smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3c4c(c(=O)oc31)CCCC4)C2 ZINC000004422076 570629475 /nfs/dbraw/zinc/62/94/75/570629475.db2.gz SCSBZQIUAIKSBS-OYLFLEFRSA-N 1 2 381.516 4.778 40 10 GJCBLO C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3c4c(c(=O)oc31)CCCC4)C2 ZINC000004422076 570629477 /nfs/dbraw/zinc/62/94/77/570629477.db2.gz SCSBZQIUAIKSBS-OYLFLEFRSA-N 1 2 381.516 4.778 40 10 GJCBLO CC[N@H+](CCCNC(=S)Nc1cccc(OC(C)C)c1)c1ccc(C)cc1 ZINC000225734701 570610758 /nfs/dbraw/zinc/61/07/58/570610758.db2.gz ILMWOICOWJKYKP-UHFFFAOYSA-N 1 2 385.577 4.985 40 10 GJCBLO CC[N@@H+](CCCNC(=S)Nc1cccc(OC(C)C)c1)c1ccc(C)cc1 ZINC000225734701 570610760 /nfs/dbraw/zinc/61/07/60/570610760.db2.gz ILMWOICOWJKYKP-UHFFFAOYSA-N 1 2 385.577 4.985 40 10 GJCBLO CC[N@H+](CCCNC(=S)Nc1ccc(OC)c(Cl)c1)c1ccc(C)cc1 ZINC000225733531 206071711 /nfs/dbraw/zinc/07/17/11/206071711.db2.gz BKTRKJCPIYYSDX-UHFFFAOYSA-N 1 2 391.968 4.860 40 10 GJCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(OC)c(Cl)c1)c1ccc(C)cc1 ZINC000225733531 206071715 /nfs/dbraw/zinc/07/17/15/206071715.db2.gz BKTRKJCPIYYSDX-UHFFFAOYSA-N 1 2 391.968 4.860 40 10 GJCBLO O=[N+]([O-])c1ccc(N[NH+]=c2c3ccccc3[nH]c3ccccc32)c([N+](=O)[O-])c1 ZINC000004750890 570632584 /nfs/dbraw/zinc/63/25/84/570632584.db2.gz SMRXLKGBNAEWHT-UHFFFAOYSA-N 1 2 375.344 4.643 40 10 GJCBLO CC[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000409012918 529695472 /nfs/dbraw/zinc/69/54/72/529695472.db2.gz RWNFHZVTZSGMHE-ZXOFLVKFSA-N 1 2 397.544 4.995 40 10 GJCBLO COc1cc(C(=O)Nc2c3ccccc3[nH+]c3ccccc32)cc(OC)c1OC ZINC000005550024 570444992 /nfs/dbraw/zinc/44/49/92/570444992.db2.gz FXGZNGNURBHEEG-UHFFFAOYSA-N 1 2 388.423 4.666 40 10 GJCBLO Cc1ccc2c(c1)C(c1ccccc1)=[NH+]CCC(=O)N2Cc1ccc(N(C)C)cc1 ZINC000028048386 210520403 /nfs/dbraw/zinc/52/04/03/210520403.db2.gz APBOIBNPFKOABF-UHFFFAOYSA-N 1 2 397.522 4.835 40 10 GJCBLO Cc1ccc([NH+]2CCC(C(=O)NCc3ccc(N4CCCCC4)cc3)CC2)cc1 ZINC000219861768 136204484 /nfs/dbraw/zinc/20/44/84/136204484.db2.gz GVLYXNLNIHRROU-UHFFFAOYSA-N 1 2 391.559 4.518 40 10 GJCBLO Oc1c([C@H](c2ccc(Cl)cc2)[NH+]2CCOCC2)cc(Cl)c2cccnc12 ZINC000024303288 207290663 /nfs/dbraw/zinc/29/06/63/207290663.db2.gz DCTAYAHGXNQCJD-IBGZPJMESA-N 1 2 389.282 4.669 40 10 GJCBLO CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2O)n2c3ccccc3[nH+]c2N1 ZINC000014164615 570878921 /nfs/dbraw/zinc/87/89/21/570878921.db2.gz BIFVGJFKOYUDKQ-JOCHJYFZSA-N 1 2 396.450 4.670 40 10 GJCBLO CCOc1cc2c(cc1OCC)[C@H](c1cc(Cl)cc(Cl)c1O)[NH2+]CC2 ZINC000022063316 570961559 /nfs/dbraw/zinc/96/15/59/570961559.db2.gz UIPPHNFLELONTR-GOSISDBHSA-N 1 2 382.287 4.732 40 10 GJCBLO