smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc([C@H](OC(=O)c2cc(Cl)c(Cl)[n-]2)C(=O)[O-])c1 ZINC000833077741 601348172 /nfs/dbraw/zinc/34/81/72/601348172.db2.gz ZSYRJCKOEVHSLI-NSHDSACASA-N -2 3 339.134 3.176 20 30 EGEDHL CC1(C)C[C@@]1(C(=O)[O-])C(=O)N([O-])Cc1cc(Cl)cc(Cl)c1 ZINC001603322400 972652813 /nfs/dbraw/zinc/65/28/13/972652813.db2.gz NUIORJFFXMYYGQ-AWEZNQCLSA-N -2 3 332.183 3.212 20 30 EGEDHL C=CCC(F)(F)C(=O)[N-][C@](CC)(C(=O)[O-])c1ccc(Cl)cc1 ZINC001588743294 984037400 /nfs/dbraw/zinc/03/74/00/984037400.db2.gz WIYDOLPJNSBGNL-AWEZNQCLSA-N -2 3 331.746 3.358 20 30 EGEDHL Cc1cc(C)c(-c2cc(=NC(=O)c3ccc(C#N)c([O-])c3)[nH][n-]2)cc1C ZINC000443550309 270052397 /nfs/dbraw/zinc/05/23/97/270052397.db2.gz OHUJJNPRFIHZQN-UHFFFAOYSA-N -2 3 346.390 3.253 20 30 EGEDHL CSc1ccc([C@H](CC(=O)[O-])/N=C/c2ccc(O)c([O-])c2O)cc1 ZINC000738199685 574929481 /nfs/dbraw/zinc/92/94/81/574929481.db2.gz 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3.244 20 30 EGEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)C1=Cc1cc(-c2nnn[n-]2)cs1 ZINC000820643752 1426350854 /nfs/dbraw/zinc/35/08/54/1426350854.db2.gz YTKHYJRYYHLNLQ-SUKXWOPLSA-N -2 3 342.355 3.156 20 30 EGEDHL CCOc1cc(C=C(C)c2nc(C)c(C#N)c(=O)[n-]2)cc(Cl)c1[O-] ZINC000193612730 266306464 /nfs/dbraw/zinc/30/64/64/266306464.db2.gz UBVBAAATQWHARU-WEVVVXLNSA-N -2 3 345.786 3.268 20 30 EGEDHL N#Cc1cccc([N-]S(=O)(=O)c2cc(C(F)(F)F)ccc2[O-])c1 ZINC000436478615 268282974 /nfs/dbraw/zinc/28/29/74/268282974.db2.gz MZUZMCVGURGSBW-UHFFFAOYSA-N -2 3 342.298 3.083 20 30 EGEDHL COc1ccc([O-])c(S(=O)(=O)[N-]c2ccc(C(C)(C)C#N)cc2)c1 ZINC000342781199 457522409 /nfs/dbraw/zinc/52/24/09/457522409.db2.gz NGDMOHOFDFISBV-UHFFFAOYSA-N -2 3 346.408 3.003 20 30 EGEDHL CC(=NNc1nc(C)cc(=O)[n-]1)c1ccc(Cl)c(Cl)c1[O-] ZINC000727650890 574681253 /nfs/dbraw/zinc/68/12/53/574681253.db2.gz WOERNLNCGMQVDM-UHFFFAOYSA-N -2 3 327.171 3.339 20 30 EGEDHL O=C(C=Cc1ccc(-c2nnn[n-]2)cc1F)c1cc(Cl)ccc1[O-] ZINC000822922500 607460110 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EGEDHL CC(C)(C)c1cnc(C(C#N)=C([O-])c2ccc(C(=O)[O-])nc2)s1 ZINC001588742220 961179081 /nfs/dbraw/zinc/17/90/81/961179081.db2.gz YCQHYEKUPBBLPN-JTQLQIEISA-N -2 3 329.381 3.024 20 30 EGEDHL CC1(C)C[C@]1(C(=O)[O-])C(=O)N([O-])Cc1cc(Cl)cc(Cl)c1 ZINC001603322401 972652774 /nfs/dbraw/zinc/65/27/74/972652774.db2.gz NUIORJFFXMYYGQ-CQSZACIVSA-N -2 3 332.183 3.212 20 30 EGEDHL