smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc([C@@H]2C(=C(O)C(C)C)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)c1 ZINC000057878114 862269379 /nfs/dbraw/zinc/26/93/79/862269379.db2.gz GSBAZNYEPNVTEE-GOSISDBHSA-N -1 0 379.412 3.818 50 30 GHEARM CC1=CC(=O)C(=C([O-])C=CC2=Cc3cc(Cl)cc(Cl)c3OC2)C(=O)O1 ZINC000255845828 857959502 /nfs/dbraw/zinc/95/95/02/857959502.db2.gz PPGYJHHYLHEGLT-RXYHWBRQSA-N -1 0 379.195 3.540 50 30 GHEARM Cc1ccc2[nH]c3c(ncn(/N=C/c4cccc(Br)c4[O-])c3=O)c2c1 ZINC000002271970 860561925 /nfs/dbraw/zinc/56/19/25/860561925.db2.gz JWIJHFGEJJQALP-ODCIPOBUSA-N -1 0 397.232 3.537 50 30 GHEARM Cc1cc([O-])c(CN2CCOCC2)c2c1C(=O)/C(=C/c1ccc(Cl)cc1)O2 ZINC000020589091 860615054 /nfs/dbraw/zinc/61/50/54/860615054.db2.gz SDKKTGWYFGECRN-WQRHYEAKSA-N -1 0 385.847 3.802 50 30 GHEARM CC[C@@H](C)NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[n-]1 ZINC000031773596 900540296 /nfs/dbraw/zinc/54/02/96/900540296.db2.gz XSVMGHRUEIBGEN-CYBMUJFWSA-N -1 0 398.532 3.613 50 30 GHEARM CCc1ccc(N2C(=O)C(=CNc3cc(Cl)ccc3C)C(=O)[N-]C2=S)cc1 ZINC000004738575 204071253 /nfs/dbraw/zinc/07/12/53/204071253.db2.gz UKXHZGGKACXLLU-CNPYVQQSSA-N -1 0 399.903 3.977 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccncc2)no1 ZINC000006275837 204173313 /nfs/dbraw/zinc/17/33/13/204173313.db2.gz JIQGGOAZNKBSOP-KRWDZBQOSA-N -1 0 395.802 3.814 50 30 GHEARM C=CCn1c(SCC(=O)[O-])nnc1-c1cc2cc(Br)ccc2o1 ZINC000072328129 519228532 /nfs/dbraw/zinc/22/85/32/519228532.db2.gz ADNGOIOAMSCYSO-UHFFFAOYSA-N -1 0 394.250 3.817 50 30 GHEARM COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000097456580 523424355 /nfs/dbraw/zinc/42/43/55/523424355.db2.gz BAUGTWJHVJOLSL-YBLIXAOFSA-N -1 0 398.440 3.636 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2)no1 ZINC000102722075 525047740 /nfs/dbraw/zinc/04/77/40/525047740.db2.gz BIJVONOQMCCBFE-GHNGSUTGSA-N -1 0 378.359 3.748 50 30 GHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2cccc(F)c2)cc1 ZINC000017145909 526022591 /nfs/dbraw/zinc/02/25/91/526022591.db2.gz ODWVEPCSZDREOX-IBGZPJMESA-N -1 0 397.402 3.577 50 30 GHEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC=C3CCCCC3=O)cc2)c1C ZINC000100669974 526641001 /nfs/dbraw/zinc/64/10/01/526641001.db2.gz XCTGZOWQJLUABL-SDNWHVSQSA-N -1 0 375.450 3.531 50 30 GHEARM O=c1c(N=Nc2ccccc2[N+](=O)[O-])c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000101414149 526948535 /nfs/dbraw/zinc/94/85/35/526948535.db2.gz XLHFZESYKVQHLF-BSYVCWPDSA-N -1 0 385.383 3.814 50 30 GHEARM O=C1c2ccc([O-])c(CN3CCOCC3)c2O/C1=C\c1cc2ccccc2o1 ZINC000009576684 527122055 /nfs/dbraw/zinc/12/20/55/527122055.db2.gz IAKZSFSSUFGZQJ-NDENLUEZSA-N -1 0 377.396 3.587 50 30 biogenic GHEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)ccc2OC)c1 ZINC000005408629 570438159 /nfs/dbraw/zinc/43/81/59/570438159.db2.gz JKEVVZMREWRPMA-UDWIEESQSA-N -1 0 384.461 3.906 50 30 GHEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)c2ccccc21 ZINC000001163421 570759750 /nfs/dbraw/zinc/75/97/50/570759750.db2.gz HCKAIRNRCQDQQH-XSFVSMFZSA-N -1 0 397.434 3.503 50 30 GHEARM CC1=CC(=O)C(=C([O-])C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)O1 ZINC000102970758 570872760 /nfs/dbraw/zinc/87/27/60/570872760.db2.gz QFNSZRXIILIRGB-MLUDITRGSA-N -1 0 398.418 3.768 50 30 GHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccccc1O ZINC000252462786 570961115 /nfs/dbraw/zinc/96/11/15/570961115.db2.gz WFTUZILCIHSAJF-UHFFFAOYSA-N -1 0 377.429 3.706 50 30 GHEARM C[C@H](Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O)C(=O)[O-] ZINC000009420135 857192253 /nfs/dbraw/zinc/19/22/53/857192253.db2.gz BNHKRLIBWBLXOX-SYEOYNTFSA-N -1 0 389.201 3.917 50 30 GHEARM COc1ccc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)c1 ZINC000252628109 882446316 /nfs/dbraw/zinc/44/63/16/882446316.db2.gz SIFLBFVAVYEOBY-UQZIKHPZSA-N -1 0 382.441 3.936 50 30 GHEARM C/C(=N\N=C1/S[C@@H](CC(=O)[O-])C(=O)N1c1ccccc1)c1ccc(C)cc1 ZINC000004480964 204046738 /nfs/dbraw/zinc/04/67/38/204046738.db2.gz BVEKQTALLSFZOA-QYDKHBMVSA-N -1 0 381.457 3.698 50 30 GHEARM COc1cc(OC)c(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)c(OC)c1 ZINC000005442991 204132246 /nfs/dbraw/zinc/13/22/46/204132246.db2.gz IFMIVHPXBFCFRS-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c1 ZINC000007995187 204257769 /nfs/dbraw/zinc/25/77/69/204257769.db2.gz LUFCZMXABMUGLW-UHFFFAOYSA-N -1 0 376.441 3.760 50 30 GHEARM N#Cc1cccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2-n2cccn2)c1 ZINC000007729047 204248084 /nfs/dbraw/zinc/24/80/84/204248084.db2.gz LIUCUELZFCMYRP-UHFFFAOYSA-N -1 0 392.362 3.564 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000008914214 204293000 /nfs/dbraw/zinc/29/30/00/204293000.db2.gz JCJDMELQQQTGDN-INIZCTEOSA-N -1 0 395.415 3.769 50 30 GHEARM COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217693744 533615260 /nfs/dbraw/zinc/61/52/60/533615260.db2.gz PXXNNVCJBVMQDF-ZDUSSCGKSA-N -1 0 386.787 3.584 50 30 biogenic GHEARM CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000034380145 521517687 /nfs/dbraw/zinc/51/76/87/521517687.db2.gz CWNMKUPTWIKJBQ-CZZIWQEQSA-N -1 0 396.424 3.737 50 30 GHEARM CN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100215296 523674761 /nfs/dbraw/zinc/67/47/61/523674761.db2.gz PDWASHCATMWKGP-LBVWADOBSA-N -1 0 388.832 3.978 50 30 GHEARM CCc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102555568 524051980 /nfs/dbraw/zinc/05/19/80/524051980.db2.gz JDEPLYXFKSEQCZ-GHNGSUTGSA-N -1 0 378.384 3.765 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccccc1 ZINC000017138493 526270088 /nfs/dbraw/zinc/27/00/88/526270088.db2.gz VOMMFMLTQUMMTK-KRWDZBQOSA-N -1 0 391.814 3.913 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2)s1 ZINC000102797676 526354923 /nfs/dbraw/zinc/35/49/23/526354923.db2.gz WCCGBZNCQJQWKU-UYTDBDHRSA-N -1 0 395.415 3.612 50 30 GHEARM Cc1nn(C)cc1/C=N/c1ccccc1NC(=O)[C@@H]1CC[C@](C)(C(=O)[O-])C1(C)C ZINC000017081052 527689118 /nfs/dbraw/zinc/68/91/18/527689118.db2.gz IBJCDXKRRNMNMA-YCYFYPMKSA-N -1 0 396.491 3.945 50 30 GHEARM COc1cc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)c(Cl)cc1[O-] ZINC000000794806 570331093 /nfs/dbraw/zinc/33/10/93/570331093.db2.gz NTNSIYAOUSYRBP-UHFFFAOYSA-N -1 0 389.802 3.848 50 30 GHEARM CCOc1cc(C=NNc2ccccc2C(=O)[O-])cc(Br)c1O ZINC000011903719 570445385 /nfs/dbraw/zinc/44/53/85/570445385.db2.gz RLVOSFCRMSIPSR-GIJQJNRQSA-N -1 0 379.210 3.698 50 30 GHEARM Cc1ccoc1C(=O)C(C#N)=C([O-])c1ccc(-c2noc(C(F)(F)F)n2)cc1 ZINC000101009788 570786245 /nfs/dbraw/zinc/78/62/45/570786245.db2.gz DXTXHOHYRKRHFR-GFCCVEGCSA-N -1 0 389.289 3.862 50 30 GHEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000101231751 570817107 /nfs/dbraw/zinc/81/71/07/570817107.db2.gz QNYSJPFLHYTQBF-SELCWUDQSA-N -1 0 383.831 3.956 50 30 GHEARM [O-]C1=C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc21 ZINC000002317084 855195766 /nfs/dbraw/zinc/19/57/66/855195766.db2.gz XWGJIOQTBKLKGX-VIFPVBQESA-N -1 0 382.178 3.809 50 30 GHEARM CCOC(=O)c1c(C)c(C)sc1/N=C/c1cc(OC)cc([N+](=O)[O-])c1[O-] ZINC000002277722 856360501 /nfs/dbraw/zinc/36/05/01/856360501.db2.gz UXRPLEBPCKOVPS-QGMBQPNBSA-N -1 0 378.406 3.915 50 30 GHEARM O=[N+]([O-])c1ccc([O-])c(/C=N\CCNc2ncc(C(F)(F)F)cc2Cl)c1 ZINC000105411173 904984602 /nfs/dbraw/zinc/98/46/02/904984602.db2.gz JEDBNGHMUXLPRT-SCDVKCJHSA-N -1 0 388.733 3.899 50 30 GHEARM COc1cc([O-])c(C(=O)/C=C/c2cc(Br)ccc2O)c(OC)c1 ZINC000004252499 204034915 /nfs/dbraw/zinc/03/49/15/204034915.db2.gz MRSLXLJJWAXVBX-HWKANZROSA-N -1 0 379.206 3.774 50 30 GHEARM O=C([O-])c1cccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)c1 ZINC000004406267 204044820 /nfs/dbraw/zinc/04/48/20/204044820.db2.gz WLFXAGRTLONPKM-UHFFFAOYSA-N -1 0 376.412 3.573 50 30 GHEARM Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000008844187 204291118 /nfs/dbraw/zinc/29/11/18/204291118.db2.gz UTGBKRMBFSSBFL-UHFFFAOYSA-N -1 0 376.441 3.760 50 30 GHEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1 ZINC000071753195 205292190 /nfs/dbraw/zinc/29/21/90/205292190.db2.gz OYHQMADIJDHFNU-CQSZACIVSA-N -1 0 385.414 3.731 50 30 GHEARM CCOC(=O)/C(=N/Nc1ccc(F)cc1F)Sc1ccccc1C(=O)[O-] ZINC000005036248 520394162 /nfs/dbraw/zinc/39/41/62/520394162.db2.gz ANZBKKYXOPUARX-QNGOZBTKSA-N -1 0 380.372 3.744 50 30 GHEARM C[C@@H](Oc1ccc2c(c1)O/C(=C/c1ccc(Br)cc1)C2=O)C(=O)[O-] ZINC000068736428 525935175 /nfs/dbraw/zinc/93/51/75/525935175.db2.gz NPVAOXSGEDEGJQ-LYQMGENXSA-N -1 0 389.201 3.917 50 30 GHEARM CN(C)C(=O)Sc1ccccc1[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000060381083 570743886 /nfs/dbraw/zinc/74/38/86/570743886.db2.gz XTQRPZHSNVASGF-UHFFFAOYSA-N -1 0 395.893 3.786 50 30 GHEARM CCCOC(=O)[C@@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000033325295 570979452 /nfs/dbraw/zinc/97/94/52/570979452.db2.gz CEVSTTJNVOTQJZ-SNVBAGLBSA-N -1 0 377.853 3.808 50 30 GHEARM Cc1cccc(/N=C2/NC(=O)/C(=C/c3ccc(O[C@H](C)C(=O)[O-])cc3)S2)c1 ZINC000002174430 570993246 /nfs/dbraw/zinc/99/32/46/570993246.db2.gz ABAPENOOLUFBBJ-GPLLRDDGSA-N -1 0 382.441 3.739 50 30 GHEARM COC(=O)C[C@H](c1ccc(SC)cc1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217910405 894660337 /nfs/dbraw/zinc/66/03/37/894660337.db2.gz FMQBOXWZNKMYGD-MRXNPFEDSA-N -1 0 382.437 3.947 50 30 biogenic GHEARM COc1cc(C=Nc2ccccc2-c2n[nH]c(=S)[n-]c2=O)cc(OC)c1OC ZINC000254383737 916594887 /nfs/dbraw/zinc/59/48/87/916594887.db2.gz JGMJTRLONLUEBZ-UHFFFAOYSA-N -1 0 398.444 3.683 50 30 GHEARM C=CCOc1cccc(C=C(Cl)c2nc3cc(C(=O)[O-])ccc3c(=O)[nH]2)c1 ZINC000007502962 919353572 /nfs/dbraw/zinc/35/35/72/919353572.db2.gz RQWFDCZOCJEHHY-YBEGLDIGSA-N -1 0 382.803 3.923 50 30 GHEARM C[C@@H]1C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@]1(C(=O)[O-])c1ccccc1 ZINC000004728638 204068930 /nfs/dbraw/zinc/06/89/30/204068930.db2.gz GZBLEGZPSIEDSO-XMKQDHCWSA-N -1 0 398.375 3.723 50 30 GHEARM O=C([O-])c1ccc(NN=Cc2cc3cc4c(cc3nc2Cl)OCCO4)cc1 ZINC000005519351 204137264 /nfs/dbraw/zinc/13/72/64/204137264.db2.gz BIZGKIVEVRIRNO-UFFVCSGVSA-N -1 0 383.791 3.804 50 30 GHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(C)cc2)cc1 ZINC000006813173 204212044 /nfs/dbraw/zinc/21/20/44/204212044.db2.gz HIUVTQPYGXESES-YDJIHCHBSA-N -1 0 393.439 3.590 50 30 GHEARM COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000006887827 204220271 /nfs/dbraw/zinc/22/02/71/204220271.db2.gz QPNLCXVVYRWMRC-UHFFFAOYSA-N -1 0 383.429 3.640 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/[C@H]4[C@@H](C)C=C(C)C[C@@H]4C)c3=O)c2c1 ZINC000008743467 204287802 /nfs/dbraw/zinc/28/78/02/204287802.db2.gz VJKINILCVSZAGY-DOPUNYGQSA-N -1 0 380.448 3.664 50 30 GHEARM CCOC(=O)c1sc([N-]c2ncc(C#N)c(-c3ccc(F)cc3)n2)nc1C ZINC000009087226 204298839 /nfs/dbraw/zinc/29/88/39/204298839.db2.gz MZQJTXGFBBZEHR-UHFFFAOYSA-N -1 0 383.408 3.840 50 30 GHEARM Cc1ccc(-c2cc(-c3c(C)nn([C@@H](C)CC(=O)[O-])c3C)nc(N)c2C#N)o1 ZINC000071416151 205283341 /nfs/dbraw/zinc/28/33/41/205283341.db2.gz FEYYENQJSCJRNZ-JTQLQIEISA-N -1 0 379.420 3.620 50 30 GHEARM Cc1[nH]c(CN2CCC(Oc3ccc4ccccc4c3)(C(=O)[O-])CC2)cc1C#N ZINC000082097469 205385801 /nfs/dbraw/zinc/38/58/01/205385801.db2.gz PZWNUYZWOVGVCF-UHFFFAOYSA-N -1 0 389.455 3.846 50 30 GHEARM COc1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)ccc1OC(C)C ZINC000004536405 533482807 /nfs/dbraw/zinc/48/28/07/533482807.db2.gz VAGMGDMHJOMKSU-SRZZPIQSSA-N -1 0 376.420 3.748 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)no1 ZINC000102802820 525046472 /nfs/dbraw/zinc/04/64/72/525046472.db2.gz HFWWQJGIZOMCOZ-HVESIFNPSA-N -1 0 382.347 3.650 50 30 GHEARM O=c1c(N=Nc2ccc3c(c2)OCO3)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000012625485 526950049 /nfs/dbraw/zinc/95/00/49/526950049.db2.gz LCZVHNJDPCUOOX-FLFQWRMESA-N -1 0 384.395 3.634 50 30 GHEARM CCN(CC)c1ccc(/C=C\C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc1 ZINC000096792828 528292914 /nfs/dbraw/zinc/29/29/14/528292914.db2.gz PUOQZLYXHARWLI-WQLSENKSSA-N -1 0 383.444 3.901 50 30 GHEARM O=S(=O)(N/N=C/c1cc(Cl)cc(Cl)c1[O-])c1ccc(Cl)cc1 ZINC000001041740 570237583 /nfs/dbraw/zinc/23/75/83/570237583.db2.gz MHURJZMYFBINGZ-REZTVBANSA-N -1 0 379.652 3.665 50 30 GHEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cccc(OCc3ccccc3Cl)c2)C1=O ZINC000001206748 570251554 /nfs/dbraw/zinc/25/15/54/570251554.db2.gz MSIFIRAWSUDMNB-SFQUDFHCSA-N -1 0 396.830 3.567 50 30 GHEARM CCOc1cccc2c1OCC(C(=O)[N-]S(=O)(=O)c1ccc(C)s1)=C2 ZINC000048529210 570252468 /nfs/dbraw/zinc/25/24/68/570252468.db2.gz BJDFRDFCWRKIEW-UHFFFAOYSA-N -1 0 379.459 3.576 50 30 GHEARM COc1ccc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1C ZINC000252591182 571001162 /nfs/dbraw/zinc/00/11/62/571001162.db2.gz AYRYCVWTMFITSM-GIKHVEQZSA-N -1 0 382.441 3.936 50 30 GHEARM CCC(C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=NNC(N)=S ZINC000252602925 571006415 /nfs/dbraw/zinc/00/64/15/571006415.db2.gz FMJOCWUEOOUVPO-INIZCTEOSA-N -1 0 395.484 3.620 50 30 GHEARM C#CCOc1cccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)c1 ZINC000100888364 838661301 /nfs/dbraw/zinc/66/13/01/838661301.db2.gz RARWNTFJZCRAOV-GZTJUZNOSA-N -1 0 394.814 3.856 50 30 GHEARM C=CCn1c(=O)c2ccc(C(=O)NCc3cccc(Cl)c3)cc2[n-]c1=S ZINC000003630110 862528062 /nfs/dbraw/zinc/52/80/62/862528062.db2.gz FCEBRPZWMYUPPM-UHFFFAOYSA-N -1 0 385.876 3.828 50 30 GHEARM O=C([O-])CCCOc1ccc(C(=O)/C=C\c2ccc(-n3cncn3)c(F)c2)cc1 ZINC000096947675 866405960 /nfs/dbraw/zinc/40/59/60/866405960.db2.gz CZWLIEHYBCLCAC-WMZJFQQLSA-N -1 0 395.390 3.546 50 30 GHEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccccc2)nc1-c1ccc(F)cc1 ZINC000096562149 914761217 /nfs/dbraw/zinc/76/12/17/914761217.db2.gz UNFXQRRBVZPLNP-UHFFFAOYSA-N -1 0 380.404 3.591 50 30 GHEARM COc1ccc(N=Nc2c(C)[n-]n(-c3cccc(C(F)(F)F)c3)c2=O)cc1 ZINC000254754198 916976073 /nfs/dbraw/zinc/97/60/73/916976073.db2.gz DRRKLVUJANCNAJ-UHFFFAOYSA-N -1 0 376.338 3.905 50 30 GHEARM COc1ccc2c(c1)[nH]c1c2nc([O-])n(/N=C/[C@@H]2[C@H](C)C=C(C)C[C@H]2C)c1=O ZINC000245325718 231040680 /nfs/dbraw/zinc/04/06/80/231040680.db2.gz HSDNTQVKHHCNKZ-AQYSRGBPSA-N -1 0 380.448 3.664 50 30 GHEARM CC1(C)Cc2c(C#N)c(NC(=O)[C@@H]3CC(Cl)=CC[C@H]3C(=O)[O-])sc2CO1 ZINC000004181122 204031639 /nfs/dbraw/zinc/03/16/39/204031639.db2.gz RNRTXPUGQROPJP-GHMZBOCLSA-N -1 0 394.880 3.643 50 30 GHEARM C=CCN1c2ccccc2C(=N[N-]c2oc(-c3ccc(C)cc3)nc2C#N)C1=O ZINC000004812651 204078056 /nfs/dbraw/zinc/07/80/56/204078056.db2.gz LPJJBLPIYLGPSV-PLRJNAJWSA-N -1 0 383.411 3.871 50 30 GHEARM CCOc1cccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)c1O ZINC000005025080 204103170 /nfs/dbraw/zinc/10/31/70/204103170.db2.gz BFSCZGVBOPDNLF-FPIDQHAWSA-N -1 0 398.440 3.723 50 30 GHEARM N#Cc1cccc([N-]S(=O)(=O)c2ccc(-c3nnc(C4CCC4)o3)s2)c1 ZINC000064920566 205201152 /nfs/dbraw/zinc/20/11/52/205201152.db2.gz BFJRXQARGJAAFN-UHFFFAOYSA-N -1 0 386.458 3.738 50 30 GHEARM CC1=CC(=O)C(=C([O-])C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)O1 ZINC000102970759 520852766 /nfs/dbraw/zinc/85/27/66/520852766.db2.gz QFNSZRXIILIRGB-GNNUASRNSA-N -1 0 398.418 3.768 50 30 GHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000017920678 525219122 /nfs/dbraw/zinc/21/91/22/525219122.db2.gz ZAZKSVPGZDKBSD-GOSISDBHSA-N -1 0 394.383 3.676 50 30 GHEARM Cc1ccccc1[C@H]1C(=C(O)C2CC2)C(=O)C(=O)N1c1cccc(C(=O)[O-])c1 ZINC000013275932 525432931 /nfs/dbraw/zinc/43/29/31/525432931.db2.gz KVWBFIXMKVKEMR-SFHVURJKSA-N -1 0 377.396 3.572 50 30 GHEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccnc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102649432 526957949 /nfs/dbraw/zinc/95/79/49/526957949.db2.gz PVGMBBAUNWHESG-GHNGSUTGSA-N -1 0 391.814 3.756 50 30 GHEARM O=C1c2ccccc2C2=NC3=C(C(=O)CCC3)[C@@H](c3cc([N+](=O)[O-])ccc3[O-])[C@H]12 ZINC000096307124 527133039 /nfs/dbraw/zinc/13/30/39/527133039.db2.gz QRCWIPYHIWGVDI-QUCCMNQESA-N -1 0 388.379 3.707 50 30 GHEARM O=C([O-])c1ccccc1-c1ccc(CN=Nc2ncc(F)c(N3CCCC3)n2)o1 ZINC000226095125 570641616 /nfs/dbraw/zinc/64/16/16/570641616.db2.gz QMFQSRBUUYCJRC-KSEXSDGBSA-N -1 0 395.394 3.620 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)no1 ZINC000005800504 570693558 /nfs/dbraw/zinc/69/35/58/570693558.db2.gz KRFDEAXWCHZGTH-GOSISDBHSA-N -1 0 378.359 3.905 50 30 GHEARM N#CC1(C#N)C(=N)C(C(=O)[O-])=C2CCCC[C@@H]2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000001055159 570747811 /nfs/dbraw/zinc/74/78/11/570747811.db2.gz MEZXQYPDQNNHAC-HOCLYGCPSA-N -1 0 387.361 3.860 50 30 GHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(OC)c2OC)cc1 ZINC000005959533 570809143 /nfs/dbraw/zinc/80/91/43/570809143.db2.gz GUFLRXPCTCKVDD-UDWIEESQSA-N -1 0 384.461 3.906 50 30 GHEARM CCOC(=O)N=c1[n-]nc(SCC(=O)Nc2c(C)cccc2CC)s1 ZINC000032891734 570889308 /nfs/dbraw/zinc/88/93/08/570889308.db2.gz SGHOXDWBGZBXHH-UHFFFAOYSA-N -1 0 380.495 3.722 50 30 GHEARM C#Cc1cccc(N2C(=O)c3ccc(Oc4ccc(C(=O)[O-])cc4)cc3C2=O)c1 ZINC000001421597 570998878 /nfs/dbraw/zinc/99/88/78/570998878.db2.gz VPHGWNWXBFLCJO-UHFFFAOYSA-N -1 0 383.359 3.959 50 30 GHEARM O=C(C=Cc1ccc2c(c1)OCCO2)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000046928882 841921143 /nfs/dbraw/zinc/92/11/43/841921143.db2.gz PZDYAQPPNIHCLL-DJWKRKHSSA-N -1 0 385.850 3.531 50 30 GHEARM C[C@H](c1ccccc1)n1cc(C(=O)c2cc(Cl)ccc2[O-])cc(C#N)c1=O ZINC000003251267 862284044 /nfs/dbraw/zinc/28/40/44/862284044.db2.gz OHNLTYHBJFIHNE-CYBMUJFWSA-N -1 0 378.815 3.919 50 30 GHEARM COc1cccc(C=CC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2F)c1OC ZINC000064695664 877302096 /nfs/dbraw/zinc/30/20/96/877302096.db2.gz RFXJWLHBYRZSPY-RMKNXTFCSA-N -1 0 399.827 3.855 50 30 GHEARM N#Cc1cccc(S(=O)(=O)[N-]c2cnn(-c3ccccc3)c2C(F)(F)F)c1 ZINC000096005694 914004765 /nfs/dbraw/zinc/00/47/65/914004765.db2.gz GRFBQLPINXEZRK-UHFFFAOYSA-N -1 0 392.362 3.564 50 30 GHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(Oc3ccccc3F)c(F)c2)C(=O)O1 ZINC000103908770 904516465 /nfs/dbraw/zinc/51/64/65/904516465.db2.gz BGUZVLXDHJYGEL-IEJURRBGSA-N -1 0 384.334 3.985 50 30 GHEARM C[C@@H](Oc1cccc(C(=O)/C=C\c2cc(Cl)ccc2[N+](=O)[O-])c1)C(=O)[O-] ZINC000098055970 916132713 /nfs/dbraw/zinc/13/27/13/916132713.db2.gz VDTUSEWVWCOORS-UIJKISKDSA-N -1 0 375.764 3.996 50 30 GHEARM O=C([O-])c1cccc(Cn2c(=O)sc(C=NNc3ccccc3)c2Cl)c1 ZINC000004889167 204086964 /nfs/dbraw/zinc/08/69/64/204086964.db2.gz FTRYOLWOFSWBTH-KEBDBYFISA-N -1 0 387.848 3.756 50 30 GHEARM C/C(=N\N=C1/S[C@H](CC(=O)[O-])C(=O)N1c1ccccc1)c1ccc(C)cc1 ZINC000004480965 204047279 /nfs/dbraw/zinc/04/72/79/204047279.db2.gz BVEKQTALLSFZOA-ADEQNGSFSA-N -1 0 381.457 3.698 50 30 GHEARM Cc1ccc(-c2nc(S[C@H](C)C(=O)Nc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000005238312 204120354 /nfs/dbraw/zinc/12/03/54/204120354.db2.gz UHIGHIJJTSPAFX-CQSZACIVSA-N -1 0 390.468 3.736 50 30 GHEARM O=C1C(=O)N(c2nncs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000005818994 204153498 /nfs/dbraw/zinc/15/34/98/204153498.db2.gz RLXOITMWCFZYLU-OAHLLOKOSA-N -1 0 399.378 3.599 50 30 GHEARM O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000005678825 204145617 /nfs/dbraw/zinc/14/56/17/204145617.db2.gz SFNXYZZPMDZJNY-MDWZMJQESA-N -1 0 375.793 3.845 50 30 GHEARM Cc1ccc(-c2csc(C(C#N)=C3[N-]S(=O)(=O)c4ccccc43)n2)cc1 ZINC000005683951 204145976 /nfs/dbraw/zinc/14/59/76/204145976.db2.gz CNTLCFDPHNRZJJ-HNNXBMFYSA-N -1 0 379.466 3.917 50 30 GHEARM Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c1 ZINC000008654651 204282454 /nfs/dbraw/zinc/28/24/54/204282454.db2.gz RKPQYDMHHLLSIZ-UHFFFAOYSA-N -1 0 390.468 3.656 50 30 GHEARM Cc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000008996916 204296266 /nfs/dbraw/zinc/29/62/66/204296266.db2.gz JHWLZFCJKWRFNJ-CQSZACIVSA-N -1 0 383.454 3.691 50 30 GHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2)s1 ZINC000009088626 204298034 /nfs/dbraw/zinc/29/80/34/204298034.db2.gz HMJBQBWHYQDVFW-ZDUSSCGKSA-N -1 0 399.453 3.636 50 30 GHEARM Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000019208986 204629259 /nfs/dbraw/zinc/62/92/59/204629259.db2.gz NZQDUVCTGOUQIV-SFHVURJKSA-N -1 0 399.830 3.701 50 30 GHEARM O=[N+]([O-])c1ccc(C=Nn2c(Cc3c[nH]c4ccccc34)n[n-]c2=S)cc1 ZINC000040395730 206192889 /nfs/dbraw/zinc/19/28/89/206192889.db2.gz RVXVSOOTCMKXEA-KEBDBYFISA-N -1 0 378.417 3.803 50 30 GHEARM CC(C)(O)C#Cc1ccccc1C(=O)N[C@H](CSCc1ccccc1)C(=O)[O-] ZINC000082067931 519332490 /nfs/dbraw/zinc/33/24/90/519332490.db2.gz LGCGKVYOFMVBLF-LJQANCHMSA-N -1 0 397.496 3.500 50 30 GHEARM CCOc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2F)cc1OC ZINC000064695998 570522193 /nfs/dbraw/zinc/52/21/93/570522193.db2.gz HOBBZCNZDAPFGI-UHFFFAOYSA-N -1 0 387.816 3.580 50 30 GHEARM O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000036185351 570563075 /nfs/dbraw/zinc/56/30/75/570563075.db2.gz IDKSSGRHNCZDIO-ZVBGSRNCSA-N -1 0 392.396 3.621 50 30 GHEARM CC(C)=C[C@H]1[C@H](C(=O)[N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)C1(C)C ZINC000042338772 570890272 /nfs/dbraw/zinc/89/02/72/570890272.db2.gz ITSZTNKNPIXLEP-WMLDXEAASA-N -1 0 379.478 3.732 50 30 GHEARM COc1ccc2c(c1)[nH]c1c2nc([O-])n(N=C[C@@H]2[C@@H](C)C=C(C)C[C@@H]2C)c1=O ZINC000253532948 855653731 /nfs/dbraw/zinc/65/37/31/855653731.db2.gz HSDNTQVKHHCNKZ-HEHGZKQESA-N -1 0 380.448 3.664 50 30 GHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccc(N(C)C)cc2)c1OC ZINC000005810205 204152415 /nfs/dbraw/zinc/15/24/15/204152415.db2.gz IMHXHWVJWYIXFA-UDWIEESQSA-N -1 0 383.477 3.573 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(F)cc1 ZINC000005491338 204136709 /nfs/dbraw/zinc/13/67/09/204136709.db2.gz IJMNGIXMOYWUCV-KRWDZBQOSA-N -1 0 393.349 3.538 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2F)no1 ZINC000006412922 204176994 /nfs/dbraw/zinc/17/69/94/204176994.db2.gz XAYCQWZKMLVTIA-MRXNPFEDSA-N -1 0 384.388 3.967 50 30 GHEARM CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1O[C@H](C)C(=O)[O-] ZINC000009264224 520643900 /nfs/dbraw/zinc/64/39/00/520643900.db2.gz WOKIMBQUJQYNMW-LGVXEURYSA-N -1 0 398.459 3.524 50 30 GHEARM CN1CCN(c2ccc(C([O-])=C(C#N)c3nc4ccccc4s3)cc2F)CC1 ZINC000095456249 523926334 /nfs/dbraw/zinc/92/63/34/523926334.db2.gz FRPUUBYGUWDOPJ-HNNXBMFYSA-N -1 0 394.475 3.677 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/[C@H]4CC(C)=C(C)C[C@H]4C)c3=O)c2c1 ZINC000009166235 525484723 /nfs/dbraw/zinc/48/47/23/525484723.db2.gz ZPDWUVYSLUJLPN-XGJDRYDNSA-N -1 0 380.448 3.808 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000017057967 526029951 /nfs/dbraw/zinc/02/99/51/526029951.db2.gz SIGOKSIQDVLCCN-MRXNPFEDSA-N -1 0 395.415 3.769 50 30 GHEARM O=C1C(=O)N(c2ccccn2)[C@H](c2cccnc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102649430 526957675 /nfs/dbraw/zinc/95/76/75/526957675.db2.gz PVGMBBAUNWHESG-SELCWUDQSA-N -1 0 391.814 3.756 50 30 GHEARM Cc1nn(C)cc1/C=N/c1ccccc1NC(=O)[C@H]1CC[C@](C)(C(=O)[O-])C1(C)C ZINC000017081053 527688854 /nfs/dbraw/zinc/68/88/54/527688854.db2.gz IBJCDXKRRNMNMA-ZSVBHWRJSA-N -1 0 396.491 3.945 50 30 GHEARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(=O)C1(c2ccc(F)cc2)CCC1 ZINC000048450944 570251173 /nfs/dbraw/zinc/25/11/73/570251173.db2.gz UEAOQVUFJZYLQT-UHFFFAOYSA-N -1 0 392.408 3.809 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)no1 ZINC000005053348 570406629 /nfs/dbraw/zinc/40/66/29/570406629.db2.gz PWSVPBVYJBWRRP-SFHVURJKSA-N -1 0 378.384 3.976 50 30 GHEARM CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000001850714 570437660 /nfs/dbraw/zinc/43/76/60/570437660.db2.gz FQOPIXYYQNPIJZ-QGMBQPNBSA-N -1 0 392.824 3.537 50 30 GHEARM CCCCCCCCNC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000001873079 570438423 /nfs/dbraw/zinc/43/84/23/570438423.db2.gz DBXXIMZHBOUMSC-SSZFMOIBSA-N -1 0 377.872 3.757 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)no1 ZINC000006908749 570698719 /nfs/dbraw/zinc/69/87/19/570698719.db2.gz CQSPGVSAPQEVNI-SFHVURJKSA-N -1 0 378.359 3.905 50 30 GHEARM CCOC(=O)N=c1[n-]nc(SCC(=O)Nc2ccc(F)c(Cl)c2)s1 ZINC000032891689 570889406 /nfs/dbraw/zinc/88/94/06/570889406.db2.gz ZCZSEYTTYXZXDL-UHFFFAOYSA-N -1 0 390.849 3.643 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2ccc(F)cc2)cc1 ZINC000104193525 570898149 /nfs/dbraw/zinc/89/81/49/570898149.db2.gz PXBFNQPBLYLHMR-UYTDBDHRSA-N -1 0 395.415 3.612 50 30 GHEARM CCC(C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=NNC(N)=S ZINC000252602926 571006730 /nfs/dbraw/zinc/00/67/30/571006730.db2.gz FMJOCWUEOOUVPO-MRXNPFEDSA-N -1 0 395.484 3.620 50 30 GHEARM C=CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000004703216 571042427 /nfs/dbraw/zinc/04/24/27/571042427.db2.gz ZJDFKXBXDDTQPK-WOJGMQOQSA-N -1 0 389.386 3.633 50 30 GHEARM COc1ccc2c(c1)[nH]c1c2nc([O-])n(N=C[C@@H]2[C@H](C)C=C(C)C[C@@H]2C)c1=O ZINC000253532946 855653679 /nfs/dbraw/zinc/65/36/79/855653679.db2.gz HSDNTQVKHHCNKZ-DVOMOZLQSA-N -1 0 380.448 3.664 50 30 GHEARM C[C@H]1C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@@]1(C(=O)[O-])c1ccccc1 ZINC000004728642 204068847 /nfs/dbraw/zinc/06/88/47/204068847.db2.gz GZBLEGZPSIEDSO-OQGZCZJCSA-N -1 0 398.375 3.723 50 30 GHEARM CCCCc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000004738550 204071308 /nfs/dbraw/zinc/07/13/08/204071308.db2.gz GPYXHILDMUQCRY-XNQWGTPPSA-N -1 0 381.407 3.770 50 30 GHEARM O=c1oc2ccccc2c([O-])c1C=Nc1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000005001264 204100545 /nfs/dbraw/zinc/10/05/45/204100545.db2.gz OHCLXPQNTMYTPF-JYRVWZFOSA-N -1 0 392.392 3.637 50 30 GHEARM COc1cc(S(=O)(=O)[N-]c2cc(C)cc(C)c2C#N)c(OC)cc1Cl ZINC000005579177 204141824 /nfs/dbraw/zinc/14/18/24/204141824.db2.gz YXAZJPDXYDDGHQ-UHFFFAOYSA-N -1 0 380.853 3.647 50 30 GHEARM CCc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccco3)c(C#N)c(=O)[n-]2)cc1 ZINC000006908051 204222653 /nfs/dbraw/zinc/22/26/53/204222653.db2.gz QPWDUSNWISFMRN-GFCCVEGCSA-N -1 0 394.456 3.583 50 30 GHEARM C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C1=O ZINC000002938276 206030627 /nfs/dbraw/zinc/03/06/27/206030627.db2.gz YHCXZZZOBKHLPP-DHDCSXOGSA-N -1 0 387.800 3.968 50 30 GHEARM COc1ccc(OC)c(C([O-])=CC(=O)C(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000101355627 524802803 /nfs/dbraw/zinc/80/28/03/524802803.db2.gz FZPQNPCTBOXSGR-SXGWCWSVSA-N -1 0 379.771 3.760 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccncc2)no1 ZINC000102535907 525048467 /nfs/dbraw/zinc/04/84/67/525048467.db2.gz PZMMAVUUIWHKSZ-HVESIFNPSA-N -1 0 395.802 3.658 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)COc2ccc(C(C)C)c(C)c2)n1 ZINC000006607519 526400840 /nfs/dbraw/zinc/40/08/40/526400840.db2.gz SQVHRNWEDXFNTN-KRWDZBQOSA-N -1 0 386.473 3.682 50 30 GHEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(F)cc1 ZINC000102929165 526955726 /nfs/dbraw/zinc/95/57/26/526955726.db2.gz LDBZFJATXOEONS-NHFXJNLRSA-N -1 0 388.398 3.843 50 30 GHEARM COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000012347888 570370593 /nfs/dbraw/zinc/37/05/93/570370593.db2.gz JZLDBRJCZNXPDU-IBGZPJMESA-N -1 0 387.439 3.739 50 30 GHEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccccc2C)cc(OC)c1OC ZINC000006056039 570465203 /nfs/dbraw/zinc/46/52/03/570465203.db2.gz MHAHUGJVOKLBBX-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(O)c2)no1 ZINC000005800489 570693627 /nfs/dbraw/zinc/69/36/27/570693627.db2.gz JKXFAMAFOMJDIO-GOSISDBHSA-N -1 0 394.358 3.611 50 30 GHEARM CN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 ZINC000102797440 570864187 /nfs/dbraw/zinc/86/41/87/570864187.db2.gz OUERWONKTUXTME-VZHUHSAUSA-N -1 0 390.208 3.640 50 30 GHEARM COc1ccc2c(c1)[nH]c1c2nc([O-])n(/N=C/[C@@H]2[C@@H](C)C=C(C)C[C@@H]2C)c1=O ZINC000016977294 570936596 /nfs/dbraw/zinc/93/65/96/570936596.db2.gz HSDNTQVKHHCNKZ-ZHVQJHEJSA-N -1 0 380.448 3.664 50 30 GHEARM CCCCCCCCCNC(=O)c1c([O-])c2cc(OC)c(OC)cc2[nH]c1=O ZINC000002145431 570971231 /nfs/dbraw/zinc/97/12/31/570971231.db2.gz JZNSQUHXSKNYFS-UHFFFAOYSA-N -1 0 390.480 3.731 50 30 biogenic GHEARM CCNc1c2ccccc2oc(=O)c1N/C([O-])=N/c1cc(OC)cc(OC)c1 ZINC000045896284 570998609 /nfs/dbraw/zinc/99/86/09/570998609.db2.gz FMGNBLPCUAAYPB-UHFFFAOYSA-N -1 0 383.404 3.900 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)no1 ZINC000008556471 856260859 /nfs/dbraw/zinc/26/08/59/856260859.db2.gz KSMZXWXFGSKSHX-MRXNPFEDSA-N -1 0 384.388 3.967 50 30 GHEARM CN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100260872 530039664 /nfs/dbraw/zinc/03/96/64/530039664.db2.gz KUUNKBNNOIIUOH-NPQTWSAXSA-N -1 0 388.832 3.978 50 30 GHEARM COc1ccc(OC)c(C=Nn2c(=S)[n-]nc2-c2ccc(N(C)C)cc2)c1 ZINC000005810148 204152544 /nfs/dbraw/zinc/15/25/44/204152544.db2.gz