smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(O)c(Br)ccc1CC(=O)[O-] ZINC000306285540 359538579 /nfs/dbraw/zinc/53/85/79/359538579.db2.gz VOEIPZPKZNRAIR-UHFFFAOYSA-N -1 2 256.055 1.653 10 30 CDEELM O=C([O-])C(=NN=c1[nH][nH]c(=S)s1)c1ccccc1 ZINC000584658635 346507972 /nfs/dbraw/zinc/50/79/72/346507972.db2.gz CYMKIHSIDJUBKO-YRNVUSSQSA-N -1 2 280.334 1.150 10 30 CDEELM C=CCN(CC=C)c1nnc(-c2n[nH]c(Cl)n2)n1CC ZINC001340800343 963134198 /nfs/dbraw/zinc/13/41/98/963134198.db2.gz PFIVYNSJYYEUKO-UHFFFAOYSA-N -1 2 293.762 1.915 10 30 CDEELM N#Cc1ccc(CNC(=O)c2cccc3[nH]nnc32)c(F)c1 ZINC000182786718 391837648 /nfs/dbraw/zinc/83/76/48/391837648.db2.gz NIBQROQNWAZSCO-UHFFFAOYSA-N -1 2 295.277 1.899 10 30 CDEELM N#Cc1cccc(-c2ccc(=O)c(O)c(O)c2O)c1 ZINC000013775888 342146761 /nfs/dbraw/zinc/14/67/61/342146761.db2.gz QUDIAPRCDHOPHK-UHFFFAOYSA-N -1 2 255.229 1.702 10 30 CDEELM C=C(C)C[C@@H](NC(=O)c1cccc2[nH]nnc21)C(=O)OC ZINC000601788924 344253454 /nfs/dbraw/zinc/25/34/54/344253454.db2.gz YYEXONTZRMQWHT-LLVKDONJSA-N -1 2 288.307 1.196 10 30 CDEELM COc1cc2c(c(F)c1)C(=O)N([C@@H](C)C(=O)[O-])[C@H]2C#N ZINC000071679420 176244373 /nfs/dbraw/zinc/24/43/73/176244373.db2.gz LNUOGVLOJBGIOE-WKEGUHRASA-N -1 2 278.239 1.328 10 30 CDEELM COc1cc2c(c(F)c1)C(=O)N([C@@H](C)C(=O)[O-])C2C#N ZINC000071679420 176244374 /nfs/dbraw/zinc/24/43/74/176244374.db2.gz LNUOGVLOJBGIOE-WKEGUHRASA-N -1 2 278.239 1.328 10 30 CDEELM C=C[C@H](C)ONC(=O)C[C@@H](n1cc[nH+]c1)C(F)(F)F ZINC000824233306 817505195 /nfs/dbraw/zinc/50/51/95/817505195.db2.gz RYOUHBRTLTZRFA-DTWKUNHWSA-N -1 2 277.246 1.999 10 30 CDEELM C#CCN(C)c1nnc(-c2n[nH]c(Cl)n2)n1CC1CC1 ZINC001351333463 966914633 /nfs/dbraw/zinc/91/46/33/966914633.db2.gz CQLFPDMMYRLPSX-UHFFFAOYSA-N -1 2 291.746 1.196 10 30 CDEELM CSc1[nH]c(=O)c(C(=O)[N-]OCC(C)C)cc1C#N ZINC000124526919 826228680 /nfs/dbraw/zinc/22/86/80/826228680.db2.gz HSTOPAIDBKBZLN-UHFFFAOYSA-N -1 2 281.337 1.286 10 30 CDEELM C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-] ZINC000003159388 296039165 /nfs/dbraw/zinc/03/91/65/296039165.db2.gz ZPIAJABLAZAXBG-UWTATZPHSA-N -1 2 285.115 1.409 10 30 CDEELM COCCCO[N-]C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000805037056 698959740 /nfs/dbraw/zinc/95/97/40/698959740.db2.gz JMLDGURDMULOAX-UHFFFAOYSA-N -1 2 297.336 1.079 10 30 CDEELM COc1cc2c(c(F)c1)C(=O)N(CCC(=O)[O-])[C@H]2C#N ZINC000071679423 176244165 /nfs/dbraw/zinc/24/41/65/176244165.db2.gz BCDFFSCDAQJVRR-JTQLQIEISA-N -1 2 278.239 1.329 10 30 CDEELM COc1cc2c(c(F)c1)C(=O)N(CCC(=O)[O-])C2C#N ZINC000071679423 176244166 /nfs/dbraw/zinc/24/41/66/176244166.db2.gz BCDFFSCDAQJVRR-JTQLQIEISA-N -1 2 278.239 1.329 10 30 CDEELM C[C@@H]1C[N@H+](C2CC2)CCN1C(=O)c1ccc(C#N)c(O)c1 ZINC001420971713 963395112 /nfs/dbraw/zinc/39/51/12/963395112.db2.gz FWXWJWBNPBNYTO-LLVKDONJSA-N -1 2 285.347 1.573 10 30 CDEELM O=c1[n-][nH]c(=O)n1N=Cc1cc(Cl)c(O)cc1Cl ZINC000814231606 682357537 /nfs/dbraw/zinc/35/75/37/682357537.db2.gz AMXUAMFAWVHGLG-UHFFFAOYSA-N -1 2 289.078 1.584 10 30 CDEELM CSc1[nH]c(=O)c(C(=O)[N-]OCC(F)F)cc1C#N ZINC000760140681 576460663 /nfs/dbraw/zinc/46/06/63/576460663.db2.gz FPTMTSUDBUETRR-UHFFFAOYSA-N -1 2 289.263 1.307 10 30 CDEELM N#Cc1ccc(Br)c([C@@H]([NH3+])CF)c1O ZINC000306695888 362107867 /nfs/dbraw/zinc/10/78/67/362107867.db2.gz WROKRTAMUQITMX-ZETCQYMHSA-N -1 2 259.078 1.996 10 30 CDEELM C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-] ZINC000003159387 299028827 /nfs/dbraw/zinc/02/88/27/299028827.db2.gz ZPIAJABLAZAXBG-REOHCLBHSA-N -1 2 285.115 1.409 10 30 CDEELM COc1c(F)c(F)c(C(=O)CC(=O)C(=O)[O-])c(F)c1F ZINC000103855786 533427445 /nfs/dbraw/zinc/42/74/45/533427445.db2.gz YMDQCVBKEGTZKW-RQOWECAXSA-N -1 2 294.156 1.961 10 30 CDEELM C#C[C@H](C)N(C)c1nnc(-c2n[nH]c(Cl)n2)n1CC ZINC001121679187 937880000 /nfs/dbraw/zinc/88/00/00/937880000.db2.gz LOSAMJBCKDPILM-ZETCQYMHSA-N -1 2 279.735 1.194 10 30 CDEELM N#CC1c2cc(F)cc(F)c2C(=O)N1CC(=O)[O-] ZINC000071679037 176243761 /nfs/dbraw/zinc/24/37/61/176243761.db2.gz JKSZVDVZFVZQNQ-MRVPVSSYSA-N -1 2 252.176 1.070 10 30 CDEELM N#C[C@@H]1c2cc(F)cc(F)c2C(=O)N1CC(=O)[O-] ZINC000071679037 176243764 /nfs/dbraw/zinc/24/37/64/176243764.db2.gz JKSZVDVZFVZQNQ-MRVPVSSYSA-N -1 2 252.176 1.070 10 30 CDEELM C#CC[N@H+]1CCC[C@H]1C(=O)NCc1c(O)cccc1F ZINC000928705043 747040277 /nfs/dbraw/zinc/04/02/77/747040277.db2.gz CMJQCXORKGIMCX-ZDUSSCGKSA-N -1 2 276.311 1.245 10 30 CDEELM N#CC1c2cc(F)c(F)c(F)c2C(=O)N1CC(=O)[O-] ZINC000071680064 