABHO OC[C@@H]1[C@H](O)[C@@H](c2ccccc2)CN1Cc1cccc(OCC[NH+]2CCCC2)c1 ZINC000585292562 570261833 /nfs/dbraw/zinc/26/18/33/570261833.db2.gz KNOFYCJHSLRMEB-WXFUMESZSA-N 1 3 396.531 2.482 40 0 GEABHO CCN1CCC[C@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699975 571031037 /nfs/dbraw/zinc/03/10/37/571031037.db2.gz LQYQLCLMLUHWQB-IBGZPJMESA-N 1 3 384.524 2.100 40 0 GEABHO CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1cnn(C)c1)CC3 ZINC000097952837 570261517 /nfs/dbraw/zinc/26/15/17/570261517.db2.gz QVVGJRVCMQIZMD-NZQKXSOJSA-N 1 3 399.583 2.357 40 0 GEABHO CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1cnn(C)c1)CC3 ZINC000097952837 570261518 /nfs/dbraw/zinc/26/15/18/570261518.db2.gz QVVGJRVCMQIZMD-NZQKXSOJSA-N 1 3 399.583 2.357 40 0 GEABHO COc1cccc([C@@H]2C[NH2+]C[C@H]2c2cc(=O)[n-]c(NCC(C)(C)C[NH+](C)C)n2)c1 ZINC000019085013 221396667 /nfs/dbraw/zinc/39/66/67/221396667.db2.gz KJUBMASUXPKTSD-ZWKOTPCHSA-N 1 3 399.539 2.249 40 0 GEABHO COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)CN)C[C@@H]32)cc1 ZINC000585172763 570997751 /nfs/dbraw/zinc/99/77/51/570997751.db2.gz OZZOAATVONKMSA-YPAWHYETSA-N 1 3 379.504 2.470 40 0 GEABHO COc1ccc([C@H]2C[N@@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)CN)C[C@@H]32)cc1 ZINC000585172763 570997753 /nfs/dbraw/zinc/99/77/53/570997753.db2.gz OZZOAATVONKMSA-YPAWHYETSA-N 1 3 379.504 2.470 40 0 GEABHO CCOCc1cc(CN2CCC(c3nnc4n3CC[NH2+]CC4)CC2)ccc1OC ZINC000019709416 571034129 /nfs/dbraw/zinc/03/41/29/571034129.db2.gz VAYMTMGQJPJBQP-UHFFFAOYSA-N 1 3 399.539 2.349 40 0 GEABHO C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000019080879 221396582 /nfs/dbraw/zinc/39/65/82/221396582.db2.gz MWJCOWSSZNIXAA-CRAIPNDOSA-N 1 3 390.503 2.060 40 0 GEABHO C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)C(C)(C)N)CC1 ZINC000019080879 221396583 /nfs/dbraw/zinc/39/65/83/221396583.db2.gz MWJCOWSSZNIXAA-CRAIPNDOSA-N 1 3 390.503 2.060 40 0 GEABHO C[NH+](C)CCOc1ccccc1CN1CC[C@H](c2nnc(-c3cnccn3)o2)C1 ZINC000019583014 571014114 /nfs/dbraw/zinc/01/41/14/571014114.db2.gz PHMSCAHQIIFZQL-KRWDZBQOSA-N 1 3 394.479 2.457 40 0 GEABHO CN(C)CCOc1ccccc1C[N@@H+]1CC[C@H](c2nnc(-c3cnccn3)o2)C1 ZINC000019583014 571014117 /nfs/dbraw/zinc/01/41/17/571014117.db2.gz PHMSCAHQIIFZQL-KRWDZBQOSA-N 1 3 394.479 2.457 40 0 GEABHO CN(C)CCOc1ccccc1C[N@H+]1CC[C@H](c2nnc(-c3cnccn3)o2)C1 ZINC000019583014 571014123 /nfs/dbraw/zinc/01/41/23/571014123.db2.gz PHMSCAHQIIFZQL-KRWDZBQOSA-N 1 3 394.479 2.457 40 0 GEABHO C[NH+](C)CCOc1cccc(CN2C[C@H](c3ccc(F)cc3)[C@@H](O)[C@H]2CO)c1 ZINC000585292353 570261549 /nfs/dbraw/zinc/26/15/49/570261549.db2.gz HWVACDVYYVXVQB-YPAWHYETSA-N 1 3 388.483 2.087 40 0 GEABHO COc1cccc(OC)c1CN1CC[C@@H](c2nn(CC[NH3+])c3ncccc23)C1 ZINC000019566996 571008209 /nfs/dbraw/zinc/00/82/09/571008209.db2.gz IFNVNZVWBYJANG-OAHLLOKOSA-N 1 3 381.480 2.397 40 0 GEABHO COc1cc(CN2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)cc(OC)c1 ZINC000019595074 571020890 /nfs/dbraw/zinc/02/08/90/571020890.db2.gz ONJNTSDCHVOELZ-MRXNPFEDSA-N 1 3 381.480 2.397 40 0 GEABHO