smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCNC(=O)COCC[NH3+])CC2)cc1 ZINC000829504220 583953867 /nfs/dbraw/zinc/95/38/67/583953867.db2.gz BXFVGMFWMMINOU-UHFFFAOYSA-N 2 1 336.436 -0.091 20 10 EBCDMP COC(=O)[C@H]1C[N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)CCN1 ZINC001235445533 812488021 /nfs/dbraw/zinc/48/80/21/812488021.db2.gz PPHFKRFFOQLRJW-OAHLLOKOSA-N 2 1 334.420 -0.251 20 10 EBCDMP COC(=O)[C@@H]1C[N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)CCN1 ZINC001235445527 812488569 /nfs/dbraw/zinc/48/85/69/812488569.db2.gz PPHFKRFFOQLRJW-HNNXBMFYSA-N 2 1 334.420 -0.251 20 10 EBCDMP Oc1cc(N2CC[NH2+]CC2)ccc1CN1CC(N2CC[NH2+]CC2)C1 ZINC001236161247 812515673 /nfs/dbraw/zinc/51/56/73/812515673.db2.gz ZZFCKQKNQAHQLE-UHFFFAOYSA-N 2 1 331.464 -0.109 20 10 EBCDMP O=C1C[N@@H+](Cc2cc3c(cc2O)OCC[NH2+]C3)CC2(CC[NH2+]CC2)N1 ZINC001222521069 811637149 /nfs/dbraw/zinc/63/71/49/811637149.db2.gz NETKDCOIGCOGMQ-UHFFFAOYSA-N 3 1 346.431 -0.072 20 10 EBCDMP O=C1C[N@H+](Cc2cc3c(cc2O)OCC[NH2+]C3)CC2(CC[NH2+]CC2)N1 ZINC001222521069 811637152 /nfs/dbraw/zinc/63/71/52/811637152.db2.gz NETKDCOIGCOGMQ-UHFFFAOYSA-N 3 1 346.431 -0.072 20 10 EBCDMP Oc1cc(N2CC[NH2+]CC2)ccc1C[N@@H+]1CCN[C@]2(CC[NH2+]C2)C1 ZINC001235064137 812469292 /nfs/dbraw/zinc/46/92/92/812469292.db2.gz VNMBTKYUVXNGBR-SFHVURJKSA-N 3 1 331.464 -0.061 20 10 EBCDMP Oc1cc(N2CC[NH2+]CC2)ccc1C[N@H+]1CCN[C@]2(CC[NH2+]C2)C1 ZINC001235064137 812469294 /nfs/dbraw/zinc/46/92/94/812469294.db2.gz VNMBTKYUVXNGBR-SFHVURJKSA-N 3 1 331.464 -0.061 20 10 EBCDMP COc1ccc(N2CC[NH+](CCNC(=O)C[C@@H](O)C[NH3+])CC2)cc1 ZINC001341734314 843109726 /nfs/dbraw/zinc/10/97/26/843109726.db2.gz VUXRUNMKQWRZRZ-OAHLLOKOSA-N 2 1 336.436 -0.357 20 10 EBCDMP COc1ccc(N2CC[NH+](CCNC(=O)CNC(=O)C[NH3+])CC2)cc1 ZINC000274401038 379688090 /nfs/dbraw/zinc/68/80/90/379688090.db2.gz GSYMNMYWLXTCPZ-UHFFFAOYSA-N 2 1 349.435 -0.992 20 10 EBCDMP COC(=O)[C@@]1(N)CC[N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C1 ZINC001236288482 812515438 /nfs/dbraw/zinc/51/54/38/812515438.db2.gz XBLSQKWLWHZYKX-QGZVFWFLSA-N 2 1 334.420 -0.122 20 10 EBCDMP OC[C@@]12C[NH2+]C[C@@H]1C[N@@H+](Cc1ccc(N3CC[NH2+]CC3)cc1O)C2 ZINC001235001358 812459570 /nfs/dbraw/zinc/45/95/70/812459570.db2.gz JURTXEDERSURMB-QAPCUYQASA-N 3 1 332.448 -0.185 20 10 EBCDMP OC[C@@]12C[NH2+]C[C@@H]1CN(Cc1ccc(N3CC[NH2+]CC3)cc1O)C2 ZINC001235001358 