BXYOIBARHNNKHU-UDWIEESQSA-N -1 0 383.477 3.573 50 30 GHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)ccc1OC(C)=O ZINC000005647214 204144930 /nfs/dbraw/zinc/14/49/30/204144930.db2.gz NKEMOJKSBAPVSL-RGVLZGJSSA-N -1 0 382.445 3.732 50 30 GHEARM CC(C)c1nn2c(nc(C(C)C)c2S(=O)(=O)[N-]c2ccc(C#N)cc2)s1 ZINC000065184046 205215522 /nfs/dbraw/zinc/21/55/22/205215522.db2.gz MMOMTHTXTDBOGE-UHFFFAOYSA-N -1 0 389.506 3.710 50 30 GHEARM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ncc(Br)cc2C#N)cc1 ZINC000225396076 206045350 /nfs/dbraw/zinc/04/53/50/206045350.db2.gz BJHWTZZQBYVMGH-UHFFFAOYSA-N -1 0 394.294 3.814 50 30 GHEARM CCOc1ccc(OCc2ccc(C=Nn3c(=S)[n-]nc3C(F)F)o2)cc1 ZINC000008324335 521181518 /nfs/dbraw/zinc/18/15/18/521181518.db2.gz UXXNCVCCSJMTOK-AWQFTUOYSA-N -1 0 394.403 3.957 50 30 GHEARM C[C@H](NC(=S)N[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 ZINC000013545175 525917552 /nfs/dbraw/zinc/91/75/52/525917552.db2.gz NJKJUYGXSLUQBD-AWEZNQCLSA-N -1 0 391.562 3.814 50 30 GHEARM CSc1ccc(Cl)c(C(=O)[N-]S(=O)(=O)c2nc3ccccc3[nH]2)c1 ZINC000069516097 526010186 /nfs/dbraw/zinc/01/01/86/526010186.db2.gz GNVULLANHNFOIH-UHFFFAOYSA-N -1 0 381.866 3.632 50 30 GHEARM COc1cccc(C(=O)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1OC ZINC000048408630 570250234 /nfs/dbraw/zinc/25/02/34/570250234.db2.gz BBCDFLHFGATWLI-UHFFFAOYSA-N -1 0 390.244 3.704 50 30 GHEARM CCOc1cc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2F)ccc1OC ZINC000058376861 570729690 /nfs/dbraw/zinc/72/96/90/570729690.db2.gz YOKPCCQBCXWJRX-UHFFFAOYSA-N -1 0 387.816 3.580 50 30 GHEARM COc1cc2c(c(OC)c1)[C@@H](c1ccc(C(=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000018198369 570809401 /nfs/dbraw/zinc/80/94/01/570809401.db2.gz GJWRLPLRSDAMCB-IBGZPJMESA-N -1 0 379.412 3.967 50 30 GHEARM O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(F)cc1 ZINC000102577780 570852868 /nfs/dbraw/zinc/85/28/68/570852868.db2.gz SGKBXOFVJVRCPX-GOSISDBHSA-N -1 0 375.403 3.869 50 30 GHEARM CCOC(=O)N=c1[n-]nc(SCC(=O)Nc2c(C)cc(C)cc2C)s1 ZINC000032891717 570889318 /nfs/dbraw/zinc/88/93/18/570889318.db2.gz MWCMLZYCGROPTC-UHFFFAOYSA-N -1 0 380.495 3.776 50 30 GHEARM CC[C@H](C[N-]S(=O)(=O)c1oc(-c2ccc(C)cc2)nc1C#N)c1ccccc1 ZINC000098086571 570992073 /nfs/dbraw/zinc/99/20/73/570992073.db2.gz QGKKZAWQAPLCRA-MRXNPFEDSA-N -1 0 395.484 3.994 50 30 GHEARM CSc1ccc(Cl)c(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)c1 ZINC000007984339 862963897 /nfs/dbraw/zinc/96/38/97/862963897.db2.gz PKOBNRLYRYWTSH-LBPRGKRZSA-N -1 0 380.878 3.860 50 30 GHEARM C=CCOc1ccc(/C=C2\SC(=S)N([C@H](CCC)C(=O)[O-])C2=O)cc1 ZINC000002437011 859120846 /nfs/dbraw/zinc/12/08/46/859120846.db2.gz CPFLMPVQFKYZFT-ADVGAGMGSA-N -1 0 377.487 3.706 50 30 GHEARM CC(C)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)cc1 ZINC000022468172 861130298 /nfs/dbraw/zinc/13/02/98/861130298.db2.gz DGANBUKSSCOBGI-HMAPJEAMSA-N -1 0 392.499 3.879 50 30 GHEARM COc1ccc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1C ZINC000252629391 882681080 /nfs/dbraw/zinc/68/10/80/882681080.db2.gz UEXVXMUUOLKULW-LXBZPWOBSA-N -1 0 382.441 3.936 50 30 GHEARM COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)[n-]c(=O)c2C#N)cc1 ZINC000012370981 898902043 /nfs/dbraw/zinc/90/20/43/898902043.db2.gz WRTGRSZMZPEJCW-UHFFFAOYSA-N -1 0 392.411 3.615 50 30 GHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCO2)[C@H]1C[C@H]1c1cccc(Cl)c1 ZINC000050204649 230935075 /nfs/dbraw/zinc/93/50/75/230935075.db2.gz SUQUXFYWSWSJRO-GJZGRUSLSA-N -1 0 393.848 3.560 50 30 GHEARM C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])C(C)C)C2=O)cc1 ZINC000001902001 203778895 /nfs/dbraw/zinc/77/88/95/203778895.db2.gz MIXUULFVYNDRDI-BAAYTWLHSA-N -1 0 377.487 3.562 50 30 GHEARM O=C([O-])c1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1 ZINC000005156284 204115780 /nfs/dbraw/zinc/11/57/80/204115780.db2.gz GUHNZPXOMUIUMH-XCVCLJGOSA-N -1 0 378.165 3.886 50 30 GHEARM CCc1ccc2nc3[n-]c(NN=Cc4cccc(OC)c4OC)nnc-3c2c1 ZINC000005029206 204104670 /nfs/dbraw/zinc/10/46/70/204104670.db2.gz NZEZCNJCSKXQER-SRZZPIQSSA-N -1 0 376.420 3.532 50 30 GHEARM N#Cc1cccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccccc2)c1 ZINC000006315304 204173802 /nfs/dbraw/zinc/17/38/02/204173802.db2.gz DKIQCKJTARKUJO-UHFFFAOYSA-N -1 0 377.425 3.611 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)o1 ZINC000006428307 204178927 /nfs/dbraw/zinc/17/89/27/204178927.db2.gz PVSZHJRLWWXDMC-QGZVFWFLSA-N -1 0 382.347 3.806 50 30 GHEARM CCCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000043481991 205083177 /nfs/dbraw/zinc/08/31/77/205083177.db2.gz XSDVSOQSNGGUFY-GWSKAPOCSA-N -1 0 382.541 3.823 50 30 in-vitro GHEARM Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000064844668 205198570 /nfs/dbraw/zinc/19/85/70/205198570.db2.gz CQJJTWIJXMOATA-UHFFFAOYSA-N -1 0 386.458 3.656 50 30 GHEARM Cc1nn(C)cc1/C=N/c1ccccc1NC(=O)[C@H]1CC[C@@](C)(C(=O)[O-])C1(C)C ZINC000002735401 206212766 /nfs/dbraw/zinc/21/27/66/206212766.db2.gz IBJCDXKRRNMNMA-BWYWKRLTSA-N -1 0 396.491 3.945 50 30 GHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCCCC1 ZINC000100507703 520896577 /nfs/dbraw/zinc/89/65/77/520896577.db2.gz SUTMAUCYNKOGJX-GFMRDNFCSA-N -1 0 389.459 3.503 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccs2)no1 ZINC000102804002 525047466 /nfs/dbraw/zinc/04/74/66/525047466.db2.gz UBMMQXOQRRKZOQ-UYTDBDHRSA-N -1 0 384.388 3.810 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(-c3ccccc3F)o2)n1 ZINC000006648693 526426362 /nfs/dbraw/zinc/42/63/62/526426362.db2.gz HHZFHSDZHUGOGL-CYBMUJFWSA-N -1 0 384.388 3.884 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)C=Cc2c(F)cccc2Cl)n1 ZINC000006607480 526426634 /nfs/dbraw/zinc/42/66/34/526426634.db2.gz UVWKLRJHWHGIPB-BTDICHCPSA-N -1 0 378.812 3.677 50 30 GHEARM O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000021722508 527571482 /nfs/dbraw/zinc/57/14/82/527571482.db2.gz JRHQAHSZVOLPLR-OAQYLSRUSA-N -1 0 380.400 3.651 50 30 GHEARM C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)CC1 ZINC000033115482 570312186 /nfs/dbraw/zinc/31/21/86/570312186.db2.gz WJMMWKUYMMEFPZ-UHFFFAOYSA-N -1 0 398.528 3.746 50 30 GHEARM CCOC(=O)N=c1[n-]nc(SCC(=O)Nc2ccc(Cl)cc2F)s1 ZINC000032891715 570889279 /nfs/dbraw/zinc/88/92/79/570889279.db2.gz BROXTVGTLHXRCE-UHFFFAOYSA-N -1 0 390.849 3.643 50 30 GHEARM CC[C@@H](C[N-]S(=O)(=O)c1oc(-c2ccc(C)cc2)nc1C#N)c1ccccc1 ZINC000098086570 570992179 /nfs/dbraw/zinc/99/21/79/570992179.db2.gz QGKKZAWQAPLCRA-INIZCTEOSA-N -1 0 395.484 3.994 50 30 GHEARM COc1ccc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1C ZINC000252591183 571001047 /nfs/dbraw/zinc/00/10/47/571001047.db2.gz AYRYCVWTMFITSM-UQZIKHPZSA-N -1 0 382.441 3.936 50 30 GHEARM C#CCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)c2ccccc21 ZINC000004845877 571042889 /nfs/dbraw/zinc/04/28/89/571042889.db2.gz HCKAIRNRCQDQQH-ZHZULCJRSA-N -1 0 397.434 3.503 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(N=C[C@H]4[C@@H](C)C=C(C)C[C@@H]4C)c3=O)c2c1 ZINC000253532986 916083217 /nfs/dbraw/zinc/08/32/17/916083217.db2.gz VJKINILCVSZAGY-XEZPLFJOSA-N -1 0 380.448 3.664 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)C2(c3ccc(Cl)cc3)CCC2)n1 ZINC000007777313 230857949 /nfs/dbraw/zinc/85/79/49/230857949.db2.gz GLPQZKGLMQFMEZ-OAHLLOKOSA-N -1 0 388.876 3.946 50 30 GHEARM CCc1ccc(N2C(=O)C(=CNc3ccc(C)cc3C)C(=O)[N-]C2=S)cc1 ZINC000004739282 204072500 /nfs/dbraw/zinc/07/25/00/204072500.db2.gz SWCSLAOXVLHGDZ-ORWNMUSCSA-N -1 0 379.485 3.632 50 30 GHEARM Cc1ccc(S(=O)(=O)N=C(Nc2cccc(C(=O)[O-])c2)c2ccccc2)cc1 ZINC000004420122 204045068 /nfs/dbraw/zinc/04/50/68/204045068.db2.gz FZESIPMMWSWYEM-UHFFFAOYSA-N -1 0 394.452 3.941 50 30 GHEARM Oc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1Br ZINC000006059540 204162546 /nfs/dbraw/zinc/16/25/46/204162546.db2.gz PWZZGGXRJQJYAN-RQZCQDPDSA-N -1 0 375.251 3.958 50 30 GHEARM COc1cc(OC)c(/C=N/c2ccc([N+](=O)[O-])cc2[O-])cc1Br ZINC000005512062 204137600 /nfs/dbraw/zinc/13/76/00/204137600.db2.gz FNOGVQMUEQASRZ-CAOOACKPSA-N -1 0 381.182 3.831 50 30 GHEARM Cc1[n-]n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(=O)c1N=Nc1ccccc1 ZINC000005530593 204138077 /nfs/dbraw/zinc/13/80/77/204138077.db2.gz SDBQSBVDFDOHPT-PXLXIMEGSA-N -1 0 391.309 3.804 50 30 GHEARM CCc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccco3)c(C#N)c(=O)[n-]2)cc1 ZINC000006908052 204222259 /nfs/dbraw/zinc/22/22/59/204222259.db2.gz QPWDUSNWISFMRN-LBPRGKRZSA-N -1 0 394.456 3.583 50 30 GHEARM N#Cc1ccc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccccc4F)c32)cc1 ZINC000061719587 205183474 /nfs/dbraw/zinc/18/34/74/205183474.db2.gz GXRZOBIFXVRVBY-CQSZACIVSA-N -1 0 375.359 3.660 50 30 GHEARM CCCc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CCCN(CC(F)(F)F)C2)cc1 ZINC000095373426 521405327 /nfs/dbraw/zinc/40/53/27/521405327.db2.gz PQDPCYSKAKKZOY-CQSZACIVSA-N -1 0 392.443 3.559 50 30 GHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102882392 523787793 /nfs/dbraw/zinc/78/77/93/523787793.db2.gz ZADVWQYTKATCOD-GHNGSUTGSA-N -1 0 385.847 3.717 50 30 GHEARM COc1ccccc1[C@@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1cc(C)on1 ZINC000102804577 524744826 /nfs/dbraw/zinc/74/48/26/524744826.db2.gz PVTBBGZAVSFNIN-GROYHEBESA-N -1 0 396.424 3.679 50 30 GHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccs2)c1 ZINC000102735140 525758413 /nfs/dbraw/zinc/75/84/13/525758413.db2.gz ZVVBYNJYZRMWAY-GROYHEBESA-N -1 0 396.424 3.679 50 30 GHEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102929653 526953701 /nfs/dbraw/zinc/95/37/01/526953701.db2.gz LWNFGTIAIGRGKX-DPGTYXLWSA-N -1 0 397.858 3.941 50 30 GHEARM C=CCn1c(SCC(=O)N(CC)c2ccccc2)nnc1-c1ccccc1O ZINC000001121272 570251215 /nfs/dbraw/zinc/25/12/15/570251215.db2.gz IISLUFQPNQMJQF-UHFFFAOYSA-N -1 0 394.500 3.982 50 30 GHEARM O=C(C=Cc1ccc([O-])c([N+](=O)[O-])c1)c1ccc(NC2=NCCCS2)cc1 ZINC000016436634 570416897 /nfs/dbraw/zinc/41/68/97/570416897.db2.gz CMPHRRDFEILIPA-KRXBUXKQSA-N -1 0 383.429 3.911 50 30 GHEARM Cc1ccc([C@H]2C(=C(O)C3CC3)C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)c(C)c1 ZINC000058306440 570726065 /nfs/dbraw/zinc/72/60/65/570726065.db2.gz GMGWQLOWROJYPR-IBGZPJMESA-N -1 0 391.423 3.881 50 30 GHEARM C[C@@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000084001566 570989876 /nfs/dbraw/zinc/98/98/76/570989876.db2.gz YAGSEQMUFAIDOR-PWSUYJOCSA-N -1 0 396.292 3.613 50 30 GHEARM Cc1cc(C(=O)[O-])ccc1-c1ccc(C=NNC(=S)NCc2ccccc2)o1 ZINC000252629528 882695150 /nfs/dbraw/zinc/69/51/50/882695150.db2.gz UIJUUDMSMYTRLR-UHFFFAOYSA-N -1 0 393.468 3.951 50 30 GHEARM O=C([N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2s1 ZINC000042339598 230931307 /nfs/dbraw/zinc/93/13/07/230931307.db2.gz SHSLLZZEXKUJBW-UHFFFAOYSA-N -1 0 376.415 3.644 50 30 GHEARM C=CCn1c(=O)c(C(=O)Nc2ccc(Br)cc2)c([O-])c2ccccc21 ZINC000005817025 203755512 /nfs/dbraw/zinc/75/55/12/203755512.db2.gz PNKRROYPANBQJY-UHFFFAOYSA-N -1 0 399.244 3.908 50 30 GHEARM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(CN3CCOCC3)cc2)c1[O-] ZINC000005293722 204124828 /nfs/dbraw/zinc/12/48/28/204124828.db2.gz XJBSDIQNECLVLL-RGVLZGJSSA-N -1 0 375.812 3.537 50 30 GHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/CCNc2ncc(C(F)(F)F)cc2Cl)c1 ZINC000005402113 204131132 /nfs/dbraw/zinc/13/11/32/204131132.db2.gz JEDBNGHMUXLPRT-IFRROFPPSA-N -1 0 388.733 3.899 50 30 GHEARM N#Cc1ccc(COC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000006438230 204178762 /nfs/dbraw/zinc/17/87/62/204178762.db2.gz ZNXSHBVQHBRVRW-UHFFFAOYSA-N -1 0 398.465 3.778 50 30 GHEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(F)cc2)nc1-c1ccccc1 ZINC000007995191 204258459 /nfs/dbraw/zinc/25/84/59/204258459.db2.gz PDGSTWKLOBCDMD-UHFFFAOYSA-N -1 0 380.404 3.591 50 30 GHEARM COc1ccc(C(=O)/C=C/c2ccc(NC(C)=O)cc2)cc1CSCC(=O)[O-] ZINC000007913155 204255744 /nfs/dbraw/zinc/25/57/44/204255744.db2.gz IHEJYTNIXKIVCU-WEVVVXLNSA-N -1 0 399.468 3.868 50 30 GHEARM O=C1C(=O)N(c2nncs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1cccs1 ZINC000008996342 204296360 /nfs/dbraw/zinc/29/63/60/204296360.db2.gz XPGBXCWJQPANRD-ZDUSSCGKSA-N -1 0 387.417 3.522 50 30 GHEARM CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000027551507 519839438 /nfs/dbraw/zinc/83/94/38/519839438.db2.gz GUVBIYHOYKGFPU-HXUWFJFHSA-N -1 0 393.439 3.863 50 30 GHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccoc3)[C@@H]2c2ccco2)s1 ZINC000032609561 519889184 /nfs/dbraw/zinc/88/91/84/519889184.db2.gz RWGFJJYOPCBMKQ-ZDUSSCGKSA-N -1 0 385.401 3.630 50 30 GHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(O)cc1 ZINC000101379001 520898664 /nfs/dbraw/zinc/89/86/64/520898664.db2.gz XCQYFDUPFKOLRU-OQKWZONESA-N -1 0 377.429 3.706 50 30 GHEARM CNC(=S)C(C#N)=C([O-])c1nn(-c2ccccc2)c2c1CCc1ccccc1-2 ZINC000017173047 521931561 /nfs/dbraw/zinc/93/15/61/521931561.db2.gz DCPILRDBAHCJQC-SFHVURJKSA-N -1 0 386.480 3.507 50 30 GHEARM COc1ccc(C=NNc2ccccc2C(=O)[O-])cc1COc1ccccn1 ZINC000004792834 523447387 /nfs/dbraw/zinc/44/73/87/523447387.db2.gz YFXHCIDZQMVPNC-YDZHTSKRSA-N -1 0 377.400 3.813 50 30 GHEARM CC[C@H](C)[N-]C(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576285 523996947 /nfs/dbraw/zinc/99/69/47/523996947.db2.gz YGEHORBAJATJMA-NJGYIYPDSA-N -1 0 385.173 3.936 50 30 GHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803410 525382155 /nfs/dbraw/zinc/38/21/55/525382155.db2.gz GQRDYXVZAWFLSX-GHNGSUTGSA-N -1 0 394.383 3.519 50 30 GHEARM O=C([N-]S(=O)(=O)C1CCCCC1)c1ccccc1OCc1cscn1 ZINC000058078495 527160624 /nfs/dbraw/zinc/16/06/24/527160624.db2.gz BIVMGEOKFGMMNC-UHFFFAOYSA-N -1 0 380.491 3.689 50 30 GHEARM COc1ccccc1C=CC(=O)NC1=NN2C(=NC(C)=C[C@@H]2c2ccccc2)N1 ZINC000001763403 570268264 /nfs/dbraw/zinc/26/82/64/570268264.db2.gz MKDAZBHUQJFYEN-QFQMRYFISA-N -1 0 387.443 3.856 50 30 GHEARM O=C(C=Cc1ccc(F)cc1[N+](=O)[O-])[N-]S(=O)(=O)C=Cc1ccccc1 ZINC000064099890 570392139 /nfs/dbraw/zinc/39/21/39/570392139.db2.gz FUBIFXSRJGIYJV-RJECPTDASA-N -1 0 376.365 3.704 50 30 GHEARM C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)CCC(=O)[O-])c1ccnc2ccccc21 ZINC000244774143 570433524 /nfs/dbraw/zinc/43/35/24/570433524.db2.gz PONBXSSHHMVDIH-UOQCWDFBSA-N -1 0 394.471 3.580 50 30 GHEARM CCc1nc2ccccc2c(C)c1C(=O)OCC([O-])=C(C#N)c1nc(C)cs1 ZINC000006881140 570676104 /nfs/dbraw/zinc/67/61/04/570676104.db2.gz BSELFICZQGNKQW-OAHLLOKOSA-N -1 0 393.468 3.904 50 30 GHEARM CCc1nc2ccccc2c(C)c1C(=O)OCC([O-])=C(C#N)c1nc(C)cs1 ZINC000006881141 570676269 /nfs/dbraw/zinc/67/62/69/570676269.db2.gz BSELFICZQGNKQW-HNNXBMFYSA-N -1 0 393.468 3.904 50 30 GHEARM N#Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc2)cc1 ZINC000000894599 570711706 /nfs/dbraw/zinc/71/17/06/570711706.db2.gz QHLNIASBGTYIHG-UHFFFAOYSA-N -1 0 384.347 3.849 50 30 GHEARM COc1ccc(OC)c(S(=O)(=O)[N-]c2cccc(C#Cc3cccs3)c2)c1 ZINC000025525543 570757421 /nfs/dbraw/zinc/75/74/21/570757421.db2.gz PTJNLYWBPDNTQS-UHFFFAOYSA-N -1 0 399.493 3.966 50 30 GHEARM O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1cccc([N+](=O)[O-])c1[O-] ZINC000018154419 570806208 /nfs/dbraw/zinc/80/62/08/570806208.db2.gz SFNXYZZPMDZJNY-JYRVWZFOSA-N -1 0 375.793 3.845 50 30 GHEARM C[C@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000084001569 570990057 /nfs/dbraw/zinc/99/00/57/570990057.db2.gz YAGSEQMUFAIDOR-CMPLNLGQSA-N -1 0 396.292 3.613 50 30 GHEARM CC(=NN=C1S[C@@H](CC(=O)[O-])C(=O)N1c1ccccc1)c1ccc(C)cc1 ZINC000252594824 571003375 /nfs/dbraw/zinc/00/33/75/571003375.db2.gz BVEKQTALLSFZOA-KRWDZBQOSA-N -1 0 381.457 3.698 50 30 GHEARM CCCCCCC[C@@]1(C)NC(=O)N([N-]C(=O)c2cc3ccccc3cc2O)C1=O ZINC000002633418 861446628 /nfs/dbraw/zinc/44/66/28/861446628.db2.gz CMGFKSPAZWDVOR-JOCHJYFZSA-N -1 0 397.475 3.861 50 30 GHEARM Cc1nc2ccccc2n1N=Cc1cc(C(F)(F)F)ccc1N(C)CC(=O)[O-] ZINC000606442727 859836696 /nfs/dbraw/zinc/83/66/96/859836696.db2.gz DEDDTEXCBLFYHR-UHFFFAOYSA-N -1 0 390.365 3.767 50 30 GHEARM CC(C)CCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=N[O-] ZINC000252635559 871162372 /nfs/dbraw/zinc/16/23/72/871162372.db2.gz WYRNEXHDWMRAND-UHFFFAOYSA-N -1 0 399.359 3.913 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(N=C[C@@H]4[C@H](C)CC(C)=C[C@@H]4C)c3=O)c2c1 ZINC000253532987 916083575 /nfs/dbraw/zinc/08/35/75/916083575.db2.gz VJKINILCVSZAGY-ZENOOKHLSA-N -1 0 380.448 3.664 50 30 GHEARM COc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1OC ZINC000004125207 204028347 /nfs/dbraw/zinc/02/83/47/204028347.db2.gz YUIBNCJWBXAXAZ-CAOOACKPSA-N -1 0 381.182 3.831 50 30 GHEARM O=[N+]([O-])c1ccc(-n2cccc2C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000004737952 204070236 /nfs/dbraw/zinc/07/02/36/204070236.db2.gz SGPMEJHHBSQUSX-CIAFOILYSA-N -1 0 398.386 3.651 50 30 GHEARM COc1ccc(Br)cc1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000004577526 204054050 /nfs/dbraw/zinc/05/40/50/204054050.db2.gz HGWPEQZFIWMVMM-DJKKODMXSA-N -1 0 397.236 3.723 50 30 GHEARM O=C([O-])c1ccc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000006198846 204170366 /nfs/dbraw/zinc/17/03/66/204170366.db2.gz HQHAJXHJGQYBJB-UHFFFAOYSA-N -1 0 380.425 3.632 50 30 GHEARM Cc1ccccc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000008844188 204291042 /nfs/dbraw/zinc/29/10/42/204291042.db2.gz ATXMUJIWMLLOCO-CQSZACIVSA-N -1 0 390.468 3.736 50 30 GHEARM N#Cc1cc(C(=O)c2ccccc2[O-])cn(-c2ccccc2C(F)(F)F)c1=O ZINC000014160686 204525403 /nfs/dbraw/zinc/52/54/03/204525403.db2.gz VWKVKCDDSLFKNU-UHFFFAOYSA-N -1 0 384.313 3.665 50 30 GHEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cccc(OCc3ccccc3Cl)c2)C1=O ZINC000015011670 518839041 /nfs/dbraw/zinc/83/90/41/518839041.db2.gz MSIFIRAWSUDMNB-ATVHPVEESA-N -1 0 396.830 3.567 50 30 GHEARM C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000013154895 518845021 /nfs/dbraw/zinc/84/50/21/518845021.db2.gz IVHPZYYOEFYKPQ-KHOFPDMRSA-N -1 0 396.468 3.754 50 30 GHEARM CCNc1cc(=N)n(CC)c2[nH]nc(N=Cc3cc(Cl)cc(Cl)c3[O-])c21 ZINC000018190197 520274669 /nfs/dbraw/zinc/27/46/69/520274669.db2.gz SDTFZVPEHZXOMP-UHFFFAOYSA-O -1 0 394.286 3.647 50 30 GHEARM COc1ccc(S(=O)(=O)[N-]C(=O)C=Cc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000097152419 524996297 /nfs/dbraw/zinc/99/62/97/524996297.db2.gz JCPHOJKCVNNDGV-YVMONPNESA-N -1 0 396.808 3.615 50 30 GHEARM COc1cccc(C([O-])=C(C#N)C(=O)c2cnn(-c3ccc(F)cc3)c2C)c1 ZINC000103503083 525840198 /nfs/dbraw/zinc/84/01/98/525840198.db2.gz ITRYREJMAHDFPW-GOSISDBHSA-N -1 0 377.375 3.534 50 30 GHEARM COc1cccc(C([O-])=C(C#N)C(=O)c2cnn(-c3ccc(F)cc3)c2C)c1 ZINC000103503079 525840338 /nfs/dbraw/zinc/84/03/38/525840338.db2.gz ITRYREJMAHDFPW-SFHVURJKSA-N -1 0 377.375 3.534 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(F)cc2)no1 ZINC000017721081 526026448 /nfs/dbraw/zinc/02/64/48/526026448.db2.gz CLAVHHPRNNMEKZ-QGZVFWFLSA-N -1 0 382.347 3.806 50 30 GHEARM O=C1C(=O)N(c2nncs2)[C@H](c2cccs2)C1=C([O-])c1ccc(F)cc1 ZINC000017860004 526272388 /nfs/dbraw/zinc/27/23/88/526272388.db2.gz GABQEZRVLDYCJG-CYBMUJFWSA-N -1 0 387.417 3.522 50 30 GHEARM C=C(C)C[C@@H]1N(c2cccc3ccccc32)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@]12O3 ZINC000043727044 526704691 /nfs/dbraw/zinc/70/46/91/526704691.db2.gz UNQJGGLNVXXYSR-PYRYHMDCSA-N -1 0 375.424 3.546 50 30 GHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000102798966 526956804 /nfs/dbraw/zinc/95/68/04/526956804.db2.gz GLOSQQFJCRLFEQ-UYTDBDHRSA-N -1 0 380.400 3.909 50 30 GHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000019808880 570220890 /nfs/dbraw/zinc/22/08/90/570220890.db2.gz IYINTHRHBPKBFF-GOSISDBHSA-N -1 0 399.830 3.783 50 30 GHEARM Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1I ZINC000002826070 570305082 /nfs/dbraw/zinc/30/50/82/570305082.db2.gz YQTMMWMICYWVCZ-LZYBPNLTSA-N -1 0 382.157 3.964 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)no1 ZINC000006908747 570698760 /nfs/dbraw/zinc/69/87/60/570698760.db2.gz CQSPGVSAPQEVNI-GOSISDBHSA-N -1 0 378.359 3.905 50 30 GHEARM N#Cc1c(=O)[n-]c(SCC(=O)c2cccs2)nc1CCc1ccccc1 ZINC000004649658 570802273 /nfs/dbraw/zinc/80/22/73/570802273.db2.gz WHQOTFGXRXJJJR-UHFFFAOYSA-N -1 0 381.482 3.876 50 30 GHEARM COc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000018168407 570807027 /nfs/dbraw/zinc/80/70/27/570807027.db2.gz BKKRVUNQEQDIOV-SFHVURJKSA-N -1 0 394.383 3.676 50 30 GHEARM COc1ccc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000252591382 571000904 /nfs/dbraw/zinc/00/09/04/571000904.db2.gz BAUGTWJHVJOLSL-GIKHVEQZSA-N -1 0 398.440 3.636 50 30 GHEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1Cl ZINC000012343915 859213857 /nfs/dbraw/zinc/21/38/57/859213857.db2.gz ASYJTUIXSJBTML-PTNGSMBKSA-N -1 0 398.871 3.736 50 30 GHEARM Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)[N-]c1cccc(C#N)c1 ZINC000096357147 860898460 /nfs/dbraw/zinc/89/84/60/860898460.db2.gz GADRNIMEFCLJCU-UHFFFAOYSA-N -1 0 386.864 3.815 50 30 GHEARM CCOc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3[O-])cc(C#N)c2=O)cc1 ZINC000003252221 203993599 /nfs/dbraw/zinc/99/35/99/203993599.db2.gz SFHLKCGDYOLVAX-UHFFFAOYSA-N -1 0 394.814 3.698 50 30 GHEARM CCCCc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000004738602 204070248 /nfs/dbraw/zinc/07/02/48/204070248.db2.gz ULGAKSKSLBRWPR-WQZUMXOESA-N -1 0 393.443 3.639 50 30 GHEARM Cc1cccc2c3nnc(N=NCc4cc(Cl)cc([N+](=O)[O-])c4[O-])nc3[nH]c21 ZINC000004738332 204070697 /nfs/dbraw/zinc/07/06/97/204070697.db2.gz FUVHLWFYTNIRPI-GXHLCREISA-N -1 0 397.782 3.528 50 30 GHEARM Oc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2Br)c1 ZINC000006059936 204163470 /nfs/dbraw/zinc/16/34/70/204163470.db2.gz GMSMFZAHESUCIL-RQZCQDPDSA-N -1 0 375.251 3.958 50 30 GHEARM COc1cc(OC)c(OC)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1F ZINC000006229615 204171868 /nfs/dbraw/zinc/17/18/68/204171868.db2.gz ZSPXCOWXRWKDQY-KEBDBYFISA-N -1 0 388.424 3.655 50 30 GHEARM COC(=O)c1c(C)c(C)sc1NC(=S)Nc1ccc(CC(=O)[O-])cc1 ZINC000008683751 204282923 /nfs/dbraw/zinc/28/29/23/204282923.db2.gz GSJCYNPUNCVEOA-UHFFFAOYSA-N -1 0 378.475 3.808 50 30 GHEARM COc1ccc([C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C3=C2C(=O)CCC3)cc1 ZINC000004023862 136193657 /nfs/dbraw/zinc/19/36/57/136193657.db2.gz UEQZDZDZTHOFJU-SFHVURJKSA-N -1 0 391.423 3.921 50 30 biogenic GHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cccc(Cl)c2)O3)CC1 ZINC000020503999 521688016 /nfs/dbraw/zinc/68/80/16/521688016.db2.gz SSZVPMBEYOTZKZ-MOSHPQCFSA-N -1 0 398.890 3.799 50 30 GHEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102643398 526953911 /nfs/dbraw/zinc/95/39/11/526953911.db2.gz RASBXZXAOUISDR-BCTIHFFESA-N -1 0 397.858 3.941 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102930417 526956682 /nfs/dbraw/zinc/95/66/82/526956682.db2.gz ZPHUDLBFHYEPSW-GROYHEBESA-N -1 0 391.814 3.756 50 30 GHEARM C#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)C1=O ZINC000012342694 570237103 /nfs/dbraw/zinc/23/71/03/570237103.db2.gz WDMMKAUTFOTIKL-LDADJPATSA-N -1 0 393.420 3.633 50 30 GHEARM O=C([O-])c1cccc(COc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2)c1 ZINC000004739383 570400781 /nfs/dbraw/zinc/40/07/81/570400781.db2.gz FKDCKLIZULYDOY-SSDVNMTOSA-N -1 0 392.371 3.713 50 30 GHEARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(C#N)c1C ZINC000103247974 570880096 /nfs/dbraw/zinc/88/00/96/570880096.db2.gz FFACTAVEYJYXOH-LFIBNONCSA-N -1 0 394.456 3.823 50 30 GHEARM CS(=O)(=O)[N-]C(=O)c1ccc(Oc2ccc(Br)cc2)c(F)c1 ZINC000065764027 570940077 /nfs/dbraw/zinc/94/00/77/570940077.db2.gz KYPLAUOFLDIGBK-UHFFFAOYSA-N -1 0 388.214 3.645 50 30 GHEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000013003395 859725908 /nfs/dbraw/zinc/72/59/08/859725908.db2.gz BKKRVUNQEQDIOV-GOSISDBHSA-N -1 0 394.383 3.676 50 30 GHEARM CCC(C)N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1OC ZINC000254432875 916705487 /nfs/dbraw/zinc/70/54/87/916705487.db2.gz WKNIGEAXFXEXJK-UHFFFAOYSA-N -1 0 392.437 3.602 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)C=Cc2c(F)cccc2Cl)n1 ZINC000097997979 1021160467 /nfs/dbraw/zinc/16/04/67/1021160467.db2.gz UVWKLRJHWHGIPB-FJOGCWAESA-N -1 0 378.812 3.677 50 30 GHEARM O=C(Cc1c(F)cccc1Cl)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000042338953 230931421 /nfs/dbraw/zinc/93/14/21/230931421.db2.gz YSSZNURDELWESL-UHFFFAOYSA-N -1 0 399.827 3.528 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/[C@H]4[C@H](C)C=C(C)C[C@@H]4C)c3=O)c2c1 ZINC000008743469 204287199 /nfs/dbraw/zinc/28/71/99/204287199.db2.gz VJKINILCVSZAGY-NJWRWQAQSA-N -1 0 380.448 3.664 50 30 GHEARM CCN1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3sc(C)c(C)c3C#N)c2C)C1=O ZINC000009058682 204299006 /nfs/dbraw/zinc/29/90/06/204299006.db2.gz DCWQXSCBTYXNME-NVNXTCNLSA-N -1 0 396.472 3.966 50 30 GHEARM CC(C)(C)Cc1noc2ncc(C(=O)[N-]S(=O)(=O)C3CCCCC3)cc12 ZINC000058081474 518700960 /nfs/dbraw/zinc/70/09/60/518700960.db2.gz XEFGWLUCHCCBGB-UHFFFAOYSA-N -1 0 379.482 3.779 50 30 GHEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)c(OCC)c2)c1 ZINC000001263520 521311698 /nfs/dbraw/zinc/31/16/98/521311698.db2.gz LPSHSBYUJFVDTL-UDWIEESQSA-N -1 0 384.461 3.993 50 30 GHEARM CCOc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccc(OC)c(OC)c1 ZINC000001300690 521448722 /nfs/dbraw/zinc/44/87/22/521448722.db2.gz RCICUDQNUNKNKW-UDWIEESQSA-N -1 0 384.461 3.906 50 30 GHEARM Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C(=O)C1(c2ccc(F)cc2)CCC1 ZINC000054489305 525572669 /nfs/dbraw/zinc/57/26/69/525572669.db2.gz ZTAKGSVFHBFDTM-UHFFFAOYSA-N -1 0 392.408 3.809 50 30 GHEARM C[C@H](C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCCC2)n1cnc2ccccc21 ZINC000095461494 525917480 /nfs/dbraw/zinc/91/74/80/525917480.db2.gz GITLRSRLCOBFSY-CQSZACIVSA-N -1 0 383.473 3.822 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccccc1 ZINC000017180725 526270358 /nfs/dbraw/zinc/27/03/58/526270358.db2.gz ANGTVFFXXRMBBR-QGZVFWFLSA-N -1 0 391.814 3.913 50 30 GHEARM O=[N+]([O-])c1ccc(-c2csc(N=NCc3cc([N+](=O)[O-])ccc3[O-])n2)cc1 ZINC000013940134 527342198 /nfs/dbraw/zinc/34/21/98/527342198.db2.gz RCTBJRYWQGUIHC-CAOOACKPSA-N -1 0 385.361 3.778 50 30 GHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(OC)cc3OC)cc2[n-]c1=S ZINC000012633320 570238181 /nfs/dbraw/zinc/23/81/81/570238181.db2.gz BTCUYARYMRINRG-UHFFFAOYSA-N -1 0 397.456 3.515 50 30 GHEARM CC(O)=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc2c(c1)OCO2 ZINC000000849075 570661768 /nfs/dbraw/zinc/66/17/68/570661768.db2.gz YNXBQBZXORFDDR-KRWDZBQOSA-N -1 0 394.408 3.514 50 30 GHEARM CC(O)=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000000849076 570661899 /nfs/dbraw/zinc/66/18/99/570661899.db2.gz YNXBQBZXORFDDR-QGZVFWFLSA-N -1 0 394.408 3.514 50 30 GHEARM [O-]c1c(Br)cc(Br)cc1CN=Nc1nccs1 ZINC000004042688 570924400 /nfs/dbraw/zinc/92/44/00/570924400.db2.gz OVSWSIHZHDSZDI-LHHJGKSTSA-N -1 0 377.061 3.820 50 30 GHEARM CCOc1ccc2c(c1)C=C(C(=O)[N-]S(=O)(=O)c1ccc(Cl)s1)CO2 ZINC000084810948 571039888 /nfs/dbraw/zinc/03/98/88/571039888.db2.gz XTSQFRCLGLESFS-UHFFFAOYSA-N -1 0 399.877 3.921 50 30 GHEARM C=CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c2ccccc21 ZINC000004703294 571042472 /nfs/dbraw/zinc/04/24/72/571042472.db2.gz OWVQSOXOBCJDJR-CPNJWEJPSA-N -1 0 385.423 3.802 50 30 GHEARM C[C@@H](c1ccccc1)n1cc(C(=O)c2cc(Cl)ccc2[O-])cc(C#N)c1=O ZINC000003251265 862284733 /nfs/dbraw/zinc/28/47/33/862284733.db2.gz OHNLTYHBJFIHNE-ZDUSSCGKSA-N -1 0 378.815 3.919 50 30 GHEARM N#Cc1ccc([C@H]2SCC(=O)Nc3c2cnn3-c2ccc(C(=O)[O-])cc2)cc1 ZINC000095476962 860599582 /nfs/dbraw/zinc/59/95/82/860599582.db2.gz SQQLGLKIQDYHNS-GOSISDBHSA-N -1 0 390.424 3.866 50 30 GHEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(Br)cc2OC)c1[O-] ZINC000095482058 860602924 /nfs/dbraw/zinc/60/29/24/860602924.db2.gz JYJJFUKCEOBSOU-CAOOACKPSA-N -1 0 381.182 3.831 50 30 GHEARM CC(C)Oc1cccc(C2N=NC(=S)N2N=Cc2ccc(C(=O)[O-])cc2)c1 ZINC000002234394 203932874 /nfs/dbraw/zinc/93/28/74/203932874.db2.gz ZPCBTEXMJYAHTA-RGVLZGJSSA-N -1 0 382.445 3.601 50 30 GHEARM CCc1ccc2nc3[n-]c(NN=Cc4ccc(OC)cc4OC)nnc-3c2c1 ZINC000005030765 204104513 /nfs/dbraw/zinc/10/45/13/204104513.db2.gz IKBWWECNOPQNGK-SRZZPIQSSA-N -1 0 376.420 3.532 50 30 GHEARM CCOc1ccccc1-n1cc(C(=O)c2cc(Cl)ccc2[O-])cc(C#N)c1=O ZINC000005861927 204153796 /nfs/dbraw/zinc/15/37/96/204153796.db2.gz VHIGOONZVZPYSG-UHFFFAOYSA-N -1 0 394.814 3.698 50 30 GHEARM N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000005478235 204134357 /nfs/dbraw/zinc/13/43/57/204134357.db2.gz HJIGPBHCAOPVGF-YPAWHYETSA-N -1 0 395.418 3.609 50 