176244655 /nfs/dbraw/zinc/24/46/55/176244655.db2.gz BZEVOOMPLVWRMV-ZCFIWIBFSA-N -1 2 270.166 1.209 10 30 CDEELM N#C[C@@H]1c2cc(F)c(F)c(F)c2C(=O)N1CC(=O)[O-] ZINC000071680064 176244657 /nfs/dbraw/zinc/24/46/57/176244657.db2.gz BZEVOOMPLVWRMV-ZCFIWIBFSA-N -1 2 270.166 1.209 10 30 CDEELM C=C[C@@H](C)O[N-]C(=O)C1=NN(c2ccccc2F)CC1=O ZINC001452732355 968169680 /nfs/dbraw/zinc/16/96/80/968169680.db2.gz CDGVZPVLTGFQHI-SECBINFHSA-N -1 2 291.282 1.953 10 30 CDEELM N#Cc1cccc(O[N-]C(=O)[C@@H](F)C(F)(F)F)c1 ZINC001642628433 1167187242 /nfs/dbraw/zinc/18/72/42/1167187242.db2.gz HWILAYRRZKXOIZ-MRVPVSSYSA-N -1 2 262.162 1.869 10 30 CDEELM C=CCO[N-]C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC001569147659 1169690773 /nfs/dbraw/zinc/69/07/73/1169690773.db2.gz HFIMMFXADZUCJG-UHFFFAOYSA-N -1 2 265.294 1.228 10 30 CDEELM N#Cc1cc(I)c(O)cc1C(=O)[O-] ZINC000307450504 391067629 /nfs/dbraw/zinc/06/76/29/391067629.db2.gz PIOXCXPRKVLIBK-UHFFFAOYSA-N -1 2 289.028 1.567 10 30 CDEELM COC(=O)C(C#N)N=Nc1cc([N+](=O)[O-])ccc1OC ZINC000000054678 355882258 /nfs/dbraw/zinc/88/22/58/355882258.db2.gz QKDTWEGKBWSMLI-NTEUORMPSA-N -1 2 278.224 1.068 10 30 CDEELM C=CC[N@@H+](Cc1nc2c(c(=O)[nH]1)COCC2)C1CC1 ZINC000878341730 819881435 /nfs/dbraw/zinc/88/14/35/819881435.db2.gz GLPVBMHIQSBWPA-UHFFFAOYSA-N -1 2 261.325 1.405 10 30 CDEELM C#C[C@@H](C)N(C)c1nnc(-c2n[nH]c(Cl)n2)n1CC ZINC001121679185 937879903 /nfs/dbraw/zinc/87/99/03/937879903.db2.gz LOSAMJBCKDPILM-SSDOTTSWSA-N -1 2 279.735 1.194 10 30 CDEELM N#CC1c2cc(F)c(F)c(F)c2C(=O)N1CCC(=O)[O-] ZINC000071680081 176244996 /nfs/dbraw/zinc/24/49/96/176244996.db2.gz NBZHWRBXQCXYCS-ZETCQYMHSA-N -1 2 284.193 1.599 10 30 CDEELM N#C[C@H]1c2cc(F)c(F)c(F)c2C(=O)N1CCC(=O)[O-] ZINC000071680081 176244997 /nfs/dbraw/zinc/24/49/97/176244997.db2.gz NBZHWRBXQCXYCS-ZETCQYMHSA-N -1 2 284.193 1.599 10 30 CDEELM C=C(C)CO[N-]C(=O)C1=NN(c2ccccc2F)CC1=O ZINC001628313831 1166062393 /nfs/dbraw/zinc/06/23/93/1166062393.db2.gz AGWGKANYLWTCGC-UHFFFAOYSA-N -1 2 291.282 1.955 10 30 CDEELM C#C[C@H](C)N(C)c1nnc(-c2n[nH]c(Cl)n2)n1CC=C ZINC001352094465 967093106 /nfs/dbraw/zinc/09/31/06/967093106.db2.gz YUPCCLZQRBIQML-QMMMGPOBSA-N -1 2 291.746 1.361 10 30 CDEELM Cc1[nH][nH]c(=NC(=O)c2cc(F)c([O-])c(Cl)c2)c1C#N