smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(COc2cccc(C[NH2+]CCCc3[nH]c4ccccc4[nH+]3)c2)cc1 ZINC000113407284 206090693 /nfs/dbraw/zinc/09/06/93/206090693.db2.gz QOCPMIHMTCZWNE-UHFFFAOYSA-N 2 2 371.484 4.864 20 0 FJADLP C[N@H+](Cc1ccncc1)C1CC2(C1)CCN(c1[nH+]ccc3ccccc31)CC2 ZINC001164792194 721491266 /nfs/dbraw/zinc/49/12/66/721491266.db2.gz HZVDYSKJZVCQFD-UHFFFAOYSA-N 2 2 372.516 4.511 20 0 FJADLP C[N@@H+](Cc1ccncc1)C1CC2(C1)CCN(c1[nH+]ccc3ccccc31)CC2 ZINC001164792194 721491269 /nfs/dbraw/zinc/49/12/69/721491269.db2.gz HZVDYSKJZVCQFD-UHFFFAOYSA-N 2 2 372.516 4.511 20 0 FJADLP Cc1[nH+]c2ccccc2n1CC[NH2+][C@@H](C)c1ccc(Br)s1 ZINC000038002081 211343560 /nfs/dbraw/zinc/34/35/60/211343560.db2.gz UIPZADSPCLXOKE-NSHDSACASA-N 2 2 364.312 4.520 20 0 FJADLP Cc1cc2c(cc1C)[C@@H]([NH2+]Cc1cccc(Cn3cc[nH+]c3)c1)CCS2 ZINC000186987364 568037727 /nfs/dbraw/zinc/03/77/27/568037727.db2.gz SWAGTHGMRNFWGY-NRFANRHFSA-N 2 2 363.530 4.875 20 0 FJADLP Cc1cc2c(cc1C)[C@H]([NH2+]Cc1ccc(Cn3cc[nH+]c3)cc1)CCS2 ZINC000186992057 568040009 /nfs/dbraw/zinc/04/00/09/568040009.db2.gz CMUWAHZMYZNRAY-OAQYLSRUSA-N 2 2 363.530 4.875 20 0 FJADLP C[C@@H]([NH3+])[C@H]1CCC[N@H+](Cc2nc(-c3cc(Cl)ccc3Cl)cs2)C1 ZINC000563130465 568262245 /nfs/dbraw/zinc/26/22/45/568262245.db2.gz OWKJOAOLSNSPQM-NEPJUHHUSA-N 2 2 370.349 4.676 20 0 FJADLP C[C@@H]([NH3+])[C@H]1CCC[N@@H+](Cc2nc(-c3cc(Cl)ccc3Cl)cs2)C1 ZINC000563130465 568262246 /nfs/dbraw/zinc/26/22/46/568262246.db2.gz OWKJOAOLSNSPQM-NEPJUHHUSA-N 2 2 370.349 4.676 20 0 FJADLP Cc1cccn2cc(COc3ccc(C[NH2+]Cc4ccsc4)cc3)[nH+]c12 ZINC000063313242 567972887 /nfs/dbraw/zinc/97/28/87/567972887.db2.gz GSYXPPJQTSASPY-UHFFFAOYSA-N 2 2 363.486 4.573 20 0 FJADLP C[C@H]([NH2+]C1CCN(c2cccc[nH+]2)CC1)c1ccc(Cl)cc1Cl ZINC000121369040 568060874 /nfs/dbraw/zinc/06/08/74/568060874.db2.gz GSJBBVONXIAFQY-ZDUSSCGKSA-N 2 2 350.293 4.708 20 0 FJADLP C[C@@H]([NH2+]C1CCN(c2cccc[nH+]2)CC1)c1ccc(Cl)cc1Cl ZINC000121369222 568060897 /nfs/dbraw/zinc/06/08/97/568060897.db2.gz GSJBBVONXIAFQY-CYBMUJFWSA-N 2 2 350.293 4.708 20 0 FJADLP C[N@H+](Cc1ccncc1)C1CC2(C1)CCN(c1cc3ccccc3c[nH+]1)CC2 ZINC001164793766 721491841 /nfs/dbraw/zinc/49/18/41/721491841.db2.gz