30 GHEARM COC(=O)c1sccc1S(=O)(=O)[N-]c1cccc(C#Cc2ccccc2)c1 ZINC000012560701 522452849 /nfs/dbraw/zinc/45/28/49/522452849.db2.gz BRDGTQSBKNHTBD-UHFFFAOYSA-N -1 0 397.477 3.735 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)no1 ZINC000102801136 525045573 /nfs/dbraw/zinc/04/55/73/525045573.db2.gz UNDACALHLPDPFD-SELCWUDQSA-N -1 0 378.359 3.748 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2F)no1 ZINC000102798882 525046377 /nfs/dbraw/zinc/04/63/77/525046377.db2.gz CCGBKSFMENZCHR-UYTDBDHRSA-N -1 0 384.388 3.810 50 30 GHEARM COc1ccc2c(c1)[nH]c1c2nc([O-])n(N=C[C@H]2[C@H](C)CC(C)=C[C@@H]2C)c1=O ZINC000253532950 525597998 /nfs/dbraw/zinc/59/79/98/525597998.db2.gz HSDNTQVKHHCNKZ-WOSRLPQWSA-N -1 0 380.448 3.664 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Cl)c2)o1 ZINC000102498269 525944550 /nfs/dbraw/zinc/94/45/50/525944550.db2.gz RHKYOWIGMPVGBO-UYTDBDHRSA-N -1 0 395.802 3.658 50 30 GHEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102643396 526953660 /nfs/dbraw/zinc/95/36/60/526953660.db2.gz RASBXZXAOUISDR-DPGTYXLWSA-N -1 0 397.858 3.941 50 30 GHEARM O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102864117 526955675 /nfs/dbraw/zinc/95/56/75/526955675.db2.gz GTCDOGZBAJRMDU-YDJIHCHBSA-N -1 0 388.398 3.843 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccccc1 ZINC000102866310 526957242 /nfs/dbraw/zinc/95/72/42/526957242.db2.gz BWOVTGZATXTPEM-HVESIFNPSA-N -1 0 391.814 3.756 50 30 GHEARM O=C1Nc2ccccc2C1=N[N-]c1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000017175270 527090734 /nfs/dbraw/zinc/09/07/34/527090734.db2.gz FUTZGEOFNLCAFW-UHFFFAOYSA-N -1 0 392.422 3.974 50 30 GHEARM COc1cc(OC)c(OC)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1C ZINC000001475936 570264185 /nfs/dbraw/zinc/26/41/85/570264185.db2.gz HOEMCDBMUOLSEW-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM C=CC/N=c1\sc(-c2ccccc2)c([O-])n1S(=O)(=O)c1ccc(C)cc1 ZINC000100894496 570416899 /nfs/dbraw/zinc/41/68/99/570416899.db2.gz JXKBSMIIYDEHQT-FTHOYRMOSA-N -1 0 386.498 3.542 50 30 GHEARM C=CC/N=c1\sc(-c2ccccc2)c([O-])n1S(=O)(=O)c1ccc(C)cc1 ZINC000100894495 570416904 /nfs/dbraw/zinc/41/69/04/570416904.db2.gz JXKBSMIIYDEHQT-SKQREZPOSA-N -1 0 386.498 3.542 50 30 GHEARM C=CCc1cccc(C=Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)c1O ZINC000252616961 570419601 /nfs/dbraw/zinc/41/96/01/570419601.db2.gz KJNDDORKZTWGNJ-UHFFFAOYSA-N -1 0 397.456 3.969 50 30 GHEARM C[C@@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000084001572 570989975 /nfs/dbraw/zinc/98/99/75/570989975.db2.gz YAGSEQMUFAIDOR-ZYHUDNBSSA-N -1 0 396.292 3.613 50 30 GHEARM COc1ccc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)c(OC)c1 ZINC000252614173 571017387 /nfs/dbraw/zinc/01/73/87/571017387.db2.gz JGSHIHQSGGSRFL-LXBZPWOBSA-N -1 0 398.440 3.636 50 30 GHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(Oc3ccccc3F)c(F)c2)C(=O)O1 ZINC000222155629 901614060 /nfs/dbraw/zinc/61/40/60/901614060.db2.gz BGUZVLXDHJYGEL-LQOHYYORSA-N -1 0 384.334 3.985 50 30 GHEARM C=CCOc1ccc(/C=C2/CCn3c2nc2sc(C(=O)[O-])c(C)c2c3=O)cc1 ZINC000103335942 904422998 /nfs/dbraw/zinc/42/29/98/904422998.db2.gz YGDWTYHNABDBHZ-KAMYIIQDSA-N -1 0 394.452 3.974 50 30 GHEARM C=CCn1c(SCC(=O)[O-])nnc1-c1ccc(OCc2ccccc2)cc1 ZINC000004820434 206229534 /nfs/dbraw/zinc/22/95/34/206229534.db2.gz QYRPRHOZSYYQNU-UHFFFAOYSA-N -1 0 381.457 3.887 50 30 GHEARM O=C([O-])COc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O ZINC000005206366 206293155 /nfs/dbraw/zinc/29/31/55/206293155.db2.gz BIJSWRATEIUKGG-CHHVJCJISA-N -1 0 375.174 3.529 50 30 GHEARM COc1ccc(-c2nc(SCC(=O)c3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000001407178 206379000 /nfs/dbraw/zinc/37/90/00/206379000.db2.gz JRWCSKSVAGDTBL-UHFFFAOYSA-N -1 0 377.425 3.704 50 30 GHEARM NC(=S)N/N=C(\c1ccc2c(c1)Cc1ccccc1-2)c1ccccc1C(=O)[O-] ZINC000016102237 207073472 /nfs/dbraw/zinc/07/34/72/207073472.db2.gz UEHTUOMASVKCCX-HIXSDJFHSA-N -1 0 387.464 3.542 50 30 GHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccs2)c1 ZINC000102735144 525760401 /nfs/dbraw/zinc/76/04/01/525760401.db2.gz ZVVBYNJYZRMWAY-HVESIFNPSA-N -1 0 396.424 3.679 50 30 GHEARM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000001451105 570226334 /nfs/dbraw/zinc/22/63/34/570226334.db2.gz HNTGEFIVOJSMHJ-KRWDZBQOSA-N -1 0 396.424 3.836 50 30 GHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2C)cc(OC)c1OC ZINC000004937077 570418966 /nfs/dbraw/zinc/41/89/66/570418966.db2.gz VLTRVWFAJIMNCL-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM COc1cccc(-c2csc(N=Cc3c([O-])c4ccccc4oc3=O)n2)c1 ZINC000102814941 570865346 /nfs/dbraw/zinc/86/53/46/570865346.db2.gz FFYMOZZKQOOCMY-GDNBJRDFSA-N -1 0 378.409 3.916 50 30 GHEARM O=C(CCc1nnc(-c2ccsc2)o1)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000048417841 842204090 /nfs/dbraw/zinc/20/40/90/842204090.db2.gz NFDGNJDYZWRMHL-UHFFFAOYSA-N -1 0 397.865 3.730 50 30 GHEARM Cc1cccc([C@H]2C(=C(O)C(C)C)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)c1 ZINC000057878121 862269290 /nfs/dbraw/zinc/26/92/90/862269290.db2.gz GSBAZNYEPNVTEE-SFHVURJKSA-N -1 0 379.412 3.818 50 30 GHEARM N#Cc1nc(NC(=O)CC23C[C@H]4C[C@@H](C2)CC(C(F)(F)F)(C4)C3)[n-]c1C#N ZINC000371540079 858795996 /nfs/dbraw/zinc/79/59/96/858795996.db2.gz UYBBJDXQNXEOTM-HLASGMPESA-N -1 0 377.370 3.631 50 30 GHEARM C=CCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000005517763 206229107 /nfs/dbraw/zinc/22/91/07/206229107.db2.gz DUJDRHPELAONNM-PDGQHHTCSA-N -1 0 389.386 3.633 50 30 GHEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006295787 206230464 /nfs/dbraw/zinc/23/04/64/206230464.db2.gz MMJXGHVQEHNRCG-UHFFFAOYSA-N -1 0 385.272 3.710 50 30 GHEARM CCOC(=O)c1c(C)oc([N-]C(=O)c2cc(-c3ccc(OC)cc3)on2)c1C#N ZINC000017080775 207085185 /nfs/dbraw/zinc/08/51/85/207085185.db2.gz HUHBUFKMHPTZGW-UHFFFAOYSA-N -1 0 395.371 3.552 50 30 GHEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 ZINC000001215141 136196240 /nfs/dbraw/zinc/19/62/40/136196240.db2.gz NJEUVSJRFLKFJZ-DEDYPNTBSA-N -1 0 397.434 3.558 50 30 GHEARM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(OC)c2)cc1OC ZINC000005959764 520854173 /nfs/dbraw/zinc/85/41/73/520854173.db2.gz SKRDAGVFOZMNCY-UDWIEESQSA-N -1 0 384.461 3.906 50 30 GHEARM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2OC)cc1OC ZINC000005900507 520854833 /nfs/dbraw/zinc/85/48/33/520854833.db2.gz IUHWNAYNWHYASH-UDWIEESQSA-N -1 0 384.461 3.906 50 30 GHEARM CN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 ZINC000102900522 523676165 /nfs/dbraw/zinc/67/61/65/523676165.db2.gz OUERWONKTUXTME-DPEHCCBOSA-N -1 0 390.208 3.640 50 30 GHEARM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102716364 524169316 /nfs/dbraw/zinc/16/93/16/524169316.db2.gz YKVXVLOGAGTHOD-HVESIFNPSA-N -1 0 396.424 3.679 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2F)no1 ZINC000102798426 525047674 /nfs/dbraw/zinc/04/76/74/525047674.db2.gz MIIDUAIAIFTZKH-GHNGSUTGSA-N -1 0 396.349 3.888 50 30 GHEARM Cc1cc([O-])c(CN2CCOCC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020650697 525320574 /nfs/dbraw/zinc/32/05/74/525320574.db2.gz PIDKNBKVXKQGFA-NDENLUEZSA-N -1 0 391.423 3.895 50 30 biogenic GHEARM COc1cccc(C([O-])=CC(=O)C(=O)Nc2ccc(Br)cc2)c1 ZINC000101355558 525779997 /nfs/dbraw/zinc/77/99/97/525779997.db2.gz KNKVRORXPLKYDF-YBEGLDIGSA-N -1 0 376.206 3.721 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)cc2)o1 ZINC000102712805 525946009 /nfs/dbraw/zinc/94/60/09/525946009.db2.gz LAOAMPLKOCMOGY-UYTDBDHRSA-N -1 0 395.802 3.658 50 30 GHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccccc2Cl)cc1 ZINC000019904225 526020895 /nfs/dbraw/zinc/02/08/95/526020895.db2.gz IMRYTTMQUYQWHT-GOSISDBHSA-N -1 0 399.830 3.701 50 30 GHEARM Cc1nnc(/N=C/c2cc(Br)cc(Br)c2[O-])s1 ZINC000004350431 570370440 /nfs/dbraw/zinc/37/04/40/570370440.db2.gz JOJMBCPRKONXTR-YIXHJXPBSA-N -1 0 377.061 3.828 50 30 GHEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(OC)c2OC)c1 ZINC000005408643 570438402 /nfs/dbraw/zinc/43/84/02/570438402.db2.gz QKOYUOOGTMBZSA-UDWIEESQSA-N -1 0 384.461 3.906 50 30 GHEARM N#Cc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)cc1 ZINC000065009764 570645906 /nfs/dbraw/zinc/64/59/06/570645906.db2.gz XOALRMXRJQEQJA-UHFFFAOYSA-N -1 0 386.458 3.738 50 30 GHEARM Cc1ccoc1C(=O)C(C#N)=C([O-])c1ccc(-c2noc(C(F)(F)F)n2)cc1 ZINC000101009787 570786235 /nfs/dbraw/zinc/78/62/35/570786235.db2.gz DXTXHOHYRKRHFR-LBPRGKRZSA-N -1 0 389.289 3.862 50 30 GHEARM COc1ccc(-n2cc(C(=O)c3cc(C)ccc3[O-])cc(C#N)c2=O)cc1Cl ZINC000005862032 570798564 /nfs/dbraw/zinc/79/85/64/570798564.db2.gz WLFDCSXIYVGFLS-UHFFFAOYSA-N -1 0 394.814 3.616 50 30 GHEARM O=C1c2ccccc2C(=O)C(c2ccc(I)cc2)=C1[O-] ZINC000005729647 570909009 /nfs/dbraw/zinc/90/90/09/570909009.db2.gz XVKKNUBFBZVRRP-UHFFFAOYSA-N -1 0 376.149 3.640 50 30 GHEARM CCN(CC)S(=O)(=O)c1ccc([O-])c(N=Cc2c(C)[nH]c3ccccc23)c1 ZINC000254570206 852810820 /nfs/dbraw/zinc/81/08/20/852810820.db2.gz CCJVDFJEGHYINE-UHFFFAOYSA-N -1 0 385.489 3.963 50 30 GHEARM N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000245239934 856755300 /nfs/dbraw/zinc/75/53/00/856755300.db2.gz HJIGPBHCAOPVGF-VSKRKVRLSA-N -1 0 395.418 3.609 50 30 GHEARM C=CCn1c(=O)c(C(=O)Nc2ccccc2Br)c([O-])c2ccccc21 ZINC000005444044 206228877 /nfs/dbraw/zinc/22/88/77/206228877.db2.gz BHDGHQDGOBFXCY-UHFFFAOYSA-N -1 0 399.244 3.908 50 30 GHEARM C=CCN(C(=O)CSCC(=O)[O-])c1nc(-c2c[nH]c3ccccc32)cs1 ZINC000006312863 206230129 /nfs/dbraw/zinc/23/01/29/206230129.db2.gz LGHBLKXCDFIWAS-UHFFFAOYSA-N -1 0 387.486 3.628 50 30 GHEARM COC(=O)c1ccc(N=Nc2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000013943117 207003717 /nfs/dbraw/zinc/00/37/17/207003717.db2.gz CQZVSVNVYLFNFD-DAFNUICNSA-N -1 0 398.422 3.692 50 30 GHEARM CCc1ccccc1/N=C1/S/C(=C/c2ccc(OCC(=O)[O-])cc2)C(=O)N1C ZINC000018173756 207093418 /nfs/dbraw/zinc/09/34/18/207093418.db2.gz IFPNHEKBMUGBPB-QLHXNQQISA-N -1 0 396.468 3.946 50 30 GHEARM CCCOC(=O)c1ccc(CSc2nc(-c3ccco3)c(C#N)c(=O)[n-]2)cc1 ZINC000031773916 207386870 /nfs/dbraw/zinc/38/68/70/207386870.db2.gz FDBTZPHLVCNZSM-UHFFFAOYSA-N -1 0 395.440 3.761 50 30 GHEARM N#CCCn1cc(C(=O)Nc2cccc(C(=O)[O-])c2)c(-c2ccc(F)cc2)n1 ZINC000003372293 208512507 /nfs/dbraw/zinc/51/25/07/208512507.db2.gz MPSWVYUGNOAHAS-UHFFFAOYSA-N -1 0 378.363 3.553 50 30 GHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2sccc2C)O3)CC1 ZINC000020518921 521687728 /nfs/dbraw/zinc/68/77/28/521687728.db2.gz CXZABXZCVWFHJP-PDGQHHTCSA-N -1 0 384.501 3.516 50 30 GHEARM CNC(=S)C(C#N)=C([O-])c1nn(-c2ccccc2)c2c1CCc1ccccc1-2 ZINC000017173048 521930764 /nfs/dbraw/zinc/93/07/64/521930764.db2.gz DCPILRDBAHCJQC-GOSISDBHSA-N -1 0 386.480 3.507 50 30 GHEARM CN(C)c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000100215266 522131562 /nfs/dbraw/zinc/13/15/62/522131562.db2.gz FNAUMHNLIMHIFH-WIQPNEMMSA-N -1 0 381.457 3.685 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)no1 ZINC000102804362 525045841 /nfs/dbraw/zinc/04/58/41/525045841.db2.gz NWMIPYCTUWVQON-SELCWUDQSA-N -1 0 396.349 3.888 50 30 GHEARM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000013154506 526095575 /nfs/dbraw/zinc/09/55/75/526095575.db2.gz BZUJMHCJEWXJLM-FBHDLOMBSA-N -1 0 379.376 3.542 50 30 GHEARM Cc1nn(Cc2ccccc2)c(C)c1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000005561044 526293454 /nfs/dbraw/zinc/29/34/54/526293454.db2.gz MLAZSPAYKOWUAT-FSJBWODESA-N -1 0 396.458 3.814 50 30 GHEARM O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccccc1 ZINC000102531363 526955373 /nfs/dbraw/zinc/95/53/73/526955373.db2.gz CKJGDAGCGCABKX-LFVOPCPISA-N -1 0 375.380 3.607 50 30 GHEARM CN(Cc1ccccc1)S(=O)(=O)[N-]C(=O)C1(c2cccc(F)c2)CCC1 ZINC000048677692 570253707 /nfs/dbraw/zinc/25/37/07/570253707.db2.gz FVVDFAOCDZAVQM-UHFFFAOYSA-N -1 0 376.453 3.581 50 30 GHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCO2)[C@@H]1C[C@@H]1c1cccc(Cl)c1 ZINC000050204652 570330612 /nfs/dbraw/zinc/33/06/12/570330612.db2.gz SUQUXFYWSWSJRO-HUUCEWRRSA-N -1 0 393.848 3.560 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)cc2)o1 ZINC000012970214 570732728 /nfs/dbraw/zinc/73/27/28/570732728.db2.gz LVBNLLFDZGVVEZ-MRXNPFEDSA-N -1 0 395.802 3.814 50 30 GHEARM COc1ccc([N-]S(=O)(=O)c2ccccc2C#N)cc1Cc1ccccc1 ZINC000012508226 570824245 /nfs/dbraw/zinc/82/42/45/570824245.db2.gz SGLQADSIEZRWCD-UHFFFAOYSA-N -1 0 378.453 3.958 50 30 GHEARM COc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)c1[O-] ZINC000004696378 570841371 /nfs/dbraw/zinc/84/13/71/570841371.db2.gz ZWZGKNPBWSARKZ-PXNMLYILSA-N -1 0 399.428 3.817 50 30 GHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(O)c1 ZINC000252462952 570961167 /nfs/dbraw/zinc/96/11/67/570961167.db2.gz XROYXVVXHRMOJZ-UHFFFAOYSA-N -1 0 377.429 3.706 50 30 GHEARM CC(=NN=C1S[C@H](CC(=O)[O-])C(=O)N1c1ccccc1)c1ccc(C)cc1 ZINC000252594825 571003386 /nfs/dbraw/zinc/00/33/86/571003386.db2.gz BVEKQTALLSFZOA-QGZVFWFLSA-N -1 0 381.457 3.698 50 30 GHEARM COc1ccc2c(c1)[nH]c1c2nc([O-])n(N=C[C@@H]2[C@H](C)C=C(C)C[C@H]2C)c1=O ZINC000253532953 855653828 /nfs/dbraw/zinc/65/38/28/855653828.db2.gz HSDNTQVKHHCNKZ-XJKCOSOUSA-N -1 0 380.448 3.664 50 30 GHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000020064956 860478659 /nfs/dbraw/zinc/47/86/59/860478659.db2.gz QDBQPUAYWGLFIS-FQEVSTJZSA-N -1 0 393.439 3.910 50 30 GHEARM C=CCc1cc(C=C2SC(=S)NC2=O)cc(OCC)c1OCC(=O)[O-] ZINC000013881643 206247578 /nfs/dbraw/zinc/24/75/78/206247578.db2.gz LFNPJONSXHBYAU-JYRVWZFOSA-N -1 0 379.459 3.606 50 30 GHEARM C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccccc1O ZINC000000818420 206248719 /nfs/dbraw/zinc/24/87/19/206248719.db2.gz GCDYHMMSYJOYNS-UHFFFAOYSA-N -1 0 392.484 3.518 50 30 GHEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O ZINC000002119880 206249429 /nfs/dbraw/zinc/24/94/29/206249429.db2.gz IQFQXGCGMTWADD-UKTHLTGXSA-N -1 0 391.210 3.901 50 30 GHEARM O=C([O-])c1ccccc1NC=CC(=O)c1ccc(I)cc1 ZINC000006276724 208679438 /nfs/dbraw/zinc/67/94/38/208679438.db2.gz KQMLIYWCVFDAFX-KTKRTIGZSA-N -1 0 393.180 3.798 50 30 GHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(C#N)c1 ZINC000100006050 520898509 /nfs/dbraw/zinc/89/85/09/520898509.db2.gz LOLZYPMKWYENHJ-HKOYGPOVSA-N -1 0 386.440 3.872 50 30 GHEARM COc1cc2ccccc2cc1C(=O)OCC([O-])=C(C#N)c1nc(C)cs1 ZINC000006606052 523060440 /nfs/dbraw/zinc/06/04/40/523060440.db2.gz ULECXRRESHXGFD-MRXNPFEDSA-N -1 0 380.425 3.647 50 30 GHEARM COc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)c1 ZINC000096336512 524172776 /nfs/dbraw/zinc/17/27/76/524172776.db2.gz ISBNKGKQLWKJEP-HNNXBMFYSA-N -1 0 382.397 3.528 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(F)cc2)no1 ZINC000102802821 525046194 /nfs/dbraw/zinc/04/61/94/525046194.db2.gz HFWWQJGIZOMCOZ-GROYHEBESA-N -1 0 382.347 3.650 50 30 GHEARM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000004620779 526095981 /nfs/dbraw/zinc/09/59/81/526095981.db2.gz SMYYOGPOSZLIIW-LSHDLFTRSA-N -1 0 393.403 3.850 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2)s1 ZINC000006161070 570279370 /nfs/dbraw/zinc/27/93/70/570279370.db2.gz FWOMNUDWVLYYOY-MRXNPFEDSA-N -1 0 395.415 3.769 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C)cc2)no1 ZINC000005053344 570406528 /nfs/dbraw/zinc/40/65/28/570406528.db2.gz PWSVPBVYJBWRRP-GOSISDBHSA-N -1 0 378.384 3.976 50 30 GHEARM C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000001801312 570425758 /nfs/dbraw/zinc/42/57/58/570425758.db2.gz IVHPZYYOEFYKPQ-ZREAOVPFSA-N -1 0 396.468 3.754 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccco1 ZINC000006813507 570494961 /nfs/dbraw/zinc/49/49/61/570494961.db2.gz TURNBONUJURNIW-HNNXBMFYSA-N -1 0 381.775 3.506 50 30 GHEARM Cc1cc(-c2n[n-]c(=S)n2N=CC(Br)=Cc2ccccc2)n[nH]1 ZINC000005625901 570672253 /nfs/dbraw/zinc/67/22/53/570672253.db2.gz CAKDRPOEJDZTHD-BXOFLPTQSA-N -1 0 389.282 3.909 50 30 GHEARM Cc1ccc([C@@H]2C(=C(O)C3CC3)C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)c(C)c1 ZINC000058306438 570725798 /nfs/dbraw/zinc/72/57/98/570725798.db2.gz GMGWQLOWROJYPR-LJQANCHMSA-N -1 0 391.423 3.881 50 30 GHEARM FC(F)C(F)(F)Oc1cccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)c1 ZINC000002790209 861622724 /nfs/dbraw/zinc/62/27/24/861622724.db2.gz PRTUXIZBQATHMR-DENHBWNVSA-N -1 0 388.268 3.705 50 30 GHEARM COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000218359906 895453986 /nfs/dbraw/zinc/45/39/86/895453986.db2.gz GDORWVZSHUYQCT-GFCCVEGCSA-N -1 0 390.313 3.642 50 30 GHEARM COc1ccc(Cl)cc1C=CC(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000048507561 903712490 /nfs/dbraw/zinc/71/24/90/903712490.db2.gz BWXZVWLLOBHZOT-RMKNXTFCSA-N -1 0 390.848 3.720 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(N=C[C@H]4[C@H](C)C=C(C)C[C@H]4C)c3=O)c2c1 ZINC000253532983 916083539 /nfs/dbraw/zinc/08/35/39/916083539.db2.gz VJKINILCVSZAGY-IOASZLSFSA-N -1 0 380.448 3.664 50 30 GHEARM COc1cc(OC)c(OC)cc1C=Nn1c(=S)[n-]nc1-c1ccc(C)cc1 ZINC000001251398 206370860 /nfs/dbraw/zinc/37/08/60/206370860.db2.gz SVPKELHGQCRBBX-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM N#Cc1ccc([C@@H]2SCC(=O)Nc3c2cnn3-c2ccc(C(=O)[O-])cc2)cc1 ZINC000095476963 208193433 /nfs/dbraw/zinc/19/34/33/208193433.db2.gz SQQLGLKIQDYHNS-SFHVURJKSA-N -1 0 390.424 3.866 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/[C@@H]4CC(C)=C(C)C[C@H]4C)c3=O)c2c1 ZINC000016036505 208796459 /nfs/dbraw/zinc/79/64/59/208796459.db2.gz ZPDWUVYSLUJLPN-UUKFQKTPSA-N -1 0 380.448 3.808 50 30 GHEARM CN(C)c1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000039261774 209093447 /nfs/dbraw/zinc/09/34/47/209093447.db2.gz YCXUMOPOHZPULU-DEDYPNTBSA-N -1 0 386.502 3.761 50 30 GHEARM CC(C)COC(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000015859829 221349047 /nfs/dbraw/zinc/34/90/47/221349047.db2.gz NVANGCTVTHYRHS-UHFFFAOYSA-N -1 0 377.853 3.666 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Cl)cc2)no1 ZINC000102803957 525046153 /nfs/dbraw/zinc/04/61/53/525046153.db2.gz RRIWIRZHFVYHKC-IBOXJLQUSA-N -1 0 384.775 3.856 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(-c3ccccc3F)o2)n1 ZINC000006648689 526401103 /nfs/dbraw/zinc/40/11/03/526401103.db2.gz HHZFHSDZHUGOGL-ZDUSSCGKSA-N -1 0 384.388 3.884 50 30 GHEARM O=C1c2ccccc2C2=NC3=C(C(=O)CCC3)[C@H](c3cc([N+](=O)[O-])ccc3[O-])[C@@H]12 ZINC000096307125 527133150 /nfs/dbraw/zinc/13/31/50/527133150.db2.gz QRCWIPYHIWGVDI-AZUAARDMSA-N -1 0 388.379 3.707 50 30 GHEARM CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409087329 528197412 /nfs/dbraw/zinc/19/74/12/528197412.db2.gz CDQUQWNSRWAXME-YVLHZVERSA-N -1 0 381.384 3.679 50 30 GHEARM N#Cc1cc([N-]S(=O)(=O)c2ccccc2OC(F)(F)F)ccc1Cl ZINC000023396201 570322929 /nfs/dbraw/zinc/32/29/29/570322929.db2.gz PCARDARYWKWALU-UHFFFAOYSA-N -1 0 376.743 3.911 50 30 GHEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)cc2OC)c1 ZINC000005408639 570438289 /nfs/dbraw/zinc/43/82/89/570438289.db2.gz CFUCWAPTEUCIKW-UDWIEESQSA-N -1 0 384.461 3.906 50 30 GHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)c(OC)c1OC ZINC000005432863 570439339 /nfs/dbraw/zinc/43/93/39/570439339.db2.gz JWOCCTFXZXIILN-KEBDBYFISA-N -1 0 388.424 3.655 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Cl)c2)o1 ZINC000006813295 570494940 /nfs/dbraw/zinc/49/49/40/570494940.db2.gz GUFLMJGEEYIRGP-MRXNPFEDSA-N -1 0 395.802 3.814 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccco1 ZINC000006813505 570495013 /nfs/dbraw/zinc/49/50/13/570495013.db2.gz TURNBONUJURNIW-OAHLLOKOSA-N -1 0 381.775 3.506 50 30 GHEARM COc1cccc(CCC(=O)[N-]S(=O)(=O)c2ccc(F)c3ncccc23)c1 ZINC000062581366 570671403 /nfs/dbraw/zinc/67/14/03/570671403.db2.gz PSKIVJFJFFHOHH-UHFFFAOYSA-N -1 0 388.420 3.661 50 30 GHEARM COc1ccc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000252591383 571000986 /nfs/dbraw/zinc/00/09/86/571000986.db2.gz BAUGTWJHVJOLSL-UQZIKHPZSA-N -1 0 398.440 3.636 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)s1 ZINC000008914213 856647948 /nfs/dbraw/zinc/64/79/48/856647948.db2.gz JCJDMELQQQTGDN-MRXNPFEDSA-N -1 0 395.415 3.769 50 30 GHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(Oc3ccccc3F)c(F)c2)C(=O)O1 ZINC000222155693 901614523 /nfs/dbraw/zinc/61/45/23/901614523.db2.gz BGUZVLXDHJYGEL-LZVBJTEYSA-N -1 0 384.334 3.985 50 30 GHEARM O=C1/C(=C/c2cc([N+](=O)[O-])ccc2[O-])SC(=S)N1/N=C/c1ccccc1 ZINC000001883108 206392861 /nfs/dbraw/zinc/39/28/61/206392861.db2.gz HZYVSSOQYBWISR-PFVOVTSXSA-N -1 0 385.426 3.536 50 30 GHEARM COc1cc(-c2cc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)cc(OC)c1OC ZINC000012461941 207316854 /nfs/dbraw/zinc/31/68/54/207316854.db2.gz LJHWHJIZCYEPIR-UHFFFAOYSA-N -1 0 376.412 3.915 50 30 biogenic,in-vitro GHEARM Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2\C=CC(=O)C(C)=C2)ccc1O ZINC000012358638 534010615 /nfs/dbraw/zinc/01/06/15/534010615.db2.gz DYXFNDRXWAWZBN-PGMHBOJBSA-N -1 0 382.437 3.834 50 30 GHEARM CC(=O)c1cccc(S(=O)(=O)[N-]C(=O)C2(c3ccc(F)cc3)CCC2)c1 ZINC000048560791 518459211 /nfs/dbraw/zinc/45/92/11/518459211.db2.gz HFHHOQCZYHKZEA-UHFFFAOYSA-N -1 0 375.421 3.795 50 30 GHEARM CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102695473 521265163 /nfs/dbraw/zinc/26/51/63/521265163.db2.gz HGQXUCPQZRRDPD-GHNGSUTGSA-N -1 0 394.383 3.601 50 30 GHEARM CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000033684545 521514416 /nfs/dbraw/zinc/51/44/16/521514416.db2.gz AXDFRKLZPUHKAN-CZZIWQEQSA-N -1 0 398.440 3.723 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)cc2)o1 ZINC000102712808 525946037 /nfs/dbraw/zinc/94/60/37/525946037.db2.gz LAOAMPLKOCMOGY-IBOXJLQUSA-N -1 0 395.802 3.658 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)o1 ZINC000013208641 526027548 /nfs/dbraw/zinc/02/75/48/526027548.db2.gz PVSZHJRLWWXDMC-KRWDZBQOSA-N -1 0 382.347 3.806 50 30 GHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000102798969 526957181 /nfs/dbraw/zinc/95/71/81/526957181.db2.gz GLOSQQFJCRLFEQ-IBOXJLQUSA-N -1 0 380.400 3.909 50 30 GHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccccc2F)cc1 ZINC000004427213 570374743 /nfs/dbraw/zinc/37/47/43/570374743.db2.gz VZYDVEJHTJUOQC-IBGZPJMESA-N -1 0 397.402 3.577 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000005596040 570448355 /nfs/dbraw/zinc/44/83/55/570448355.db2.gz ZNAPYVNPKFEOAF-QGZVFWFLSA-N -1 0 393.349 3.538 50 30 GHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc(OC)c1OC ZINC000006054241 570465341 /nfs/dbraw/zinc/46/53/41/570465341.db2.gz HPAHXRFHIOIGFV-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM COc1ccc(C(=O)/C=C/c2cc(Br)cc3c2OCOC3)c([O-])c1 ZINC000004024320 570902521 /nfs/dbraw/zinc/90/25/21/570902521.db2.gz IHHTZOONCURBSJ-GORDUTHDSA-N -1 0 391.217 3.926 50 30 biogenic GHEARM O=C(CCc1ccc(Cl)cc1)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000048536034 842272500 /nfs/dbraw/zinc/27/25/00/842272500.db2.gz CFIIYCBHQLXLLN-UHFFFAOYSA-N -1 0 395.864 3.779 50 30 GHEARM Cc1ccc(C=CC(=O)[N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)s1 ZINC000042338595 862761369 /nfs/dbraw/zinc/76/13/69/862761369.db2.gz JNOQHBISDWYATJ-VMPITWQZSA-N -1 0 379.459 3.576 50 30 GHEARM COCCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000252634336 880076561 /nfs/dbraw/zinc/07/65/61/880076561.db2.gz WMLOFKAZEWIKDX-AVZIYLOQSA-N -1 0 382.441 3.635 50 30 GHEARM CCCS(=O)(=O)/C(C#N)=N/[N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001037532 206344625 /nfs/dbraw/zinc/34/46/25/206344625.db2.gz VCICTSQJDSMSKR-SSDVNMTOSA-N -1 0 387.305 3.798 50 30 GHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc(Br)c1O ZINC000001478515 206384448 /nfs/dbraw/zinc/38/44/48/206384448.db2.gz BFZYYEPMYYRRTE-FRKPEAEDSA-N -1 0 395.238 3.560 50 30 GHEARM Cc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3nc(C(C)(C)C)cs3)c2)c1 ZINC000014242481 207018281 /nfs/dbraw/zinc/01/82/81/207018281.db2.gz UABQEPCSMXWHHA-UHFFFAOYSA-N -1 0 393.468 3.708 50 30 GHEARM C#Cc1cccc([N-]S(=O)(=O)c2cc(Br)ccc2OCC)c1 ZINC000012520946 518367517 /nfs/dbraw/zinc/36/75/17/518367517.db2.gz TWTVCFXKFGFJCX-UHFFFAOYSA-N -1 0 380.263 3.630 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Cl)c2)no1 ZINC000102724222 525048396 /nfs/dbraw/zinc/04/83/96/525048396.db2.gz KPGQXMOPNZXFKF-UYTDBDHRSA-N -1 0 384.775 3.856 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccccc1 ZINC000102498142 526957792 /nfs/dbraw/zinc/95/77/92/526957792.db2.gz ZKNXCFAOEQFUFO-HVESIFNPSA-N -1 0 391.814 3.756 50 30 GHEARM O=[N+]([O-])c1ccccc1/C=N/c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000100508605 527398031 /nfs/dbraw/zinc/39/80/31/527398031.db2.gz KIZUCZORBTWAFP-WOJGMQOQSA-N -1 0 388.430 3.603 50 30 GHEARM CC(C)=C[C@H]1[C@@H](C(=O)[N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)C1(C)C ZINC000042338775 527455392 /nfs/dbraw/zinc/45/53/92/527455392.db2.gz ITSZTNKNPIXLEP-YOEHRIQHSA-N -1 0 379.478 3.732 50 30 GHEARM O=C(CCc1nnc(-c2ccsc2)o1)[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000048495604 570252551 /nfs/dbraw/zinc/25/25/51/570252551.db2.gz LJMOIXZMXFSWGU-UHFFFAOYSA-N -1 0 397.865 3.730 50 30 GHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cccc(OC(C)C)c2)ccc1O ZINC000002397644 570285888 /nfs/dbraw/zinc/28/58/88/570285888.db2.gz XKQJWBUURJCZIH-RGVLZGJSSA-N -1 0 384.461 3.991 50 30 GHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1 ZINC000004878558 570353704 /nfs/dbraw/zinc/35/37/04/570353704.db2.gz CVBMRBHBZOHUCX-REZTVBANSA-N -1 0 385.232 3.928 50 30 GHEARM Cc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000005818323 570458217 /nfs/dbraw/zinc/45/82/17/570458217.db2.gz JAKMIOWFRLYOAX-INIZCTEOSA-N -1 0 395.415 3.769 50 30 GHEARM COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)[N-]c1cccc(C#N)c1 ZINC000006887829 570682976 /nfs/dbraw/zinc/68/29/76/570682976.db2.gz ADVKPFWPACNAJH-UHFFFAOYSA-N -1 0 383.429 3.640 50 30 GHEARM C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1ccco1 ZINC000013858105 570864889 /nfs/dbraw/zinc/86/48/89/570864889.db2.gz SFAFVMAFPNMUCD-UHFFFAOYSA-N -1 0 390.852 3.814 50 30 GHEARM Cc1ccc(N2C(=O)C(=CNc3ccc4ccccc4c3)C(=O)[N-]C2=S)cc1 ZINC000016292791 570921014 /nfs/dbraw/zinc/92/10/14/570921014.db2.gz IGEPIVBYEKWFMN-QNDYCBLQSA-N -1 0 387.464 3.915 50 30 GHEARM CCCOC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000033325296 570979463 /nfs/dbraw/zinc/97/94/63/570979463.db2.gz CEVSTTJNVOTQJZ-JTQLQIEISA-N -1 0 377.853 3.808 50 30 GHEARM O=C([N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C1(c2cccc(Cl)c2)CC1 ZINC000048537361 842272511 /nfs/dbraw/zinc/27/25/11/842272511.db2.gz UNNQASRYILRMCL-UHFFFAOYSA-N -1 0 394.836 3.766 50 30 GHEARM C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc1OC ZINC000005073397 843472274 /nfs/dbraw/zinc/47/22/74/843472274.db2.gz FYEWAFSUJLWJJD-WQRHYEAKSA-N -1 0 392.411 3.764 50 30 GHEARM N#Cc1ccc(OCc2nn3c([n-]2)c2c4c(sc2nc3=O)CCCCC4)cc1 ZINC000007737513 206722341 /nfs/dbraw/zinc/72/23/41/206722341.db2.gz QJQBZSWJNABQBT-UHFFFAOYSA-N -1 0 391.456 3.764 50 30 GHEARM CC(C)(C)NS(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1Cl ZINC000026676316 207317120 /nfs/dbraw/zinc/31/71/20/207317120.db2.gz JPVNWIKWBOATKU-UHFFFAOYSA-N -1 0 391.880 3.541 50 30 GHEARM C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[P@@](=O)([O-])OC[C@]32C)[C@@H]1/C=C/C1=CCOC1=O ZINC000035997011 518665162 /nfs/dbraw/zinc/66/51/62/518665162.db2.gz AYPLIDKPCSUKFQ-CRBRZBHVSA-N -1 0 394.404 3.930 50 30 GHEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O ZINC000015011668 518838667 /nfs/dbraw/zinc/83/86/67/518838667.db2.gz NSZBKZDOLOTVRR-PDGQHHTCSA-N -1 0 396.830 3.567 50 30 GHEARM C=CCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c([O-])c2ccccc21 ZINC000100602438 519152548 /nfs/dbraw/zinc/15/25/48/519152548.db2.gz JBHWGNHMSLIQDZ-UHFFFAOYSA-N -1 0 399.244 3.908 50 30 GHEARM CCOc1cccc(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)c1 ZINC000095367737 521315286 /nfs/dbraw/zinc/31/52/86/521315286.db2.gz ORTOIPSXIAMCOV-UHFFFAOYSA-N -1 0 398.362 3.669 50 30 GHEARM COc1ccc(OC)c(C([O-])=CC(=O)C(=O)Nc2cccc(Cl)c2C)c1 ZINC000101355621 524802139 /nfs/dbraw/zinc/80/21/39/524802139.db2.gz KDQURHNOQGNFGC-YVLHZVERSA-N -1 0 375.808 3.929 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccnc2)no1 ZINC000102862469 525046744 /nfs/dbraw/zinc/04/67/44/525046744.db2.gz VMLAGBCKJPVBSH-HVESIFNPSA-N -1 0 395.802 3.658 50 30 GHEARM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013570355 525392861 /nfs/dbraw/zinc/39/28/61/525392861.db2.gz VSSVFGJMNDYTEF-KRWDZBQOSA-N -1 0 396.424 3.836 50 30 GHEARM O=C([O-])c1ccccc1NC=CC(=O)c1ccc(I)cc1 