ZINC000439053044 391394227 /nfs/dbraw/zinc/39/42/27/391394227.db2.gz FNPDQQQGLHNFRI-UHFFFAOYSA-N -1 2 294.673 1.762 10 30 CDEELM C=C[C@H](C)O[N-]C(=O)C1=NN(c2ccccc2F)CC1=O ZINC001452732365 968168612 /nfs/dbraw/zinc/16/86/12/968168612.db2.gz CDGVZPVLTGFQHI-VIFPVBQESA-N -1 2 291.282 1.953 10 30 CDEELM C=C(Cl)C[N@@H+](C)[C@@H](C)CNC(=O)c1c(C)nc[nH]c1=O ZINC001485341749 916856326 /nfs/dbraw/zinc/85/63/26/916856326.db2.gz MRYAGFVJSSAYSU-VIFPVBQESA-N -1 2 298.774 1.293 10 30 CDEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCCCC1 ZINC001262991033 943722073 /nfs/dbraw/zinc/72/20/73/943722073.db2.gz XBCQKRAMBYBCIN-UHFFFAOYSA-N -1 2 293.762 1.893 10 30 CDEELM N#C[C@@H]1C[N@H+](Cc2ccccc2O)CCN1C1CC1 ZINC000373240767 391112988 /nfs/dbraw/zinc/11/29/88/391112988.db2.gz UUUAREDOZBGKMA-CQSZACIVSA-N -1 2 257.337 1.564 10 30 CDEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N(C)CC1CC1 ZINC001339866721 962591412 /nfs/dbraw/zinc/59/14/12/962591412.db2.gz DYEOQIMSJITLBV-UHFFFAOYSA-N -1 2 293.762 1.749 10 30 CDEELM Cc1cc(C#N)c(=O)[n-]c1C(=O)Nc1cc(C#N)ccc1O ZINC001137934056 936437458 /nfs/dbraw/zinc/43/74/58/936437458.db2.gz GLXGWKMJNFVFIZ-UHFFFAOYSA-N -1 2 294.270 1.797 10 30 CDEELM CSc1[nH]c(=O)c(C(=O)[N-]OC2CCCC2)cc1C#N ZINC000775617182 733517194 /nfs/dbraw/zinc/51/71/94/733517194.db2.gz DZXREFZSRWZYGG-UHFFFAOYSA-N -1 2 293.348 1.985 10 30 CDEELM C=CCCO[N-]C(=O)C1=NN(c2ccccc2F)CC1=O ZINC001641575577 1167120430 /nfs/dbraw/zinc/12/04/30/1167120430.db2.gz SAZUGMTUXIGGCB-UHFFFAOYSA-N -1 2 291.282 1.955 10 30 CDEELM N#CC1c2cc(F)c(F)c(F)c2C(=O)N1CC(=O)[O-] ZINC000071680065 176245093 /nfs/dbraw/zinc/24/50/93/176245093.db2.gz BZEVOOMPLVWRMV-LURJTMIESA-N -1 2 270.166 1.209 10 30 CDEELM N#C[C@H]1c2cc(F)c(F)c(F)c2C(=O)N1CC(=O)[O-] ZINC000071680065 176245095 /nfs/dbraw/zinc/24/50/95/176245095.db2.gz BZEVOOMPLVWRMV-LURJTMIESA-N -1 2 270.166 1.209 10 30 CDEELM C#CCO[N-]C(=O)C1=NN(c2ccc(F)cc2F)CC1=O ZINC001641276642 1167092710 /nfs/dbraw/zinc/09/27/10/1167092710.db2.gz ZAFWDROKLZLOLE-UHFFFAOYSA-N -1 2 293.229 1.151 10 30 CDEELM C#CC[N@H+](Cc1nc2c(c(=O)[nH]1)COCC2)CC1CC1 ZINC001352890715 967537429 /nfs/dbraw/zinc/53/74/29/967537429.db2.gz WBOKORNCFBRCOF-UHFFFAOYSA-N -1 2 273.336 