smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2C(=O)C(=CNc3cc(C(=O)[O-])ccc3Cl)C(=O)[N-]C2=S)cc1 ZINC000408753773 557814504 /nfs/dbraw/zinc/81/45/04/557814504.db2.gz HZIYUHTZOLJMSE-OGTYSZTOSA-N -2 0 415.858 3.113 40 30 HGEBRL CN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100927619 560726877 /nfs/dbraw/zinc/72/68/77/560726877.db2.gz NPTNLYJMQHSWLQ-KBCROIKQSA-N -2 0 412.423 3.082 40 30 HGEBRL CC(=O)C1=C([O-])C(CC2=C([O-])C(C)(C)C([O-])=C(C(C)=O)C2=O)C(=O)C(C)(C)C1=O ZINC000140354918 571316211 /nfs/dbraw/zinc/31/62/11/571316211.db2.gz OBCJMBQBESJUST-UHFFFAOYSA-N -3 0 404.415 3.021 40 30 HGEBRL Cc1ccc(N2C(=O)C(=CNc3cc(C(=O)[O-])ccc3Cl)C(=O)[N-]C2=S)cc1 ZINC000408753774 557814399 /nfs/dbraw/zinc/81/43/99/557814399.db2.gz HZIYUHTZOLJMSE-YOZVVDKVSA-N -2 0 415.858 3.113 40 30 HGEBRL Cc1ccc(N2C(=O)C(=CNc3ccc(C(=O)[O-])c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000408759332 559275580 /nfs/dbraw/zinc/27/55/80/559275580.db2.gz CHJJZJXSPWETIC-FGJCKKKHSA-N -2 0 415.858 3.113 40 30 HGEBRL Cc1ccc(N2C(=O)C(=CNc3ccc(C(=O)[O-])c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000408759331 559275589 /nfs/dbraw/zinc/27/55/89/559275589.db2.gz CHJJZJXSPWETIC-DGKJUAPTSA-N -2 0 415.858 3.113 40 30 HGEBRL O=C([O-])COc1ccc(/C=C2\CC/C(=C\c3ccc(OCC(=O)[O-])cc3)C2=O)cc1 ZINC000005944488 568935851 /nfs/dbraw/zinc/93/58/51/568935851.db2.gz KOBIUQAKDBPWJW-JYFOCSDGSA-N -2 0 408.406 3.443 40 30 HGEBRL Cc1cc(CN=Nc2nc(C)cc(C)n2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408844932 560646327 /nfs/dbraw/zinc/64/63/27/560646327.db2.gz DMQQZDGHXIWQAE-YVNNLAQVSA-N -2 0 407.430 3.343 40 30 HGEBRL CCC([O-])=C1C(=O)C(CC2=C([O-])C(C(C)=O)=C(O)C(C)(C)C2=O)=C([O-])C(C)(C)C1=O ZINC000103540111 560842894 /nfs/dbraw/zinc/84/28/94/560842894.db2.gz IDNSKTMYRFNECX-UHFFFAOYSA-N -3 0 418.442 3.411 40 30 biogenic,in-vitro HGEBRL Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(C(=O)[O-])cc3)c(C#N)c2=O)cc1C ZINC000409198748 569386733 /nfs/dbraw/zinc/38/67/33/569386733.db2.gz DWYXMYJKVKCJRZ-POHAHGRESA-N -2 0 415.405 3.288 40 30 HGEBRL Cc1c(C(=O)[O-])sc([N-]/N=C2/SC(=S)N(c3ccccc3)C2=O)c1C(=O)[O-] ZINC000096305866 559109046 /nfs/dbraw/zinc/10/90/46/559109046.db2.gz MTGKCPFQGZJZQR-LDADJPATSA-N -3 0 421.481 3.243 40 30 HGEBRL Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)c(C(=O)[O-])c3)C(=O)[N-]C2=S)cc1 ZINC000408758983 559271426 /nfs/dbraw/zinc/27/14/26/559271426.db2.gz VXZJWGGQBSDPJN-SCDDIDHTSA-N -2 0 415.858 3.113 40 30 HGEBRL CC[C@@H](C)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C)CC ZINC000100494965 560724820 /nfs/dbraw/zinc/72/48/20/560724820.db2.gz GCNPLIFLFQONII-OCAPTIKFSA-N -2 0 400.310 3.357 40 30 HGEBRL CC(=O)C1=C(O)C(C)(C)C(=O)C(CC2=C([O-])C(C(C)=O)=C(O)C(C)(C)C2=O)=C1[O-] ZINC000100060362 291231787 /nfs/dbraw/zinc/23/17/87/291231787.db2.gz