ZINC000019944772 526396249 /nfs/dbraw/zinc/39/62/49/526396249.db2.gz KQMLIYWCVFDAFX-MDZDMXLPSA-N -1 0 393.180 3.798 50 30 GHEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)cc1OC ZINC000048492617 570252641 /nfs/dbraw/zinc/25/26/41/570252641.db2.gz CNOTTWJDQLFNDX-NEPJUHHUSA-N -1 0 395.399 3.718 50 30 GHEARM CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1O ZINC000004162653 570360512 /nfs/dbraw/zinc/36/05/12/570360512.db2.gz GNMWOXVKJGEQCU-YBLIXAOFSA-N -1 0 398.440 3.723 50 30 GHEARM O=C1CS/C(=N\N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)N1 ZINC000004481998 570377741 /nfs/dbraw/zinc/37/77/41/570377741.db2.gz WTBPTNYOMQCAGG-ZBKNUEDVSA-N -1 0 377.828 3.611 50 30 GHEARM COc1ccc(-c2csc(C)n2)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000065060205 570667868 /nfs/dbraw/zinc/66/78/68/570667868.db2.gz VXZMCLOQZFYTPS-UHFFFAOYSA-N -1 0 385.470 3.800 50 30 GHEARM COc1ccccc1[C@H]1C(=C([O-])c2ccc(C)o2)C(=O)C(=O)N1c1cc(C)on1 ZINC000013003384 570741130 /nfs/dbraw/zinc/74/11/30/570741130.db2.gz BCJLMKQFRCGVOF-SFHVURJKSA-N -1 0 394.383 3.676 50 30 GHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000004427268 570756592 /nfs/dbraw/zinc/75/65/92/570756592.db2.gz OFNGAAZNALFDGZ-GHNGSUTGSA-N -1 0 399.830 3.627 50 30 GHEARM CC(C)=C[C@@H]1[C@@H](C(=O)[N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)C1(C)C ZINC000042338774 570890257 /nfs/dbraw/zinc/89/02/57/570890257.db2.gz ITSZTNKNPIXLEP-PBHICJAKSA-N -1 0 379.478 3.732 50 30 GHEARM O=[N+]([O-])c1ccc(-c2csc(N=NCc3ccc([O-])c([N+](=O)[O-])c3)n2)cc1 ZINC000031854469 570899951 /nfs/dbraw/zinc/89/99/51/570899951.db2.gz PJOKPAISYZXDCS-IUXPMGMMSA-N -1 0 385.361 3.778 50 30 GHEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000252460831 570959986 /nfs/dbraw/zinc/95/99/86/570959986.db2.gz ILSGMDAKIPBSQA-UHFFFAOYSA-N -1 0 385.383 3.814 50 30 GHEARM COc1cccc2cc(-c3cs/c(=N\N=C\c4ccccc4)[n-]3)c(=O)oc21 ZINC000004808659 570997391 /nfs/dbraw/zinc/99/73/91/570997391.db2.gz RIWNSIDSBYTEHG-SRZZPIQSSA-N -1 0 377.425 3.793 50 30 GHEARM Cc1cccc(S(=O)(=O)[N-]c2[nH]nc(Nc3ccc(F)c(C)c3)c2C#N)c1 ZINC000003997660 862697559 /nfs/dbraw/zinc/69/75/59/862697559.db2.gz ZZICRPDLMRBDCD-UHFFFAOYSA-N -1 0 385.424 3.582 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(O)cc2)no1 ZINC000008913977 856647975 /nfs/dbraw/zinc/64/79/75/856647975.db2.gz JWCBMAPSBWWXOG-MRXNPFEDSA-N -1 0 382.397 3.533 50 30 GHEARM CC1(C)Cc2c(C#N)c(NC(=O)[C@H]3CC(Cl)=CC[C@H]3C(=O)[O-])sc2CO1 ZINC000004181123 862846518 /nfs/dbraw/zinc/84/65/18/862846518.db2.gz RNRTXPUGQROPJP-MNOVXSKESA-N -1 0 394.880 3.643 50 30 GHEARM COC(=O)C[C@@H](c1ccc(SC)cc1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217910431 894660566 /nfs/dbraw/zinc/66/05/66/894660566.db2.gz FMQBOXWZNKMYGD-INIZCTEOSA-N -1 0 382.437 3.947 50 30 biogenic GHEARM CC/C(C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\NC(N)=S ZINC000015919679 207068072 /nfs/dbraw/zinc/06/80/72/207068072.db2.gz FMJOCWUEOOUVPO-BRABVMKYSA-N -1 0 395.484 3.620 50 30 GHEARM C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](CCC)C(=O)[O-])C2=O)cc1 ZINC000002437008 208501892 /nfs/dbraw/zinc/50/18/92/208501892.db2.gz CPFLMPVQFKYZFT-XFNCEPBJSA-N -1 0 377.487 3.706 50 30 GHEARM COC(=O)C[C@H](c1ccc(O)c(Cl)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217693654 533708221 /nfs/dbraw/zinc/70/82/21/533708221.db2.gz PXXNNVCJBVMQDF-CYBMUJFWSA-N -1 0 386.787 3.584 50 30 biogenic GHEARM C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000100215532 518320950 /nfs/dbraw/zinc/32/09/50/518320950.db2.gz CEQQVZJXGKWXDV-VJGKAAADSA-N -1 0 392.436 3.631 50 30 GHEARM COc1ccc(C([O-])=CC(=O)C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 ZINC000101355067 523535103 /nfs/dbraw/zinc/53/51/03/523535103.db2.gz NTZMAKWLTQLYNR-UNOMPAQXSA-N -1 0 383.400 3.524 50 30 GHEARM CCc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009373758 524034811 /nfs/dbraw/zinc/03/48/11/524034811.db2.gz GKCZFMVGRHSUEB-GOSISDBHSA-N -1 0 378.384 3.921 50 30 GHEARM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=N\NC(=S)NCc2ccccc2)o1 ZINC000033759095 525665890 /nfs/dbraw/zinc/66/58/90/525665890.db2.gz BSSPSRIKKQUUER-QRVIBDJDSA-N -1 0 393.468 3.951 50 30 GHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2cccc(F)c2)cc1 ZINC000017145905 526023040 /nfs/dbraw/zinc/02/30/40/526023040.db2.gz ODWVEPCSZDREOX-LJQANCHMSA-N -1 0 397.402 3.577 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)s1 ZINC000102801329 526353716 /nfs/dbraw/zinc/35/37/16/526353716.db2.gz MVXREOWYHZVVPE-IBOXJLQUSA-N -1 0 395.415 3.612 50 30 GHEARM O=C1C(=O)N(Cc2ccco2)[C@H](c2cccc(O)c2)C1=C([O-])c1ccccc1 ZINC000102533715 526955227 /nfs/dbraw/zinc/95/52/27/526955227.db2.gz ZFPJXLLEDDWICV-LFVOPCPISA-N -1 0 375.380 3.607 50 30 GHEARM N#CC(=C([O-])c1ccc(C(N)=O)cc1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000051656625 570306722 /nfs/dbraw/zinc/30/67/22/570306722.db2.gz YFPQUPGRLGXCJJ-GFCCVEGCSA-N -1 0 389.358 3.904 50 30 GHEARM COc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1Br ZINC000006646900 570485879 /nfs/dbraw/zinc/48/58/79/570485879.db2.gz GEDHIJWNMIJBGB-DJKKODMXSA-N -1 0 397.236 3.723 50 30 GHEARM O=C1C(=O)N(c2nncs2)[C@@H](c2ccccc2F)C1=C([O-])c1cccs1 ZINC000008996275 570546030 /nfs/dbraw/zinc/54/60/30/570546030.db2.gz YYDPPCFHBJUJMY-ZDUSSCGKSA-N -1 0 387.417 3.522 50 30 GHEARM COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c(C)c1 ZINC000004691610 570840369 /nfs/dbraw/zinc/84/03/69/570840369.db2.gz UFPSZFAWYGZKPA-OUYOUGTCSA-N -1 0 382.441 3.936 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000104193527 570898022 /nfs/dbraw/zinc/89/80/22/570898022.db2.gz PXBFNQPBLYLHMR-IBOXJLQUSA-N -1 0 395.415 3.612 50 30 GHEARM Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2[O-])cc1I ZINC000252463073 570961266 /nfs/dbraw/zinc/96/12/66/570961266.db2.gz YQTMMWMICYWVCZ-UHFFFAOYSA-N -1 0 382.157 3.964 50 30 GHEARM CC1=CC(=O)C(=C([O-])C=CC2=Cc3cc(Cl)cc(Cl)c3OC2)C(=O)O1 ZINC000102598454 895199645 /nfs/dbraw/zinc/19/96/45/895199645.db2.gz PPGYJHHYLHEGLT-WOMSROEHSA-N -1 0 379.195 3.540 50 30 GHEARM CC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)C=Cc2ccc(C)c(Cl)c2)cc1 ZINC000042234733 902878731 /nfs/dbraw/zinc/87/87/31/902878731.db2.gz NQIQNNLEMTWURG-BJMVGYQFSA-N -1 0 392.864 3.965 50 30 GHEARM C=CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000022135434 206251035 /nfs/dbraw/zinc/25/10/35/206251035.db2.gz QBLCWNCTCQVMGP-YBEGLDIGSA-N -1 0 398.846 3.683 50 30 GHEARM COc1ccc(NC(=O)C(=O)C=C([O-])c2ccc(Br)cc2)cc1 ZINC000100777453 524450563 /nfs/dbraw/zinc/45/05/63/524450563.db2.gz LCLOZVBXDHNDBP-YBEGLDIGSA-N -1 0 376.206 3.721 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)no1 ZINC000102803807 525046910 /nfs/dbraw/zinc/04/69/10/525046910.db2.gz NDTBIFOJIFYFCB-GHNGSUTGSA-N -1 0 378.359 3.748 50 30 GHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(C)cc2)cc1 ZINC000019923058 526021000 /nfs/dbraw/zinc/02/10/00/526021000.db2.gz SBTAFGRGXLBBRS-FQEVSTJZSA-N -1 0 393.439 3.747 50 30 GHEARM C#CCN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O ZINC000012342684 570236734 /nfs/dbraw/zinc/23/67/34/570236734.db2.gz KQTRUQBIVURBLY-OQLLNIDSSA-N -1 0 387.800 3.968 50 30 GHEARM O=C1c2ccc([O-])c(CN3CCOCC3)c2O/C1=C\c1c(F)cccc1Cl ZINC000002215908 570279104 /nfs/dbraw/zinc/27/91/04/570279104.db2.gz YTPNWJATNAROOQ-ZDLGFXPLSA-N -1 0 389.810 3.633 50 30 GHEARM COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1CSCC(=O)[O-] ZINC000007783603 570342814 /nfs/dbraw/zinc/34/28/14/570342814.db2.gz SMCDDIWVZQHQBE-XBXARRHUSA-N -1 0 387.413 3.817 50 30 GHEARM COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(OC)c1 ZINC000004162640 570360506 /nfs/dbraw/zinc/36/05/06/570360506.db2.gz JGSHIHQSGGSRFL-KQHCDTJNSA-N -1 0 398.440 3.636 50 30 GHEARM CC1(C)Oc2ccc3ccc(=O)oc3c2C(=CNc2ccccc2C(=O)[O-])C1=O ZINC000004478351 570376792 /nfs/dbraw/zinc/37/67/92/570376792.db2.gz SWSJJOXKLBXUBX-KAMYIIQDSA-N -1 0 391.379 3.684 50 30 GHEARM CCc1ccc(N2C(=O)C(=CNc3ccc(Cl)cc3)C(=O)[N-]C2=S)cc1 ZINC000004738572 570399752 /nfs/dbraw/zinc/39/97/52/570399752.db2.gz WWNGEZNUXQUYKZ-XYHOIZSOSA-N -1 0 385.876 3.669 50 30 GHEARM Cc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000005818305 570458143 /nfs/dbraw/zinc/45/81/43/570458143.db2.gz JAKMIOWFRLYOAX-MRXNPFEDSA-N -1 0 395.415 3.769 50 30 GHEARM COc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)c1[O-] ZINC000004603829 570661122 /nfs/dbraw/zinc/66/11/22/570661122.db2.gz VYEMTOFMJGLKBC-NVNXTCNLSA-N -1 0 385.401 3.509 50 30 GHEARM Cc1sc2nc3c(C#N)cc(C(=O)c4cc(C)ccc4[O-])cn3c(=O)c2c1C ZINC000003305569 862326901 /nfs/dbraw/zinc/32/69/01/862326901.db2.gz IRASMQOUHLFHDY-UHFFFAOYSA-N -1 0 389.436 3.643 50 30 GHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc4c(c3)CCC4)cc2[n-]c1=S ZINC000003631281 859967239 /nfs/dbraw/zinc/96/72/39/859967239.db2.gz JBJCOXJVNUHNGK-UHFFFAOYSA-N -1 0 377.469 3.986 50 30 GHEARM COc1ccc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc1OCc1ccccc1 ZINC000105639750 890469243 /nfs/dbraw/zinc/46/92/43/890469243.db2.gz SCKDOMISYCQQDY-XGEAVTJYSA-N -1 0 392.407 3.502 50 30 GHEARM O=C(C=Cc1cccc(Cl)c1)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000095467915 913488817 /nfs/dbraw/zinc/48/88/17/913488817.db2.gz YKIUWKRAERPRIM-BQYQJAHWSA-N -1 0 384.772 3.746 50 30 GHEARM C#CCCC1(CCC(=O)Nc2ccc(Oc3ccnc(C(=O)[O-])c3)cc2)N=N1 ZINC000952876137 904637336 /nfs/dbraw/zinc/63/73/36/904637336.db2.gz BPMZUHYQUHIBHD-UHFFFAOYSA-N -1 0 378.388 3.866 50 30 GHEARM C=CCOc1ccc(/C=C\C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc1OC ZINC000097993549 916049979 /nfs/dbraw/zinc/04/99/79/916049979.db2.gz LNKYDQJUSKRPQS-YVMONPNESA-N -1 0 398.411 3.628 50 30 GHEARM COC(=O)c1ccc(/C=C\C(=O)c2cnc3sc(C(=O)[O-])c(C)c3c2)cc1 ZINC000097112646 208338325 /nfs/dbraw/zinc/33/83/25/208338325.db2.gz TXGUMGHARDVMAO-YVMONPNESA-N -1 0 381.409 3.986 50 30 GHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)c(OCC)c2)cc1 ZINC000005024843 520813879 /nfs/dbraw/zinc/81/38/79/520813879.db2.gz QMJCJHRRVFAHMD-UDWIEESQSA-N -1 0 384.461 3.993 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)no1 ZINC000102733388 525047775 /nfs/dbraw/zinc/04/77/75/525047775.db2.gz UVINXAOLCKKYDN-IBOXJLQUSA-N -1 0 384.388 3.810 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/[C@H]4[C@H](C)CC(C)=C[C@@H]4C)c3=O)c2c1 ZINC000017112525 525486467 /nfs/dbraw/zinc/48/64/67/525486467.db2.gz VJKINILCVSZAGY-WVBZVYPGSA-N -1 0 380.448 3.664 50 30 GHEARM Cc1cc(Oc2ncccc2C#N)ccc1[N-]S(=O)(=O)c1ccccc1F ZINC000047991977 570216647 /nfs/dbraw/zinc/21/66/47/570216647.db2.gz GIGZTWDEUJEQLJ-UHFFFAOYSA-N -1 0 383.404 3.994 50 30 GHEARM N#Cc1ccc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cccc(F)c4)c32)cc1 ZINC000049544781 570268704 /nfs/dbraw/zinc/26/87/04/570268704.db2.gz GWWBKHSCGCQTAK-INIZCTEOSA-N -1 0 375.359 3.660 50 30 GHEARM COc1cccc(-n2cc(C(=O)[O-])c3c2[C@@H](c2ccc(C#N)cc2)CC(=O)N3)c1 ZINC000049545084 570269004 /nfs/dbraw/zinc/26/90/04/570269004.db2.gz KVAUELZZRUGRFN-QGZVFWFLSA-N -1 0 387.395 3.530 50 30 GHEARM N#CCc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000004757073 570403788 /nfs/dbraw/zinc/40/37/88/570403788.db2.gz SKZZWJYRUWYZDI-UHFFFAOYSA-N -1 0 391.452 3.806 50 30 GHEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(OC)c2)c1 ZINC000005408630 570438256 /nfs/dbraw/zinc/43/82/56/570438256.db2.gz LYDRUDVJDQLUGH-UDWIEESQSA-N -1 0 384.461 3.906 50 30 GHEARM COc1cc(OC)c(C=Nn2c(=S)[n-]nc2-c2ccccc2C)c(OC)c1 ZINC000005648566 570449743 /nfs/dbraw/zinc/44/97/43/570449743.db2.gz WALDOHHTONGXFS-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM CCOc1cc(/C=N/N=c2/scc(C)n2CC)cc(Br)c1O ZINC000002887883 570520172 /nfs/dbraw/zinc/52/01/72/570520172.db2.gz VCDWRIFAKPEDFG-FUMQFTAPSA-N -1 0 384.299 3.680 50 30 GHEARM CCOC(=O)c1c(C)c(C(C)=O)sc1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000004739502 570953970 /nfs/dbraw/zinc/95/39/70/570953970.db2.gz LKAIOTZYABWDFK-QGMBQPNBSA-N -1 0 376.390 3.800 50 30 GHEARM C[C@]12CC[C@@H]3[C@H](CC[C@@H]4Cc5[n-]c(=O)c(C#N)c(C#N)c5C[C@@]43C)[C@@H]1CC[C@H]2O ZINC000252441345 570956404 /nfs/dbraw/zinc/95/64/04/570956404.db2.gz RONRYQJFHZPPMI-BPZLPIDASA-N -1 0 391.515 3.849 50 30 biogenic GHEARM COc1ccc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)c(OC)c1 ZINC000252628757 882552629 /nfs/dbraw/zinc/55/26/29/882552629.db2.gz SXCDTZMKQYDVIW-PMCKANNTSA-N -1 0 398.440 3.636 50 30 GHEARM COc1cc(C(=O)/C=C\c2ccccc2OC(F)(F)F)ccc1OCC(=O)[O-] ZINC000096930384 915214606 /nfs/dbraw/zinc/21/46/06/915214606.db2.gz FPPCMNJDQUNEPZ-VURMDHGXSA-N -1 0 396.317 3.953 50 30 GHEARM N#CC1(C#N)C(=N)C(C(=O)[O-])=C2CCCC[C@H]2[C@H]1c1cccc(C(F)(F)F)c1 ZINC000001055158 206346522 /nfs/dbraw/zinc/34/65/22/206346522.db2.gz MEZXQYPDQNNHAC-GDBMZVCRSA-N -1 0 387.361 3.860 50 30 GHEARM COC(=O)c1ccc(/C=C/C(=O)c2cnc3sc(C(=O)[O-])c(C)c3c2)cc1 ZINC000032933458 207421143 /nfs/dbraw/zinc/42/11/43/207421143.db2.gz TXGUMGHARDVMAO-VMPITWQZSA-N -1 0 381.409 3.986 50 30 GHEARM C=CCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2C)c1 ZINC000002864282 518934341 /nfs/dbraw/zinc/93/43/41/518934341.db2.gz HYTFYJHGFSGRAP-UHFFFAOYSA-N -1 0 378.881 3.673 50 30 GHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(OC)c2)cc1 ZINC000005900409 520812411 /nfs/dbraw/zinc/81/24/11/520812411.db2.gz GYBZWKSGJSANKN-UDWIEESQSA-N -1 0 384.461 3.906 50 30 GHEARM COc1cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc([N+](=O)[O-])c1[O-] ZINC000033309207 521951902 /nfs/dbraw/zinc/95/19/02/521951902.db2.gz CWBKFPXBKLRKKV-OQLLNIDSSA-N -1 0 385.401 3.509 50 30 GHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1cccc2ccccc21 ZINC000102798935 523790790 /nfs/dbraw/zinc/79/07/90/523790790.db2.gz PVUXOXPSZBIGCP-JBCNATCCSA-N -1 0 387.435 3.908 50 30 GHEARM CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000017057611 523875084 /nfs/dbraw/zinc/87/50/84/523875084.db2.gz XYHIMOKLNQQMLK-MHWRWJLKSA-N -1 0 399.428 3.763 50 30 GHEARM COc1ccc(OC)c(C([O-])=CC(=O)C(=O)Nc2cc(Cl)ccc2OC)c1 ZINC000101355607 524802393 /nfs/dbraw/zinc/80/23/93/524802393.db2.gz KENXYGQXUYPMRP-YBEGLDIGSA-N -1 0 391.807 3.629 50 30 GHEARM Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000102490138 525784730 /nfs/dbraw/zinc/78/47/30/525784730.db2.gz QOTFBGHLMQGEAQ-SELCWUDQSA-N -1 0 399.830 3.545 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)s1 ZINC000102925269 526355208 /nfs/dbraw/zinc/35/52/08/526355208.db2.gz MWFWIGZJGBIDEA-SXWSKBOKSA-N -1 0 383.454 3.534 50 30 GHEARM C#CCN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O ZINC000012342682 570237176 /nfs/dbraw/zinc/23/71/76/570237176.db2.gz BFEDZBITJOETJI-OQLLNIDSSA-N -1 0 387.800 3.968 50 30 GHEARM CC(=O)[N-]C(Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F ZINC000003138052 570330314 /nfs/dbraw/zinc/33/03/14/570330314.db2.gz AZMWAZBQGRZDHM-UHFFFAOYSA-N -1 0 384.198 3.954 50 30 GHEARM CC[C@@H](C)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000004738593 570399806 /nfs/dbraw/zinc/39/98/06/570399806.db2.gz DBOKWBDQKRVFRX-KOOYPKMISA-N -1 0 393.443 3.810 50 30 GHEARM Cc1nn(-c2ccccc2)c(C)c1C=Nn1c(=S)[n-]nc1-c1ccncc1 ZINC000005611806 570449202 /nfs/dbraw/zinc/44/92/02/570449202.db2.gz DYPXGFTVAJPWLY-CIAFOILYSA-N -1 0 375.461 3.687 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2)no1 ZINC000005800520 570693487 /nfs/dbraw/zinc/69/34/87/570693487.db2.gz HJWNBNZHQUEZCH-SFHVURJKSA-N -1 0 378.359 3.905 50 30 GHEARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC#N)cc3)C2=O)c1 ZINC000033154907 570830008 /nfs/dbraw/zinc/83/00/08/570830008.db2.gz VIMLRVVPCOARQB-PDGQHHTCSA-N -1 0 375.384 3.713 50 30 GHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(OCC)cc3)cc2[n-]c1=S ZINC000003631285 570879570 /nfs/dbraw/zinc/87/95/70/570879570.db2.gz CDJQSAXQXJOHTJ-UHFFFAOYSA-N -1 0 381.457 3.896 50 30 GHEARM C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OC ZINC000013914483 570902493 /nfs/dbraw/zinc/90/24/93/570902493.db2.gz YANTYTQPUBOYOW-PDGQHHTCSA-N -1 0 392.411 3.764 50 30 GHEARM CCN1C2=C(C(=O)CCC2)C(c2ccc(OC)c(C(=O)[O-])c2)C2=C1CCCC2=O ZINC000000792229 570929986 /nfs/dbraw/zinc/92/99/86/570929986.db2.gz RMMDSKRJSALMMA-UHFFFAOYSA-N -1 0 395.455 3.827 50 30 GHEARM C#CCOc1ccc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000252595868 571003758 /nfs/dbraw/zinc/00/37/58/571003758.db2.gz CEQQVZJXGKWXDV-AHDBMNBVSA-N -1 0 392.436 3.631 50 30 GHEARM COC(=O)c1ccc(N=Nc2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000252597274 571004398 /nfs/dbraw/zinc/00/43/98/571004398.db2.gz CQZVSVNVYLFNFD-UHFFFAOYSA-N -1 0 398.422 3.692 50 30 GHEARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(C#N)c1 ZINC000003375800 862374348 /nfs/dbraw/zinc/37/43/48/862374348.db2.gz MAOJRIIULGLDMQ-UHFFFAOYSA-N -1 0 381.251 3.520 50 30 GHEARM C[C@@H]1CCc2sc(NC(=O)[C@H]3CC(Cl)=CC[C@@H]3C(=O)[O-])c(C#N)c2C1 ZINC000004181108 862846454 /nfs/dbraw/zinc/84/64/54/862846454.db2.gz ALGGPDBMSJBQIC-CDMKHQONSA-N -1 0 378.881 3.917 50 30 GHEARM Cc1cc([O-])c(CN2CCOCC2)c2c1C(=O)/C(=C/c1cccc(Cl)c1)O2 ZINC000020573483 860610390 /nfs/dbraw/zinc/61/03/90/860610390.db2.gz DFJJKUPQJNVWJC-WQRHYEAKSA-N -1 0 385.847 3.802 50 30 GHEARM COc1ccc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc1OCc1ccccc1 ZINC000105639744 890469356 /nfs/dbraw/zinc/46/93/56/890469356.db2.gz SCKDOMISYCQQDY-ZVXDMYHRSA-N -1 0 392.407 3.502 50 30 GHEARM COc1cc2c(cc1OC)[C@@H]([N-]C(=O)C(F)(F)F)/C(=C/c1cccs1)C2=O ZINC000006858377 206686787 /nfs/dbraw/zinc/68/67/87/206686787.db2.gz NJNYFCQPOHNQFG-NYXMJBRJSA-N -1 0 397.374 3.765 50 30 GHEARM CC(C)c1nn2c(nc(C(C)C)c2S(=O)(=O)[N-]c2ccccc2C#N)s1 ZINC000065184035 222107933 /nfs/dbraw/zinc/10/79/33/222107933.db2.gz IDANRIAPLSJIOG-UHFFFAOYSA-N -1 0 389.506 3.710 50 30 GHEARM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nccs2)c1 ZINC000096336508 524172749 /nfs/dbraw/zinc/17/27/49/524172749.db2.gz SBOPMOHOEBERNN-HNNXBMFYSA-N -1 0 398.465 3.996 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)no1 ZINC000102804366 525046620 /nfs/dbraw/zinc/04/66/20/525046620.db2.gz NWMIPYCTUWVQON-GHNGSUTGSA-N -1 0 396.349 3.888 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Cl)c2)o1 ZINC000102498278 525945013 /nfs/dbraw/zinc/94/50/13/525945013.db2.gz RHKYOWIGMPVGBO-IBOXJLQUSA-N -1 0 395.802 3.658 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2)s1 ZINC000102797674 526354246 /nfs/dbraw/zinc/35/42/46/526354246.db2.gz WCCGBZNCQJQWKU-IBOXJLQUSA-N -1 0 395.415 3.612 50 30 GHEARM Cc1ccc(C)c(S(=O)(=O)[N-]C(=O)CCc2nnc(-c3ccsc3)o2)c1 ZINC000048472177 570252296 /nfs/dbraw/zinc/25/22/96/570252296.db2.gz QMRHSKNVZNCWAY-UHFFFAOYSA-N -1 0 391.474 3.693 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)C=Cc2cccc(C(F)(F)F)c2)n1 ZINC000007985673 570349304 /nfs/dbraw/zinc/34/93/04/570349304.db2.gz QXJZREIKILGGBK-VBROQKIQSA-N -1 0 394.374 3.903 50 30 GHEARM CCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)[O-])cc3)S2)cc1 ZINC000004695955 570394247 /nfs/dbraw/zinc/39/42/47/570394247.db2.gz DHKDSAZMDDILMH-GZTJUZNOSA-N -1 0 382.441 3.604 50 30 GHEARM COc1cccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(Cl)cc2Cl)c1 ZINC000006304710 570476477 /nfs/dbraw/zinc/47/64/77/570476477.db2.gz GUISHMWKADCDNK-HNNXBMFYSA-N -1 0 378.211 3.868 50 30 GHEARM CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000005238229 570524112 /nfs/dbraw/zinc/52/41/12/570524112.db2.gz VDYXUIUATPLHDT-UHFFFAOYSA-N -1 0 390.468 3.602 50 30 GHEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccccc2Cl)nc1-c1ccccc1 ZINC000005238228 570524233 /nfs/dbraw/zinc/52/42/33/570524233.db2.gz WFLCBTHTGMNAPF-UHFFFAOYSA-N -1 0 396.859 3.693 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/[C@@H]4[C@H](C)CC(C)=C[C@@H]4C)c3=O)c2c1 ZINC000008743466 570539625 /nfs/dbraw/zinc/53/96/25/570539625.db2.gz VJKINILCVSZAGY-ZWJZFAQRSA-N -1 0 380.448 3.664 50 30 GHEARM CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000036145028 570560476 /nfs/dbraw/zinc/56/04/76/570560476.db2.gz AWVHKFATHIPDQQ-UHFFFAOYSA-N -1 0 399.399 3.827 50 30 GHEARM CCNC(=S)Nc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2OC)c1 ZINC000013597777 570761988 /nfs/dbraw/zinc/76/19/88/570761988.db2.gz WYYZCPZSVJVZAB-UHFFFAOYSA-N -1 0 379.507 3.522 50 30 GHEARM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000004048000 570925442 /nfs/dbraw/zinc/92/54/42/570925442.db2.gz DUEWEVXFMNFKQJ-UFFVCSGVSA-N -1 0 379.376 3.542 50 30 GHEARM N#Cc1cc(S(=O)(=O)[N-]c2noc(-c3ccccc3Cl)n2)ccc1Cl ZINC000252508868 570979461 /nfs/dbraw/zinc/97/94/61/570979461.db2.gz XWGTZHPVLDTLQI-UHFFFAOYSA-N -1 0 395.227 3.716 50 30 GHEARM CC(=O)Nc1ccc(N=Nc2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000252612747 571015743 /nfs/dbraw/zinc/01/57/43/571015743.db2.gz IVLMDZNBGHUWTD-UHFFFAOYSA-N -1 0 397.438 3.864 50 30 GHEARM CN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000252617521 571019372 /nfs/dbraw/zinc/01/93/72/571019372.db2.gz KUUNKBNNOIIUOH-GOPRROFKSA-N -1 0 388.832 3.978 50 30 GHEARM C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C1=O ZINC000004694814 206227800 /nfs/dbraw/zinc/22/78/00/206227800.db2.gz QRVGUBKWWROZPL-LDADJPATSA-N -1 0 393.420 3.633 50 30 GHEARM C=CCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000005100536 206229070 /nfs/dbraw/zinc/22/90/70/206229070.db2.gz DUJDRHPELAONNM-LDADJPATSA-N -1 0 389.386 3.837 50 30 GHEARM CCCc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CCCN(CC(F)(F)F)C2)cc1 ZINC000095373427 521403922 /nfs/dbraw/zinc/40/39/22/521403922.db2.gz PQDPCYSKAKKZOY-AWEZNQCLSA-N -1 0 392.443 3.559 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C)cc2)no1 ZINC000102726435 525045315 /nfs/dbraw/zinc/04/53/15/525045315.db2.gz PGJXERQWXDWQNP-SELCWUDQSA-N -1 0 378.384 3.819 50 30 GHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@H]2c2ccccc2Cl)cc1 ZINC000019904226 526022254 /nfs/dbraw/zinc/02/22/54/526022254.db2.gz IMRYTTMQUYQWHT-SFHVURJKSA-N -1 0 399.830 3.701 50 30 GHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCO2)[C@@H]1C[C@H]1c1cccc(Cl)c1 ZINC000050204651 570330574 /nfs/dbraw/zinc/33/05/74/570330574.db2.gz SUQUXFYWSWSJRO-LSDHHAIUSA-N -1 0 393.848 3.560 50 30 GHEARM Cc1ccc(S(=O)(=O)/C(=N/[N-]c2cc(Cl)cc(Cl)c2)[N+](=O)[O-])cc1 ZINC000004394407 570373512 /nfs/dbraw/zinc/37/35/12/570373512.db2.gz ALXWXYOBKOGJHO-NBVRZTHBSA-N -1 0 388.232 3.735 50 30 GHEARM CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000004660197 570390192 /nfs/dbraw/zinc/39/01/92/570390192.db2.gz ZZZNQWQCNOZEAD-UHFFFAOYSA-N -1 0 386.787 3.665 50 30 GHEARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)c(Cl)c1 ZINC000004740732 570401106 /nfs/dbraw/zinc/40/11/06/570401106.db2.gz HXHYQBPTQCILMD-AHURVMIPSA-N -1 0 392.267 3.760 50 30 GHEARM C=C(C)C[C@H]1N(c2cccc3ccccc32)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000005216973 570513176 /nfs/dbraw/zinc/51/31/76/570513176.db2.gz UNQJGGLNVXXYSR-XRYLAESTSA-N -1 0 375.424 3.546 50 30 GHEARM CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1O ZINC000004591268 570621747 /nfs/dbraw/zinc/62/17/47/570621747.db2.gz HBIYUOUXFDDKTH-KQHCDTJNSA-N -1 0 398.440 3.723 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccs2)no1 ZINC000005800495 570693482 /nfs/dbraw/zinc/69/34/82/570693482.db2.gz ARHCITKVWVTSBY-MRXNPFEDSA-N -1 0 384.388 3.967 50 30 GHEARM Cc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000104185347 570897060 /nfs/dbraw/zinc/89/70/60/570897060.db2.gz IJKUSTKOEXVHOS-UYTDBDHRSA-N -1 0 395.415 3.612 50 30 GHEARM COCc1cc(C)nc(N=NCc2ccc(-c3cccc(C(=O)[O-])c3)o2)c1C#N ZINC000252427229 570955162 /nfs/dbraw/zinc/95/51/62/570955162.db2.gz XTULYHMAZGIYLE-UHFFFAOYSA-N -1 0 390.399 3.812 50 30 GHEARM COc1ccc(N=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])cc1OC ZINC000252589352 570997730 /nfs/dbraw/zinc/99/77/30/570997730.db2.gz AJKKTADLWACQSI-UHFFFAOYSA-N -1 0 381.182 3.831 50 30 GHEARM COc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c(OC)c1OC ZINC000016213440 571046082 /nfs/dbraw/zinc/04/60/82/571046082.db2.gz JUKOWADVHYLTFF-UHFFFAOYSA-N -1 0 376.482 3.896 50 30 GHEARM Oc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1 ZINC000001297118 206371239 /nfs/dbraw/zinc/37/12/39/206371239.db2.gz XUBOZKVQAQSWKI-RQZCQDPDSA-N -1 0 375.251 3.958 50 30 GHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NN1C(=S)N=NC1c1ccc(C)cc1 ZINC000002751883 206433973 /nfs/dbraw/zinc/43/39/73/206433973.db2.gz CYAXJROAUWURJM-CIAFOILYSA-N -1 0 390.472 3.624 50 30 GHEARM C[C@@H]1C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@@]1(C(=O)[O-])c1ccccc1 ZINC000004728641 206549190 /nfs/dbraw/zinc/54/91/90/206549190.db2.gz GZBLEGZPSIEDSO-YZIOPHNTSA-N -1 0 398.375 3.723 50 30 GHEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(C)cc2)cc(OC)c1OC ZINC000006009096 206637451 /nfs/dbraw/zinc/63/74/51/206637451.db2.gz BGIDECJWJQAUNJ-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM N#Cc1c(=O)[n-]c(SCc2cccc([N+](=O)[O-])c2)c(C#N)c1-c1ccccc1 ZINC000006584653 206655189 /nfs/dbraw/zinc/65/51/89/206655189.db2.gz VLVLAUAFLJZIJT-UHFFFAOYSA-N -1 0 388.408 3.986 50 30 GHEARM C=CCOc1ccc(/C=C2\CCn3c2nc2sc(C(=O)[O-])c(C)c2c3=O)cc1 ZINC000014093525 209005726 /nfs/dbraw/zinc/00/57/26/209005726.db2.gz YGDWTYHNABDBHZ-SDNWHVSQSA-N -1 0 394.452 3.974 50 30 GHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc(Cl)cc2)O3)CC1 ZINC000022575511 521686744 /nfs/dbraw/zinc/68/67/44/521686744.db2.gz QFWAFXZZSLRACV-MOSHPQCFSA-N -1 0 398.890 3.799 50 30 GHEARM CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097944219 521733331 /nfs/dbraw/zinc/73/33/31/521733331.db2.gz DQPJFMCLKVVOGW-UHFFFAOYSA-N -1 0 391.127 3.861 50 30 GHEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2cccc(F)c2)cc(OC)c1OC ZINC000006004625 521900828 /nfs/dbraw/zinc/90/08/28/521900828.db2.gz LJUJAADSWUPDOZ-KEBDBYFISA-N -1 0 388.424 3.655 50 30 GHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2cccc(OC(C)C)c2)c1O ZINC000002265815 525775492 /nfs/dbraw/zinc/77/54/92/525775492.db2.gz SFJMDRNKOBAPPY-RGVLZGJSSA-N -1 0 384.461 3.991 50 30 GHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2O)C1=C([O-])c1cccs1 ZINC000096336111 526833225 /nfs/dbraw/zinc/83/32/25/526833225.db2.gz DGSQNXCKDUCNJV-AWEZNQCLSA-N -1 0 384.438 3.693 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)s1 ZINC000006444660 570423703 /nfs/dbraw/zinc/42/37/03/570423703.db2.gz AKPYBJDIMPFPKG-MRXNPFEDSA-N -1 0 395.415 3.769 50 30 GHEARM COc1cc(C=Nn2c(-c3ccccc3F)n[n-]c2=S)ccc1OC(C)=O ZINC000005668875 570500510 /nfs/dbraw/zinc/50/05/10/570500510.db2.gz CYNOKKZYJVQZBK-KEBDBYFISA-N -1 0 386.408 3.563 50 30 GHEARM N#Cc1ccc([N-]S(=O)(=O)c2ccc(-c3nnc(C4CCC4)o3)s2)cc1 ZINC000064920541 570591093 /nfs/dbraw/zinc/59/10/93/570591093.db2.gz YUEDPBKRKVOFLK-UHFFFAOYSA-N -1 0 386.458 3.738 50 30 GHEARM O=C(N=S(=O)([O-])c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000044123874 570632018 /nfs/dbraw/zinc/63/20/18/570632018.db2.gz ABYBLUFGBBBGOG-UHFFFAOYSA-N -1 0 390.204 3.616 50 30 GHEARM Cc1nnc(N=Cc2cc(Br)cc(Br)c2[O-])s1 ZINC000252614977 571017648 /nfs/dbraw/zinc/01/76/48/571017648.db2.gz JOJMBCPRKONXTR-UHFFFAOYSA-N -1 0 377.061 3.828 50 30 GHEARM C[C@H]1C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@]1(C(=O)[O-])c1ccccc1 ZINC000252678877 861507922 /nfs/dbraw/zinc/50/79/22/861507922.db2.gz GZBLEGZPSIEDSO-HXPMCKFVSA-N -1 0 398.375 3.723 50 30 GHEARM O=c1[nH]c2ccc(/N=C/c3cc(Cc4ccccc4)cc([N+](=O)[O-])c3[O-])cc2[nH]1 ZINC000004150568 862826567 /nfs/dbraw/zinc/82/65/67/862826567.db2.gz ODEMEYVKTYSGSN-WSDLNYQXSA-N -1 0 388.383 3.811 50 30 GHEARM Cc1cc([O-])c(CN2CCOCC2)c2c1C(=O)/C(=C/c1ccccc1Cl)O2 ZINC000020591567 860615456 /nfs/dbraw/zinc/61/54/56/860615456.db2.gz VDDHEKOWVUBUIU-WQRHYEAKSA-N -1 0 385.847 3.802 50 30 GHEARM CCOC(=O)c1c(/N=C/c2cc(OC)cc([N+](=O)[O-])c2[O-])sc2c1CCC2 ZINC000000722036 206319562 /nfs/dbraw/zinc/31/95/62/206319562.db2.gz SCXBKTDHMIXQGE-DJKKODMXSA-N -1 0 390.417 3.787 50 30 GHEARM CN(C(=O)CSc1nc(C2CCCCC2)c(C#N)c(=O)[n-]1)c1ccccc1 ZINC000001043296 206344343 /nfs/dbraw/zinc/34/43/43/206344343.db2.gz QFBAMFHJGNSFPX-UHFFFAOYSA-N -1 0 382.489 3.857 50 30 GHEARM CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1 ZINC000019913910 207169510 /nfs/dbraw/zinc/16/95/10/207169510.db2.gz GKQKTLSYRIAKNJ-UHFFFAOYSA-N -1 0 395.455 3.583 50 30 GHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccoc3)[C@H]2c2ccco2)s1 ZINC000032609562 519889227 /nfs/dbraw/zinc/88/92/27/519889227.db2.gz RWGFJJYOPCBMKQ-CYBMUJFWSA-N -1 0 385.401 3.630 50 30 GHEARM CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\[O-] ZINC000013464238 