812459572 /nfs/dbraw/zinc/45/95/72/812459572.db2.gz JURTXEDERSURMB-QAPCUYQASA-N 2 1 332.448 -0.185 20 10 EBCDMP COc1ccc(N2CC[NH+](CCNC(=O)[C@@H](N)C[NH+](C)C)CC2)cc1 ZINC000876781992 584523699 /nfs/dbraw/zinc/52/36/99/584523699.db2.gz KUJCXANLKADIDU-KRWDZBQOSA-N 2 1 349.479 -0.178 20 10 EBCDMP COc1ccc(-n2nnnc2C[NH2+]CCNC(=O)CC[NH+](C)C)cc1 ZINC001133297371 829617727 /nfs/dbraw/zinc/61/77/27/829617727.db2.gz LYNVYWZXCJQNMF-UHFFFAOYSA-N 2 1 347.423 -0.172 20 10 EBCDMP COC(=O)[C@@H]1C[N@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C[C@@H]1N ZINC001236356216 812518208 /nfs/dbraw/zinc/51/82/08/812518208.db2.gz QXRXBUPQQIKKTB-CABCVRRESA-N 2 1 334.420 -0.266 20 10 EBCDMP COC(=O)[C@@H]1C[N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C[C@@H]1N ZINC001236356216 812518218 /nfs/dbraw/zinc/51/82/18/812518218.db2.gz QXRXBUPQQIKKTB-CABCVRRESA-N 2 1 334.420 -0.266 20 10 EBCDMP C[NH+]1CCN(c2ccc(C[NH2+]Cc3cn(CC(N)=O)nn3)cc2)CC1 ZINC001353030243 832393021 /nfs/dbraw/zinc/39/30/21/832393021.db2.gz NPEXOWXBRQIHJP-UHFFFAOYSA-N 2 1 343.435 -0.195 20 10 EBCDMP COc1ccc(N2CC[NH+](CCNC(=O)[C@@H](C[NH3+])OC)CC2)cc1 ZINC000289817616 380449839 /nfs/dbraw/zinc/44/98/39/380449839.db2.gz AQNZMKRISUAFAL-MRXNPFEDSA-N 2 1 336.436 -0.093 20 10 EBCDMP Oc1cc(N2CC[NH2+]CC2)ccc1C[N@@H+]1CCN2CCNC[C@@H]2C1 ZINC001234975260 812455728 /nfs/dbraw/zinc/45/57/28/812455728.db2.gz AETSTFNDWBVVLR-QGZVFWFLSA-N 2 1 331.464 -0.109 20 10 EBCDMP Oc1cc(N2CC[NH2+]CC2)ccc1C[N@H+]1CCN2CCNC[C@@H]2C1 ZINC001234975260 812455735 /nfs/dbraw/zinc/45/57/35/812455735.db2.gz AETSTFNDWBVVLR-QGZVFWFLSA-N 2 1 331.464 -0.109 20 10 EBCDMP C[NH+]1CCN(c2ccc(C[N@H+]3C[C@H](C(N)=O)[C@H](C(N)=O)C3)cc2)CC1 ZINC000895314821 582647387 /nfs/dbraw/zinc/64/73/87/582647387.db2.gz RHWUAQXJARXHGO-IYBDPMFKSA-N 2 1 345.447 -0.543 20 10 EBCDMP Oc1cc(N2CC[NH2+]CC2)ccc1C[N@@H+]1CCN[C@@]2(CC[NH2+]C2)C1 ZINC001235064135 812470037 /nfs/dbraw/zinc/47/00/37/812470037.db2.gz VNMBTKYUVXNGBR-GOSISDBHSA-N 3 1 331.464 -0.061 20 10 EBCDMP Oc1cc(N2CC[NH2+]CC2)ccc1C[N@H+]1CCN[C@@]2(CC[NH2+]C2)C1 ZINC001235064135 812470041 /nfs/dbraw/zinc/47/00/41/812470041.db2.gz VNMBTKYUVXNGBR-GOSISDBHSA-N 3 1 331.464 -0.061 20 10 EBCDMP COC(=O)[C@]1(N)CC[N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C1 ZINC001236288481 812515940 /nfs/dbraw/zinc/51/59/40/812515940.db2.gz XBLSQKWLWHZYKX-KRWDZBQOSA-N 2 1 