ZNHQGDRCJLCCSS-UHFFFAOYSA-N -2 0 404.415 3.021 40 30 biogenic,in-vitro HGEBRL COc1cc(C=NNc2cccc(C(=O)[O-])c2)c(Br)cc1OCC(=O)[O-] ZINC000036624484 522006835 /nfs/dbraw/zinc/00/68/35/522006835.db2.gz ZGYZQGBUFWEHRN-UWVJOHFNSA-N -2 0 423.219 3.065 40 30 HGEBRL COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccc(C#N)cc1 ZINC000408605964 569385996 /nfs/dbraw/zinc/38/59/96/569385996.db2.gz NSGXNEREAHYJLM-VQHVLOKHSA-N -2 0 420.381 3.426 40 30 HGEBRL Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408855722 560647721 /nfs/dbraw/zinc/64/77/21/560647721.db2.gz GUPDFWKZZXRMFP-LSFURLLWSA-N -2 0 423.385 3.240 40 30 HGEBRL N#Cc1c(=O)n(-c2ccc(Cl)cc2)nc(C(=O)[O-])c1/C=C\c1ccc(C(=O)[O-])cc1 ZINC000409195316 569386831 /nfs/dbraw/zinc/38/68/31/569386831.db2.gz HKNWWUOCKGNSCV-KMKOMSMNSA-N -2 0 421.796 3.324 40 30 HGEBRL CCc1nnc(C2=C([O-])C(=Cc3ccc(OCCC(=O)[O-])cc3)SC2=N)s1 ZINC000033776065 569362506 /nfs/dbraw/zinc/36/25/06/569362506.db2.gz MJZPBEFJAUFLMJ-OQCDZFIHSA-N -2 0 403.485 3.372 40 30 HGEBRL [O-]C(c1cc(C([O-])(C(F)(F)F)C(F)(F)F)ncn1)(C(F)(F)F)C(F)(F)F ZINC000073332911 558986325 /nfs/dbraw/zinc/98/63/25/558986325.db2.gz ODRVSUSJFCGJMW-UHFFFAOYSA-N -2 0 412.130 3.101 40 30 HGEBRL CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])ccc1OCC(=O)[O-] ZINC000035132612 557401618 /nfs/dbraw/zinc/40/16/18/557401618.db2.gz LOBZKJGASGFCFC-NOWVYUAUSA-N -2 0 404.469 3.423 40 30 HGEBRL O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c1 ZINC000002379880 560559798 /nfs/dbraw/zinc/55/97/98/560559798.db2.gz LQJSRURSNIMAIV-VCHYOVAHSA-N -2 0 404.429 3.308 40 30 HGEBRL CC[C@H](C)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C)CC ZINC000003087240 568854490 /nfs/dbraw/zinc/85/44/90/568854490.db2.gz GCNPLIFLFQONII-YUMQZZPRSA-N -2 0 400.310 3.357 40 30 HGEBRL COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccccc1C#N ZINC000033429634 569350539 /nfs/dbraw/zinc/35/05/39/569350539.db2.gz VREPCHSGFCPCLY-VQHVLOKHSA-N -2 0 420.381 3.013 40 30 HGEBRL CCCCCCCCOC(=S)SCC(=O)N(CCC(=O)[O-])CCC(=O)[O-] ZINC000100934082 559141951 /nfs/dbraw/zinc/14/19/51/559141951.db2.gz VIMHVYRIZLXJAQ-UHFFFAOYSA-N -2 0 407.554 3.160 40 30 HGEBRL Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)c(C(=O)[O-])c3)C(=O)[N-]C2=S)cc1 ZINC000408758984 559271404 /nfs/dbraw/zinc/27/14/04/559271404.db2.gz VXZJWGGQBSDPJN-SLSPDHCBSA-N -2 0 415.858 3.113 40 30 HGEBRL C/N=C1\S/C(=C\c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)C(=O)N1C ZINC000101696114 560729385 /nfs/dbraw/zinc/72/93/85/560729385.db2.gz CRQNNMHKXZCYER-NCMKJTCVSA-N -2 0 413.455 3.022 40 30 HGEBRL CC[C@@H](C)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@H](C)CC ZINC000003087241 568854568 /nfs/dbraw/zinc/85/45/68/568854568.db2.gz GCNPLIFLFQONII-HTQZYQBOSA-N -2 0 400.310 3.357 40 30 HGEBRL