smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000102520564 130173083 /nfs/dbraw/zinc/17/30/83/130173083.db2.gz FAUUSPOFKRQHOJ-MYXKAAJQSA-N 0 1 462.546 3.395 10 30 JGEEMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102535104 130189734 /nfs/dbraw/zinc/18/97/34/130189734.db2.gz AIOUCPAKLXVZIR-UGUGFTGJSA-N 0 1 468.550 3.476 10 30 JGEEMN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000102530085 130183674 /nfs/dbraw/zinc/18/36/74/130183674.db2.gz DLIRVDFHEJHZDW-BKFNZJSOSA-N 0 1 492.572 3.163 10 30 JGEEMN COc1ccccc1[C@@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCN(C)C ZINC000102527336 130179498 /nfs/dbraw/zinc/17/94/98/130179498.db2.gz SPIHLWIPOAMLOR-UGUGFTGJSA-N 0 1 460.534 3.173 10 30 JGEEMN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)CCc3nc4ccc(F)cc4[nH]3)CC2)C1=O ZINC000020211854 555704693 /nfs/dbraw/zinc/70/46/93/555704693.db2.gz WUPPYNKSFHTVIP-XMMPIXPASA-N 0 1 455.534 3.150 10 30 JGEEMN NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)cc1 ZINC000096336825 130073577 /nfs/dbraw/zinc/07/35/77/130073577.db2.gz FQBPYXZGPLGKRJ-FQEVSTJZSA-N 0 1 452.463 3.256 10 30 JGEEMN CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(C(=O)OC)cc2)c1 ZINC000006173355 194416639 /nfs/dbraw/zinc/41/66/39/194416639.db2.gz YVOXJUJCHARNBE-HYARGMPZSA-N 0 1 473.580 3.307 10 30 JGEEMN COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1OC ZINC000102513102 130166772 /nfs/dbraw/zinc/16/67/72/130166772.db2.gz HTYJWCYBRGFZCE-UGUGFTGJSA-N 0 1 490.560 3.181 10 30 JGEEMN COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000102536040 130190627 /nfs/dbraw/zinc/19/06/27/130190627.db2.gz SKNJMVRUSLVDRL-MYXKAAJQSA-N 0 1 490.560 3.181 10 30 JGEEMN COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000102536049 130190551 /nfs/dbraw/zinc/19/05/51/130190551.db2.gz SKNJMVRUSLVDRL-QQYUXEJHSA-N 0 1 490.560 3.181 10 30 JGEEMN COc1ccc(OC)c([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1 ZINC000102502699 130156344 /nfs/dbraw/zinc/15/63/44/130156344.db2.gz OOWRDZAKYPFMJG-QQYUXEJHSA-N 0 1 490.560 3.181 10 30 JGEEMN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c1 ZINC000102737990 130282785 /nfs/dbraw/zinc/28/27/85/130282785.db2.gz LGJXBWSOQZHIRP-HQMFNGAOSA-N 0 1 459.340 3.441 10 30 JGEEMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c1 ZINC000102737990 130282790 /nfs/dbraw/zinc/28/27/90/130282790.db2.gz LGJXBWSOQZHIRP-HQMFNGAOSA-N 0 1 459.340 3.441 10 30 JGEEMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102437932 536561454 /nfs/dbraw/zinc/56/14/54/536561454.db2.gz QWWUJFJYUVWCCM-VFJWVMJUSA-N 0 1 470.953 3.493 10 30 JGEEMN NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)cc1 ZINC000096336823 130073617 /nfs/dbraw/zinc/07/36/17/130073617.db2.gz FQBPYXZGPLGKRJ-HXUWFJFHSA-N 0 1 452.463 3.256 10 30 JGEEMN COc1ccc(OC)c([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1 ZINC000102502691 130156409 /nfs/dbraw/zinc/15/64/09/130156409.db2.gz OOWRDZAKYPFMJG-MYXKAAJQSA-N 0 1 490.560 3.181 10 30 JGEEMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000102542289 130198120 /nfs/dbraw/zinc/19/81/20/130198120.db2.gz BSSNBWNOUCYLHJ-QQYUXEJHSA-N 0 1 462.546 3.395 10 30 JGEEMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000102520571 130173096 /nfs/dbraw/zinc/17/30/96/130173096.db2.gz FAUUSPOFKRQHOJ-QQYUXEJHSA-N 0 1 462.546 3.395 10 30 JGEEMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102437940 536561830 /nfs/dbraw/zinc/56/18/30/536561830.db2.gz QWWUJFJYUVWCCM-RKKARLDVSA-N 0 1 470.953 3.493 10 30 JGEEMN COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1 ZINC000102489761 130143242 /nfs/dbraw/zinc/14/32/42/130143242.db2.gz AQKFYUGDMNALEK-FEYWKWKCSA-N 0 1 460.534 3.173 10 30 JGEEMN COc1ccccc1[C@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCN(C)C ZINC000102527331 130179666 /nfs/dbraw/zinc/17/96/66/130179666.db2.gz SPIHLWIPOAMLOR-FEYWKWKCSA-N 0 1 460.534 3.173 10 30 JGEEMN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000102542295 130198224 /nfs/dbraw/zinc/19/82/24/130198224.db2.gz BSSNBWNOUCYLHJ-MYXKAAJQSA-N 0 1 462.546 3.395 10 30 JGEEMN COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1 ZINC000102489768 130143153 /nfs/dbraw/zinc/14/31/53/130143153.db2.gz AQKFYUGDMNALEK-UGUGFTGJSA-N 0 1 460.534 3.173 10 30 JGEEMN COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1OC ZINC000102513091 130166787 /nfs/dbraw/zinc/16/67/87/130166787.db2.gz HTYJWCYBRGFZCE-FEYWKWKCSA-N 0 1 490.560 3.181 10 30 JGEEMN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c1 ZINC000102737985 130282931 /nfs/dbraw/zinc/28/29/31/130282931.db2.gz LGJXBWSOQZHIRP-LAFOYAEKSA-N 0 1 459.340 3.441 10 30 JGEEMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c1 ZINC000102737985 130282935 /nfs/dbraw/zinc/28/29/35/130282935.db2.gz LGJXBWSOQZHIRP-LAFOYAEKSA-N 0 1 459.340 3.441 10 30 JGEEMN O=[N+]([O-])c1ccc(Cl)c(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 ZINC000006473865 554543666 /nfs/dbraw/zinc/54/36/66/554543666.db2.gz JAVWAZYDSKTIPJ-LPYMAVHISA-N 0 1 454.878 3.459 10 30 JGEEMN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)CCc3nc4ccc(F)cc4[nH]3)CC2)C1=O ZINC000020211851 555704563 /nfs/dbraw/zinc/70/45/63/555704563.db2.gz WUPPYNKSFHTVIP-DEOSSOPVSA-N 0 1 455.534 3.150 10 30 JGEEMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102535097 130189872 /nfs/dbraw/zinc/18/98/72/130189872.db2.gz AIOUCPAKLXVZIR-FEYWKWKCSA-N 0 1 468.550 3.476 10 30 JGEEMN