520720145 /nfs/dbraw/zinc/72/01/45/520720145.db2.gz HVACVAMWXKGBDA-HTXNQAPBSA-N -1 0 385.332 3.667 50 30 GHEARM COc1ccc(C(=O)/C=C/c2cn(CCC(=O)[O-])nc2-c2ccccc2)cc1 ZINC000005603904 523540925 /nfs/dbraw/zinc/54/09/25/523540925.db2.gz VVURDQUJVPIEQV-FMIVXFBMSA-N -1 0 376.412 3.930 50 30 GHEARM Cc1cccc(NC(=O)c2[nH]cnc2[N-]N=C(C#N)C(=O)Nc2ccccc2)c1 ZINC000005885421 524666202 /nfs/dbraw/zinc/66/62/02/524666202.db2.gz XGKCYHGBECRAJD-QQXSKIMKSA-N -1 0 387.403 3.550 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccncc2)no1 ZINC000102535898 525047010 /nfs/dbraw/zinc/04/70/10/525047010.db2.gz PZMMAVUUIWHKSZ-GROYHEBESA-N -1 0 395.802 3.658 50 30 GHEARM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013570356 525223949 /nfs/dbraw/zinc/22/39/49/525223949.db2.gz VSSVFGJMNDYTEF-QGZVFWFLSA-N -1 0 396.424 3.836 50 30 GHEARM Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000017951209 525790860 /nfs/dbraw/zinc/79/08/60/525790860.db2.gz NZQDUVCTGOUQIV-GOSISDBHSA-N -1 0 399.830 3.701 50 30 GHEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102497138 526954139 /nfs/dbraw/zinc/95/41/39/526954139.db2.gz RASBXZXAOUISDR-ISYIFQNYSA-N -1 0 397.858 3.941 50 30 GHEARM O=C([O-])COc1ccc(C(=O)/C=C/c2ccc(Br)cc2F)cc1 ZINC000007007730 527617582 /nfs/dbraw/zinc/61/75/82/527617582.db2.gz PZHUUIXFBXNMLL-XBXARRHUSA-N -1 0 379.181 3.948 50 30 GHEARM C/N=C1\S/C(=C\c2ccc(-c3ccc(Cl)cc3C(=O)[O-])o2)C(=O)N1C ZINC000002138799 570275802 /nfs/dbraw/zinc/27/58/02/570275802.db2.gz BBBKFFWWBATGOW-QEEYBCOYSA-N -1 0 376.821 3.830 50 30 GHEARM O=C([O-])c1cccc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)c1 ZINC000022959453 570296800 /nfs/dbraw/zinc/29/68/00/570296800.db2.gz QIRPNGSBTIDUBM-UHFFFAOYSA-N -1 0 383.450 3.647 50 30 GHEARM C=CCOc1ccccc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)NC1=O ZINC000006317498 570377170 /nfs/dbraw/zinc/37/71/70/570377170.db2.gz QMMXJCUHTMQMOI-ATVHPVEESA-N -1 0 380.425 3.841 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccccc2F)C1=C([O-])c1ccc(F)cc1 ZINC000006554076 570483024 /nfs/dbraw/zinc/48/30/24/570483024.db2.gz IJMNGIXMOYWUCV-QGZVFWFLSA-N -1 0 393.349 3.538 50 30 GHEARM COc1ccc(CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000002738369 570510513 /nfs/dbraw/zinc/51/05/13/570510513.db2.gz HAEODNGDEFEDGJ-UHFFFAOYSA-N -1 0 397.237 3.822 50 30 GHEARM Cc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000005238311 570524364 /nfs/dbraw/zinc/52/43/64/570524364.db2.gz UHIGHIJJTSPAFX-AWEZNQCLSA-N -1 0 390.468 3.736 50 30 GHEARM O=C1C(=O)N(c2nncs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1cccs1 ZINC000008996343 570545942 /nfs/dbraw/zinc/54/59/42/570545942.db2.gz XPGBXCWJQPANRD-CYBMUJFWSA-N -1 0 387.417 3.522 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2)no1 ZINC000005800492 570693579 /nfs/dbraw/zinc/69/35/79/570693579.db2.gz HJWNBNZHQUEZCH-GOSISDBHSA-N -1 0 378.359 3.905 50 30 GHEARM C[C@H]1CCc2c(sc3[nH]c(=O)c(C(=O)Nc4ccc(F)c(C#N)c4)c([O-])c23)C1 ZINC000065150524 570711638 /nfs/dbraw/zinc/71/16/38/570711638.db2.gz ILLLZRXGUIDUAO-VIFPVBQESA-N -1 0 397.431 3.683 50 30 GHEARM CCOc1cccc2c1OCC(C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1)=C2 ZINC000058367764 570729378 /nfs/dbraw/zinc/72/93/78/570729378.db2.gz PDTUVPHNBQXCQP-UHFFFAOYSA-N -1 0 393.848 3.860 50 30 GHEARM O=C1Nc2ccccc2C1=N[N-]c1nc(-c2ccc(Br)cc2)cs1 ZINC000013465520 570755040 /nfs/dbraw/zinc/75/50/40/570755040.db2.gz VKHFATHQACURET-UHFFFAOYSA-N -1 0 399.273 3.763 50 30 GHEARM CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100936638 570781380 /nfs/dbraw/zinc/78/13/80/570781380.db2.gz CWNMKUPTWIKJBQ-KQHCDTJNSA-N -1 0 396.424 3.737 50 30 GHEARM CC1CCC(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2ccc(C(=O)[O-])cc2)CC1 ZINC000012539436 570838570 /nfs/dbraw/zinc/83/85/70/570838570.db2.gz VZQHTJYCCUWTFG-WBAAUIMVSA-N -1 0 383.444 3.638 50 30 GHEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1 ZINC000071663024 570883570 /nfs/dbraw/zinc/88/35/70/570883570.db2.gz HAJIMAAFMCTARS-AWEZNQCLSA-N -1 0 385.414 3.731 50 30 GHEARM O=C([O-])c1ccc(-n2cccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 ZINC000004738867 570953446 /nfs/dbraw/zinc/95/34/46/570953446.db2.gz YNTWMFWLQGOJCE-XQNSMLJCSA-N -1 0 375.428 3.763 50 30 GHEARM COc1ccc(-c2csc(N=Cc3c([O-])c4ccccc4oc3=O)n2)cc1 ZINC000044827536 570978358 /nfs/dbraw/zinc/97/83/58/570978358.db2.gz HDCNUZKENKGZEZ-GDNBJRDFSA-N -1 0 378.409 3.916 50 30 GHEARM C=C(C)C[C@@H]1N(c2cccc3ccccc32)C(=O)[C@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000002421543 856639733 /nfs/dbraw/zinc/63/97/33/856639733.db2.gz UNQJGGLNVXXYSR-ZJQTUCFNSA-N -1 0 375.424 3.546 50 30 GHEARM C=C(C)COC(=O)c1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000040161647 856691806 /nfs/dbraw/zinc/69/18/06/856691806.db2.gz PBTYUNOEONXYJW-UHFFFAOYSA-N -1 0 375.446 3.537 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)no1 ZINC000008996682 856695868 /nfs/dbraw/zinc/69/58/68/856695868.db2.gz CLAVHHPRNNMEKZ-KRWDZBQOSA-N -1 0 382.347 3.806 50 30 GHEARM N#Cc1c(=O)[n-]c(SCC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000019794117 860370230 /nfs/dbraw/zinc/37/02/30/860370230.db2.gz CUTDTTAQXVBKSA-UHFFFAOYSA-N -1 0 381.844 3.937 50 30 GHEARM CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)[O-])o1 ZINC000013124906 210050662 /nfs/dbraw/zinc/05/06/62/210050662.db2.gz SNLIHVVKCAQEBS-GHXNOFRVSA-N -1 0 376.162 3.723 50 30 GHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(F)cc2)cc1 ZINC000000846416 209271734 /nfs/dbraw/zinc/27/17/34/209271734.db2.gz DCXPDJCFDWGOSV-IBGZPJMESA-N -1 0 397.402 3.577 50 30 GHEARM CC(C)CCn1c2ccccc2c([O-])c(C(=O)Nc2ccccc2C#N)c1=O ZINC000100701475 211389461 /nfs/dbraw/zinc/38/94/61/211389461.db2.gz LZRGNRUDVWSOQK-UHFFFAOYSA-N -1 0 375.428 3.877 50 30 GHEARM C=CCN1C(=O)C(=Cc2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)NC1=S ZINC000013801445 518831399 /nfs/dbraw/zinc/83/13/99/518831399.db2.gz CCDYBBZIZVDPAD-GDNBJRDFSA-N -1 0 396.424 3.606 50 30 GHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccccc1O ZINC000100507556 520899433 /nfs/dbraw/zinc/89/94/33/520899433.db2.gz WFTUZILCIHSAJF-OQKWZONESA-N -1 0 377.429 3.706 50 30 GHEARM COc1cc(C(=O)/C=C\c2ccccc2Br)ccc1OCC(=O)[O-] ZINC000033547159 522052424 /nfs/dbraw/zinc/05/24/24/522052424.db2.gz GKQVROBZISOQGR-VURMDHGXSA-N -1 0 391.217 3.817 50 30 GHEARM COc1ccc2[nH]cc(CC/N=C/c3ccc(OC)c(OC)c3C(=O)[O-])c2c1 ZINC000019833637 525490581 /nfs/dbraw/zinc/49/05/81/525490581.db2.gz YMEDETLGYBJNIB-SSDVNMTOSA-N -1 0 382.416 3.554 50 30 GHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(C)cc2)cc1 ZINC000019923061 526022661 /nfs/dbraw/zinc/02/26/61/526022661.db2.gz SBTAFGRGXLBBRS-HXUWFJFHSA-N -1 0 393.439 3.747 50 30 GHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102643247 527584779 /nfs/dbraw/zinc/58/47/79/527584779.db2.gz AQFVKQYKABSMIX-GHNGSUTGSA-N -1 0 399.830 3.627 50 30 GHEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@@H]2C(F)(F)F)cc1OC ZINC000048492618 570252450 /nfs/dbraw/zinc/25/24/50/570252450.db2.gz CNOTTWJDQLFNDX-RYUDHWBXSA-N -1 0 395.399 3.718 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000004820027 570408499 /nfs/dbraw/zinc/40/84/99/570408499.db2.gz FAPLLIUMSCZXAJ-KRWDZBQOSA-N -1 0 391.814 3.913 50 30 GHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1Br ZINC000006007095 570464026 /nfs/dbraw/zinc/46/40/26/570464026.db2.gz XZDQJYCTNSTUGI-LZYBPNLTSA-N -1 0 379.239 3.854 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)CCC(=O)c2cc(C)sc2C)n1 ZINC000006653541 570520682 /nfs/dbraw/zinc/52/06/82/570520682.db2.gz UPIWYRLBGYTDFG-AWEZNQCLSA-N -1 0 390.486 3.512 50 30 GHEARM CCOc1ccccc1NC(=S)N[N-]S(=O)(=O)c1c(C)cc(C)cc1C ZINC000008683734 570537048 /nfs/dbraw/zinc/53/70/48/570537048.db2.gz WZIRFPCCPBFSFH-UHFFFAOYSA-N -1 0 393.534 3.602 50 30 GHEARM COc1ccc(-c2csc(C)n2)cc1S(=O)(=O)[N-]c1cccc(C#N)c1 ZINC000065060206 570668055 /nfs/dbraw/zinc/66/80/55/570668055.db2.gz TYLQDXBFNDMKRG-UHFFFAOYSA-N -1 0 385.470 3.800 50 30 GHEARM CC[C@H](C)c1ccc(N=Cc2c([O-])[nH]c(=O)n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000101579201 570827187 /nfs/dbraw/zinc/82/71/87/570827187.db2.gz VKVUWSGPILZGMY-WQEJZQBCSA-N -1 0 393.443 3.504 50 30 GHEARM CCOC(=O)N=c1[n-]nc(SCC(=O)Nc2ccccc2C(C)C)s1 ZINC000032891711 570889340 /nfs/dbraw/zinc/88/93/40/570889340.db2.gz YFEQQPLWYRYFCD-UHFFFAOYSA-N -1 0 380.495 3.974 50 30 GHEARM CCOc1cc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1O ZINC000252605857 571007108 /nfs/dbraw/zinc/00/71/08/571007108.db2.gz GNMWOXVKJGEQCU-UQZIKHPZSA-N -1 0 398.440 3.723 50 30 GHEARM CC(C)C[N-]C(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575323 926363799 /nfs/dbraw/zinc/36/37/99/926363799.db2.gz AHFNPDNPRWKYLB-LURJTMIESA-N -1 0 385.173 3.794 50 30 GHEARM CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000027551504 519840232 /nfs/dbraw/zinc/84/02/32/519840232.db2.gz GUVBIYHOYKGFPU-FQEVSTJZSA-N -1 0 393.439 3.863 50 30 GHEARM COc1ccc(C(=O)/C=C\c2ccc(NC(C)=O)cc2)cc1CSCC(=O)[O-] ZINC000096891486 523544580 /nfs/dbraw/zinc/54/45/80/523544580.db2.gz IHEJYTNIXKIVCU-UITAMQMPSA-N -1 0 399.468 3.868 50 30 GHEARM CN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102900523 523678054 /nfs/dbraw/zinc/67/80/54/523678054.db2.gz OUERWONKTUXTME-IDTYTIONSA-N -1 0 390.208 3.640 50 30 GHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 ZINC000102798336 523788715 /nfs/dbraw/zinc/78/87/15/523788715.db2.gz KOZNRSPDDJJVMZ-GHNGSUTGSA-N -1 0 385.847 3.717 50 30 GHEARM O=C([O-])[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000085385540 527657649 /nfs/dbraw/zinc/65/76/49/527657649.db2.gz PCYMBWIMOZWEHC-XOMICKMZSA-N -1 0 388.876 3.989 50 30 GHEARM CCc1ccc(N2C(=O)C(=CNc3ccc(C)cc3C)C(=O)[N-]C2=S)cc1 ZINC000004739283 570400557 /nfs/dbraw/zinc/40/05/57/570400557.db2.gz SWCSLAOXVLHGDZ-QQZPLFJDSA-N -1 0 379.485 3.632 50 30 GHEARM COc1cc(OC)c(C=Nn2c(=S)[n-]nc2C2CCCCC2)c(OC)c1 ZINC000009329781 570555483 /nfs/dbraw/zinc/55/54/83/570555483.db2.gz VAOGFLGTOVUTKC-YBFXNURJSA-N -1 0 376.482 3.896 50 30 GHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)cc2OC)cc1 ZINC000005900442 570802061 /nfs/dbraw/zinc/80/20/61/570802061.db2.gz ZVQWSACEGRWFSB-UDWIEESQSA-N -1 0 384.461 3.906 50 30 GHEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000101231753 570817105 /nfs/dbraw/zinc/81/71/05/570817105.db2.gz QNYSJPFLHYTQBF-GHNGSUTGSA-N -1 0 383.831 3.956 50 30 GHEARM CCOc1cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1O ZINC000252605856 571006917 /nfs/dbraw/zinc/00/69/17/571006917.db2.gz GNMWOXVKJGEQCU-GIKHVEQZSA-N -1 0 398.440 3.723 50 30 GHEARM Cc1[n-]n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(=O)c1N=Nc1ccccc1 ZINC000252627869 882324954 /nfs/dbraw/zinc/32/49/54/882324954.db2.gz SDBQSBVDFDOHPT-UHFFFAOYSA-N -1 0 391.309 3.804 50 30 GHEARM COc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OC(=O)c1ccco1 ZINC000007890723 879900611 /nfs/dbraw/zinc/90/06/11/879900611.db2.gz AJSYAQXIZFLJGF-CIAFOILYSA-N -1 0 380.356 3.652 50 30 GHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2)s1 ZINC000009088625 209811451 /nfs/dbraw/zinc/81/14/51/209811451.db2.gz HMJBQBWHYQDVFW-CYBMUJFWSA-N -1 0 399.453 3.636 50 30 GHEARM O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000001508043 209330290 /nfs/dbraw/zinc/33/02/90/209330290.db2.gz PKPPLYJNHZTNAX-ZVBGSRNCSA-N -1 0 392.396 3.621 50 30 GHEARM C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O ZINC000004694803 209139727 /nfs/dbraw/zinc/13/97/27/209139727.db2.gz GQQUYSGFGFKJGA-LDADJPATSA-N -1 0 393.420 3.633 50 30 GHEARM COC(=O)c1sc2ccccc2c1S(=O)(=O)[N-]c1cccc(C)c1C#N ZINC000181149332 211706823 /nfs/dbraw/zinc/70/68/23/211706823.db2.gz MLNOGMUMHJURDB-UHFFFAOYSA-N -1 0 386.454 3.669 50 30 GHEARM C=CCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c([O-])c2ccccc21 ZINC000100602522 519151786 /nfs/dbraw/zinc/15/17/86/519151786.db2.gz NBPGQOFZVWGZAG-UHFFFAOYSA-N -1 0 395.415 3.894 50 30 GHEARM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(OC)cc2)cc1OC ZINC000001300087 520853662 /nfs/dbraw/zinc/85/36/62/520853662.db2.gz DZQDYRQZKWTMIO-UDWIEESQSA-N -1 0 384.461 3.906 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(F)c2)no1 ZINC000102804199 525045612 /nfs/dbraw/zinc/04/56/12/525045612.db2.gz DLRHZDXBEJWDBJ-SELCWUDQSA-N -1 0 396.349 3.888 50 30 GHEARM CC(=N[N-]c1nc(-c2ccc(Br)cc2)cs1)c1nonc1C ZINC000004474903 570376499 /nfs/dbraw/zinc/37/64/99/570376499.db2.gz IPWSXLVAFITYSZ-CAOOACKPSA-N -1 0 378.255 3.522 50 30 GHEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000004578369 570386135 /nfs/dbraw/zinc/38/61/35/570386135.db2.gz ILSGMDAKIPBSQA-ATJXCDBQSA-N -1 0 385.383 3.814 50 30 GHEARM COc1ccc(/C=N/N(C)c2cc(C)nc(-c3ccccc3[O-])n2)cc1OC ZINC000004697414 570394204 /nfs/dbraw/zinc/39/42/04/570394204.db2.gz TZZTXTXMQQZMAS-LPYMAVHISA-N -1 0 378.432 3.645 50 30 GHEARM CCCCc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000004738601 570400295 /nfs/dbraw/zinc/40/02/95/570400295.db2.gz ULGAKSKSLBRWPR-IXOWOOARSA-N -1 0 393.443 3.639 50 30 GHEARM C=C(C)C[C@H]1N(c2cccc3ccccc32)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000005216977 570513092 /nfs/dbraw/zinc/51/30/92/570513092.db2.gz UNQJGGLNVXXYSR-ISKJSYKVSA-N -1 0 375.424 3.546 50 30 GHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000006813948 570618092 /nfs/dbraw/zinc/61/80/92/570618092.db2.gz MYAHNKUKRVMWRU-NHFXJNLRSA-N -1 0 393.439 3.753 50 30 GHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1 ZINC000012406614 570653998 /nfs/dbraw/zinc/65/39/98/570653998.db2.gz MFRYMJJQBFMPGP-SSDVNMTOSA-N -1 0 395.337 3.906 50 30 GHEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2ccc(Cl)cc2)c1=O ZINC000005863459 570798440 /nfs/dbraw/zinc/79/84/40/570798440.db2.gz KVPUMTDDPYKISV-UHFFFAOYSA-N -1 0 385.206 3.953 50 30 GHEARM CCOC(=O)N=c1[n-]nc(SCC(=O)Nc2cc(Cl)ccc2C)s1 ZINC000032891697 570889433 /nfs/dbraw/zinc/88/94/33/570889433.db2.gz KNUJORHVDLWBFP-UHFFFAOYSA-N -1 0 386.886 3.813 50 30 GHEARM CC(C)(C)C(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]1c1ccc(F)cc1 ZINC000004576289 570904760 /nfs/dbraw/zinc/90/47/60/570904760.db2.gz CXBNBHQEBMTJBU-KRWDZBQOSA-N -1 0 391.439 3.781 50 30 GHEARM Cc1ccc(N2C(=O)C(=CNc3ccc4ccccc4c3)C(=O)[N-]C2=S)cc1 ZINC000016292793 570921449 /nfs/dbraw/zinc/92/14/49/570921449.db2.gz IGEPIVBYEKWFMN-QMFLXTPQSA-N -1 0 387.464 3.915 50 30 GHEARM N#Cc1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2-n2cccn2)cc1 ZINC000007729049 571024496 /nfs/dbraw/zinc/02/44/96/571024496.db2.gz SWYKKBDMTQXESJ-UHFFFAOYSA-N -1 0 392.362 3.564 50 30 GHEARM Cc1ccccc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000008844189 856383137 /nfs/dbraw/zinc/38/31/37/856383137.db2.gz ATXMUJIWMLLOCO-AWEZNQCLSA-N -1 0 390.468 3.736 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)C=Cc2c(F)cccc2Cl)n1 ZINC000097997980 1021160514 /nfs/dbraw/zinc/16/05/14/1021160514.db2.gz UVWKLRJHWHGIPB-FOQNGQEVSA-N -1 0 378.812 3.677 50 30 GHEARM N#Cc1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000015739002 210168059 /nfs/dbraw/zinc/16/80/59/210168059.db2.gz VICJUVYJLLEFKE-UHFFFAOYSA-N -1 0 383.454 3.673 50 30 GHEARM CN(C)c1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000005065718 209565193 /nfs/dbraw/zinc/56/51/93/209565193.db2.gz KHLVLBMQIJPTHD-YBLIXAOFSA-N -1 0 381.457 3.685 50 30 GHEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(F)c(F)c2)nc1-c1ccccc1 ZINC000001438798 209328125 /nfs/dbraw/zinc/32/81/25/209328125.db2.gz KTPFFRRXPOMWNR-UHFFFAOYSA-N -1 0 398.394 3.730 50 30 GHEARM CCOc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)c1[O-] ZINC000013388288 520787273 /nfs/dbraw/zinc/78/72/73/520787273.db2.gz NHMNOADPYIWEDG-OQLLNIDSSA-N -1 0 385.401 3.591 50 30 GHEARM CC1=CC(=O)C(=C([O-])C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)O1 ZINC000102970762 520851361 /nfs/dbraw/zinc/85/13/61/520851361.db2.gz QFNSZRXIILIRGB-CHHLAKQQSA-N -1 0 398.418 3.768 50 30 GHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000102879699 523789565 /nfs/dbraw/zinc/78/95/65/523789565.db2.gz AAHPKSDZIKFQGX-GROYHEBESA-N -1 0 389.810 3.547 50 30 GHEARM CC[C@H](C)[N-]C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576290 523989642 /nfs/dbraw/zinc/98/96/42/523989642.db2.gz YGEHORBAJATJMA-UJURSFKZSA-N -1 0 385.173 3.936 50 30 GHEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000019904221 526021226 /nfs/dbraw/zinc/02/12/26/526021226.db2.gz ULYIIOXDBHUBCX-GOSISDBHSA-N -1 0 399.830 3.701 50 30 GHEARM O=C(CSc1ccc2c(c1)OCCO2)[N-]S(=O)(=O)c1ccccc1Cl ZINC000048578140 527158946 /nfs/dbraw/zinc/15/89/46/527158946.db2.gz WTCHQNJOTXYTRU-UHFFFAOYSA-N -1 0 399.877 3.549 50 30 GHEARM N#Cc1cc(NN=Cc2cc(Cl)cc(Cl)c2[O-])c([N+](=O)[O-])cc1C#N ZINC000005756605 570250471 /nfs/dbraw/zinc/25/04/71/570250471.db2.gz ZCJNUWWONCJDCL-IFRROFPPSA-N -1 0 376.159 3.797 50 30 GHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(OCCC)cc2)c1=O ZINC000002589665 570333267 /nfs/dbraw/zinc/33/32/67/570333267.db2.gz TUQIOJHCBBHNSL-UHFFFAOYSA-N -1 0 378.428 3.934 50 30 GHEARM O=C1C(=O)N(c2nncs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000005819014 570458313 /nfs/dbraw/zinc/45/83/13/570458313.db2.gz RLXOITMWCFZYLU-HNNXBMFYSA-N -1 0 399.378 3.599 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2F)no1 ZINC000006412953 570479610 /nfs/dbraw/zinc/47/96/10/570479610.db2.gz XAYCQWZKMLVTIA-INIZCTEOSA-N -1 0 384.388 3.967 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)s1 ZINC000006813470 570617105 /nfs/dbraw/zinc/61/71/05/570617105.db2.gz VMJGFBJGOVMCQS-AWEZNQCLSA-N -1 0 383.454 3.691 50 30 GHEARM N#CC(c1nc2c(s1)CCc1ccccc1-2)=C1[N-]S(=O)(=O)c2ccccc21 ZINC000005577535 570659860 /nfs/dbraw/zinc/65/98/60/570659860.db2.gz LUMQNDCVHLSRKD-OAHLLOKOSA-N -1 0 391.477 3.707 50 30 GHEARM Cc1n[nH]c(SC(=Cc2ccc(OCc3ccccc3C#N)cc2)C(=O)[O-])n1 ZINC000001279697 570953071 /nfs/dbraw/zinc/95/30/71/570953071.db2.gz RDGDXUNYFGIRMB-VCHYOVAHSA-N -1 0 392.440 3.782 50 30 GHEARM O=c1c(N=Nc2cccc([N+](=O)[O-])c2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000252460226 570960173 /nfs/dbraw/zinc/96/01/73/570960173.db2.gz CSMQKLPCIGAZNG-UHFFFAOYSA-N -1 0 385.383 3.814 50 30 GHEARM COc1cc(/C=C2\Oc3c(cccc3Br)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000299738283 861280080 /nfs/dbraw/zinc/28/00/80/861280080.db2.gz QPUDYRDLYRACBW-QPEQYQDCSA-N -1 0 392.161 3.688 50 30 GHEARM Cc1ccccc1[C@H]1C(=C(O)C(C)C)C(=O)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000057878137 862268226 /nfs/dbraw/zinc/26/82/26/862268226.db2.gz YBCUDWHNEMDYRE-SFHVURJKSA-N -1 0 379.412 3.818 50 30 GHEARM C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(F)cc1 ZINC000008654655 856311625 /nfs/dbraw/zinc/31/16/25/856311625.db2.gz AAZMTRDZSYCAIM-GFCCVEGCSA-N -1 0 394.431 3.567 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(O)c2)no1 ZINC000009243792 857004897 /nfs/dbraw/zinc/00/48/97/857004897.db2.gz JBXUHOSIYZMGQC-INIZCTEOSA-N -1 0 382.397 3.533 50 30 GHEARM C=CCN(CC=C)C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000095973885 860727461 /nfs/dbraw/zinc/72/74/61/860727461.db2.gz BQDLTYWYMMPFII-UHFFFAOYSA-N -1 0 375.060 3.731 50 30 GHEARM COCCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000252634339 880076848 /nfs/dbraw/zinc/07/68/48/880076848.db2.gz WMLOFKAZEWIKDX-DPFLMNNXSA-N -1 0 382.441 3.635 50 30 GHEARM CCSC(=N)N/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000002286678 209355049 /nfs/dbraw/zinc/35/50/49/209355049.db2.gz ZDYYAQYZANXRSB-LHHJGKSTSA-N -1 0 381.093 3.529 50 30 GHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/C=C/c2ccccc2)O3)CC1 ZINC000022930735 209236981 /nfs/dbraw/zinc/23/69/81/209236981.db2.gz SVOGPOIFXQFHAB-DDIODMMUSA-N -1 0 390.483 3.702 50 30 GHEARM C=CCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1 ZINC000001901999 209168302 /nfs/dbraw/zinc/16/83/02/209168302.db2.gz MIXUULFVYNDRDI-LTBFUDJGSA-N -1 0 377.487 3.562 50 30 GHEARM C[C@H](C(=O)[O-])n1cc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c2ccccc21 ZINC000071763208 211061018 /nfs/dbraw/zinc/06/10/18/211061018.db2.gz CPIVQXBVJRYTOA-CYBMUJFWSA-N -1 0 383.411 3.865 50 30 GHEARM C[C@@H](C(=O)[O-])n1cc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c2ccccc21 ZINC000071763207 211060759 /nfs/dbraw/zinc/06/07/59/211060759.db2.gz CPIVQXBVJRYTOA-ZDUSSCGKSA-N -1 0 383.411 3.865 50 30 GHEARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)c1ccccc1 ZINC000001129376 520864158 /nfs/dbraw/zinc/86/41/58/520864158.db2.gz SGUXRCFGZURMOC-UHFFFAOYSA-N -1 0 384.251 3.541 50 30 GHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCCCC1 ZINC000101423209 520897866 /nfs/dbraw/zinc/89/78/66/520897866.db2.gz SUTMAUCYNKOGJX-HIXSDJFHSA-N -1 0 389.459 3.503 50 30 GHEARM Cc1cc(C)nc(N=C([N-]C(=O)C(F)(F)F)N2CCc3ccccc3C2)n1 ZINC000017246613 524574963 /nfs/dbraw/zinc/57/49/63/524574963.db2.gz XKJCOYFWBGDGQG-UHFFFAOYSA-N -1 0 377.370 3.658 50 30 GHEARM COc1ccccc1[C@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1cc(C)on1 ZINC000102804581 524802846 /nfs/dbraw/zinc/80/28/46/524802846.db2.gz PVTBBGZAVSFNIN-HVESIFNPSA-N -1 0 396.424 3.679 50 30 GHEARM Cc1ccc(N2C(=O)C(=CNc3ccccc3C(C)C)C(=O)[N-]C2=S)cc1 ZINC000100201946 524927495 /nfs/dbraw/zinc/92/74/95/524927495.db2.gz QHORFMDPEIHYQS-QQZPLFJDSA-N -1 0 379.485 3.885 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccs2)no1 ZINC000102803999 525047847 /nfs/dbraw/zinc/04/78/47/525047847.db2.gz UBMMQXOQRRKZOQ-IBOXJLQUSA-N -1 0 384.388 3.810 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(C3CC3)nc3ccccc32)n1 ZINC000006607501 526400365 /nfs/dbraw/zinc/40/03/65/526400365.db2.gz YWIITQMNLCGRTB-INIZCTEOSA-N -1 0 391.452 3.910 50 30 GHEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102929646 526953719 /nfs/dbraw/zinc/95/37/19/526953719.db2.gz LWNFGTIAIGRGKX-ISYIFQNYSA-N -1 0 397.858 3.941 50 30 GHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl ZINC000019880365 527584877 /nfs/dbraw/zinc/58/48/77/527584877.db2.gz HOSGALFIMZIJHO-SFHVURJKSA-N -1 0 399.830 3.783 50 30 GHEARM CC[C@@H](C)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000004738595 570399772 /nfs/dbraw/zinc/39/97/72/570399772.db2.gz DBOKWBDQKRVFRX-HXCVSQATSA-N -1 0 393.443 3.810 50 30 GHEARM CCc1ccc(N2C(=O)C(=CNc3cc(C)ccc3C)C(=O)[N-]C2=S)cc1 ZINC000004738573 570400003 /nfs/dbraw/zinc/40/00/03/570400003.db2.gz INWMHVHPCBZCNA-ORWNMUSCSA-N -1 0 379.485 3.632 50 30 GHEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccccc2F)cc(OC)c1OC ZINC000006004642 570464131 /nfs/dbraw/zinc/46/41/31/570464131.db2.gz FHPGSCMKAWNSMB-KEBDBYFISA-N -1 0 388.424 3.655 50 30 GHEARM CCCCN(CCCC)C(=S)NN=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000008682419 570575658 /nfs/dbraw/zinc/57/56/58/570575658.db2.gz PMLKHHBTXYOILZ-RCCKNPSSSA-N -1 0 387.553 3.997 50 30 GHEARM CCCCn1c(=O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c([O-])c2ccccc21 ZINC000006783384 570589991 /nfs/dbraw/zinc/58/99/91/570589991.db2.gz UWVKBQLCMSSEGF-UHFFFAOYSA-N -1 0 388.405 3.508 50 30 GHEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(CCc2ccccc2)c1=O ZINC000005863624 570798493 /nfs/dbraw/zinc/79/84/93/570798493.db2.gz IKGYOMBACYRIMA-UHFFFAOYSA-N -1 0 378.815 3.553 50 30 GHEARM CN(C)c1ccc(C=Nn2cc(O)c(-c3nc4ccccc4s3)c2N)cc1 ZINC000102730841 570859508 /nfs/dbraw/zinc/85/95/08/570859508.db2.gz HSATXKQOPXFRGR-SRZJJHSQSA-N -1 0 377.473 3.958 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/[C@@H]4[C@H](C)C=C(C)C[C@H]4C)c3=O)c2c1 ZINC000252347097 570954585 /nfs/dbraw/zinc/95/45/85/570954585.db2.gz VJKINILCVSZAGY-AQYSRGBPSA-N -1 0 380.448 3.664 50 30 GHEARM COc1ccc(Cl)cc1C=CC(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000048507558 852300828 /nfs/dbraw/zinc/30/08/28/852300828.db2.gz BWXZVWLLOBHZOT-TWGQIWQCSA-N -1 0 390.848 3.720 50 30 GHEARM CC1(C)Cc2c(C#N)c(NC(=O)[C@H]3CC(Cl)=CC[C@@H]3C(=O)[O-])sc2CO1 ZINC000004181121 862847055 /nfs/dbraw/zinc/84/70/55/862847055.db2.gz RNRTXPUGQROPJP-QWRGUYRKSA-N -1 0 394.880 3.643 50 30 GHEARM COCc1cc(C)nc(N=NCc2ccc(-c3ccccc3C(=O)[O-])o2)c1C#N ZINC000004181521 230833029 /nfs/dbraw/zinc/83/30/29/230833029.db2.gz XYCQBFBQCKFOFY-FOKLQQMPSA-N -1 0 390.399 3.812 50 30 GHEARM C=CCOc1ccc(C=C(Cl)c2nc3cc(C(=O)[O-])ccc3c(=O)[nH]2)cc1 ZINC000012792479 209165014 /nfs/dbraw/zinc/16/50/14/209165014.db2.gz ZYUJTRGFEWLITN-YBEGLDIGSA-N -1 0 382.803 3.923 50 30 GHEARM CC(C)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCOCC3)C2=O)cc1 ZINC000022625754 519834324 /nfs/dbraw/zinc/83/43/24/519834324.db2.gz MYOFAUNNUHYMFO-BKUYFWCQSA-N -1 0 379.456 3.964 50 30 GHEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102695467 521234368 /nfs/dbraw/zinc/23/43/68/521234368.db2.gz HGQXUCPQZRRDPD-SELCWUDQSA-N -1 0 394.383 3.601 50 30 GHEARM CC[C@@H](C)[N-]C(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576282 522212518 /nfs/dbraw/zinc/21/25/18/522212518.db2.gz YGEHORBAJATJMA-XINAWCOVSA-N -1 0 385.173 3.936 50 30 GHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 ZINC000102798332 523789086 /nfs/dbraw/zinc/78/90/86/523789086.db2.gz KOZNRSPDDJJVMZ-SELCWUDQSA-N -1 0 385.847 3.717 50 30 GHEARM Cc1ccc(N2C(=O)C(=CNc3cccc4ccccc43)C(=O)[N-]C2=S)cc1 ZINC000100200323 524930163 /nfs/dbraw/zinc/93/01/63/524930163.db2.gz VSNJYYYCZCJXAQ-ZMPUUUETSA-N -1 0 387.464 3.915 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)no1 ZINC000102803802 525046238 /nfs/dbraw/zinc/04/62/38/525046238.db2.gz NDTBIFOJIFYFCB-SELCWUDQSA-N -1 0 378.359 3.748 50 30 GHEARM O=c1c(N=Nc2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000100512641 526947960 /nfs/dbraw/zinc/94/79/60/526947960.db2.gz UXZRKDTZBCSXLI-BSYVCWPDSA-N -1 0 385.383 3.814 50 30 GHEARM N#CC(=C([O-])c1ccc(C(N)=O)cc1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000051656626 570306744 /nfs/dbraw/zinc/30/67/44/570306744.db2.gz YFPQUPGRLGXCJJ-LBPRGKRZSA-N -1 0 389.358 3.904 50 30 GHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(Br)c3c(c2)OCCO3)c1 ZINC000004863202 570350512 /nfs/dbraw/zinc/35/05/12/570350512.db2.gz KPDGPMBRPOWQLO-CAOOACKPSA-N -1 0 379.166 3.585 50 30 GHEARM C[C@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000064099366 570392203 /nfs/dbraw/zinc/39/22/03/570392203.db2.gz YAGSEQMUFAIDOR-JQWIXIFHSA-N -1 0 396.292 3.613 50 30 GHEARM CC[C@H](C)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000004738596 570399763 /nfs/dbraw/zinc/39/97/63/570399763.db2.gz DBOKWBDQKRVFRX-IDDYBALXSA-N -1 0 393.443 3.810 50 30 GHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000006813932 570618175 /nfs/dbraw/zinc/61/81/75/570618175.db2.gz MYAHNKUKRVMWRU-YDJIHCHBSA-N -1 0 393.439 3.753 50 30 GHEARM COc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)c1[O-] ZINC000000952799 570737553 /nfs/dbraw/zinc/73/75/53/570737553.db2.gz UEYMRDXVVAJBEU-AWQFTUOYSA-N -1 0 384.417 3.690 50 30 GHEARM Cc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(Cc3ccc(Cl)cc3)c2)c1 ZINC000005860762 570798167 /nfs/dbraw/zinc/79/81/67/570798167.db2.gz RQGKHISXXMIJAK-UHFFFAOYSA-N -1 0 378.815 3.667 50 30 GHEARM O=C1c2ccccc2C(=O)C(c2cccc(I)c2)=C1[O-] ZINC000005729649 570908897 /nfs/dbraw/zinc/90/88/97/570908897.db2.gz VVUZVZGELWXNPM-UHFFFAOYSA-N -1 0 376.149 3.640 50 30 GHEARM COc1ccc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)c(OC)c1 ZINC000252614176 571017375 /nfs/dbraw/zinc/01/73/75/571017375.db2.gz JGSHIHQSGGSRFL-PMCKANNTSA-N -1 0 398.440 3.636 50 30 GHEARM C[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O)C(=O)[O-] ZINC000009420136 857192211 /nfs/dbraw/zinc/19/22/11/857192211.db2.gz BNHKRLIBWBLXOX-NUEDXCKTSA-N -1 0 389.201 3.917 50 30 GHEARM O=C(C=Cc1ccc2c(c1)OCCO2)[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000064695959 877303340 /nfs/dbraw/zinc/30/33/40/877303340.db2.gz BBAKUIAVPWTCIM-QHHAFSJGSA-N -1 0 397.811 3.609 50 30 GHEARM N#Cc1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2OCC(F)(F)F)c1 ZINC000022609012 900200650 /nfs/dbraw/zinc/20/06/50/900200650.db2.gz IAQMRJGDWLBAMV-UHFFFAOYSA-N -1 0 390.770 3.954 50 30 GHEARM C[C@H](Oc1cccc(C(=O)/C=C\c2cc(Cl)ccc2[N+](=O)[O-])c1)C(=O)[O-] ZINC000098055969 916132869 /nfs/dbraw/zinc/13/28/69/916132869.db2.gz VDTUSEWVWCOORS-OFSNVTPPSA-N -1 0 375.764 3.996 50 30 GHEARM CCN(CC)S(=O)(=O)c1ccc([O-])c(N=Cc2ccc3ncccc3c2)c1 ZINC000254441286 916714682 /nfs/dbraw/zinc/71/46/82/916714682.db2.gz MTEZDCJDDHQSRX-UHFFFAOYSA-N -1 0 383.473 3.722 50 30 GHEARM Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c1C ZINC000018118680 210215291 /nfs/dbraw/zinc/21/52/91/210215291.db2.gz PGAIJDYZPFNNRR-UHFFFAOYSA-N -1 0 390.468 3.656 50 30 GHEARM N#Cc1c(=O)[n-]c(SCC(=O)OC2CCCC2)nc1-c1ccc(Cl)cc1 ZINC000015859828 210173827 /nfs/dbraw/zinc/17/38/27/210173827.db2.gz HPIDDQDCTIOBCQ-UHFFFAOYSA-N -1 0 389.864 3.952 50 30 GHEARM COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1C ZINC000004660262 209505952 /nfs/dbraw/zinc/50/59/52/209505952.db2.gz UEXVXMUUOLKULW-KQHCDTJNSA-N -1 0 382.441 3.936 50 30 GHEARM C=CCOc1ccc(/C=C2/SC(=S)N([C@H](CCC)C(=O)[O-])C2=O)cc1 ZINC000005965670 209142849 /nfs/dbraw/zinc/14/28/49/209142849.db2.gz CPFLMPVQFKYZFT-XDPMZMSMSA-N -1 0 377.487 3.706 50 30 GHEARM C/N=C1/S/C(=C\c2ccc(-c3ccc(Cl)cc3C(=O)[O-])o2)C(=O)N1C ZINC000033291483 518571700 /nfs/dbraw/zinc/57/17/00/518571700.db2.gz BBBKFFWWBATGOW-ZOBMXMCISA-N -1 0 376.821 3.830 50 30 GHEARM CC(C)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000097944215 519701124 /nfs/dbraw/zinc/70/11/24/519701124.db2.gz NHJDCQYSWCTMHJ-UHFFFAOYSA-N -1 0 387.164 3.953 50 30 GHEARM COc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)c1 ZINC000096336511 524111378 /nfs/dbraw/zinc/11/13/78/524111378.db2.gz ISBNKGKQLWKJEP-OAHLLOKOSA-N -1 0 382.397 3.528 50 30 GHEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102864112 526955406 /nfs/dbraw/zinc/95/54/06/526955406.db2.gz GTCDOGZBAJRMDU-NHFXJNLRSA-N -1 0 388.398 3.843 50 30 GHEARM O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccccc1 ZINC000102531357 526955887 /nfs/dbraw/zinc/95/58/87/526955887.db2.gz CKJGDAGCGCABKX-WOOAAIBNSA-N -1 0 375.380 3.607 50 30 GHEARM O=C1C(=O)N(c2ccc(Br)cc2)C(=S)C1=C([O-])c1ccccc1 ZINC000100222544 526956571 /nfs/dbraw/zinc/95/65/71/526956571.db2.gz RGVMOVFXJBDUHK-YPKPFQOOSA-N -1 0 388.242 3.662 50 30 GHEARM O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000033921629 527044886 /nfs/dbraw/zinc/04/48/86/527044886.db2.gz SHXHWOPEFBMMKJ-ZSOIEALJSA-N -1 0 375.793 3.845 50 30 in-vitro GHEARM O=C1c2ccccc2C2=NC3=C(C(=O)CCC3)[C@H](c3cc([N+](=O)[O-])ccc3[O-])[C@H]12 ZINC000096307123 527132983 /nfs/dbraw/zinc/13/29/83/527132983.db2.gz QRCWIPYHIWGVDI-ICSRJNTNSA-N -1 0 388.379 3.707 50 30 GHEARM O=C(C=C([O-])c1ccccc1)C(=O)Nc1ccc(I)cc1 ZINC000101355153 527592849 /nfs/dbraw/zinc/59/28/49/527592849.db2.gz YUFKJPNQIKSWNK-GDNBJRDFSA-N -1 0 393.180 3.555 50 30 GHEARM C=CCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1 ZINC000002179578 570252826 /nfs/dbraw/zinc/25/28/26/570252826.db2.gz UWJTZEZLBUFVDF-UHFFFAOYSA-N -1 0 378.881 3.673 50 30 GHEARM CCc1ccc(N2C(=O)C(=CNc3cc(Cl)ccc3C)C(=O)[N-]C2=S)cc1 ZINC000004738576 570399822 /nfs/dbraw/zinc/39/98/22/570399822.db2.gz UKXHZGGKACXLLU-RSFOSLOZSA-N -1 0 399.903 3.977 50 30 GHEARM COc1cccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(Cl)cc2Cl)c1 ZINC000006304604 570476420 /nfs/dbraw/zinc/47/64/20/570476420.db2.gz GUISHMWKADCDNK-OAHLLOKOSA-N -1 0 378.211 3.868 50 30 GHEARM COc1ccc(OCCSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000005238273 570524471 /nfs/dbraw/zinc/52/44/71/570524471.db2.gz XCMBTKFPTCRVDE-UHFFFAOYSA-N -1 0 393.468 3.797 50 30 GHEARM C[C@@H]1CCc2sc(NC(=O)[C@@H]3CC(Cl)=CC[C@@H]3C(=O)[O-])c(C#N)c2C1 ZINC000004181104 862846858 /nfs/dbraw/zinc/84/68/58/862846858.db2.gz ALGGPDBMSJBQIC-SUZMYJTESA-N -1 0 378.881 3.917 50 30 GHEARM COc1ccc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)c(OC)c1 ZINC000252628756 882551489 /nfs/dbraw/zinc/55/14/89/882551489.db2.gz SXCDTZMKQYDVIW-LXBZPWOBSA-N -1 0 398.440 3.636 50 30 GHEARM CCc1ccc2nc3[n-]c(NN=Cc4ccc(Br)o4)nnc-3c2c1 ZINC000005471594 209597972 /nfs/dbraw/zinc/59/79/72/209597972.db2.gz RYOFECDMHQXCTE-QGMBQPNBSA-N -1 0 385.225 3.870 50 30 GHEARM CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000004682391 209510774 /nfs/dbraw/zinc/51/07/74/209510774.db2.gz WJHZQGZEWNBGJI-KERPIWHLSA-N -1 0 397.412 3.917 50 30 GHEARM [O-]C1=C[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc21 ZINC000002317085 209356101 /nfs/dbraw/zinc/35/61/01/209356101.db2.gz XWGJIOQTBKLKGX-SECBINFHSA-N -1 0 382.178 3.809 50 30 GHEARM Cc1cc(=O)[n-]c(N=C(NC(=O)c2ccccc2)Nc2cccc(Cl)c2C)n1 ZINC000002210756 209349869 /nfs/dbraw/zinc/34/98/69/209349869.db2.gz LLINZWAQGSLOCL-UHFFFAOYSA-N -1 0 395.850 3.570 50 30 GHEARM N#CC1(C#N)C(=N)C(C(=O)[O-])=C2CCCC[C@H]2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000001055156 209293965 /nfs/dbraw/zinc/29/39/65/209293965.db2.gz MEZXQYPDQNNHAC-ZBFHGGJFSA-N -1 0 387.361 3.860 50 30 GHEARM C=CCc1cc2c(cc1C(C(=O)[O-])c1cc3c(cc1CC=C)OCO3)OCO2 ZINC000085391982 209235540 /nfs/dbraw/zinc/23/55/40/209235540.db2.gz BEJYWGLEECQKDL-UHFFFAOYSA-N -1 0 380.396 3.818 50 30 GHEARM COc1cc(Br)c(/C=C2\Cc3c(cccc3O)C2=O)cc1OC ZINC000011336165 209190772 /nfs/dbraw/zinc/19/07/72/209190772.db2.gz FOPZTAFQPLNARV-IZZDOVSWSA-N -1 0 375.218 3.994 50 30 GHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3cc(OC)cc(OC)c3)cc2[n-]c1=S ZINC000012607448 519161479 /nfs/dbraw/zinc/16/14/79/519161479.db2.gz UIRVCAYWRIPBPZ-UHFFFAOYSA-N -1 0 397.456 3.515 50 30 GHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(Cl)cc2OC)c1=O ZINC000100490884 519263074 /nfs/dbraw/zinc/26/30/74/519263074.db2.gz KEWYNQFNICAEHG-UHFFFAOYSA-N -1 0 384.819 3.807 50 30 GHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)cc(OC)c1OC ZINC000005432778 522002185 /nfs/dbraw/zinc/00/21/85/522002185.db2.gz JVVVOOKIQAPZSZ-KEBDBYFISA-N -1 0 388.424 3.655 50 30 GHEARM CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000033932188 523675000 /nfs/dbraw/zinc/67/50/00/523675000.db2.gz OUNLRDPTTCFMPL-PPVAIKJXSA-N -1 0 383.385 3.527 50 30 GHEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccccc3)cc2)c1C ZINC000100803535 526640572 /nfs/dbraw/zinc/64/05/72/526640572.db2.gz QXWOAAQNVAYERE-SEYXRHQNSA-N -1 0 397.456 3.901 50 30 GHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(N(C)C)cc2)cc1OC ZINC000004869706 570414437 /nfs/dbraw/zinc/41/44/37/570414437.db2.gz FUFZIJJVIKYKMB-UDWIEESQSA-N -1 0 383.477 3.573 50 30 GHEARM Cc1ccc(-c2csc(C(C#N)=C3[N-]S(=O)(=O)c4ccccc43)n2)cc1 ZINC000005683954 570807934 /nfs/dbraw/zinc/80/79/34/570807934.db2.gz CNTLCFDPHNRZJJ-OAHLLOKOSA-N -1 0 379.466 3.917 50 30 GHEARM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000004091828 570933832 /nfs/dbraw/zinc/93/38/32/570933832.db2.gz LXWHTPGXHIWASI-LSHDLFTRSA-N -1 0 393.403 3.850 50 30 GHEARM CN(C)c1ccc(C#N)c([N-]S(=O)(=O)c2cc(Cl)sc2Cl)c1 ZINC000079075789 847541564 /nfs/dbraw/zinc/54/15/64/847541564.db2.gz OVOKBTISABNPRT-UHFFFAOYSA-N -1 0 376.290 3.793 50 30 GHEARM Cc1ccccc1[C@@H]1C(=C(O)C(C)C)C(=O)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000057878133 862268838 /nfs/dbraw/zinc/26/88/38/862268838.db2.gz YBCUDWHNEMDYRE-GOSISDBHSA-N -1 0 379.412 3.818 50 30 GHEARM Cc1ccsc1-c1nc(=NC(=O)N2CCc3c(CC#N)cccc3C2)s[n-]1 ZINC000599778400 871885376 /nfs/dbraw/zinc/88/53/76/871885376.db2.gz DDGAIJSGPVMBMR-UHFFFAOYSA-N -1 0 395.513 3.653 50 30 GHEARM COC(=O)N=C([N-]C(=O)OC)Nc1cc(OC(C)C)c(Cl)cc1Cl ZINC000096564323 914761016 /nfs/dbraw/zinc/76/10/16/914761016.db2.gz BSGRYKICUCSBRF-UHFFFAOYSA-N -1 0 378.212 3.671 50 30 GHEARM O=C([O-])COc1cccc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)c1 ZINC000004536712 230835772 /nfs/dbraw/zinc/83/57/72/230835772.db2.gz PUPVJNOIHNRXRP-OQLLNIDSSA-N -1 0 388.832 3.695 50 30 GHEARM COc1ccccc1[C@@H]1C(=C([O-])c2ccc(C)o2)C(=O)C(=O)N1c1cc(C)on1 ZINC000013003398 210045286 /nfs/dbraw/zinc/04/52/86/210045286.db2.gz BCJLMKQFRCGVOF-GOSISDBHSA-N -1 0 394.383 3.676 50 30 GHEARM COc1cc(C=Nc2n[n-]c(=S)n2Cc2ccccc2)cc(OC)c1OC ZINC000002392030 209361249 /nfs/dbraw/zinc/36/12/49/209361249.db2.gz ZKQBBVFVBVATIT-RGVLZGJSSA-N -1 0 384.461 3.765 50 30 GHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(F)cc2)cc1 ZINC000000846417 209272419 /nfs/dbraw/zinc/27/24/19/209272419.db2.gz DCXPDJCFDWGOSV-LJQANCHMSA-N -1 0 397.402 3.577 50 30 GHEARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(C#N)c1C ZINC000100535459 211387879 /nfs/dbraw/zinc/38/78/79/211387879.db2.gz FFACTAVEYJYXOH-WJDWOHSUSA-N -1 0 394.456 3.823 50 30 GHEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008739377 221054149 /nfs/dbraw/zinc/05/41/49/221054149.db2.gz DJWNRLYXKNIOQP-GOSISDBHSA-N -1 0 394.383 3.758 50 30 GHEARM C=CCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c([O-])c2ccccc21 ZINC000100602529 519152946 /nfs/dbraw/zinc/15/29/46/519152946.db2.gz KBTOWRWITAJGBW-UHFFFAOYSA-N -1 0 378.472 3.592 50 30 GHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(OCCC)cc2)c1=O ZINC000100602478 519262650 /nfs/dbraw/zinc/26/26/50/519262650.db2.gz NNYJXGXNAMZESC-UHFFFAOYSA-N -1 0 378.428 3.934 50 30 GHEARM CC(C)(O)C#Cc1ccccc1C(=O)N[C@@H](CSCc1ccccc1)C(=O)[O-] ZINC000082067930 519331419 /nfs/dbraw/zinc/33/14/19/519331419.db2.gz LGCGKVYOFMVBLF-IBGZPJMESA-N -1 0 397.496 3.500 50 30 GHEARM CC(C)CCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\[O-] ZINC000103767685 519664748 /nfs/dbraw/zinc/66/47/48/519664748.db2.gz WYRNEXHDWMRAND-CZIZESTLSA-N -1 0 399.359 3.913 50 30 GHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccccc2Cl)O3)CC1 ZINC000022575516 521687738 /nfs/dbraw/zinc/68/77/38/521687738.db2.gz YPBFHELLAROKJZ-MOSHPQCFSA-N -1 0 398.890 3.799 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Cl)c2)no1 ZINC000102724216 525047698 /nfs/dbraw/zinc/04/76/98/525047698.db2.gz KPGQXMOPNZXFKF-IBOXJLQUSA-N -1 0 384.775 3.856 50 30 GHEARM O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000018010306 527042025 /nfs/dbraw/zinc/04/20/25/527042025.db2.gz MFUAVIUJZHQKQR-MLPAPPSSSA-N -1 0 393.783 3.985 50 30 GHEARM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000001451106 570226315 /nfs/dbraw/zinc/22/63/15/570226315.db2.gz HNTGEFIVOJSMHJ-QGZVFWFLSA-N -1 0 396.424 3.836 50 30 GHEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)COC2CCCCC2)cc1C(F)(F)F ZINC000048514285 570252849 /nfs/dbraw/zinc/25/28/49/570252849.db2.gz KCENQIJADNRGKJ-UHFFFAOYSA-N -1 0 390.383 3.572 50 30 GHEARM C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2)CC1 ZINC000033115481 570312445 /nfs/dbraw/zinc/31/24/45/570312445.db2.gz FXKBJWSSDGAIJJ-UHFFFAOYSA-N -1 0 398.528 3.746 50 30 GHEARM O=C([O-])c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000004421950 570374668 /nfs/dbraw/zinc/37/46/68/570374668.db2.gz JYSCQEYUDVINQM-UHFFFAOYSA-N -1 0 376.412 3.573 50 30 GHEARM O=C([O-])c1ccc(COc2ccccc2CN=Nc2ncccc2[N+](=O)[O-])cc1 ZINC000004712057 570396915 /nfs/dbraw/zinc/39/69/15/570396915.db2.gz OHDCZBZDYRWJNB-WSDLNYQXSA-N -1 0 392.371 3.713 50 30 GHEARM Cc1cc(O)ccc1/C(c1ccccc1S(=O)(=O)[O-])=C1/C=CC(=O)C=C1C ZINC000005212268 570431469 /nfs/dbraw/zinc/43/14/69/570431469.db2.gz APQRURLENAYZRH-DYTRJAOYSA-N -1 0 382.437 3.834 50 30 GHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccco2)s1 ZINC000013690577 570863238 /nfs/dbraw/zinc/86/32/38/570863238.db2.gz XKDFFXHUNXBKDA-ZDUSSCGKSA-N -1 0 385.401 3.630 50 30 GHEARM CC1=CC(=O)C(=C([O-])C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)O1 ZINC000102970760 570872637 /nfs/dbraw/zinc/87/26/37/570872637.db2.gz QFNSZRXIILIRGB-OTDUKCBNSA-N -1 0 398.418 3.768 50 30 GHEARM COc1ccc2c(C)nc(NC(=N)N=C(C)c3ccccc3C(=O)[O-])nc2c1 ZINC000004808254 570997313 /nfs/dbraw/zinc/99/73/13/570997313.db2.gz JDXKSYFSSITHDY-SSDVNMTOSA-N -1 0 377.404 3.501 50 30 GHEARM CCc1nc2ccccc2c(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)c1C ZINC000007737253 571027858 /nfs/dbraw/zinc/02/78/58/571027858.db2.gz DDBOSWZIGOTVDI-OAHLLOKOSA-N -1 0 393.468 3.904 50 30 GHEARM C[C@@H]1CCc2sc(NC(=O)[C@H]3CC(Cl)=CC[C@H]3C(=O)[O-])c(C#N)c2C1 ZINC000245231272 856742475 /nfs/dbraw/zinc/74/24/75/856742475.db2.gz ALGGPDBMSJBQIC-XWIASGKRSA-N -1 0 378.881 3.917 50 30 GHEARM O=C1c2ccccc2C2=C1[C@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(CCCC1=O)N2 ZINC000001459753 209329849 /nfs/dbraw/zinc/32/98/49/209329849.db2.gz CDUYZPLDZUEFFR-GOSISDBHSA-N -1 0 388.379 3.602 50 30 GHEARM C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OC ZINC000004628530 209140053 /nfs/dbraw/zinc/14/00/53/209140053.db2.gz YANTYTQPUBOYOW-LDADJPATSA-N -1 0 392.411 3.764 50 30 GHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2[n-]c1=S ZINC000101246919 209137265 /nfs/dbraw/zinc/13/72/65/209137265.db2.gz OXPYMXFVJJGXLR-UHFFFAOYSA-N -1 0 389.839 3.916 50 30 GHEARM COc1ccc(-c2nc(NCc3ccccc3OC(F)F)[n-]c(=O)c2C#N)cc1 ZINC000040130040 210530247 /nfs/dbraw/zinc/53/02/47/210530247.db2.gz ISOKEOOZUKKUNL-UHFFFAOYSA-N -1 0 398.369 3.943 50 30 GHEARM C[C@@H](Oc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1)C(=O)[O-] ZINC000013078272 533923253 /nfs/dbraw/zinc/92/32/53/533923253.db2.gz NVNTYZUKQMMXBA-IBPQLXRUSA-N -1 0 388.803 3.859 50 30 GHEARM C=CCNc1[n-]n2c(nc(C)c(C)c2=O)c1-c1nc(-c2ccc(Cl)cc2)no1 ZINC000057354754 518966262 /nfs/dbraw/zinc/96/62/62/518966262.db2.gz FSVKCSPACHWNIZ-UHFFFAOYSA-N -1 0 396.838 3.608 50 30 GHEARM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1O ZINC000017112282 519126665 /nfs/dbraw/zinc/12/66/65/519126665.db2.gz XZWUZPJVDYNAPW-YBEGLDIGSA-N -1 0 396.374 3.775 50 30 GHEARM CC(=NNc1ccc(OC(F)(F)F)cc1)/C(=N/[O-])C(=O)Nc1ccccc1 ZINC000100066967 519351530 /nfs/dbraw/zinc/35/15/30/519351530.db2.gz WMFLQNISBWTCFH-AGLMHXQDSA-N -1 0 380.326 3.842 50 30 GHEARM COc1ccccc1[C@H]1C(=C([O-])c2ccc(C)o2)C(=O)C(=O)N1c1cc(C)on1 ZINC000102804402 524802105 /nfs/dbraw/zinc/80/21/05/524802105.db2.gz AIWYMOQGYJUWOU-GHNGSUTGSA-N -1 0 394.383 3.519 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccnc2)no1 ZINC000102862461 525045682 /nfs/dbraw/zinc/04/56/82/525045682.db2.gz VMLAGBCKJPVBSH-GROYHEBESA-N -1 0 395.802 3.658 50 30 GHEARM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102727905 525383394 /nfs/dbraw/zinc/38/33/94/525383394.db2.gz XCSHFGATYGRNNT-HVESIFNPSA-N -1 0 396.424 3.679 50 30 GHEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000096336514 525391954 /nfs/dbraw/zinc/39/19/54/525391954.db2.gz WPCDTLPIZMKNBV-HNNXBMFYSA-N -1 0 382.397 3.528 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)s1 ZINC000102925272 526353774 /nfs/dbraw/zinc/35/37/74/526353774.db2.gz MWFWIGZJGBIDEA-MRPLLJTBSA-N -1 0 383.454 3.534 50 30 GHEARM O=c1c(N=Nc2ccccc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000101441464 526947729 /nfs/dbraw/zinc/94/77/29/526947729.db2.gz DMEKDUXCVCATBB-BSYVCWPDSA-N -1 0 385.383 3.814 50 30 GHEARM O=c1c(N=Nc2cccc([N+](=O)[O-])c2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100005767 526948575 /nfs/dbraw/zinc/94/85/75/526948575.db2.gz CSMQKLPCIGAZNG-BSYVCWPDSA-N -1 0 385.383 3.814 50 30 GHEARM O=C([O-])C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F ZINC000100045419 527550977 /nfs/dbraw/zinc/55/09/77/527550977.db2.gz HFUCGDPRBKRBFR-UHFFFAOYSA-N -1 0 380.056 3.741 50 30 GHEARM CCc1ccc(N2C(=O)C(=CNc3cc(C)ccc3C)C(=O)[N-]C2=S)cc1 ZINC000004738574 570399880 /nfs/dbraw/zinc/39/98/80/570399880.db2.gz INWMHVHPCBZCNA-QQZPLFJDSA-N -1 0 379.485 3.632 50 30 GHEARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)c(Cl)c1 ZINC000004740731 570401011 /nfs/dbraw/zinc/40/10/11/570401011.db2.gz HXHYQBPTQCILMD-IDTCLIEOSA-N -1 0 392.267 3.760 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)CCC(=O)c2cc(C)sc2C)n1 ZINC000006653537 570520648 /nfs/dbraw/zinc/52/06/48/570520648.db2.gz UPIWYRLBGYTDFG-CQSZACIVSA-N -1 0 390.486 3.512 50 30 GHEARM O=C1C(=O)N(c2nncs2)[C@H](c2ccccc2F)C1=C([O-])c1cccs1 ZINC000008996274 570545905 /nfs/dbraw/zinc/54/59/05/570545905.db2.gz YYDPPCFHBJUJMY-CYBMUJFWSA-N -1 0 387.417 3.522 50 30 GHEARM Cc1cc(O)ccc1/C(c1ccccc1S(=O)(=O)[O-])=C1\C=CC(=O)C=C1C ZINC000012405067 570653107 /nfs/dbraw/zinc/65/31/07/570653107.db2.gz APQRURLENAYZRH-UZYVYHOESA-N -1 0 382.437 3.834 50 30 GHEARM CSc1ccc(Cl)c(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)c1 ZINC000007984341 862963284 /nfs/dbraw/zinc/96/32/84/862963284.db2.gz PKOBNRLYRYWTSH-GFCCVEGCSA-N -1 0 380.878 3.860 50 30 GHEARM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000004819725 209529384 /nfs/dbraw/zinc/52/93/84/209529384.db2.gz BZUJMHCJEWXJLM-UFFVCSGVSA-N -1 0 379.376 3.542 50 30 GHEARM O=c1c(N=Nc2cccc([N+](=O)[O-])c2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000004578368 209500067 /nfs/dbraw/zinc/50/00/67/209500067.db2.gz CSMQKLPCIGAZNG-ATJXCDBQSA-N -1 0 385.383 3.814 50 30 GHEARM O=C([N-]C1=NC(=O)[C@@](F)(C(F)(F)F)S1)Nc1cccc(C(F)(F)F)c1 ZINC000002872005 209393656 /nfs/dbraw/zinc/39/36/56/209393656.db2.gz ZJEUMCUVWHWNLF-JTQLQIEISA-N -1 0 389.252 3.684 50 30 GHEARM COc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c(OC)c1OC ZINC000001307853 209319895 /nfs/dbraw/zinc/31/98/95/209319895.db2.gz JUKOWADVHYLTFF-YBFXNURJSA-N -1 0 376.482 3.896 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/[C@H]4CC(C)=C(C)C[C@@H]4C)c3=O)c2c1 ZINC000009166240 525485892 /nfs/dbraw/zinc/48/58/92/525485892.db2.gz ZPDWUVYSLUJLPN-PLGYBIJDSA-N -1 0 380.448 3.808 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)s1 ZINC000102803738 526353897 /nfs/dbraw/zinc/35/38/97/526353897.db2.gz MPNFVUVLNTZNDT-IBOXJLQUSA-N -1 0 395.415 3.612 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(C3CC3)nc3ccccc32)n1 ZINC000006607505 526427003 /nfs/dbraw/zinc/42/70/03/526427003.db2.gz YWIITQMNLCGRTB-MRXNPFEDSA-N -1 0 391.452 3.910 50 30 GHEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC=C3CCCCC3=O)cc2)c1C ZINC000012372691 526640825 /nfs/dbraw/zinc/64/08/25/526640825.db2.gz XCTGZOWQJLUABL-KAMYIIQDSA-N -1 0 375.450 3.531 50 30 GHEARM O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccccc1 ZINC000102926752 526954950 /nfs/dbraw/zinc/95/49/50/526954950.db2.gz PNNLDRIIJCCLAT-YDJIHCHBSA-N -1 0 388.398 3.843 50 30 GHEARM C#CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000100260810 527092067 /nfs/dbraw/zinc/09/20/67/527092067.db2.gz YBCCXPQBXBJZRZ-NOQVSKCTSA-N -1 0 392.436 3.631 50 30 GHEARM COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1C ZINC000004649273 570389394 /nfs/dbraw/zinc/38/93/94/570389394.db2.gz AYRYCVWTMFITSM-YBLIXAOFSA-N -1 0 382.441 3.936 50 30 GHEARM CCOC(=O)c1c(N=Cc2cc(OC)cc([N+](=O)[O-])c2[O-])sc2c1CCC2 ZINC000252627856 570479083 /nfs/dbraw/zinc/47/90/83/570479083.db2.gz SCXBKTDHMIXQGE-UHFFFAOYSA-N -1 0 390.417 3.787 50 30 GHEARM Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000005446321 570595105 /nfs/dbraw/zinc/59/51/05/570595105.db2.gz 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COc1cc(C=NN=Cc2c[n-]c(=O)c(C#N)c2Nc2ccccc2)ccc1O ZINC000253532061 855666070 /nfs/dbraw/zinc/66/60/70/855666070.db2.gz UZAHISZMSGJNPW-UHFFFAOYSA-N -1 0 387.399 3.570 50 30 GHEARM O=C([O-])COc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)cc1 ZINC000007909496 859967033 /nfs/dbraw/zinc/96/70/33/859967033.db2.gz CPGPMBAGULVSHM-FARCUNLSSA-N -1 0 388.803 3.861 50 30 GHEARM O=C([O-])COc1ccc(C(=O)/C=C\c2cc(Cl)c3c(c2)OCCCO3)cc1 ZINC000096809602 231001045 /nfs/dbraw/zinc/00/10/45/231001045.db2.gz CPGPMBAGULVSHM-UQCOIBPSSA-N -1 0 388.803 3.861 50 30 GHEARM CC(C)(C)c1csc(-n2cc(C(=O)c3cc(F)ccc3[O-])cc(C#N)c2=O)n1 ZINC000012971628 210036624 /nfs/dbraw/zinc/03/66/24/210036624.db2.gz XDNLEGDMKZMFQE-UHFFFAOYSA-N -1 0 397.431 3.539 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000005596042 209605274 /nfs/dbraw/zinc/60/52/74/209605274.db2.gz ZNAPYVNPKFEOAF-KRWDZBQOSA-N -1 0 393.349 3.538 50 30 GHEARM O=C1C(=O)N(c2cncnc2)[C@H](c2ccccc2Cl)C1=C([O-])c1ccccc1 ZINC000005887775 212066413 /nfs/dbraw/zinc/06/64/13/212066413.db2.gz QYPSNEVKMDANHR-GOSISDBHSA-N -1 0 391.814 3.913 50 30 GHEARM Cc1cccc(C)c1Oc1ncccc1CNC(=O)c1cc(C#N)c(=O)[n-]c1C ZINC000067759009 211021231 /nfs/dbraw/zinc/02/12/31/211021231.db2.gz HVURHEGIGCSUCR-UHFFFAOYSA-N -1 0 388.427 3.701 50 30 GHEARM CC(=O)c1cccc(O[C@@H](C)C(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)c1 ZINC000068900998 518455261 /nfs/dbraw/zinc/45/52/61/518455261.db2.gz XIXQIUYQUFHTRN-JTQLQIEISA-N -1 0 387.866 3.717 50 30 GHEARM C=CCc1c([O-])nc(SCC(=O)c2ccccc2)n(-c2ccccc2)c1=O ZINC000013957257 519122840 /nfs/dbraw/zinc/12/28/40/519122840.db2.gz KMUJCYQJTSQAQT-UHFFFAOYSA-N -1 0 378.453 3.642 50 30 GHEARM C=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2[C@@H](C)c2n[nH]c(=O)[n-]2)c1C ZINC000067820241 519289731 /nfs/dbraw/zinc/28/97/31/519289731.db2.gz UIJGXSDJUXYJEF-HNNXBMFYSA-N -1 0 389.463 3.649 50 30 GHEARM CC(=O)/C(=N\[N-]c1ccccc1[N+](=O)[O-])Oc1ccc(Br)cc1 ZINC000101080075 519353213 /nfs/dbraw/zinc/35/32/13/519353213.db2.gz REWWJOFPSRDAMT-OBGWFSINSA-N -1 0 378.182 3.751 50 30 GHEARM COc1cccc(OCC(=O)[N-]S(=O)(=O)c2cc(Cl)sc2Cl)c1 ZINC000095352926 526226527 /nfs/dbraw/zinc/22/65/27/526226527.db2.gz OZKFSLDAFJDUFJ-UHFFFAOYSA-N -1 0 396.273 3.788 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccncc2)no1 ZINC000006275833 570240040 /nfs/dbraw/zinc/24/00/40/570240040.db2.gz JIQGGOAZNKBSOP-QGZVFWFLSA-N -1 0 395.802 3.814 50 30 GHEARM CC1(C)CC(=O)C(I)=C(Nc2ccccc2C(=O)[O-])C1 ZINC000005190323 570430856 /nfs/dbraw/zinc/43/08/56/570430856.db2.gz HCQICGQNMLHVDR-UHFFFAOYSA-N -1 0 385.201 3.832 50 30 GHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)cc(OC)c1OC ZINC000006055660 570465501 /nfs/dbraw/zinc/46/55/01/570465501.db2.gz NWTIDBYWIDFOIV-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(C)cc2)cc1 ZINC000006813211 570616975 /nfs/dbraw/zinc/61/69/75/570616975.db2.gz HIUVTQPYGXESES-NHFXJNLRSA-N -1 0 393.439 3.590 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccnc2)no1 ZINC000005800485 570693423 /nfs/dbraw/zinc/69/34/23/570693423.db2.gz BDZMUOHYWLLJNC-QGZVFWFLSA-N -1 0 395.802 3.814 50 30 GHEARM CC[C@@H](C)c1ccc(N=Cc2c([O-])[nH]c(=O)n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000101579193 570827230 /nfs/dbraw/zinc/82/72/30/570827230.db2.gz VKVUWSGPILZGMY-JMKVTYIUSA-N -1 0 393.443 3.504 50 30 GHEARM CCOc1ccc(C=Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1 ZINC000252462464 570961123 /nfs/dbraw/zinc/96/11/23/570961123.db2.gz SMLACPIDZCZTCI-UHFFFAOYSA-N -1 0 385.445 3.933 50 30 GHEARM N#Cc1cc2c([n-]c1=O)CCN(C(=O)c1ccc(-c3cccc(Cl)c3)cc1)C2 ZINC000225681631 861248246 /nfs/dbraw/zinc/24/82/46/861248246.db2.gz FEDIFEOMUDBAHC-UHFFFAOYSA-N -1 0 389.842 3.765 50 30 GHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3cc(OC)ccc3OC)cc2[n-]c1=S ZINC000003631289 862532968 /nfs/dbraw/zinc/53/29/68/862532968.db2.gz UVLPBTPBQMYXNZ-UHFFFAOYSA-N -1 0 397.456 3.515 50 30 GHEARM Cc1ccc(-c2cc(-c3c(C)nn([C@H](C)CC(=O)[O-])c3C)nc(N)c2C#N)o1 ZINC000071416152 211049489 /nfs/dbraw/zinc/04/94/89/211049489.db2.gz FEYYENQJSCJRNZ-SNVBAGLBSA-N -1 0 379.420 3.620 50 30 GHEARM CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1O[C@@H](C)C(=O)[O-] ZINC000009260192 520644817 /nfs/dbraw/zinc/64/48/17/520644817.db2.gz WOKIMBQUJQYNMW-PFRBSUFTSA-N -1 0 398.459 3.524 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(F)c2)no1 ZINC000102804202 525046820 /nfs/dbraw/zinc/04/68/20/525046820.db2.gz DLRHZDXBEJWDBJ-GHNGSUTGSA-N -1 0 396.349 3.888 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)C=Cc2cccc(C(F)(F)F)c2)n1 ZINC000007985672 570349295 /nfs/dbraw/zinc/34/92/95/570349295.db2.gz QXJZREIKILGGBK-GJBLVYBDSA-N -1 0 394.374 3.903 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)s1 ZINC000006444696 570424126 /nfs/dbraw/zinc/42/41/26/570424126.db2.gz AKPYBJDIMPFPKG-INIZCTEOSA-N -1 0 395.415 3.769 50 30 GHEARM Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3C)[n-]c(=O)c2C#N)cc1 ZINC000005238301 570524299 /nfs/dbraw/zinc/52/42/99/570524299.db2.gz WCYIYNHIVOKNCL-UHFFFAOYSA-N -1 0 390.468 3.656 50 30 GHEARM Cc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000008996917 570546066 /nfs/dbraw/zinc/54/60/66/570546066.db2.gz JHWLZFCJKWRFNJ-AWEZNQCLSA-N -1 0 383.454 3.691 50 30 GHEARM N#Cc1cccc([N-]S(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)c1 ZINC000065009767 570645960 /nfs/dbraw/zinc/64/59/60/570645960.db2.gz AUMOWIRNTLSMSZ-UHFFFAOYSA-N -1 0 386.458 3.738 50 30 GHEARM N#Cc1cc(C(=O)c2cc(F)ccc2[O-])cn(-c2ccc(F)c(Cl)c2)c1=O ZINC000005861925 570798286 /nfs/dbraw/zinc/79/82/86/570798286.db2.gz NIXBKPFWBZDFBN-UHFFFAOYSA-N -1 0 386.741 3.577 50 30 GHEARM O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(F)cc1 ZINC000102577776 570852853 /nfs/dbraw/zinc/85/28/53/570852853.db2.gz SGKBXOFVJVRCPX-SFHVURJKSA-N -1 0 375.403 3.869 50 30 GHEARM Cc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2C#N)cc1 ZINC000012552688 570856354 /nfs/dbraw/zinc/85/63/54/570856354.db2.gz DEJUBKYUXMPLRI-UHFFFAOYSA-N -1 0 391.452 3.920 50 30 GHEARM COc1cccc(C=CC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1OC ZINC000046708895 570874449 /nfs/dbraw/zinc/87/44/49/570874449.db2.gz MFFGPXFNPCWPGE-IZZDOVSWSA-N -1 0 381.837 3.716 50 30 GHEARM CCC(C)N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OC)cc1 ZINC000254761792 844260677 /nfs/dbraw/zinc/26/06/77/844260677.db2.gz JGDOUQTXBPBNMW-UHFFFAOYSA-N -1 0 392.437 3.602 50 30 GHEARM C[C@@H]1CCc2sc(NC(=O)[C@@H]3CC(Cl)=CC[C@H]3C(=O)[O-])c(C#N)c2C1 ZINC000245231271 856749294 /nfs/dbraw/zinc/74/92/94/856749294.db2.gz ALGGPDBMSJBQIC-IRUJWGPZSA-N -1 0 378.881 3.917 50 30 GHEARM Cc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3ccccc3C(F)(F)F)c2)c1 ZINC000014160689 210105569 /nfs/dbraw/zinc/10/55/69/210105569.db2.gz BMTAJJMZQQYNBS-UHFFFAOYSA-N -1 0 398.340 3.973 50 30 GHEARM Cc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)[O-])cc3)S2)c1 ZINC000005127163 209573366 /nfs/dbraw/zinc/57/33/66/209573366.db2.gz ABAPENOOLUFBBJ-MFVBVHDHSA-N -1 0 382.441 3.739 50 30 GHEARM O=C(NC([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F)c1cccnc1 ZINC000002257321 209352703 /nfs/dbraw/zinc/35/27/03/209352703.db2.gz VVCUUGKVEKPLEY-UHFFFAOYSA-N -1 0 381.251 3.884 50 30 GHEARM N#CC1(C#N)C(=N)C(C(=O)[O-])=C2CCCC[C@@H]2[C@H]1c1cccc(C(F)(F)F)c1 ZINC000001055161 209294209 /nfs/dbraw/zinc/29/42/09/209294209.db2.gz MEZXQYPDQNNHAC-GOEBONIOSA-N -1 0 387.361 3.860 50 30 GHEARM O=C1C(=O)N(c2cncnc2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccccc1 ZINC000005887567 212067455 /nfs/dbraw/zinc/06/74/55/212067455.db2.gz QYPSNEVKMDANHR-SFHVURJKSA-N -1 0 391.814 3.913 50 30 GHEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(F)cc2)cc(OC)c1OC ZINC000006004596 220912138 /nfs/dbraw/zinc/91/21/38/220912138.db2.gz YQRPCDUREXLOBD-KEBDBYFISA-N -1 0 388.424 3.655 50 30 GHEARM C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000004592876 519124605 /nfs/dbraw/zinc/12/46/05/519124605.db2.gz MRGDVYRKIZLNLX-LICLKQGHSA-N -1 0 398.846 3.836 50 30 GHEARM CCOc1cc(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc([N+](=O)[O-])c1[O-] ZINC000036005120 520642454 /nfs/dbraw/zinc/64/24/54/520642454.db2.gz NFPJPGWPXVFYGK-IGCPIRJNSA-N -1 0 391.252 3.841 50 30 GHEARM COC(=O)c1ccc(N=Nc2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000101435483 522075652 /nfs/dbraw/zinc/07/56/52/522075652.db2.gz CQZVSVNVYLFNFD-NJNXFGOHSA-N -1 0 398.422 3.692 50 30 GHEARM COc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102803771 524169000 /nfs/dbraw/zinc/16/90/00/524169000.db2.gz UCEAJSSFRGNJCV-GHNGSUTGSA-N -1 0 394.383 3.519 50 30 GHEARM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N\NC(=S)NCc2ccccc2)o1 ZINC000017145922 524190670 /nfs/dbraw/zinc/19/06/70/524190670.db2.gz UIJUUDMSMYTRLR-QRVIBDJDSA-N -1 0 393.468 3.951 50 30 GHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000017145529 527584435 /nfs/dbraw/zinc/58/44/35/527584435.db2.gz GXBYQDIATZSRJE-GOSISDBHSA-N -1 0 399.830 3.783 50 30 GHEARM CCOC(=O)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000005461470 570440887 /nfs/dbraw/zinc/44/08/87/570440887.db2.gz QJUFUNSSZBIHLE-GIJQJNRQSA-N -1 0 393.193 3.990 50 30 GHEARM Cc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3cccc(C(F)(F)F)c3)c2)c1 ZINC000005863615 570798499 /nfs/dbraw/zinc/79/84/99/570798499.db2.gz MXKAKSBDROQPMX-UHFFFAOYSA-N -1 0 398.340 3.973 50 30 GHEARM CCOc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)ccc1OC(C)=O ZINC000004700479 570853122 /nfs/dbraw/zinc/85/31/22/570853122.db2.gz TZXNEAMXVAMDPC-KEBDBYFISA-N -1 0 376.796 3.808 50 30 GHEARM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccccc3)C1=O)CCC2 ZINC000103072094 570875052 /nfs/dbraw/zinc/87/50/52/570875052.db2.gz AXXOTEAXQTVMSE-GXDHUFHOSA-N -1 0 378.413 3.528 50 30 GHEARM CN1CCc2c(C#N)c(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])sc2C1 ZINC000004739507 570953818 /nfs/dbraw/zinc/95/38/18/570953818.db2.gz SZNZXEAWXRSEJU-FBCYGCLPSA-N -1 0 376.825 3.625 50 30 GHEARM C[C@]12CC[C@@H]3[C@H](CC[C@@H]4Cc5[n-]c(=O)c(C#N)c(C#N)c5C[C@@]43C)[C@H]1CC[C@@H]2O ZINC000252441347 570956392 /nfs/dbraw/zinc/95/63/92/570956392.db2.gz RONRYQJFHZPPMI-WZIIGELDSA-N -1 0 391.515 3.849 50 30 biogenic GHEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(Br)c(C)c2)cc1 