1.100 10 30 CDEELM O=C1C=C([O-])c2c(O)cc(O)c3c2C1=C(O)CC3=O ZINC000584630656 346505216 /nfs/dbraw/zinc/50/52/16/346505216.db2.gz IXKHVRYPGBLTEA-UHFFFAOYSA-N -1 2 260.201 1.757 10 30 CDEELM NC1=C([O-])C(=O)c2c(O)c(Cl)c(Cl)c(O)c2C1=O ZINC000584630885 346505913 /nfs/dbraw/zinc/50/59/13/346505913.db2.gz FQIQJHDAZHUXRC-UHFFFAOYSA-N -1 2 290.058 1.512 10 30 CDEELM COc1ccc(Cl)c2c1C(=O)N(CC(=O)[O-])[C@H]2C#N ZINC000071680843 176244945 /nfs/dbraw/zinc/24/49/45/176244945.db2.gz SDSYPWCCIIJJDG-ZETCQYMHSA-N -1 2 280.667 1.454 10 30 CDEELM COc1ccc(Cl)c2c1C(=O)N(CC(=O)[O-])C2C#N ZINC000071680843 176244946 /nfs/dbraw/zinc/24/49/46/176244946.db2.gz SDSYPWCCIIJJDG-ZETCQYMHSA-N -1 2 280.667 1.454 10 30 CDEELM C=C[C@H](C)O[N-]C(=O)[C@@H]1C(=C)[C@H]1C(=O)NO[C@@H](C)C=C ZINC000911902732 629635454 /nfs/dbraw/zinc/63/54/54/629635454.db2.gz DSSDUPVBTPXVPD-GAIPPQHRSA-N -1 2 280.324 1.033 10 30 CDEELM N#CC1c2cc(F)cc(F)c2C(=O)N1CC(=O)[O-] ZINC000071679036 176243806 /nfs/dbraw/zinc/24/38/06/176243806.db2.gz JKSZVDVZFVZQNQ-QMMMGPOBSA-N -1 2 252.176 1.070 10 30 CDEELM N#C[C@H]1c2cc(F)cc(F)c2C(=O)N1CC(=O)[O-] ZINC000071679036 176243809 /nfs/dbraw/zinc/24/38/09/176243809.db2.gz JKSZVDVZFVZQNQ-QMMMGPOBSA-N -1 2 252.176 1.070 10 30 CDEELM Cc1[nH][nH]c(=NC(=O)c2c([O-])cc(F)cc2F)c1C#N ZINC000618918865 349555287 /nfs/dbraw/zinc/55/52/87/349555287.db2.gz HUUSKTLFUXAQIQ-UHFFFAOYSA-N -1 2 278.218 1.248 10 30 CDEELM COc1cc2c(c(F)c1)C(=O)N([C@@H](C)C(=O)[O-])[C@@H]2C#N ZINC000071679418 176243996 /nfs/dbraw/zinc/24/39/96/176243996.db2.gz LNUOGVLOJBGIOE-QUBYGPBYSA-N -1 2 278.239 1.328 10 30 CDEELM COc1cc2c(c(F)c1)C(=O)N([C@@H](C)C(=O)[O-])C2C#N ZINC000071679418 176243997 /nfs/dbraw/zinc/24/39/97/176243997.db2.gz LNUOGVLOJBGIOE-QUBYGPBYSA-N -1 2 278.239 1.328 10 30 CDEELM COc1cc2c(c(F)c1)C(=O)N([C@H](C)C(=O)[O-])[C@H]2C#N ZINC000071679421 176244257 /nfs/dbraw/zinc/24/42/57/176244257.db2.gz LNUOGVLOJBGIOE-LDWIPMOCSA-N -1 2 278.239 1.328 10 30 CDEELM COc1cc2c(c(F)c1)C(=O)N([C@H](C)C(=O)[O-])C2C#N ZINC000071679421 176244259 /nfs/dbraw/zinc/24/42/59/176244259.db2.gz LNUOGVLOJBGIOE-LDWIPMOCSA-N -1 2 278.239 1.328 10 30 CDEELM CSCCO[N-]C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000794188932 791895252 /nfs/dbraw/zinc/89/52/52/791895252.db2.gz YCOWHOPDLOPGFB-UHFFFAOYSA-N -1 2 299.377 1.405 10 30 CDEELM C=CCN(C)c1nnc(-c2n[nH]c(Cl)n2)n1CC(C)C ZINC001517494441 969985135 /nfs/dbraw/zinc/98/51/35/969985135.db2.gz MIOUVAKNQAAPPS-UHFFFAOYSA-N -1 2 295.778 1.995 10 30 CDEELM N#Cc1ccc(O)c(I)c1C(=O)[O-] ZINC000307215315 360709857 /nfs/dbraw/zinc/70/98/57/360709857.db2.gz SIAZBYOKAGPHJI-UHFFFAOYSA-N -1 2 289.028 1.567 10 30 CDEELM N#Cc1cc(Br)c(O)cc1CC(=O)[O-] ZINC000307298956 367691584 /nfs/dbraw/zinc/69/15/84/367691584.db2.gz AVBQOBVZKFHULK-UHFFFAOYSA-N -1 2 256.055 1.653 10 30 CDEELM C=C[C@@H]1OCC[C@H]1CNC(=O)c1cccc2[nH]nnc21 ZINC000574565807 335029832 /nfs/dbraw/zinc/02/98/32/335029832.db2.gz DFDCYYYQEYBJOK-CABZTGNLSA-N -1 2 272.308 1.279 10 30 CDEELM C#C[C@@H](C)N(C)c1nnc(-c2n[nH]c(Cl)n2)n1CC=C ZINC001352094464 967093014 /nfs/dbraw/zinc/09/30/14/967093014.db2.gz YUPCCLZQRBIQML-MRVPVSSYSA-N -1 2 291.746 1.361 10 30 CDEELM C#CC1(O)CC[NH+]([C@@H](C)c2nc(C)cc(=O)[nH]2)CC1 ZINC000931151428 844760900 /nfs/dbraw/zinc/76/09/00/844760900.db2.gz UBRMBYHRBDLOCQ-NSHDSACASA-N -1 2 261.325 1.012 10 30 CDEELM N#C[C@H]1C[N@H+](Cc2ccccc2O)CCN1C1CC1 ZINC000373240766 391113077 /nfs/dbraw/zinc/11/30/77/391113077.db2.gz UUUAREDOZBGKMA-AWEZNQCLSA-N -1 2 257.337 1.564 10 30 CDEELM C#CC[N@H+](CC)Cc1nnc(-c2ccccc2O)o1 ZINC000878167657 698990621 /nfs/dbraw/zinc/99/06/21/698990621.db2.gz WLVAHRJJCJMMDX-UHFFFAOYSA-N -1 2 257.293 1.897 10 30 CDEELM C[C@H]1C[N@H+](C2CC2)CCN1C(=O)c1ccc(C#N)c(O)c1 ZINC001420971716 963395310 /nfs/dbraw/zinc/39/53/10/963395310.db2.gz FWXWJWBNPBNYTO-NSHDSACASA-N -1 2 285.347 1.573 10 30 CDEELM C=CCO[N-]C(=O)C1=NN(c2ccc(F)cc2F)CC1=O ZINC001627707249 1166013653 /nfs/dbraw/zinc/01/36/53/1166013653.db2.gz IBVMRQADQAVERV-UHFFFAOYSA-N -1 2 295.245 1.704 10 30 CDEELM C=C(Cl)C[N@@H+](C)[C@H](C)CNC(=O)c1c(C)nc[nH]c1=O ZINC001485341748 916853139 /nfs/dbraw/zinc/85/31/39/916853139.db2.gz MRYAGFVJSSAYSU-SECBINFHSA-N -1 2 298.774 1.293 10 30 CDEELM N#Cc1ccc(C(=O)Nc2nc(C3CCC3)n[nH]2)cc1O ZINC000188798282 264250073 /nfs/dbraw/zinc/25/00/73/264250073.db2.gz BUBFQGIKWLSJNR-UHFFFAOYSA-N -1 2 283.291 1.902 10 30 CDEELM CSc1[nH]c(=O)c(C(=O)[N-]OC(C)C)cc1C#N ZINC001468461938 970166588 /nfs/dbraw/zinc/16/65/88/970166588.db2.gz CIFICMTXTBNLKV-UHFFFAOYSA-N -1 2 267.310 1.451 10 30 CDEELM COc1cc2c(c(F)c1)C(=O)N(CCC(=O)[O-])[C@@H]2C#N ZINC000071679422 176244236 /nfs/dbraw/zinc/24/42/36/176244236.db2.gz BCDFFSCDAQJVRR-SNVBAGLBSA-N -1 2 278.239 1.329 10 30 CDEELM COc1cc2c(c(F)c1)C(=O)N(CCC(=O)[O-])C2C#N ZINC000071679422 176244237 /nfs/dbraw/zinc/24/42/37/176244237.db2.gz BCDFFSCDAQJVRR-SNVBAGLBSA-N -1 2 278.239 1.329 10 30 CDEELM C=C(C)C[C@H](NC(=O)c1cccc2[nH]nnc21)C(=O)OC ZINC000601788925 344253324 /nfs/dbraw/zinc/25/33/24/344253324.db2.gz YYEXONTZRMQWHT-NSHDSACASA-N -1 2 288.307 1.196 10 30 CDEELM C=CC[N@@H+](Cc1nc2c(c(=O)[nH]1)COCC2)[C@H](C)COC ZINC000878890290 1166265002 /nfs/dbraw/zinc/26/50/02/1166265002.db2.gz ZOGUMGFUDLQJPU-LLVKDONJSA-N -1 2 293.367 1.278 10 30 CDEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N(CC)CC ZINC001352094209 967092805 /nfs/dbraw/zinc/09/28/05/967092805.db2.gz VNTBIQAXROFRMF-UHFFFAOYSA-N -1 2 281.751 1.749 10 30 CDEELM N#CC1c2cc(F)c(F)c(F)c2C(=O)N1CCC(=O)[O-] ZINC000071680080 176244624 /nfs/dbraw/zinc/24/46/24/176244624.db2.gz NBZHWRBXQCXYCS-SSDOTTSWSA-N -1 2 284.193 1.599 10 30 CDEELM N#C[C@@H]1c2cc(F)c(F)c(F)c2C(=O)N1CCC(=O)[O-] ZINC000071680080 176244626 /nfs/dbraw/zinc/24/46/26/176244626.db2.gz NBZHWRBXQCXYCS-SSDOTTSWSA-N -1 2 284.193 1.599 10 30 CDEELM CC[C@@H]([NH2+]Cc1nncn1C)c1cccc(C#N)c1O ZINC000924643630 740533405 /nfs/dbraw/zinc/53/34/05/740533405.db2.gz LWCVXMHSIUICGW-GFCCVEGCSA-N -1 2 271.324 1.633 10 30 CDEELM C#CCO[N-]C(=O)C1=NN(c2cc(C)ccc2F)CC1=O ZINC001584286612 1172811638 /nfs/dbraw/zinc/81/16/38/1172811638.db2.gz BHCDWTOXRUNEGW-UHFFFAOYSA-N -1 2 289.266 1.320 10 30 CDEELM C#CCCCCC[N@H+]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000878622722 768815553 /nfs/dbraw/zinc/81/55/53/768815553.db2.gz SQEVRRPGHFCTTF-GFCCVEGCSA-N -1 2 262.357 1.883 10 30 CDEELM C=CCO[N-]C(=O)C1=NN(c2cc(C)ccc2F)CC1=O ZINC001468107606 970127977 /nfs/dbraw/zinc/12/79/77/970127977.db2.gz RFHRRUUASIRKFI-UHFFFAOYSA-N -1 2 291.282 1.873 10 30 CDEELM N#Cc1cc(CC(=O)[O-])cc(Br)c1O ZINC000307448831 362011738 /nfs/dbraw/zinc/01/17/38/362011738.db2.gz ZNPNFXFSWVGKAE-UHFFFAOYSA-N -1 2 256.055 1.653 10 30 CDEELM