C=C[C@@H](C)O[N-]C(=O)Nc1nc(-c2ccccc2)c(CC(=O)[O-])s1 ZINC001588687805 983871993 /nfs/dbraw/zinc/87/19/93/983871993.db2.gz SLNKDNRLHOALQR-SNVBAGLBSA-N -2 3 347.396 3.065 20 30 EGEDHL C=C(C)c1ccc(NC2(P(=O)([O-])[O-])Cc3ccccc3C2)nc1 ZINC001167933677 1383772305 /nfs/dbraw/zinc/77/23/05/1383772305.db2.gz BFYCETINPFXALW-UHFFFAOYSA-N -2 3 330.324 3.199 20 30 EGEDHL CCC(N=Nc1ccc(C(=O)[O-])cc1OC)c1ccc([O-])c(F)c1 ZINC000756906273 978702774 /nfs/dbraw/zinc/70/27/74/978702774.db2.gz XTEZZEGPGOQVRE-UHFFFAOYSA-N -2 3 332.331 3.464 20 30 EGEDHL C=CCOc1ccccc1C=Cc1nc(C)c(CCC(=O)[O-])c(=O)[n-]1 ZINC000443445997 457767036 /nfs/dbraw/zinc/76/70/36/457767036.db2.gz SCVAWEXXDILHRH-NTMALXAHSA-N -2 3 340.379 3.243 20 30 EGEDHL N#Cc1cc(F)ccc1CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000739099524 576377819 /nfs/dbraw/zinc/37/78/19/576377819.db2.gz XRGBBZQGVBVYTL-UHFFFAOYSA-N -2 3 348.761 3.143 20 30 EGEDHL N=C(c1ccccc1N)N([O-])C(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC001148812255 1379273186 /nfs/dbraw/zinc/27/31/86/1379273186.db2.gz UIFCXYCXKAVILH-UHFFFAOYSA-N -2 3 340.166 3.138 20 30 EGEDHL C=CCN(CCC#N)Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000793566782 1309406397 /nfs/dbraw/zinc/40/63/97/1309406397.db2.gz JHZALFBAVRRKJI-UHFFFAOYSA-N -2 3 336.391 3.230 20 30 EGEDHL Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1cc(Cl)c([O-])cc1F ZINC000808113550 1317625276 /nfs/dbraw/zinc/62/52/76/1317625276.db2.gz CSZZADNTGLVROV-UHFFFAOYSA-N -2 3 340.763 3.166 20 30 EGEDHL N#CCc1cccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c1 ZINC000808113773 1317625294 /nfs/dbraw/zinc/62/52/94/1317625294.db2.gz IXLPZSFTTFNZFT-UHFFFAOYSA-N -2 3 340.763 3.052 20 30 EGEDHL [O-]c1c(C=Nn2c(=S)[n-]nc2C(F)(F)F)ccc2ccccc12 ZINC000814724178 1318806131 /nfs/dbraw/zinc/80/61/31/1318806131.db2.gz QVLSIHBYHUIMSG-UHFFFAOYSA-N -2 3 338.314 3.327 20 30 EGEDHL C=C[C@@H](Oc1[n-]c(=O)nc2nc(Br)[n-]c21)c1ccccc1 ZINC001227598105 1375450835 /nfs/dbraw/zinc/45/08/35/1375450835.db2.gz UXVADEWXKMLCNS-SECBINFHSA-N -2 3 347.172 3.127 20 30 EGEDHL CCC#C[C@H](C)Oc1cc([O-])cc2oc3c(O)ccc(=O)c-3c([O-])c12 ZINC001234125654 1376771134 /nfs/dbraw/zinc/77/11/34/1376771134.db2.gz VRTPOLISFLOQOO-JTQLQIEISA-N -2 3 340.331 3.244 20 30 EGEDHL CC#C[C@@H](CC)Oc1cc([O-])cc2oc3c(O)ccc(=O)c-3c([O-])c12 ZINC001234130290 1376773995 /nfs/dbraw/zinc/77/39/95/1376773995.db2.gz XCLYSYRIOYIPQP-LLVKDONJSA-N -2 3 340.331 3.244 20 30 EGEDHL COc1cccc(NC(=O)c2c([O-])cc3ccccc3c2[O-])c1C#N ZINC001154028131 1380185080 /nfs/dbraw/zinc/18/50/80/1380185080.db2.gz RSHDQCIYRHOLNT-UHFFFAOYSA-N -2 3 334.331 3.384 20 30 EGEDHL C=CCOc1ccccc1C=Cc1nc(C)c(CCC(=O)[O-])c(=O)[n-]1 ZINC000443445995 457767187 /nfs/dbraw/zinc/76/71/87/457767187.db2.gz SCVAWEXXDILHRH-CSKARUKUSA-N -2 3 340.379 3.243 20 30 EGEDHL O=C([O-])COc1cccc(C(=O)/C=C\c2c(F)ccc([O-])c2F)c1 ZINC000794933622 1309625391 /nfs/dbraw/zinc/62/53/91/1309625391.db2.gz JYZGTCXBYYBJMZ-XQRVVYSFSA-N -2 3 334.274 3.030 20 30 EGEDHL CC(=N[N-]c1oc(CC(C)C)nc1C#N)c1csc(C(=O)[O-])c1 ZINC000814820382 1318823748 /nfs/dbraw/zinc/82/37/48/1318823748.db2.gz AMINEZDPQCGBMC-UHFFFAOYSA-N -2 3 332.385 3.341 20 30 EGEDHL COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccc([O-])cc1C#N ZINC001191698459 1367564071 /nfs/dbraw/zinc/56/40/71/1367564071.db2.gz LIZHLKSKSHDKSH-UHFFFAOYSA-N -2 3 346.408 3.197 20 30 EGEDHL COc1ccc([C@H](CC(=O)[O-])/N=C/c2ccccc2[O-])cc1OC ZINC000737945986 576275402 /nfs/dbraw/zinc/27/54/02/576275402.db2.gz FPLPYYGTOKERNU-YRIIZNAFSA-N -2 3 329.352 3.044 20 30 EGEDHL N#C[C@@H]1CCCN(Cc2c([O-])ccc(C(=O)c3ccccc3)c2[O-])C1 ZINC000905718624 1317984484 /nfs/dbraw/zinc/98/44/84/1317984484.db2.gz COQGEBAVSKCODL-AWEZNQCLSA-N -2 3 336.391 3.064 20 30 EGEDHL N#Cc1cc([O-])ccc1[N-]S(=O)(=O)c1cc2ccccc2s1 ZINC001185463479 1387722115 /nfs/dbraw/zinc/72/21/15/1387722115.db2.gz ZTQQWIXLZNBPHI-UHFFFAOYSA-N -2 3 330.390 3.279 20 30 EGEDHL N#Cc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc([O-])cc1 ZINC001195796458 1368492163 /nfs/dbraw/zinc/49/21/63/1368492163.db2.gz NWYZKRALFBPDFZ-UHFFFAOYSA-N -2 3 342.298 3.083 20 30 EGEDHL C[C@@H]1CC(=O)C=C(Nc2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)C1 ZINC001210772957 1372424182 /nfs/dbraw/zinc/42/41/82/1372424182.db2.gz OUNAOAQDXRFVEB-JTQLQIEISA-N -2 3 347.392 3.087 20 30 EGEDHL C#C[C@H](COc1cccc(Cl)c1)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228974074 1375728578 /nfs/dbraw/zinc/72/85/78/1375728578.db2.gz ONPPACLJCZDHFT-GFCCVEGCSA-N -2 3 349.726 3.119 20 30 EGEDHL Cc1cc(Br)c([O-])c(NC(=O)c2ccc(C#N)c([O-])c2)c1 ZINC000189178133 456247782 /nfs/dbraw/zinc/24/77/82/456247782.db2.gz ADKXHLAFEIONAW-UHFFFAOYSA-N -2 3 347.168 3.293 20 30 EGEDHL CC(C)C[C@@H](C/N=C/c1cc(Br)ccc1[O-])C(=O)[O-] ZINC000736403190 575951341 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