ZINC000003258655 862287041 /nfs/dbraw/zinc/28/70/41/862287041.db2.gz DKSJVIHNXQYZCH-UHFFFAOYSA-N -1 0 383.267 3.781 50 30 GHEARM C=CCNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccccc1Cl)c2=O ZINC000010274406 857428306 /nfs/dbraw/zinc/42/83/06/857428306.db2.gz XXMXHPIMOQEMKW-UHFFFAOYSA-N -1 0 385.876 3.677 50 30 GHEARM N#Cc1c(C(F)(F)F)cc(=O)[n-]c1SCc1nc(-c2ccc(F)cc2)no1 ZINC000007985197 862964705 /nfs/dbraw/zinc/96/47/05/862964705.db2.gz BINWJBUUDDCLPU-UHFFFAOYSA-N -1 0 396.325 3.747 50 30 GHEARM CSc1ccc2c(c1)CCN(C([O-])=[NH+]c1nnc(Cc3ccccc3)[n-]1)C2 ZINC000048135103 1031003928 /nfs/dbraw/zinc/00/39/28/1031003928.db2.gz VNWTZVLINBVSRQ-UHFFFAOYSA-N -1 0 379.489 3.721 50 30 GHEARM COc1cc2c(c(OC)c1)[C@H](c1ccc(C(=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000018198367 210216218 /nfs/dbraw/zinc/21/62/18/210216218.db2.gz GJWRLPLRSDAMCB-LJQANCHMSA-N -1 0 379.412 3.967 50 30 GHEARM N#Cc1ccc2ncc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c([O-])c2c1 ZINC000015829354 210173482 /nfs/dbraw/zinc/17/34/82/210173482.db2.gz IXEQXQYNYFKQFR-UHFFFAOYSA-N -1 0 379.224 3.952 50 30 GHEARM C=CCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c([O-])c2ccccc21 ZINC000001295665 209168563 /nfs/dbraw/zinc/16/85/63/209168563.db2.gz XLYPAZZEOGQUFX-UHFFFAOYSA-N -1 0 399.244 3.908 50 30 GHEARM C=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2[C@H](C)c2n[nH]c(=O)[n-]2)c1C ZINC000067820242 519289047 /nfs/dbraw/zinc/28/90/47/519289047.db2.gz UIJGXSDJUXYJEF-OAHLLOKOSA-N -1 0 389.463 3.649 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)no1 ZINC000102733393 525047883 /nfs/dbraw/zinc/04/78/83/525047883.db2.gz UVINXAOLCKKYDN-UYTDBDHRSA-N -1 0 384.388 3.810 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccccc1 ZINC000017180727 526270344 /nfs/dbraw/zinc/27/03/44/526270344.db2.gz ANGTVFFXXRMBBR-KRWDZBQOSA-N -1 0 391.814 3.913 50 30 GHEARM O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc(O)c2)C1=C([O-])c1ccccc1 ZINC000102533708 526955069 /nfs/dbraw/zinc/95/50/69/526955069.db2.gz ZFPJXLLEDDWICV-WOOAAIBNSA-N -1 0 375.380 3.607 50 30 GHEARM O=C1c2ccccc2C2=NC3=C(C(=O)CCC3)[C@@H](c3cc([N+](=O)[O-])ccc3[O-])[C@@H]12 ZINC000096307126 527133273 /nfs/dbraw/zinc/13/32/73/527133273.db2.gz QRCWIPYHIWGVDI-UYAOXDASSA-N -1 0 388.379 3.707 50 30 GHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl ZINC000019880367 527585516 /nfs/dbraw/zinc/58/55/16/527585516.db2.gz HOSGALFIMZIJHO-GOSISDBHSA-N -1 0 399.830 3.783 50 30 GHEARM CCc1ccc(N2C(=O)C(=CNc3ccccc3SC)C(=O)[N-]C2=S)cc1 ZINC000004738580 570399902 /nfs/dbraw/zinc/39/99/02/570399902.db2.gz WEEKQWLXPYORSY-NGZBARDMSA-N -1 0 397.525 3.737 50 30 GHEARM O=c1c(N=Nc2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000252630256 570479942 /nfs/dbraw/zinc/47/99/42/570479942.db2.gz UXZRKDTZBCSXLI-UHFFFAOYSA-N -1 0 385.383 3.814 50 30 GHEARM N#CC(c1nc2c(s1)CCc1ccccc1-2)=C1[N-]S(=O)(=O)c2ccccc21 ZINC000005577532 570659972 /nfs/dbraw/zinc/65/99/72/570659972.db2.gz LUMQNDCVHLSRKD-HNNXBMFYSA-N -1 0 391.477 3.707 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccccc2Cl)C1=C([O-])c1ccccc1 ZINC000018210321 570810361 /nfs/dbraw/zinc/81/03/61/570810361.db2.gz VOMMFMLTQUMMTK-QGZVFWFLSA-N -1 0 391.814 3.913 50 30 GHEARM C=CCn1c2ccccc2c([O-])c(-c2nc(-c3ccc(OC)cc3)no2)c1=O ZINC000101725267 570831222 /nfs/dbraw/zinc/83/12/22/570831222.db2.gz QZZCNUFNMHSUAN-UHFFFAOYSA-N -1 0 375.384 3.619 50 30 GHEARM Cc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000104185343 570897015 /nfs/dbraw/zinc/89/70/15/570897015.db2.gz IJKUSTKOEXVHOS-IBOXJLQUSA-N -1 0 395.415 3.612 50 30 GHEARM O=[N+]([O-])c1ccc([O-])c(C=Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 ZINC000252620521 571026654 /nfs/dbraw/zinc/02/66/54/571026654.db2.gz MFRYMJJQBFMPGP-UHFFFAOYSA-N -1 0 395.337 3.906 50 30 GHEARM Cc1cccc(C)c1-n1cc(C(=O)c2cc(Cl)ccc2[O-])cc(C#N)c1=O ZINC000003250970 862282859 /nfs/dbraw/zinc/28/28/59/862282859.db2.gz KGZXZGJXMVOAQB-UHFFFAOYSA-N -1 0 378.815 3.916 50 30 GHEARM Cc1cc(C(=O)CSc2[n-]c(=O)cc(C)c2C#N)c(C)n1-c1ccccc1 ZINC000009377214 857171134 /nfs/dbraw/zinc/17/11/34/857171134.db2.gz LTLNCJCBOLRFFH-UHFFFAOYSA-N -1 0 377.469 3.938 50 30 GHEARM COc1ccc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)c1 ZINC000252628108 882446096 /nfs/dbraw/zinc/44/60/96/882446096.db2.gz SIFLBFVAVYEOBY-GIKHVEQZSA-N -1 0 382.441 3.936 50 30 GHEARM C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)NC1CCCCC1 ZINC000002746368 209381438 /nfs/dbraw/zinc/38/14/38/209381438.db2.gz YLZQBVYIYUKLCE-ZDUSSCGKSA-N -1 0 382.489 3.650 50 30 GHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000019808878 210297534 /nfs/dbraw/zinc/29/75/34/210297534.db2.gz IYINTHRHBPKBFF-SFHVURJKSA-N -1 0 399.830 3.783 50 30 GHEARM Cc1cccc2c3nnc(N=NCc4cc(Cl)cc([N+](=O)[O-])c4[O-])nc3[nH]c21 ZINC000019827275 524969728 /nfs/dbraw/zinc/96/97/28/524969728.db2.gz FUVHLWFYTNIRPI-FBCYGCLPSA-N -1 0 397.782 3.528 50 30 GHEARM Cc1ccccc1[C@@H]1C(=C(O)C2CC2)C(=O)C(=O)N1c1cccc(C(=O)[O-])c1 ZINC000013275933 525378340 /nfs/dbraw/zinc/37/83/40/525378340.db2.gz KVWBFIXMKVKEMR-GOSISDBHSA-N -1 0 377.396 3.572 50 30 GHEARM C[C@@H](NC(=S)N[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 ZINC000013545173 526235288 /nfs/dbraw/zinc/23/52/88/526235288.db2.gz NJKJUYGXSLUQBD-CQSZACIVSA-N -1 0 391.562 3.814 50 30 GHEARM O=C([O-])[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000085385534 526317215 /nfs/dbraw/zinc/31/72/15/526317215.db2.gz PCYMBWIMOZWEHC-BSBNDGSWSA-N -1 0 388.876 3.989 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)COc2ccc(C(C)C)c(C)c2)n1 ZINC000006607516 526426964 /nfs/dbraw/zinc/42/69/64/526426964.db2.gz SQVHRNWEDXFNTN-QGZVFWFLSA-N -1 0 386.473 3.682 50 30 GHEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000101446378 526948030 /nfs/dbraw/zinc/94/80/30/526948030.db2.gz ILSGMDAKIPBSQA-BSYVCWPDSA-N -1 0 385.383 3.814 50 30 GHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000017145528 527584938 /nfs/dbraw/zinc/58/49/38/527584938.db2.gz GXBYQDIATZSRJE-SFHVURJKSA-N -1 0 399.830 3.783 50 30 GHEARM CCOc1ccc(S(=O)(=O)[N-]C(=O)C2(c3ccc(F)cc3)CCC2)cc1 ZINC000048452372 570251376 /nfs/dbraw/zinc/25/13/76/570251376.db2.gz QBGZYWNSWHNQNJ-UHFFFAOYSA-N -1 0 377.437 3.992 50 30 GHEARM C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)CC1 ZINC000033115479 570312494 /nfs/dbraw/zinc/31/24/94/570312494.db2.gz WCUFIXPDDMISEA-UHFFFAOYSA-N -1 0 398.528 3.945 50 30 GHEARM Cc1cccc(C)c1NC(=O)CSc1sc2c([nH]c(=O)cc2[O-])c1C#N ZINC000004945449 570376986 /nfs/dbraw/zinc/37/69/86/570376986.db2.gz OKTNRFOJCGAFCP-UHFFFAOYSA-N -1 0 385.470 3.515 50 30 GHEARM COc1ccc(C=NNc2nnc3c4cc(Br)ccc4nc-3[n-]2)cc1 ZINC000006411079 570405541 /nfs/dbraw/zinc/40/55/41/570405541.db2.gz AMGMRHPKALDYAV-DJKKODMXSA-N -1 0 397.236 3.723 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/[C@H]4[C@H](C)C=C(C)C[C@H]4C)c3=O)c2c1 ZINC000008743468 570539345 /nfs/dbraw/zinc/53/93/45/570539345.db2.gz VJKINILCVSZAGY-PIJNHVNMSA-N -1 0 380.448 3.664 50 30 GHEARM Cc1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2cccc(C#N)c2)c1 ZINC000007051252 570770657 /nfs/dbraw/zinc/77/06/57/570770657.db2.gz PWEWNADEAPTYLR-UHFFFAOYSA-N -1 0 391.452 3.920 50 30 GHEARM C=C(C)CN(CC)C(=O)Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000012536181 570836269 /nfs/dbraw/zinc/83/62/69/570836269.db2.gz XLZMRCBLOCWMHU-UHFFFAOYSA-N -1 0 378.519 3.516 50 30 GHEARM Cc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000104180537 570896856 /nfs/dbraw/zinc/89/68/56/570896856.db2.gz HWNHHEUORQSWDR-MRPLLJTBSA-N -1 0 383.454 3.534 50 30 GHEARM O=C([O-])C(=CC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(C(F)(F)F)c1 ZINC000004812759 570999005 /nfs/dbraw/zinc/99/90/05/570999005.db2.gz PCKDJGLKHVBJTN-ZROIWOOFSA-N -1 0 380.278 3.877 50 30 GHEARM CCc1nc2ccccc2c(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)c1C ZINC000007737254 571027673 /nfs/dbraw/zinc/02/76/73/571027673.db2.gz DDBOSWZIGOTVDI-HNNXBMFYSA-N -1 0 393.468 3.904 50 30 GHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NNC(=Nc1ccccn1)c1ccccn1 ZINC000252625090 571038587 /nfs/dbraw/zinc/03/85/87/571038587.db2.gz QCYZVDIAKOQKCE-UHFFFAOYSA-N -1 0 397.442 3.569 50 30 GHEARM CCOC(=O)c1sc(=NNC(C)=CC(=O)C(F)(F)F)[n-]c1C(F)(F)F ZINC000004092869 862780693 /nfs/dbraw/zinc/78/06/93/862780693.db2.gz YKSBNIYXMFSFCH-SDPNRITHSA-N -1 0 391.293 3.648 50 30 GHEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc2[nH]c([C@H]3CCCO3)nc2c1 ZINC000828327428 907700516 /nfs/dbraw/zinc/70/05/16/907700516.db2.gz SICOHDVEBSUDAR-GPZRYRNASA-N -1 0 375.384 3.512 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(C)cc2)s1 ZINC000001103585 212216609 /nfs/dbraw/zinc/21/66/09/212216609.db2.gz BSNVQIHCAHPFQX-HNNXBMFYSA-N -1 0 397.481 3.999 50 30 GHEARM O=C([O-])C[C@@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)c1ccccc1 ZINC000004694019 212080220 /nfs/dbraw/zinc/08/02/20/212080220.db2.gz NJSHHPSZJHRPJH-OAQYLSRUSA-N -1 0 391.467 3.679 50 30 GHEARM COc1cc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc([N+](=O)[O-])c1[O-] ZINC000032831754 521937915 /nfs/dbraw/zinc/93/79/15/521937915.db2.gz CAJQMQCFSSSXKB-RUDMXATFSA-N -1 0 399.403 3.735 50 30 GHEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102803773 524104807 /nfs/dbraw/zinc/10/48/07/524104807.db2.gz UCEAJSSFRGNJCV-SELCWUDQSA-N -1 0 394.383 3.519 50 30 GHEARM Cc1ccc(N2C(=O)C(=CNc3ccccc3C(C)C)C(=O)[N-]C2=S)cc1 ZINC000100201943 524928036 /nfs/dbraw/zinc/92/80/36/524928036.db2.gz QHORFMDPEIHYQS-ORWNMUSCSA-N -1 0 379.485 3.885 50 30 GHEARM O=C1C(=O)N(c2ccccn2)[C@H](c2cccnc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000017920463 526270317 /nfs/dbraw/zinc/27/03/17/526270317.db2.gz GCEMHKKBNKSHAF-GOSISDBHSA-N -1 0 391.814 3.913 50 30 GHEARM Fc1ccc(OCc2ccc(C=Nn3c(=S)[n-]nc3C(F)F)o2)c(F)c1 ZINC000002789798 526358053 /nfs/dbraw/zinc/35/80/53/526358053.db2.gz MGSVYVHCJBDZHT-CGOBSMCZSA-N -1 0 386.330 3.837 50 30 GHEARM COc1ccc(O[C@@H](C)C(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000048461115 570251983 /nfs/dbraw/zinc/25/19/83/570251983.db2.gz KSLRACHHRLWQPA-VIFPVBQESA-N -1 0 375.855 3.523 50 30 GHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccccc2F)cc1 ZINC000004427216 570375045 /nfs/dbraw/zinc/37/50/45/570375045.db2.gz VZYDVEJHTJUOQC-LJQANCHMSA-N -1 0 397.402 3.577 50 30 GHEARM CCOC(=O)C=C([O-])c1sc(SCc2ccc(F)c(F)c2)c(C#N)c1N ZINC000036360126 570641670 /nfs/dbraw/zinc/64/16/70/570641670.db2.gz PUCXZVHZQVWBAK-UHFFFAOYSA-N -1 0 396.440 3.908 50 30 GHEARM Cc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000104180532 570896947 /nfs/dbraw/zinc/89/69/47/570896947.db2.gz HWNHHEUORQSWDR-SXWSKBOKSA-N -1 0 383.454 3.534 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)no1 ZINC000008556484 856260628 /nfs/dbraw/zinc/26/06/28/856260628.db2.gz KSMZXWXFGSKSHX-INIZCTEOSA-N -1 0 384.388 3.967 50 30 GHEARM COc1ccc(-c2nc(NCc3ccc(OC(F)F)cc3)[n-]c(=O)c2C#N)cc1 ZINC000040129995 856674694 /nfs/dbraw/zinc/67/46/94/856674694.db2.gz UMIBDWXMRULSEG-UHFFFAOYSA-N -1 0 398.369 3.943 50 30 GHEARM CC1=CC(=O)C(=C([O-])C=CC2=Cc3cc(Cl)cc(Cl)c3OC2)C(=O)O1 ZINC000102598451 895194417 /nfs/dbraw/zinc/19/44/17/895194417.db2.gz PPGYJHHYLHEGLT-KZSQQDEKSA-N -1 0 379.195 3.540 50 30 GHEARM N#Cc1cccc(S(=O)(=O)[N-]c2nc(-c3ccc4c(c3)CCCC4)cs2)c1 ZINC000028248608 900374750 /nfs/dbraw/zinc/37/47/50/900374750.db2.gz YTZVFERPIGOHRQ-UHFFFAOYSA-N -1 0 395.509 3.783 50 30 GHEARM [O-]C1=NC(C(F)(F)F)(C(F)(F)F)N=C2C(Cl)=CC(C(F)(F)F)=CN12 ZINC000098005279 231003789 /nfs/dbraw/zinc/00/37/89/231003789.db2.gz HWXZEWNSDGRDOD-UHFFFAOYSA-N -1 0 387.589 3.814 50 30 GHEARM N#Cc1c(SCC(=O)c2ccc(Cl)cc2)sc2c1[nH]c(=O)cc2[O-] ZINC000004945412 220798064 /nfs/dbraw/zinc/79/80/64/220798064.db2.gz NGOLSEDMVUTXDY-UHFFFAOYSA-N -1 0 376.846 3.795 50 30 GHEARM CCc1ccc(/N=C2\NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(OC)c3[O-])S2)cc1 ZINC000016161394 221358646 /nfs/dbraw/zinc/35/86/46/221358646.db2.gz PKYVKLCGDTUYNR-CXUHLZMHSA-N -1 0 399.428 3.763 50 30 GHEARM COc1cccc(-n2cc(C(=O)[O-])c3c2[C@H](c2ccc(C#N)cc2)CC(=O)N3)c1 ZINC000049545082 222000411 /nfs/dbraw/zinc/00/04/11/222000411.db2.gz KVAUELZZRUGRFN-KRWDZBQOSA-N -1 0 387.395 3.530 50 30 GHEARM CCOC(=O)COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc1 ZINC000005510201 520801006 /nfs/dbraw/zinc/80/10/06/520801006.db2.gz KRONRGMGSYEKPC-CIAFOILYSA-N -1 0 396.472 3.740 50 30 GHEARM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102716362 524109921 /nfs/dbraw/zinc/10/99/21/524109921.db2.gz YKVXVLOGAGTHOD-GROYHEBESA-N -1 0 396.424 3.679 50 30 GHEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000096336513 525224012 /nfs/dbraw/zinc/22/40/12/525224012.db2.gz WPCDTLPIZMKNBV-OAHLLOKOSA-N -1 0 382.397 3.528 50 30 GHEARM O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccccc2)C1=C([O-])c1ccc(F)cc1 ZINC000102929164 526954974 /nfs/dbraw/zinc/95/49/74/526954974.db2.gz LDBZFJATXOEONS-YDJIHCHBSA-N -1 0 388.398 3.843 50 30 GHEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccccc1 ZINC000102926751 526955773 /nfs/dbraw/zinc/95/57/73/526955773.db2.gz PNNLDRIIJCCLAT-NHFXJNLRSA-N -1 0 388.398 3.843 50 30 GHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000102643249 527584923 /nfs/dbraw/zinc/58/49/23/527584923.db2.gz AQFVKQYKABSMIX-SELCWUDQSA-N -1 0 399.830 3.627 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000004820026 570408561 /nfs/dbraw/zinc/40/85/61/570408561.db2.gz FAPLLIUMSCZXAJ-QGZVFWFLSA-N -1 0 391.814 3.913 50 30 GHEARM C[C@H](Oc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1)C(=O)[O-] ZINC000013078273 570437065 /nfs/dbraw/zinc/43/70/65/570437065.db2.gz NVNTYZUKQMMXBA-YGOPWGPOSA-N -1 0 388.803 3.859 50 30 GHEARM O=[N+]([O-])c1cccc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1 ZINC000006057164 570465267 /nfs/dbraw/zinc/46/52/67/570465267.db2.gz UAGJUILNOJVUKV-DEDYPNTBSA-N -1 0 382.401 3.541 50 30 GHEARM COc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c(OC)c1 ZINC000006181680 570471024 /nfs/dbraw/zinc/47/10/24/570471024.db2.gz CMEZLTPQLSDCFZ-CAOOACKPSA-N -1 0 381.182 3.831 50 30 GHEARM Cc1csc(=NN=Cc2cc(Br)cc(Br)c2[O-])[nH]1 ZINC000004042690 570924597 /nfs/dbraw/zinc/92/45/97/570924597.db2.gz FQHWOCATHJGPPA-LNKIKWGQSA-N -1 0 391.088 3.550 50 30 GHEARM COc1ccc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1C ZINC000252629392 882680801 /nfs/dbraw/zinc/68/08/01/882680801.db2.gz UEXVXMUUOLKULW-PMCKANNTSA-N -1 0 382.441 3.936 50 30 GHEARM N#Cc1cc2c(cc1[N-]S(=O)(=O)c1ccc(-c3ccccc3)cc1)OCO2 ZINC000001080928 212215155 /nfs/dbraw/zinc/21/51/55/212215155.db2.gz ZYFVVRDSDBVJPK-UHFFFAOYSA-N -1 0 378.409 3.755 50 30 GHEARM C=C(C)COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)[O-])cc1OCC ZINC000004602823 212079511 /nfs/dbraw/zinc/07/95/11/212079511.db2.gz XQFFZOKMMKHVKY-LDADJPATSA-N -1 0 381.428 3.896 50 30 GHEARM CC[C@@H](C)[N-]C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576287 522201495 /nfs/dbraw/zinc/20/14/95/522201495.db2.gz YGEHORBAJATJMA-INEUFUBQSA-N -1 0 385.173 3.936 50 30 GHEARM COc1ccc(C(=O)/C=C\c2cn(CCC(=O)[O-])nc2-c2ccccc2)cc1 ZINC000033516095 523547845 /nfs/dbraw/zinc/54/78/45/523547845.db2.gz VVURDQUJVPIEQV-XFXZXTDPSA-N -1 0 376.412 3.930 50 30 GHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1 ZINC000102886724 523789208 /nfs/dbraw/zinc/78/92/08/523789208.db2.gz OVZKBEBEFSPUNV-NHFXJNLRSA-N -1 0 395.455 3.542 50 30 GHEARM COc1ccc2c(c1)[nH]c1c2nc([O-])n(/N=C/[C@H]2[C@H](C)CC(C)=C[C@@H]2C)c1=O ZINC000016977304 525598376 /nfs/dbraw/zinc/59/83/76/525598376.db2.gz HSDNTQVKHHCNKZ-WVBZVYPGSA-N -1 0 380.448 3.664 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)C=Cc2c(F)cccc2Cl)n1 ZINC000006607475 526400799 /nfs/dbraw/zinc/40/07/99/526400799.db2.gz UVWKLRJHWHGIPB-FYJFLYSWSA-N -1 0 378.812 3.677 50 30 GHEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccccc3)cc2)c1C ZINC000005583338 526641706 /nfs/dbraw/zinc/64/17/06/526641706.db2.gz QXWOAAQNVAYERE-OUKQBFOZSA-N -1 0 397.456 3.901 50 30 GHEARM O=c1c(N=Nc2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000013404316 526949722 /nfs/dbraw/zinc/94/97/22/526949722.db2.gz UXZRKDTZBCSXLI-ATJXCDBQSA-N -1 0 385.383 3.814 50 30 GHEARM Cc1ccc(-c2nc(CC(=O)[N-]S(=O)(=O)c3ccc(C)cc3)cs2)o1 ZINC000048422880 570250826 /nfs/dbraw/zinc/25/08/26/570250826.db2.gz KGPHXOAVEKMYGZ-UHFFFAOYSA-N -1 0 376.459 3.908 50 30 GHEARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)C2(c3ccc(F)cc3)CCC2)cc1 ZINC000048472873 570252244 /nfs/dbraw/zinc/25/22/44/570252244.db2.gz YTOCNGRXXRUZBU-UHFFFAOYSA-N -1 0 375.421 3.795 50 30 GHEARM O=C([O-])c1ccc(COc2ccccc2CN=Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000004106829 570357348 /nfs/dbraw/zinc/35/73/48/570357348.db2.gz ZFFMOHQJKCVITM-SSDVNMTOSA-N -1 0 392.371 3.713 50 30 GHEARM CC[C@H](C)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000004738594 570399795 /nfs/dbraw/zinc/39/97/95/570399795.db2.gz DBOKWBDQKRVFRX-KOOMBQASSA-N -1 0 393.443 3.810 50 30 GHEARM C=CCc1cc(/C=C2\NC(=O)[N-]C2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000013942627 212098707 /nfs/dbraw/zinc/09/87/07/212098707.db2.gz BLEGTGFAONHSKR-WQRHYEAKSA-N -1 0 396.418 3.712 50 30 GHEARM CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2cc(C#N)n(C)c2C)C1 ZINC000008476148 221042500 /nfs/dbraw/zinc/04/25/00/221042500.db2.gz XUUFBMNRSAPPJX-CXUHLZMHSA-N -1 0 386.455 3.828 50 30 GHEARM C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(F)cc1 ZINC000008654654 221048363 /nfs/dbraw/zinc/04/83/63/221048363.db2.gz AAZMTRDZSYCAIM-LBPRGKRZSA-N -1 0 394.431 3.567 50 30 GHEARM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3cc(Cl)ccc3C)c2)c1 ZINC000014168910 221301339 /nfs/dbraw/zinc/30/13/39/221301339.db2.gz ZQFVLKKIAXQHPO-UHFFFAOYSA-N -1 0 394.814 3.616 50 30 GHEARM COc1cc(C(=O)/C=C/c2ccccc2Br)ccc1OCC(=O)[O-] ZINC000006433318 533506070 /nfs/dbraw/zinc/50/60/70/533506070.db2.gz GKQVROBZISOQGR-SOFGYWHQSA-N -1 0 391.217 3.817 50 30 GHEARM N#Cc1ccc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cccc(F)c4)c32)cc1 ZINC000049544784 222000770 /nfs/dbraw/zinc/00/07/70/222000770.db2.gz GWWBKHSCGCQTAK-MRXNPFEDSA-N -1 0 375.359 3.660 50 30 GHEARM CSc1[n-]c(=O)c(C(=O)N(C)C2CCC(c3ccccc3)CC2)cc1C#N ZINC000065105011 222100379 /nfs/dbraw/zinc/10/03/79/222100379.db2.gz SVLNMLNRTIJONJ-UHFFFAOYSA-N -1 0 381.501 3.767 50 30 GHEARM COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000064837407 222083403 /nfs/dbraw/zinc/08/34/03/222083403.db2.gz AGYZMKRJATVCNU-UHFFFAOYSA-N -1 0 383.429 3.640 50 30 GHEARM C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000013154894 518848058 /nfs/dbraw/zinc/84/80/58/518848058.db2.gz IVHPZYYOEFYKPQ-VEGAHXMMSA-N -1 0 396.468 3.754 50 30 GHEARM C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000007787352 518935554 /nfs/dbraw/zinc/93/55/54/518935554.db2.gz NJAJYCSLIGQIKG-UHFFFAOYSA-N -1 0 391.301 3.772 50 30 GHEARM CC1(C)Oc2ccc3ccc(=O)oc3c2C(=CNc2ccc(C(=O)[O-])cc2)C1=O ZINC000012384063 520616088 /nfs/dbraw/zinc/61/60/88/520616088.db2.gz KEVZSCAFUIXKAF-PTNGSMBKSA-N -1 0 391.379 3.684 50 30 GHEARM CCOc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c1[O-] ZINC000033930600 520786778 /nfs/dbraw/zinc/78/67/78/520786778.db2.gz NHMNOADPYIWEDG-DHDCSXOGSA-N -1 0 385.401 3.591 50 30 GHEARM CCOc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1 ZINC000100004618 520854491 /nfs/dbraw/zinc/85/44/91/520854491.db2.gz SMLACPIDZCZTCI-DEDYPNTBSA-N -1 0 385.445 3.933 50 30 GHEARM CCOc1cccc2c1OCC(C(=O)[N-]S(=O)(=O)c1ccc(Cl)s1)=C2 ZINC000095352915 521429500 /nfs/dbraw/zinc/42/95/00/521429500.db2.gz XGBDLFFUMZQMEC-UHFFFAOYSA-N -1 0 399.877 3.921 50 30 GHEARM COc1ccc(C(=O)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c(OC)c1 ZINC000095352913 523378798 /nfs/dbraw/zinc/37/87/98/523378798.db2.gz ZQLKMIYGPUXCBK-UHFFFAOYSA-N -1 0 390.244 3.704 50 30 GHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1 ZINC000102886727 523789290 /nfs/dbraw/zinc/78/92/90/523789290.db2.gz OVZKBEBEFSPUNV-YDJIHCHBSA-N -1 0 395.455 3.542 50 30 GHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803414 525214531 /nfs/dbraw/zinc/21/45/31/525214531.db2.gz GQRDYXVZAWFLSX-SELCWUDQSA-N -1 0 394.383 3.519 50 30 GHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013003380 525387238 /nfs/dbraw/zinc/38/72/38/525387238.db2.gz ZAZKSVPGZDKBSD-SFHVURJKSA-N -1 0 394.383 3.676 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102803740 526355263 /nfs/dbraw/zinc/35/52/63/526355263.db2.gz MPNFVUVLNTZNDT-UYTDBDHRSA-N -1 0 395.415 3.612 50 30 GHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000020064957 527579411 /nfs/dbraw/zinc/57/94/11/527579411.db2.gz QDBQPUAYWGLFIS-HXUWFJFHSA-N -1 0 393.439 3.910 50 30 GHEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2C(F)(F)F)cc1OC ZINC000048492620 570252593 /nfs/dbraw/zinc/25/25/93/570252593.db2.gz CNOTTWJDQLFNDX-NWDGAFQWSA-N -1 0 395.399 3.718 50 30 GHEARM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)C=CC1=Cc2cc(Cl)ccc2OC1 ZINC000048491053 570252625 /nfs/dbraw/zinc/25/26/25/570252625.db2.gz PSQQVPREGZBONN-UTCJRWHESA-N -1 0 394.836 3.622 50 30 GHEARM O=C([N-]C1=NC(=O)[C@](F)(C(F)(F)F)S1)Nc1cccc(C(F)(F)F)c1 ZINC000002872006 570313861 /nfs/dbraw/zinc/31/38/61/570313861.db2.gz ZJEUMCUVWHWNLF-SNVBAGLBSA-N -1 0 389.252 3.684 50 30 GHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCO2)[C@H]1C[C@@H]1c1cccc(Cl)c1 ZINC000050204650 570330556 /nfs/dbraw/zinc/33/05/56/570330556.db2.gz SUQUXFYWSWSJRO-CABCVRRESA-N -1 0 393.848 3.560 50 30 GHEARM Clc1ccc(Cn2cc(CN=Nc3nnn[n-]3)c3ccccc32)cc1Cl ZINC000022078994 570537759 /nfs/dbraw/zinc/53/77/59/570537759.db2.gz JHDMLOQTNRKCFR-DNTJNYDQSA-N -1 0 386.246 3.956 50 30 GHEARM C=CCn1c2ccccc2c([O-])c(-c2nc(-c3ccc(OC)c(F)c3)no2)c1=O ZINC000101725236 570831217 /nfs/dbraw/zinc/83/12/17/570831217.db2.gz GFAAWTBAQSJCLH-UHFFFAOYSA-N -1 0 393.374 3.758 50 30 GHEARM CC1CCC(N2C(=O)C(O)=C(C(=O)C3CC3)[C@@H]2c2ccc(C(=O)[O-])cc2)CC1 ZINC000012539434 570838600 /nfs/dbraw/zinc/83/86/00/570838600.db2.gz VZQHTJYCCUWTFG-JIJFEZTESA-N -1 0 383.444 3.638 50 30 GHEARM CC(C)=C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)C1(C)C ZINC000042338770 570890276 /nfs/dbraw/zinc/89/02/76/570890276.db2.gz ITSZTNKNPIXLEP-RHSMWYFYSA-N -1 0 379.478 3.732 50 30 GHEARM C=C(C)C[C@@H]1N(c2cccc3ccccc32)C(=O)[C@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@]12O3 ZINC000043727046 570927141 /nfs/dbraw/zinc/92/71/41/570927141.db2.gz UNQJGGLNVXXYSR-DTULOEDASA-N -1 0 375.424 3.546 50 30 GHEARM C[C@]12CC[C@@H]3[C@H](CC[C@@H]4Cc5[n-]c(=O)c(C#N)c(C#N)c5C[C@@]43C)[C@H]1CC[C@H]2O ZINC000252441346 570956381 /nfs/dbraw/zinc/95/63/81/570956381.db2.gz RONRYQJFHZPPMI-DBGQIRIUSA-N -1 0 391.515 3.849 50 30 biogenic GHEARM C#CCOc1ccc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000252595869 571003760 /nfs/dbraw/zinc/00/37/60/571003760.db2.gz CEQQVZJXGKWXDV-CTNAHEIOSA-N -1 0 392.436 3.631 50 30 GHEARM COc1cc(C=NNc2nnc(C)c(=O)[n-]2)ccc1OCc1ccccc1Cl ZINC000253534234 855675795 /nfs/dbraw/zinc/67/57/95/855675795.db2.gz BNARTZZHSXNJET-UHFFFAOYSA-N -1 0 399.838 3.573 50 30 GHEARM C[C@H](Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O)C(=O)[O-] ZINC000009419681 857192216 /nfs/dbraw/zinc/19/22/16/857192216.db2.gz NPVAOXSGEDEGJQ-SYEOYNTFSA-N -1 0 389.201 3.917 50 30 GHEARM C[C@H](Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O)C(=O)[O-] ZINC000009419915 857192343 /nfs/dbraw/zinc/19/23/43/857192343.db2.gz SDDQGOVAIPDBAV-SYEOYNTFSA-N -1 0 389.201 3.917 50 30 GHEARM O=[N+]([O-])c1ccc([O-])c(C=NNC(=S)Nc2cccc(C(F)(F)F)c2)c1 ZINC000254304824 916496895 /nfs/dbraw/zinc/49/68/95/916496895.db2.gz SVMQBTZWNMVEQM-UHFFFAOYSA-N -1 0 384.339 3.640 50 30 GHEARM O=[N+]([O-])c1ccc([O-])c(C=NNC(=S)Nc2ccccc2C(F)(F)F)c1 ZINC000254351769 916554566 /nfs/dbraw/zinc/55/45/66/916554566.db2.gz PBKASPZRBGZBPY-UHFFFAOYSA-N -1 0 384.339 3.640 50 30 GHEARM C=CCn1c(CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)n[nH]c1=S ZINC000006262120 212081433 /nfs/dbraw/zinc/08/14/33/212081433.db2.gz YMXMUDUAFNUULI-UHFFFAOYSA-N -1 0 391.547 3.596 50 30 GHEARM Cn1c2ncc(C(=O)c3ccccc3[O-])cc2c(-c2ccc(F)cc2)c(C#N)c1=O ZINC000014138752 221301696 /nfs/dbraw/zinc/30/16/96/221301696.db2.gz CVISKUYVPHNHFH-UHFFFAOYSA-N -1 0 399.381 3.548 50 30 GHEARM C[C@@H]1CCc2c(sc3[nH]c(=O)c(C(=O)Nc4ccc(F)c(C#N)c4)c([O-])c23)C1 ZINC000065150522 222103411 /nfs/dbraw/zinc/10/34/11/222103411.db2.gz ILLLZRXGUIDUAO-SECBINFHSA-N -1 0 397.431 3.683 50 30 GHEARM CC(C)(C#N)c1ccc(-c2cc(C(=O)[O-])cc(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000071763830 518507638 /nfs/dbraw/zinc/50/76/38/518507638.db2.gz CMYWXVGGILABTI-UHFFFAOYSA-N -1 0 398.484 3.637 50 30 GHEARM COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc([N+](=O)[O-])c1[O-] ZINC000034722479 521969437 /nfs/dbraw/zinc/96/94/37/521969437.db2.gz GYTOEGKCJOOXPB-SXGWCWSVSA-N -1 0 399.428 3.817 50 30 GHEARM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nccs2)c1 ZINC000096336507 524111158 /nfs/dbraw/zinc/11/11/58/524111158.db2.gz SBOPMOHOEBERNN-OAHLLOKOSA-N -1 0 398.465 3.996 50 30 GHEARM C[C@H](Oc1ccc2c(c1)O/C(=C/c1ccc(Br)cc1)C2=O)C(=O)[O-] ZINC000068736426 525939731 /nfs/dbraw/zinc/93/97/31/525939731.db2.gz NPVAOXSGEDEGJQ-MDKXCRPYSA-N -1 0 389.201 3.917 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)o1 ZINC000102535554 525946142 /nfs/dbraw/zinc/94/61/42/525946142.db2.gz LFURUGFXUXAXQS-HVESIFNPSA-N -1 0 382.347 3.650 50 30 GHEARM C[C@@H](C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCCC2)n1cnc2ccccc21 ZINC000095461493 526235444 /nfs/dbraw/zinc/23/54/44/526235444.db2.gz GITLRSRLCOBFSY-AWEZNQCLSA-N -1 0 383.473 3.822 50 30 GHEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O ZINC000012343697 570237152 /nfs/dbraw/zinc/23/71/52/570237152.db2.gz IQFQXGCGMTWADD-LCYFTJDESA-N -1 0 391.210 3.901 50 30 GHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccccc1O ZINC000012413064 570656331 /nfs/dbraw/zinc/65/63/31/570656331.db2.gz WFTUZILCIHSAJF-XLNRJJMWSA-N -1 0 377.429 3.706 50 30 GHEARM O=C([O-])/C=C1/S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O ZINC000101379851 570821379 /nfs/dbraw/zinc/82/13/79/570821379.db2.gz PXOHECPNEOGJHS-WNEPPRNQSA-N -1 0 391.452 3.942 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/[C@@H]4[C@H](C)C=C(C)C[C@@H]4C)c3=O)c2c1 ZINC000252347098 570954716 /nfs/dbraw/zinc/95/47/16/570954716.db2.gz VJKINILCVSZAGY-UIDDJSJXSA-N -1 0 380.448 3.664 50 30 GHEARM COc1cc(C(=O)[O-])ccc1NN=Cc1cn(C)nc1-c1cc2ccccc2o1 ZINC000606443410 859836308 /nfs/dbraw/zinc/83/63/08/859836308.db2.gz MXPZGBIETQLLLD-UHFFFAOYSA-N -1 0 390.399 3.986 50 30 GHEARM CCOC(=O)c1c(C)c(C)sc1N=Cc1cc(OC)cc([N+](=O)[O-])c1[O-] ZINC000254760102 916984678 /nfs/dbraw/zinc/98/46/78/916984678.db2.gz UXRPLEBPCKOVPS-UHFFFAOYSA-N -1 0 378.406 3.915 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/c4ccc(C(C)C)cc4)c3=O)c2c1 ZINC000002298716 220519370 /nfs/dbraw/zinc/51/93/70/220519370.db2.gz GEEJLJDIGITPEM-SSDVNMTOSA-N -1 0 376.416 3.598 50 30 GHEARM COc1ccccc1[C@@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1cc(C)on1 ZINC000008740963 221054243 /nfs/dbraw/zinc/05/42/43/221054243.db2.gz IEXPPDQZYJHXTM-QGZVFWFLSA-N -1 0 396.424 3.836 50 30 GHEARM N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(C2CCCC2)c1=O ZINC000014183093 221302326 /nfs/dbraw/zinc/30/23/26/221302326.db2.gz TVVRCHZIHUWPHX-UHFFFAOYSA-N -1 0 387.233 3.534 50 30 GHEARM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102727900 525216326 /nfs/dbraw/zinc/21/63/26/525216326.db2.gz XCSHFGATYGRNNT-GROYHEBESA-N -1 0 396.424 3.679 50 30 GHEARM COc1cccc(C=CC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1OC ZINC000096834750 525771384 /nfs/dbraw/zinc/77/13/84/525771384.db2.gz MFFGPXFNPCWPGE-WDZFZDKYSA-N -1 0 381.837 3.716 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccccc1 ZINC000102498151 526956400 /nfs/dbraw/zinc/95/64/00/526956400.db2.gz ZKNXCFAOEQFUFO-GROYHEBESA-N -1 0 391.814 3.756 50 30 GHEARM O=C([O-])/C=C1/S/C(=N/C2CCCCC2)N(CCc2c[nH]c3ccccc23)C1=O ZINC000101379737 527548659 /nfs/dbraw/zinc/54/86/59/527548659.db2.gz LAEGCOAMLKQDJK-WNEPPRNQSA-N -1 0 397.500 3.943 50 30 GHEARM O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000021722506 527571845 /nfs/dbraw/zinc/57/18/45/527571845.db2.gz JRHQAHSZVOLPLR-NRFANRHFSA-N -1 0 380.400 3.651 50 30 GHEARM O=C([O-])CN1C2=C(C(=O)CCC2)C(c2ccc(Cl)cc2)C2=C1CCCC2=O ZINC000019842845 527607324 /nfs/dbraw/zinc/60/73/24/527607324.db2.gz BJQDGWTWLWOFQW-UHFFFAOYSA-N -1 0 385.847 3.838 50 30 GHEARM