334.420 -0.122 20 10 EBCDMP COC(=O)[C@@H]1C[N@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C[C@H]1N ZINC001236356265 812517968 /nfs/dbraw/zinc/51/79/68/812517968.db2.gz QXRXBUPQQIKKTB-HUUCEWRRSA-N 2 1 334.420 -0.266 20 10 EBCDMP COC(=O)[C@@H]1C[N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C[C@H]1N ZINC001236356265 812517974 /nfs/dbraw/zinc/51/79/74/812517974.db2.gz QXRXBUPQQIKKTB-HUUCEWRRSA-N 2 1 334.420 -0.266 20 10 EBCDMP COC(=O)[C@H]1C[N@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C[C@@H]1N ZINC001236356263 812518487 /nfs/dbraw/zinc/51/84/87/812518487.db2.gz QXRXBUPQQIKKTB-GJZGRUSLSA-N 2 1 334.420 -0.266 20 10 EBCDMP COC(=O)[C@H]1C[N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C[C@@H]1N ZINC001236356263 812518490 /nfs/dbraw/zinc/51/84/90/812518490.db2.gz QXRXBUPQQIKKTB-GJZGRUSLSA-N 2 1 334.420 -0.266 20 10 EBCDMP COc1ccc(N2CC[NH+](CCNC(=O)C[C@H](O)C[NH3+])CC2)cc1 ZINC001341734313 843109707 /nfs/dbraw/zinc/10/97/07/843109707.db2.gz VUXRUNMKQWRZRZ-HNNXBMFYSA-N 2 1 336.436 -0.357 20 10 EBCDMP Oc1cc(N2CC[NH2+]CC2)ccc1CN1CC[NH2+]C[C@@]12CC[NH2+]C2 ZINC001234987304 812458186 /nfs/dbraw/zinc/45/81/86/812458186.db2.gz FJBRIGOFBDKWFK-SFHVURJKSA-N 3 1 331.464 -0.061 20 10 EBCDMP COc1ccc(N2CC[NH+](CCNC(=O)[C@H](C[NH3+])OC)CC2)cc1 ZINC000289817615 380449527 /nfs/dbraw/zinc/44/95/27/380449527.db2.gz AQNZMKRISUAFAL-INIZCTEOSA-N 2 1 336.436 -0.093 20 10 EBCDMP Oc1cc(N2CC[NH2+]CC2)ccc1C[N@@H+]1CCN2CCNC[C@H]2C1 ZINC001234975255 812455858 /nfs/dbraw/zinc/45/58/58/812455858.db2.gz AETSTFNDWBVVLR-KRWDZBQOSA-N 2 1 331.464 -0.109 20 10 EBCDMP Oc1cc(N2CC[NH2+]CC2)ccc1C[N@H+]1CCN2CCNC[C@H]2C1 ZINC001234975255 812455861 /nfs/dbraw/zinc/45/58/61/812455861.db2.gz AETSTFNDWBVVLR-KRWDZBQOSA-N 2 1 331.464 -0.109 20 10 EBCDMP COC(=O)[C@H]1C[N@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C[C@H]1N ZINC001236356267 812518428 /nfs/dbraw/zinc/51/84/28/812518428.db2.gz QXRXBUPQQIKKTB-LSDHHAIUSA-N 2 1 334.420 -0.266 20 10 EBCDMP COC(=O)[C@H]1C[N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C[C@H]1N ZINC001236356267 812518433 /nfs/dbraw/zinc/51/84/33/812518433.db2.gz QXRXBUPQQIKKTB-LSDHHAIUSA-N 2 1 334.420 -0.266 20 10 EBCDMP Oc1cc(N2CC[NH2+]CC2)ccc1CN1CC[NH2+]C[C@]12CC[NH2+]C2 ZINC001234987302 812458200 /nfs/dbraw/zinc/45/82/00/812458200.db2.gz FJBRIGOFBDKWFK-GOSISDBHSA-N 3 1 331.464 -0.061 20 10 EBCDMP