VQVWCGBDRKMOST-UHFFFAOYSA-N 2 2 372.516 4.511 20 0 FJADLP C[N@@H+](Cc1ccncc1)C1CC2(C1)CCN(c1cc3ccccc3c[nH+]1)CC2 ZINC001164793766 721491842 /nfs/dbraw/zinc/49/18/42/721491842.db2.gz VQVWCGBDRKMOST-UHFFFAOYSA-N 2 2 372.516 4.511 20 0 FJADLP C[C@@H]([NH3+])[C@@H]1CCC[N@H+](Cc2nc(-c3cc(Cl)ccc3Cl)cs2)C1 ZINC000563130468 568262169 /nfs/dbraw/zinc/26/21/69/568262169.db2.gz OWKJOAOLSNSPQM-VXGBXAGGSA-N 2 2 370.349 4.676 20 0 FJADLP C[C@@H]([NH3+])[C@@H]1CCC[N@@H+](Cc2nc(-c3cc(Cl)ccc3Cl)cs2)C1 ZINC000563130468 568262170 /nfs/dbraw/zinc/26/21/70/568262170.db2.gz OWKJOAOLSNSPQM-VXGBXAGGSA-N 2 2 370.349 4.676 20 0 FJADLP Clc1ccc(C[NH+]2CCC([NH2+]Cc3ccc4ncccc4c3)CC2)cc1 ZINC000066403522 568067019 /nfs/dbraw/zinc/06/70/19/568067019.db2.gz UQGHJLUDIPDWPQ-UHFFFAOYSA-N 2 2 365.908 4.642 20 0 FJADLP COc1ccc([C@@H](C[NH2+]C/C(C)=C/c2ccccc2)[NH+]2CCCC2)cc1 ZINC000303182779 568256174 /nfs/dbraw/zinc/25/61/74/568256174.db2.gz TXXSHZSRUMNMDM-WNLUNTPQSA-N 2 2 350.506 4.525 20 0 FJADLP Cc1c(F)cccc1-c1ccc(C[NH2+]Cc2ccccc2-n2cc[nH+]c2)o1 ZINC000604415198 568280305 /nfs/dbraw/zinc/28/03/05/568280305.db2.gz DGNAPVUFMKVGIN-UHFFFAOYSA-N 2 2 361.420 4.870 20 0 FJADLP Cc1ccc(C[NH2+]C[C@@H]2CCC[N@@H+](C)[C@H]2c2ccc(C(F)(F)F)cc2)o1 ZINC000522756444 568040665 /nfs/dbraw/zinc/04/06/65/568040665.db2.gz VSPVIQLUNQGZFV-LPHOPBHVSA-N 2 2 366.427 4.780 20 0 FJADLP Cc1ccc(C[NH2+]C[C@@H]2CCC[N@H+](C)[C@H]2c2ccc(C(F)(F)F)cc2)o1 ZINC000522756444 568040667 /nfs/dbraw/zinc/04/06/67/568040667.db2.gz VSPVIQLUNQGZFV-LPHOPBHVSA-N 2 2 366.427 4.780 20 0 FJADLP Cc1nc(C[N@H+]2CCCC23CCN(c2ccc(C(C)C)c[nH+]2)CC3)cs1 ZINC001164692763 719809899 /nfs/dbraw/zinc/80/98/99/719809899.db2.gz MJDFGVCSURHEGG-UHFFFAOYSA-N 2 2 370.566 4.605 20 0 FJADLP Cc1nc(C[N@@H+]2CCCC23CCN(c2ccc(C(C)C)c[nH+]2)CC3)cs1 ZINC001164692763 719809900 /nfs/dbraw/zinc/80/99/00/719809900.db2.gz MJDFGVCSURHEGG-UHFFFAOYSA-N 2 2 370.566 4.605 20 0 FJADLP CC[NH+](CC)C1CCN(c2cc(SCc3ccccc3)cc[nH+]2)CC1 ZINC001165053759 722006335 /nfs/dbraw/zinc/00/63/35/722006335.db2.gz FNFDQBUOXOJTRW-UHFFFAOYSA-N 2 2 355.551 4.685 20 0 FJADLP Cc1[nH+]c2ccccc2n1CC[NH2+][C@H](C)c1ccc(Br)s1 ZINC000038002082 211343444 /nfs/dbraw/zinc/34/34/44/211343444.db2.gz UIPZADSPCLXOKE-LLVKDONJSA-N 2 2 364.312 4.520 20 0 FJADLP Cc1ccc(C[NH2+]C[C@H]2CCC[N@@H+](C)[C@H]2c2ccc(C(F)(F)F)cc2)o1 ZINC000522756443 568040703 /nfs/dbraw/zinc/04/07/03/568040703.db2.gz VSPVIQLUNQGZFV-APWZRJJASA-N 2 2 366.427 4.780 20 0 FJADLP Cc1ccc(C[NH2+]C[C@H]2CCC[N@H+](C)[C@H]2c2ccc(C(F)(F)F)cc2)o1 ZINC000522756443 568040704 /nfs/dbraw/zinc/04/07/04/568040704.db2.gz VSPVIQLUNQGZFV-APWZRJJASA-N 2 2 366.427 4.780 20 0 FJADLP C[C@H]([NH3+])[C@H]1CCC[N@H+](Cc2nc(-c3cc(Cl)ccc3Cl)cs2)C1 ZINC000563130467 568262202 /nfs/dbraw/zinc/26/22/02/568262202.db2.gz OWKJOAOLSNSPQM-RYUDHWBXSA-N 2 2 370.349 4.676 20 0 FJADLP C[C@H]([NH3+])[C@H]1CCC[N@@H+](Cc2nc(-c3cc(Cl)ccc3Cl)cs2)C1 ZINC000563130467 568262203 /nfs/dbraw/zinc/26/22/03/568262203.db2.gz OWKJOAOLSNSPQM-RYUDHWBXSA-N 2 2 370.349 4.676 20 0 FJADLP Cc1[nH+]c2ccccc2n1CC[NH2+]Cc1ccc(-c2ccc(F)cc2C)o1 ZINC000604414718 568279456 /nfs/dbraw/zinc/27/94/56/568279456.db2.gz OXDPJGIHDVWZCK-UHFFFAOYSA-N 2 2 363.436 4.842 20 0 FJADLP COc1ccc([C@H](C[NH2+]C/C(C)=C/c2ccccc2)[NH+]2CCCC2)cc1 ZINC000303182777 568256182 /nfs/dbraw/zinc/25/61/82/568256182.db2.gz TXXSHZSRUMNMDM-BBIZSYTBSA-N 2 2 350.506 4.525 20 0 FJADLP Cc1[nH+]c2ccccc2n1CC[NH2+]Cc1ccc(-c2cccc(F)c2C)o1 ZINC000604414688 568279583 /nfs/dbraw/zinc/27/95/83/568279583.db2.gz MOYPPWFDEOZMKO-UHFFFAOYSA-N 2 2 363.436 4.842 20 0 FJADLP Cc1cc(F)ccc1-c1ccc(C[NH2+]CCCc2[nH]c3ccccc3[nH+]2)o1 ZINC000604415439 568280830 /nfs/dbraw/zinc/28/08/30/568280830.db2.gz KATWINHKWNQZLV-UHFFFAOYSA-N 2 2 363.436 4.993 20 0 FJADLP CC(C)([NH2+]Cc1ccc(-n2cc[nH+]c2)cc1)c1ccc(Br)cc1 ZINC000319758053 568476465 /nfs/dbraw/zinc/47/64/65/568476465.db2.gz JWDKNPTYRBZLQZ-UHFFFAOYSA-N 2 2 370.294 4.660 20 0 FJADLP Cc1cc2c(cc1C)[C@@H]([NH2+]Cc1ccc(Cn3cc[nH+]c3)cc1)CCS2 ZINC000186992042 568040041 /nfs/dbraw/zinc/04/00/41/568040041.db2.gz CMUWAHZMYZNRAY-NRFANRHFSA-N 2 2 363.530 4.875 20 0 FJADLP C[C@H]([NH3+])[C@@H]1CCC[N@H+](Cc2nc(-c3cc(Cl)ccc3Cl)cs2)C1 ZINC000563130466 568262191 /nfs/dbraw/zinc/26/21/91/568262191.db2.gz OWKJOAOLSNSPQM-NWDGAFQWSA-N 2 2 370.349 4.676 20 0 FJADLP C[C@H]([NH3+])[C@@H]1CCC[N@@H+](Cc2nc(-c3cc(Cl)ccc3Cl)cs2)C1 