COc1ccc([N@H+](C)CCCNC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000224982219 570541359 /nfs/dbraw/zinc/54/13/59/570541359.db2.gz SCCXWGRMMNHXPB-UHFFFAOYSA-N 1 2 388.511 4.547 40 10 GJCBLO COc1ccc([N@@H+](C)CCCNC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000224982219 570541365 /nfs/dbraw/zinc/54/13/65/570541365.db2.gz SCCXWGRMMNHXPB-UHFFFAOYSA-N 1 2 388.511 4.547 40 10 GJCBLO CC[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000409012917 529349945 /nfs/dbraw/zinc/34/99/45/529349945.db2.gz RWNFHZVTZSGMHE-GNUZOCDUSA-N 1 2 397.544 4.995 40 10 GJCBLO Cc1ccc(N[C@@H](c2ccncc2)c2cc(Cl)c3cccnc3c2O)[nH+]c1 ZINC000045944572 206264158 /nfs/dbraw/zinc/26/41/58/206264158.db2.gz UNWQXLZTGADYJS-IBGZPJMESA-N 1 2 376.847 4.894 40 10 GJCBLO Cc1ccc(N[C@H](c2ccncc2)c2cc(Cl)c3cccnc3c2O)[nH+]c1 ZINC000045944574 206263376 /nfs/dbraw/zinc/26/33/76/206263376.db2.gz UNWQXLZTGADYJS-LJQANCHMSA-N 1 2 376.847 4.894 40 10 GJCBLO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3c4c(c(=O)oc31)CCCC4)C2 ZINC000004422075 570629254 /nfs/dbraw/zinc/62/92/54/570629254.db2.gz SCSBZQIUAIKSBS-OWJWWREXSA-N 1 2 381.516 4.778 40 10 GJCBLO C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3c4c(c(=O)oc31)CCCC4)C2 ZINC000004422075 570629256 /nfs/dbraw/zinc/62/92/56/570629256.db2.gz SCSBZQIUAIKSBS-OWJWWREXSA-N 1 2 381.516 4.778 40 10 GJCBLO CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2O)n2c3ccccc3[nH+]c2N1 ZINC000014164619 528082826 /nfs/dbraw/zinc/08/28/26/528082826.db2.gz BIFVGJFKOYUDKQ-QFIPXVFZSA-N 1 2 396.450 4.670 40 10 GJCBLO CCOc1cc2c(cc1OCC)[C@@H](c1cc(Cl)cc(Cl)c1O)[NH2+]CC2 ZINC000022063320 208811431 /nfs/dbraw/zinc/81/14/31/208811431.db2.gz UIPPHNFLELONTR-SFHVURJKSA-N 1 2 382.287 4.732 40 10 GJCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(OC(C)C)cc1)c1ccc(C)cc1 ZINC000225734656 570610623 /nfs/dbraw/zinc/61/06/23/570610623.db2.gz CSTPCQNQESTUMZ-UHFFFAOYSA-N 1 2 385.577 4.985 40 10 GJCBLO CC[N@H+](CCCNC(=S)Nc1ccc(F)c(Cl)c1)c1ccc(C)cc1 ZINC000225733761 570610606 /nfs/dbraw/zinc/61/06/06/570610606.db2.gz NYRQRHPEHBYMNF-UHFFFAOYSA-N 1 2 379.932 4.991 40 10 GJCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(F)c(Cl)c1)c1ccc(C)cc1 ZINC000225733761 570610609 /nfs/dbraw/zinc/61/06/09/570610609.db2.gz NYRQRHPEHBYMNF-UHFFFAOYSA-N 1 2 379.932 4.991 40 10 GJCBLO CC[N@H+](CCCNC(=S)Nc1ccc(OC(C)C)cc1)c1ccc(C)cc1 ZINC000225734656 570610621 /nfs/dbraw/zinc/61/06/21/570610621.db2.gz CSTPCQNQESTUMZ-UHFFFAOYSA-N 1 2 385.577 4.985 40 10 GJCBLO Oc1c([C@@H](c2ccc(Cl)cc2)[NH+]2CCOCC2)cc(Cl)c2cccnc12 ZINC000024303293 570701481 /nfs/dbraw/zinc/70/14/81/570701481.db2.gz DCTAYAHGXNQCJD-LJQANCHMSA-N 1 2 389.282 4.669 40 10 GJCBLO