CCOCCO[N-]C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000775238711 921441953 /nfs/dbraw/zinc/44/19/53/921441953.db2.gz NOALBGSZWWOKJH-UHFFFAOYSA-N -1 2 297.336 1.079 10 30 CDEELM N#Cc1cc(C[N@@H+]2CCC[C@H](C3N=NC(=O)O3)C2)ccn1 ZINC000590737005 342586139 /nfs/dbraw/zinc/58/61/39/342586139.db2.gz HTDUQBLGILUMOP-NSHDSACASA-N -1 2 285.307 1.421 10 30 CDEELM N#Cc1cc(C[N@@H+]2CCC[C@@H](C3N=NC(=O)O3)C2)ccn1 ZINC000590737004 342586209 /nfs/dbraw/zinc/58/62/09/342586209.db2.gz HTDUQBLGILUMOP-LLVKDONJSA-N -1 2 285.307 1.421 10 30 CDEELM C=CCO[N-]C(=O)C1=NN(c2ccccc2F)CC1=O ZINC001636770899 1166697745 /nfs/dbraw/zinc/69/77/45/1166697745.db2.gz WYVRZCPIIVWHDE-UHFFFAOYSA-N -1 2 277.255 1.564 10 30 CDEELM N#Cc1ccc(Br)c([C@H]([NH3+])CF)c1O ZINC000306695887 358785250 /nfs/dbraw/zinc/78/52/50/358785250.db2.gz WROKRTAMUQITMX-SSDOTTSWSA-N -1 2 259.078 1.996 10 30 CDEELM COc1cc2c(c(F)c1)C(=O)N([C@H](C)C(=O)[O-])[C@@H]2C#N ZINC000071679419 176244047 /nfs/dbraw/zinc/24/40/47/176244047.db2.gz LNUOGVLOJBGIOE-LHLIQPBNSA-N -1 2 278.239 1.328 10 30 CDEELM COc1cc2c(c(F)c1)C(=O)N([C@H](C)C(=O)[O-])C2C#N ZINC000071679419 176244049 /nfs/dbraw/zinc/24/40/49/176244049.db2.gz LNUOGVLOJBGIOE-LHLIQPBNSA-N -1 2 278.239 1.328 10 30 CDEELM COc1ccc(Cl)c2c1C(=O)N(CC(=O)[O-])[C@@H]2C#N ZINC000071680842 176244947 /nfs/dbraw/zinc/24/49/47/176244947.db2.gz SDSYPWCCIIJJDG-SSDOTTSWSA-N -1 2 280.667 1.454 10 30 CDEELM COc1ccc(Cl)c2c1C(=O)N(CC(=O)[O-])C2C#N ZINC000071680842 176244948 /nfs/dbraw/zinc/24/49/48/176244948.db2.gz SDSYPWCCIIJJDG-SSDOTTSWSA-N -1 2 280.667 1.454 10 30 CDEELM N#Cc1ccc(CC(=O)[O-])c(Br)c1O ZINC000307641509 373970408 /nfs/dbraw/zinc/97/04/08/373970408.db2.gz IYOCBCFGLSBNEJ-UHFFFAOYSA-N -1 2 256.055 1.653 10 30 CDEELM N#Cc1nc(NC(=O)c2c([O-])cc(F)cc2F)[nH]c1C#N ZINC000066044682 392920734 /nfs/dbraw/zinc/92/07/34/392920734.db2.gz LONUTRPYTCHIMR-UHFFFAOYSA-N -1 2 289.201 1.389 10 30 CDEELM N#Cc1cccc(O[N-]C(=O)[C@H](F)C(F)(F)F)c1 ZINC001642628434 1167186681 /nfs/dbraw/zinc/18/66/81/1167186681.db2.gz HWILAYRRZKXOIZ-QMMMGPOBSA-N -1 2 262.162 1.869 10 30 CDEELM C=CCOCC[N@@H+]1CCC[C@@H]1c1ncc(OC)c(=O)[nH]1 ZINC000934278362 933919140 /nfs/dbraw/zinc/91/91/40/933919140.db2.gz FYTDZLKVWQHUDF-LLVKDONJSA-N -1 2 279.340 1.530 10 30 CDEELM