ZINC000563130466 568262192 /nfs/dbraw/zinc/26/21/92/568262192.db2.gz OWKJOAOLSNSPQM-NWDGAFQWSA-N 2 2 370.349 4.676 20 0 FJADLP Cc1cc2c(cc1C)[C@H]([NH2+]Cc1cccc(Cn3cc[nH+]c3)c1)CCS2 ZINC000186987385 568037766 /nfs/dbraw/zinc/03/77/66/568037766.db2.gz SWAGTHGMRNFWGY-OAQYLSRUSA-N 2 2 363.530 4.875 20 0 FJADLP Cc1c(F)cccc1-c1ccc(C[NH2+]Cc2cccc(-n3cc[nH+]c3)c2)o1 ZINC000604419848 568276584 /nfs/dbraw/zinc/27/65/84/568276584.db2.gz ZGHBCOQGXRHGFT-UHFFFAOYSA-N 2 2 361.420 4.870 20 0 FJADLP Fc1cccc(F)c1-c1ccc(C[NH2+]CCCc2[nH]c3ccccc3[nH+]2)o1 ZINC000604415444 568280841 /nfs/dbraw/zinc/28/08/41/568280841.db2.gz KPBKDBGQOOSXQJ-UHFFFAOYSA-N 2 2 367.399 4.824 20 0 FJADLP c1ccc(COc2ccc(C[NH+]3CCC([NH+]4CCCCC4)CC3)cc2)cc1 ZINC000034081702 568572382 /nfs/dbraw/zinc/57/23/82/568572382.db2.gz WFEBADQJUBDFFL-UHFFFAOYSA-N 2 2 364.533 4.716 20 0 FJADLP Cc1c(F)cccc1-c1ccc(C[NH2+]CCCc2[nH]c3ccccc3[nH+]2)o1 ZINC000604415382 568280739 /nfs/dbraw/zinc/28/07/39/568280739.db2.gz BVABOOWUPINJKO-UHFFFAOYSA-N 2 2 363.436 4.993 20 0 FJADLP CCOc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccccc1F ZINC000071810651 568302871 /nfs/dbraw/zinc/30/28/71/568302871.db2.gz IUMATJJSBQCVLG-UHFFFAOYSA-N 2 2 367.468 4.513 20 0 FJADLP CCOc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccccc1F ZINC000071810651 568302872 /nfs/dbraw/zinc/30/28/72/568302872.db2.gz IUMATJJSBQCVLG-UHFFFAOYSA-N 2 2 367.468 4.513 20 0 FJADLP CCOc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1cccc(F)c1 ZINC000071810654 568302892 /nfs/dbraw/zinc/30/28/92/568302892.db2.gz AOBVBOANYOTGPK-UHFFFAOYSA-N 2 2 367.468 4.513 20 0 FJADLP CCOc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1cccc(F)c1 ZINC000071810654 568302893 /nfs/dbraw/zinc/30/28/93/568302893.db2.gz AOBVBOANYOTGPK-UHFFFAOYSA-N 2 2 367.468 4.513 20 0 FJADLP Cc1ccn2cc(CNc3cc[nH+]c4cc(Br)ccc34)[nH+]c2c1 ZINC000604758661 568360161 /nfs/dbraw/zinc/36/01/61/568360161.db2.gz PUKQEMZPPWIHGM-UHFFFAOYSA-N 2 2 367.250 4.566 20 0 FJADLP O=C(Nc1ccc(C[NH+]2CCCCCC2)cc1)c1cccc(-n2cc[nH+]c2)c1 ZINC000605124434 568579043 /nfs/dbraw/zinc/57/90/43/568579043.db2.gz NOKFESSGTIFUES-UHFFFAOYSA-N 2 2 374.488 4.501 20 0 FJADLP