Cc1ccc2nc3[n-]c(NN=Cc4cc(Br)ccc4O)nnc-3c2c1 ZINC000004737970 570399934 /nfs/dbraw/zinc/39/99/34/570399934.db2.gz GMRPILDJJQWZGO-UFWORHAWSA-N -1 0 397.236 3.729 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)s1 ZINC000006813468 570616954 /nfs/dbraw/zinc/61/69/54/570616954.db2.gz VMJGFBJGOVMCQS-CQSZACIVSA-N -1 0 383.454 3.691 50 30 GHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(O)cc1 ZINC000012413004 570656446 /nfs/dbraw/zinc/65/64/46/570656446.db2.gz XCQYFDUPFKOLRU-XLNRJJMWSA-N -1 0 377.429 3.706 50 30 GHEARM O=c1c(N=Nc2ccccc2[N+](=O)[O-])c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000004603427 570660521 /nfs/dbraw/zinc/66/05/21/570660521.db2.gz XLHFZESYKVQHLF-ATJXCDBQSA-N -1 0 385.383 3.814 50 30 GHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000004427267 570756535 /nfs/dbraw/zinc/75/65/35/570756535.db2.gz OFNGAAZNALFDGZ-SELCWUDQSA-N -1 0 399.830 3.627 50 30 GHEARM COc1cc(/C=N/O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000004689960 570835405 /nfs/dbraw/zinc/83/54/05/570835405.db2.gz IBDYWNVDUHBEBW-QGMBQPNBSA-N -1 0 380.194 3.543 50 30 GHEARM C=C(C)C[C@H]1N(c2cccc3ccccc32)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@]12O3 ZINC000043727043 570927092 /nfs/dbraw/zinc/92/70/92/570927092.db2.gz UNQJGGLNVXXYSR-UFWNDYSESA-N -1 0 375.424 3.546 50 30 GHEARM COc1cc(C(=O)/C=C/c2ccccc2OC(F)(F)F)ccc1OCC(=O)[O-] ZINC000022016336 837476991 /nfs/dbraw/zinc/47/69/91/837476991.db2.gz FPPCMNJDQUNEPZ-SOFGYWHQSA-N -1 0 396.317 3.953 50 30 GHEARM CC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000005092576 855963414 /nfs/dbraw/zinc/96/34/14/855963414.db2.gz GRPCQEGBJTVELB-UHFFFAOYSA-N -1 0 376.478 3.507 50 30 GHEARM COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)[O-])n2)cc1OC ZINC000004075023 862756524 /nfs/dbraw/zinc/75/65/24/862756524.db2.gz XIDGMHKEUAJYRQ-UHFFFAOYSA-N -1 0 398.362 3.833 50 30 GHEARM N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000226921595 898869882 /nfs/dbraw/zinc/86/98/82/898869882.db2.gz HJIGPBHCAOPVGF-BHDDXSALSA-N -1 0 395.418 3.609 50 30 GHEARM N#Cc1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)COCC(=O)[O-] ZINC000017078638 221377816 /nfs/dbraw/zinc/37/78/16/221377816.db2.gz KSCBUDYXHFVVAN-UHFFFAOYSA-N -1 0 385.228 3.633 50 30 GHEARM Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000085642468 222325320 /nfs/dbraw/zinc/32/53/20/222325320.db2.gz GCZIYAUTFJTDDJ-UHFFFAOYSA-N -1 0 386.864 3.815 50 30 GHEARM C=CCn1c(=O)c(C(=O)Nc2nc3ccccc3s2)c([O-])c2ccccc21 ZINC000100708023 519152903 /nfs/dbraw/zinc/15/29/03/519152903.db2.gz AUPVQGKWPJZXKW-UHFFFAOYSA-N -1 0 377.425 3.755 50 30 GHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2cc(Cl)ccc2OC)c1=O ZINC000100680459 519263219 /nfs/dbraw/zinc/26/32/19/519263219.db2.gz RHTAVLDBKOYVHM-UHFFFAOYSA-N -1 0 384.819 3.807 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2F)no1 ZINC000102798880 525047997 /nfs/dbraw/zinc/04/79/97/525047997.db2.gz CCGBKSFMENZCHR-IBOXJLQUSA-N -1 0 384.388 3.810 50 30 GHEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102929651 526953694 /nfs/dbraw/zinc/95/36/94/526953694.db2.gz LWNFGTIAIGRGKX-BCTIHFFESA-N -1 0 397.858 3.941 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102930414 526956785 /nfs/dbraw/zinc/95/67/85/526956785.db2.gz ZPHUDLBFHYEPSW-HVESIFNPSA-N -1 0 391.814 3.756 50 30 GHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102924811 526957305 /nfs/dbraw/zinc/95/73/05/526957305.db2.gz YZCGKNQJDQLDPI-IBOXJLQUSA-N -1 0 380.400 3.909 50 30 GHEARM COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000012347881 570370416 /nfs/dbraw/zinc/37/04/16/570370416.db2.gz JZLDBRJCZNXPDU-LJQANCHMSA-N -1 0 387.439 3.739 50 30 GHEARM CCOC(=O)c1ccccc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000005953279 570462900 /nfs/dbraw/zinc/46/29/00/570462900.db2.gz FGWTVHLQIYGOMU-GIJQJNRQSA-N -1 0 393.193 3.990 50 30 GHEARM Oc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2Br)cc1 ZINC000006059917 570465117 /nfs/dbraw/zinc/46/51/17/570465117.db2.gz GSGLJTWBTUFWTN-RQZCQDPDSA-N -1 0 375.251 3.958 50 30 GHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1 ZINC000002948175 570551785 /nfs/dbraw/zinc/55/17/85/570551785.db2.gz DIQFQVPUOVEQJT-CPNJWEJPSA-N -1 0 376.412 3.535 50 30 GHEARM Cc1n[nH]c(SC(=Cc2ccccc2OCc2ccccc2C#N)C(=O)[O-])n1 ZINC000005348232 570562355 /nfs/dbraw/zinc/56/23/55/570562355.db2.gz XMPFXOHXZFDPAT-ZDLGFXPLSA-N -1 0 392.440 3.782 50 30 GHEARM Cc1sc2nc(C)n(N=Cc3cc(Br)ccc3O)c(=O)c2c1C ZINC000252623414 571034867 /nfs/dbraw/zinc/03/48/67/571034867.db2.gz OQQCESQDLZRCMS-UHFFFAOYSA-N -1 0 392.278 3.734 50 30 GHEARM C[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O)C(=O)[O-] ZINC000009419682 857192188 /nfs/dbraw/zinc/19/21/88/857192188.db2.gz NPVAOXSGEDEGJQ-NUEDXCKTSA-N -1 0 389.201 3.917 50 30 GHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)c(OC)c1OC ZINC000001473691 212247472 /nfs/dbraw/zinc/24/74/72/212247472.db2.gz FRWRCTOPUYTXCB-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM COc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccco1 ZINC000001299255 212234064 /nfs/dbraw/zinc/23/40/64/212234064.db2.gz XAWYALGIVNBVKS-LZYBPNLTSA-N -1 0 379.239 3.854 50 30 GHEARM C=CCOc1ccc(/C=C2/SC(=S)N([C@@H](CCC)C(=O)[O-])C2=O)cc1 ZINC000005965598 212081951 /nfs/dbraw/zinc/08/19/51/212081951.db2.gz CPFLMPVQFKYZFT-AYYGCFCKSA-N -1 0 377.487 3.706 50 30 GHEARM CC(=O)C1C(=Nc2ccc(C)cc2)C(=O)N(CCCC(=O)[O-])[C@@H]1c1ccccc1 ZINC000004190321 220691553 /nfs/dbraw/zinc/69/15/53/220691553.db2.gz ZNWLLGJBWJPVMD-JOCHJYFZSA-N -1 0 392.455 3.698 50 30 GHEARM CC/C(C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\NC(N)=S ZINC000100299570 520184367 /nfs/dbraw/zinc/18/43/67/520184367.db2.gz FMJOCWUEOOUVPO-YQCVNYCESA-N -1 0 395.484 3.620 50 30 GHEARM COc1cc2ccccc2cc1C(=O)OCC([O-])=C(C#N)c1nc(C)cs1 ZINC000006606049 523062855 /nfs/dbraw/zinc/06/28/55/523062855.db2.gz ULECXRRESHXGFD-INIZCTEOSA-N -1 0 380.425 3.647 50 30 GHEARM COc1ccccc1-c1nc(C(=O)[N-]S(=O)(=O)C2CCCCC2)cs1 ZINC000057748651 524280181 /nfs/dbraw/zinc/28/01/81/524280181.db2.gz HTBAFJOYCXLLJH-UHFFFAOYSA-N -1 0 380.491 3.786 50 30 GHEARM COc1ccccc1C([O-])=CC(=O)C(=O)Nc1cccc(NC(=O)C(C)C)c1 ZINC000101355250 524329349 /nfs/dbraw/zinc/32/93/49/524329349.db2.gz NMMFTCCFFUDHHJ-PDGQHHTCSA-N -1 0 382.416 3.553 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)no1 ZINC000102726438 525047390 /nfs/dbraw/zinc/04/73/90/525047390.db2.gz PGJXERQWXDWQNP-GHNGSUTGSA-N -1 0 378.384 3.819 50 30 GHEARM CC(=O)Nc1ccc(N=Nc2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000006073745 570234563 /nfs/dbraw/zinc/23/45/63/570234563.db2.gz IVLMDZNBGHUWTD-ROMGYVFFSA-N -1 0 397.438 3.864 50 30 GHEARM COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)c1 ZINC000004649272 570389467 /nfs/dbraw/zinc/38/94/67/570389467.db2.gz SIFLBFVAVYEOBY-YBLIXAOFSA-N -1 0 382.441 3.936 50 30 GHEARM COc1ccc(/C=N/N(C)c2cc(C)nc(-c3ccccc3[O-])n2)c(OC)c1 ZINC000004697413 570394285 /nfs/dbraw/zinc/39/42/85/570394285.db2.gz ULQFVKHYYGMLEX-LPYMAVHISA-N -1 0 378.432 3.645 50 30 GHEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccnc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000005409317 570438478 /nfs/dbraw/zinc/43/84/78/570438478.db2.gz GCEMHKKBNKSHAF-SFHVURJKSA-N -1 0 391.814 3.913 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Cl)c2)o1 ZINC000006813274 570494989 /nfs/dbraw/zinc/49/49/89/570494989.db2.gz GUFLMJGEEYIRGP-INIZCTEOSA-N -1 0 395.802 3.814 50 30 GHEARM CCc1nc(SCC(=O)N(c2ccccc2)c2ccccc2)[n-]c(=O)c1C#N ZINC000005238921 570523358 /nfs/dbraw/zinc/52/33/58/570523358.db2.gz DUFGXSJEPXCMOQ-UHFFFAOYSA-N -1 0 390.468 3.661 50 30 GHEARM Cc1ccc(-c2nc(SCC(=O)Nc3cccc(C)c3)[n-]c(=O)c2C#N)cc1 ZINC000005238300 570524271 /nfs/dbraw/zinc/52/42/71/570524271.db2.gz LAOFHCIGCREPPH-UHFFFAOYSA-N -1 0 390.468 3.656 50 30 GHEARM N#Cc1ccccc1COc1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000005647373 570679254 /nfs/dbraw/zinc/67/92/54/570679254.db2.gz HNXPPNJLSVYCBU-HYARGMPZSA-N -1 0 395.418 3.599 50 30 GHEARM COCc1cc(C)nc(N=NCc2ccc(-c3ccc(C(=O)[O-])cc3)o2)c1C#N ZINC000253481332 570689416 /nfs/dbraw/zinc/68/94/16/570689416.db2.gz CXOLTILXKGIIKD-UHFFFAOYSA-N -1 0 390.399 3.812 50 30 GHEARM COCCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000004660377 570810203 /nfs/dbraw/zinc/81/02/03/570810203.db2.gz WMLOFKAZEWIKDX-GERRWAMXSA-N -1 0 382.441 3.635 50 30 GHEARM O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000004579638 570909034 /nfs/dbraw/zinc/90/90/34/570909034.db2.gz RLGMJXCKTAMTNH-RIYZIHGNSA-N -1 0 375.793 3.845 50 30 GHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)ccc1OC(C)=O ZINC000006055676 570926091 /nfs/dbraw/zinc/92/60/91/570926091.db2.gz GQLCNTHAWLCMQA-RGVLZGJSSA-N -1 0 382.445 3.732 50 30 GHEARM CCOc1ccc(C(=O)[O-])cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 ZINC000004746572 570958238 /nfs/dbraw/zinc/95/82/38/570958238.db2.gz JCIDBCJZIHUYNB-UHFFFAOYSA-N -1 0 382.412 3.912 50 30 GHEARM CN1C(=O)/C(=C\c2ccc(O)c(Cl)c2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000252617522 571019541 /nfs/dbraw/zinc/01/95/41/571019541.db2.gz KUUNKBNNOIIUOH-HAGUHXJUSA-N -1 0 388.832 3.978 50 30 GHEARM CC(=O)Nc1cccc(N=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])c1 ZINC000252630014 882736477 /nfs/dbraw/zinc/73/64/77/882736477.db2.gz USNGLCSHRGNZFT-UHFFFAOYSA-N -1 0 378.182 3.772 50 30 GHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(Oc3ccccc3F)c(F)c2)C(=O)O1 ZINC000103908773 904516299 /nfs/dbraw/zinc/51/62/99/904516299.db2.gz BGUZVLXDHJYGEL-CPSHHHPTSA-N -1 0 384.334 3.985 50 30 GHEARM CC1(C)Cc2c(C#N)c(NC(=O)[C@@H]3CC(Cl)=CC[C@@H]3C(=O)[O-])sc2CO1 ZINC000004181120 220689753 /nfs/dbraw/zinc/68/97/53/220689753.db2.gz RNRTXPUGQROPJP-WDEREUQCSA-N -1 0 394.880 3.643 50 30 GHEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC[C@@H](CCc2c(F)cccc2F)C1 ZINC000071753196 222191630 /nfs/dbraw/zinc/19/16/30/222191630.db2.gz OYHQMADIJDHFNU-AWEZNQCLSA-N -1 0 385.414 3.731 50 30 GHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102879701 523789010 /nfs/dbraw/zinc/78/90/10/523789010.db2.gz AAHPKSDZIKFQGX-HVESIFNPSA-N -1 0 389.810 3.547 50 30 GHEARM CCc1ccc2nc3[n-]c(NN=Cc4ccc(OC)c(OC)c4)nnc-3c2c1 ZINC000005031277 524058201 /nfs/dbraw/zinc/05/82/01/524058201.db2.gz JHBODJXRKYYOQW-SRZZPIQSSA-N -1 0 376.420 3.532 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2F)no1 ZINC000102798424 525046977 /nfs/dbraw/zinc/04/69/77/525046977.db2.gz MIIDUAIAIFTZKH-SELCWUDQSA-N -1 0 396.349 3.888 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)o1 ZINC000102535562 525944764 /nfs/dbraw/zinc/94/47/64/525944764.db2.gz LFURUGFXUXAXQS-GROYHEBESA-N -1 0 382.347 3.650 50 30 GHEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@H]2c2ccc(Cl)cc2)cc1 ZINC000019904223 526021145 /nfs/dbraw/zinc/02/11/45/526021145.db2.gz ULYIIOXDBHUBCX-SFHVURJKSA-N -1 0 399.830 3.701 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)s1 ZINC000102801330 526353556 /nfs/dbraw/zinc/35/35/56/526353556.db2.gz MVXREOWYHZVVPE-UYTDBDHRSA-N -1 0 395.415 3.612 50 30 GHEARM O=C(COc1ccc(/C(Cc2ccccc2)=N/[O-])c(O)c1)OCc1ccccc1 ZINC000032634060 526947062 /nfs/dbraw/zinc/94/70/62/526947062.db2.gz OBOIAYSULDBOKT-DARPEHSRSA-N -1 0 391.423 3.935 50 30 GHEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102929648 526954543 /nfs/dbraw/zinc/95/45/43/526954543.db2.gz LWNFGTIAIGRGKX-FPUHYBSFSA-N -1 0 397.858 3.941 50 30 GHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102924808 526957426 /nfs/dbraw/zinc/95/74/26/526957426.db2.gz YZCGKNQJDQLDPI-UYTDBDHRSA-N -1 0 380.400 3.909 50 30 GHEARM O=C1c2ccccc2C2=C1[C@@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(CCCC1=O)N2 ZINC000017966886 527131316 /nfs/dbraw/zinc/13/13/16/527131316.db2.gz CDUYZPLDZUEFFR-SFHVURJKSA-N -1 0 388.379 3.602 50 30 GHEARM COc1ccccc1C=CC(=O)NC1=NN2C(=NC(C)=C[C@H]2c2ccccc2)N1 ZINC000001763401 570268087 /nfs/dbraw/zinc/26/80/87/570268087.db2.gz MKDAZBHUQJFYEN-HHNLSAEISA-N -1 0 387.443 3.856 50 30 GHEARM O=C([O-])C(=CCc1ccc(Br)cc1)N=Nc1ncnc2ccccc21 ZINC000001797268 570268706 /nfs/dbraw/zinc/26/87/06/570268706.db2.gz UPBUXCIKIRRPJP-SJNNKZHMSA-N -1 0 397.232 3.958 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2)s1 ZINC000006161072 570279333 /nfs/dbraw/zinc/27/93/33/570279333.db2.gz FWOMNUDWVLYYOY-INIZCTEOSA-N -1 0 395.415 3.769 50 30 GHEARM CCOc1cccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1O ZINC000005032850 570401688 /nfs/dbraw/zinc/40/16/88/570401688.db2.gz YARAFSMSPWPXLW-FPIDQHAWSA-N -1 0 398.440 3.723 50 30 GHEARM O=C1C(=O)N(c2nncs2)[C@@H](c2cccs2)C1=C([O-])c1ccc(F)cc1 ZINC000006445953 570424169 /nfs/dbraw/zinc/42/41/69/570424169.db2.gz GABQEZRVLDYCJG-ZDUSSCGKSA-N -1 0 387.417 3.522 50 30 GHEARM CCc1ccc2nc3[n-]c(NN=Cc4cc(OC)ccc4OC)nnc-3c2c1 ZINC000005031165 570425246 /nfs/dbraw/zinc/42/52/46/570425246.db2.gz VKMGHUOPCFGYRR-SRZZPIQSSA-N -1 0 376.420 3.532 50 30 GHEARM CC1(C)CC(=O)C(I)=C(Nc2ccc(C(=O)[O-])cc2)C1 ZINC000005190295 570431014 /nfs/dbraw/zinc/43/10/14/570431014.db2.gz DHHQDMJYMOEOII-UHFFFAOYSA-N -1 0 385.201 3.832 50 30 GHEARM Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c1 ZINC000005238231 570524292 /nfs/dbraw/zinc/52/42/92/570524292.db2.gz WPDJBTJEURUWIN-UHFFFAOYSA-N -1 0 390.468 3.656 50 30 GHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccco2)s1 ZINC000013690578 570669205 /nfs/dbraw/zinc/66/92/05/570669205.db2.gz XKDFFXHUNXBKDA-CYBMUJFWSA-N -1 0 385.401 3.630 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccnc2)no1 ZINC000005800514 570693503 /nfs/dbraw/zinc/69/35/03/570693503.db2.gz BDZMUOHYWLLJNC-KRWDZBQOSA-N -1 0 395.802 3.814 50 30 GHEARM C=C(C)C[C@@H]1N(c2cccc3ccccc32)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000005216975 570731628 /nfs/dbraw/zinc/73/16/28/570731628.db2.gz UNQJGGLNVXXYSR-YCNIMBIBSA-N -1 0 375.424 3.546 50 30 GHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C#N)CCN(C)C2 ZINC000004739506 570953945 /nfs/dbraw/zinc/95/39/45/570953945.db2.gz WXQWOABHVUNZKM-SSDVNMTOSA-N -1 0 377.473 3.558 50 30 GHEARM Cc1n[n-]c(=S)n(N=Cc2ccc(-c3ccc(Br)cc3)o2)c1=O ZINC000008228545 856070892 /nfs/dbraw/zinc/07/08/92/856070892.db2.gz ZGVXOBNOEWZPPZ-CAOOACKPSA-N -1 0 391.250 3.514 50 30 GHEARM Cc1ccc(S(=O)(=O)[N-]C(=O)C=Cc2cc(Cl)c3c(c2)OCCO3)s1 ZINC000084205631 859702645 /nfs/dbraw/zinc/70/26/45/859702645.db2.gz DKTAMIRMPSHHPV-ONEGZZNKSA-N -1 0 399.877 3.840 50 30 GHEARM O=C(C=Cc1cc(Cl)c2c(c1)OCCO2)[N-]S(=O)(=O)c1ccccc1F ZINC000084505959 859936093 /nfs/dbraw/zinc/93/60/93/859936093.db2.gz XCLYOKUVDWSKGQ-AATRIKPKSA-N -1 0 397.811 3.609 50 30 GHEARM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000252628296 882476371 /nfs/dbraw/zinc/47/63/71/882476371.db2.gz SMYYOGPOSZLIIW-UHFFFAOYSA-N -1 0 393.403 3.850 50 30 GHEARM COc1ccc(C(C)=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)cc1OC ZINC000252630312 882763636 /nfs/dbraw/zinc/76/36/36/882763636.db2.gz UZDUSDSSBLTDRK-UHFFFAOYSA-N -1 0 376.420 3.668 50 30 GHEARM COc1ccc(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)cc1CSCC(=O)[O-] ZINC000097996753 1021160565 /nfs/dbraw/zinc/16/05/65/1021160565.db2.gz SMCDDIWVZQHQBE-YWEYNIOJSA-N -1 0 387.413 3.817 50 30 GHEARM C=CCN1C(=O)S/C(=C/c2cc(Br)c(O)c(OCC)c2)C1=O ZINC000005336037 212080649 /nfs/dbraw/zinc/08/06/49/212080649.db2.gz KRXLOXQDLPIXLO-XYOKQWHBSA-N -1 0 384.251 3.776 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(O)c2)no1 ZINC000009243791 221076171 /nfs/dbraw/zinc/07/61/71/221076171.db2.gz JBXUHOSIYZMGQC-MRXNPFEDSA-N -1 0 382.397 3.533 50 30 GHEARM Cc1ccccc1/C=C1\SC(=S)N(/N=C/c2cc([N+](=O)[O-])ccc2[O-])C1=O ZINC000013520859 221270397 /nfs/dbraw/zinc/27/03/97/221270397.db2.gz JIMUPMLIZHOIBL-KPUGQTCVSA-N -1 0 399.453 3.844 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)cc2)o1 ZINC000018203628 221390129 /nfs/dbraw/zinc/39/01/29/221390129.db2.gz LVBNLLFDZGVVEZ-INIZCTEOSA-N -1 0 395.802 3.814 50 30 GHEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 ZINC000001172913 136196143 /nfs/dbraw/zinc/19/61/43/136196143.db2.gz SXNGGBAZAORSDX-DEDYPNTBSA-N -1 0 397.434 3.558 50 30 GHEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC[C@H](CCc2ccc(F)cc2F)C1 ZINC000071663021 222185019 /nfs/dbraw/zinc/18/50/19/222185019.db2.gz HAJIMAAFMCTARS-CQSZACIVSA-N -1 0 385.414 3.731 50 30 GHEARM O=C([O-])C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F ZINC000100912201 222464772 /nfs/dbraw/zinc/46/47/72/222464772.db2.gz LRNDPGWGPMDXJW-UHFFFAOYSA-N -1 0 397.062 3.911 50 30 GHEARM C=CCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc1OC ZINC000013350661 519013869 /nfs/dbraw/zinc/01/38/69/519013869.db2.gz LNKYDQJUSKRPQS-VMPITWQZSA-N -1 0 398.411 3.628 50 30 GHEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4ccccc4o2)O3)CC1 ZINC000020649541 523908668 /nfs/dbraw/zinc/90/86/68/523908668.db2.gz LJIBQJQMFNKHNC-BKUYFWCQSA-N -1 0 390.439 3.502 50 30 GHEARM COc1ccccc1[C@@H]1C(=C([O-])c2ccc(C)o2)C(=O)C(=O)N1c1cc(C)on1 ZINC000102804404 524744730 /nfs/dbraw/zinc/74/47/30/524744730.db2.gz AIWYMOQGYJUWOU-SELCWUDQSA-N -1 0 394.383 3.519 50 30 GHEARM O=C([N-]S(=O)(=O)Cc1ccc(Cl)nc1)C1=Cc2cc(Cl)ccc2OC1 ZINC000058150281 527191975 /nfs/dbraw/zinc/19/19/75/527191975.db2.gz MBXVRLYJVIUCNL-UHFFFAOYSA-N -1 0 399.255 3.651 50 30 GHEARM CCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100321212 528943421 /nfs/dbraw/zinc/94/34/21/528943421.db2.gz MHYFRHNFSJTCNT-KQHCDTJNSA-N -1 0 398.440 3.723 50 30 GHEARM COc1ccc([C@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C3=C2C(=O)CCC3)cc1 ZINC000004023863 536937144 /nfs/dbraw/zinc/93/71/44/536937144.db2.gz UEQZDZDZTHOFJU-GOSISDBHSA-N -1 0 391.423 3.921 50 30 biogenic GHEARM CCOc1ccc2c(c1)C=C(C(=O)[N-]S(=O)(=O)c1ccc(C)s1)CO2 ZINC000048529214 570252881 /nfs/dbraw/zinc/25/28/81/570252881.db2.gz APJBCCMGSUXZJY-UHFFFAOYSA-N -1 0 379.459 3.576 50 30 GHEARM CCCCc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000004738549 570399814 /nfs/dbraw/zinc/39/98/14/570399814.db2.gz GPYXHILDMUQCRY-ZMPUUUETSA-N -1 0 381.407 3.770 50 30 GHEARM CCc1ccc(N2C(=O)C(=CNc3ccccc3SC)C(=O)[N-]C2=S)cc1 ZINC000004738579 570399990 /nfs/dbraw/zinc/39/99/90/570399990.db2.gz WEEKQWLXPYORSY-VRCTWVPOSA-N -1 0 397.525 3.737 50 30 GHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)c(OC)c1OC ZINC000006055679 570465306 /nfs/dbraw/zinc/46/53/06/570465306.db2.gz YMEXUMROPLLLKA-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM Cc1cccc2c3nnc(N=NCc4cc(Cl)cc([N+](=O)[O-])c4[O-])nc3[nH]c21 ZINC000252603926 570479076 /nfs/dbraw/zinc/47/90/76/570479076.db2.gz FUVHLWFYTNIRPI-UHFFFAOYSA-N -1 0 397.782 3.528 50 30 GHEARM O=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc3nsnc32)c1[O-] ZINC000023550076 570542145 /nfs/dbraw/zinc/54/21/45/570542145.db2.gz KIESARPOKYJLGW-GIDUJCDVSA-N -1 0 379.195 3.818 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)no1 ZINC000005800543 570693550 /nfs/dbraw/zinc/69/35/50/570693550.db2.gz KRFDEAXWCHZGTH-SFHVURJKSA-N -1 0 378.359 3.905 50 30 GHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NN1C(=S)N=NC1c1ccc(C)cc1 ZINC000252598205 571004334 /nfs/dbraw/zinc/00/43/34/571004334.db2.gz CYAXJROAUWURJM-UHFFFAOYSA-N -1 0 390.472 3.624 50 30 GHEARM CC1=CC(=O)C(=C([O-])C=CC2=Cc3cc(Cl)cc(Cl)c3OC2)C(=O)O1 ZINC000255845892 835945997 /nfs/dbraw/zinc/94/59/97/835945997.db2.gz PPGYJHHYLHEGLT-YPQKKHBXSA-N -1 0 379.195 3.540 50 30 GHEARM O=C(Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1)c1ccc(F)cc1 ZINC000003189929 862239949 /nfs/dbraw/zinc/23/99/49/862239949.db2.gz KQHVCMCGMZBTNH-UHFFFAOYSA-N -1 0 388.264 3.847 50 30 GHEARM CC(=O)C(=N[N-]c1ccccc1[N+](=O)[O-])Oc1ccc(Br)cc1 ZINC000252626748 882201602 /nfs/dbraw/zinc/20/16/02/882201602.db2.gz REWWJOFPSRDAMT-UHFFFAOYSA-N -1 0 378.182 3.751 50 30 GHEARM CC(C)C[N-]C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575325 926363590 /nfs/dbraw/zinc/36/35/90/926363590.db2.gz AHFNPDNPRWKYLB-ZCFIWIBFSA-N -1 0 385.173 3.794 50 30 GHEARM COc1cc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc(OC)c1OC ZINC000001288697 212234246 /nfs/dbraw/zinc/23/42/46/212234246.db2.gz AIWNWGILBNZOKU-YBFXNURJSA-N -1 0 376.482 3.896 50 30 GHEARM C=C(C)C[C@@H]1N(c2cccc3ccccc32)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000002421545 212103512 /nfs/dbraw/zinc/10/35/12/212103512.db2.gz UNQJGGLNVXXYSR-WNPAHNIUSA-N -1 0 375.424 3.546 50 30 GHEARM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C)cc(C)c3)c2C)C(=O)NC1=S ZINC000000636298 212100006 /nfs/dbraw/zinc/10/00/06/212100006.db2.gz BGDFXXKUYPRLJD-XDHOZWIPSA-N -1 0 393.512 3.524 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(O)cc2)no1 ZINC000008914970 221062177 /nfs/dbraw/zinc/06/21/77/221062177.db2.gz JWCBMAPSBWWXOG-INIZCTEOSA-N -1 0 382.397 3.533 50 30 GHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000102930936 523789937 /nfs/dbraw/zinc/78/99/37/523789937.db2.gz NVTYOTBDOFFERV-GHNGSUTGSA-N -1 0 385.847 3.717 50 30 GHEARM COc1ccc(S(=O)(=O)[N-]C(=O)CCc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000048566796 524996081 /nfs/dbraw/zinc/99/60/81/524996081.db2.gz GKYPPLOGUGKSLS-UHFFFAOYSA-N -1 0 398.824 3.535 50 30 GHEARM Cc1ccc2nc3[n-]c(NN=Cc4cc5c(cc4Cl)OCO5)nnc-3c2c1 ZINC000005008836 570423580 /nfs/dbraw/zinc/42/35/80/570423580.db2.gz OXMUBDGHBCJYDL-IFRROFPPSA-N -1 0 380.795 3.643 50 30 GHEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2cccc(C)c2)cc(OC)c1OC ZINC000006055098 570465212 /nfs/dbraw/zinc/46/52/12/570465212.db2.gz CUZPLAKBNKONKW-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM COc1cc2c(cc1OC)[C@H]([N-]C(=O)C(F)(F)F)/C(=C/c1cccs1)C2=O ZINC000006858380 570497079 /nfs/dbraw/zinc/49/70/79/570497079.db2.gz NJNYFCQPOHNQFG-GIXCSOPHSA-N -1 0 397.374 3.765 50 30 GHEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(C(=O)OC)cc2)c1 ZINC000005408635 570500400 /nfs/dbraw/zinc/50/04/00/570500400.db2.gz XKMXLJPKUZIOTC-UDWIEESQSA-N -1 0 382.445 3.675 50 30 GHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(O)c1 ZINC000012413032 570656533 /nfs/dbraw/zinc/65/65/33/570656533.db2.gz XROYXVVXHRMOJZ-XLNRJJMWSA-N -1 0 377.429 3.706 50 30 GHEARM CSc1[n-]c(=O)c(C(=O)N2CCC(Oc3c(C)cccc3C)CC2)cc1C#N ZINC000071816290 570893886 /nfs/dbraw/zinc/89/38/86/570893886.db2.gz OWLBBITXAZOTCZ-UHFFFAOYSA-N -1 0 397.500 3.681 50 30 GHEARM COc1ccc(S(=O)(=O)[N-]C(=O)C=Cc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000045099571 570987197 /nfs/dbraw/zinc/98/71/97/570987197.db2.gz JCPHOJKCVNNDGV-VMPITWQZSA-N -1 0 396.808 3.615 50 30 GHEARM COc1ccc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc1OCc1ccccc1 ZINC000023762130 838283998 /nfs/dbraw/zinc/28/39/98/838283998.db2.gz SCKDOMISYCQQDY-DQACCSDVSA-N -1 0 392.407 3.502 50 30 GHEARM O=C([O-])c1cccc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)c1 ZINC000004255624 840582041 /nfs/dbraw/zinc/58/20/41/840582041.db2.gz AEUFPSGNWFJGKK-UHFFFAOYSA-N -1 0 380.425 3.632 50 30 GHEARM CCCCCCC[C@]1(C)NC(=O)N([N-]C(=O)c2cc3ccccc3cc2O)C1=O ZINC000002633417 861446289 /nfs/dbraw/zinc/44/62/89/861446289.db2.gz CMGFKSPAZWDVOR-QFIPXVFZSA-N -1 0 397.475 3.861 50 30 GHEARM C[C@@H](Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O)C(=O)[O-] ZINC000009419916 857192451 /nfs/dbraw/zinc/19/24/51/857192451.db2.gz SDDQGOVAIPDBAV-NUEDXCKTSA-N -1 0 389.201 3.917 50 30 GHEARM O=C(C=Cc1ccc2c(c1)OCCO2)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000046928883 858610596 /nfs/dbraw/zinc/61/05/96/858610596.db2.gz PZDYAQPPNIHCLL-GORDUTHDSA-N -1 0 385.850 3.531 50 30 GHEARM CCOc1ccc(C(CCC(=O)[O-])=NN=c2sc3ccccc3n2C)cc1 ZINC000606347110 859834284 /nfs/dbraw/zinc/83/42/84/859834284.db2.gz BMRRAMLZUKJQIL-UHFFFAOYSA-N -1 0 383.473 3.808 50 30 GHEARM N#Cc1cc2c(nc1[N-]S(=O)(=O)Cc1cccc(C(F)(F)F)c1)CCCC2 ZINC000097164906 861140400 /nfs/dbraw/zinc/14/04/00/861140400.db2.gz LEKJHBNECMQPQF-UHFFFAOYSA-N -1 0 395.406 3.793 50 30 GHEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc2[nH]c([C@@H]3CCCO3)nc2c1 ZINC000828327424 907701006 /nfs/dbraw/zinc/70/10/06/907701006.db2.gz SICOHDVEBSUDAR-BJRSVTDJSA-N -1 0 375.384 3.512 50 30 GHEARM CCc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000008654642 221048404 /nfs/dbraw/zinc/04/84/04/221048404.db2.gz GUGBYEBZOKSXAX-UHFFFAOYSA-N -1 0 390.468 3.602 50 30 GHEARM N#Cc1ccc([N-]S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)cc1 ZINC000085664728 222325699 /nfs/dbraw/zinc/32/56/99/222325699.db2.gz DXJMOUNLYRKFDU-UHFFFAOYSA-N -1 0 398.391 3.829 50 30 GHEARM CCOc1ccc2nc(NC(=N)N=C(C)c3ccccc3C(=O)[O-])nc(C)c2c1 ZINC000018121893 521302606 /nfs/dbraw/zinc/30/26/06/521302606.db2.gz FBKSPSAMBFJPMT-FSJBWODESA-N -1 0 391.431 3.891 50 30 GHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cc(-c3ccccc3)[nH]n2)ccc1O ZINC000005625599 522002496 /nfs/dbraw/zinc/00/24/96/522002496.db2.gz KPNMGDWQZSUTAD-RGVLZGJSSA-N -1 0 392.444 3.594 50 30 GHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102882393 523789525 /nfs/dbraw/zinc/78/95/25/523789525.db2.gz ZADVWQYTKATCOD-SELCWUDQSA-N -1 0 385.847 3.717 50 30 GHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1cccc2ccccc21 ZINC000102798938 523791164 /nfs/dbraw/zinc/79/11/64/523791164.db2.gz PVUXOXPSZBIGCP-MRJHHRETSA-N -1 0 387.435 3.908 50 30 GHEARM CN1CCN(c2ccc(C([O-])=C(C#N)c3nc4ccccc4s3)cc2F)CC1 ZINC000095456248 523925998 /nfs/dbraw/zinc/92/59/98/523925998.db2.gz FRPUUBYGUWDOPJ-OAHLLOKOSA-N -1 0 394.475 3.677 50 30 GHEARM CCc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009373759 524052871 /nfs/dbraw/zinc/05/28/71/524052871.db2.gz GKCZFMVGRHSUEB-SFHVURJKSA-N -1 0 378.384 3.921 50 30 GHEARM O=C(C=Cc1cc(Cl)c2c(c1)OCCO2)[N-]S(=O)(=O)C1CCCCC1 ZINC000058070465 527157272 /nfs/dbraw/zinc/15/72/72/527157272.db2.gz LSBYXKFUODPABO-VOTSOKGWSA-N -1 0 385.869 3.743 50 30 GHEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)cc1OC ZINC000048492619 570252447 /nfs/dbraw/zinc/25/24/47/570252447.db2.gz CNOTTWJDQLFNDX-VXGBXAGGSA-N -1 0 395.399 3.718 50 30 GHEARM COc1ccc2c(c1)c(C=NNc1nnc3c4ccccc4nc-3[n-]1)c(C)n2C ZINC000005516551 570624020 /nfs/dbraw/zinc/62/40/20/570624020.db2.gz IVCPJRWTVOFHOE-SSDVNMTOSA-N -1 0 385.431 3.761 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(O)c2)no1 ZINC000005800517 570693736 /nfs/dbraw/zinc/69/37/36/570693736.db2.gz JKXFAMAFOMJDIO-SFHVURJKSA-N -1 0 394.358 3.611 50 30 GHEARM CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100936755 570781516 /nfs/dbraw/zinc/78/15/16/570781516.db2.gz AXDFRKLZPUHKAN-KQHCDTJNSA-N -1 0 398.440 3.723 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)C2(c3ccc(Cl)cc3)CCC2)n1 ZINC000007777312 571035337 /nfs/dbraw/zinc/03/53/37/571035337.db2.gz GLPQZKGLMQFMEZ-HNNXBMFYSA-N -1 0 388.876 3.946 50 30 GHEARM C[C@H]1C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@@]1(C(=O)[O-])c1ccccc1 ZINC000252678875 861508303 /nfs/dbraw/zinc/50/83/03/861508303.db2.gz GZBLEGZPSIEDSO-BUXKBTBVSA-N -1 0 398.375 3.723 50 30 GHEARM COC(=O)c1sc([N-]C(=O)c2c(F)c(F)c(F)c(F)c2F)c(C#N)c1C ZINC000002742280 861566407 /nfs/dbraw/zinc/56/64/07/861566407.db2.gz ZNSQMNGWWQYLFM-UHFFFAOYSA-N -1 0 390.289 3.663 50 30 GHEARM N#Cc1cc(Cl)ccc1CS(=O)(=O)[N-]c1nnc(-c2ccsc2)s1 ZINC000095466430 913483862 /nfs/dbraw/zinc/48/38/62/913483862.db2.gz BCWUKWLAOHZKSD-UHFFFAOYSA-N -1 0 396.906 3.734 50 30 GHEARM O=C([O-])CCCOc1ccc(C(=O)/C=C/c2ccc(-n3cncn3)c(F)c2)cc1 ZINC000012946162 928259760 /nfs/dbraw/zinc/25/97/60/928259760.db2.gz CZWLIEHYBCLCAC-ONNFQVAWSA-N -1 0 395.390 3.546 50 30 GHEARM COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)c(OC)c1 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COc1cc(OC)c(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)c(OC)c1 ZINC000006055652 570465279 /nfs/dbraw/zinc/46/52/79/570465279.db2.gz DOIRXCJFWZHLNY-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM N#Cc1ccsc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000005184563 570497556 /nfs/dbraw/zinc/49/75/56/570497556.db2.gz RLDHDAIOYKECCJ-UHFFFAOYSA-N -1 0 383.454 3.673 50 30 GHEARM O=C(CCc1ccc(-c2ccccc2F)o1)[N-]S(=O)(=O)N1CCCCC1 ZINC000064620047 570504010 /nfs/dbraw/zinc/50/40/10/570504010.db2.gz KMPXAUGTUUGAHT-UHFFFAOYSA-N -1 0 380.441 3.706 50 30 GHEARM CC(C)(C)C(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]1c1ccc(F)cc1 ZINC000004576288 570904808 /nfs/dbraw/zinc/90/48/08/570904808.db2.gz CXBNBHQEBMTJBU-QGZVFWFLSA-N -1 0 391.439 3.781 50 30 GHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(O)cc1 ZINC000252462888 570961103 /nfs/dbraw/zinc/96/11/03/570961103.db2.gz XCQYFDUPFKOLRU-UHFFFAOYSA-N -1 0 377.429 3.706 50 30 GHEARM Cc1sc(Br)cc1S(=O)(=O)[N-]c1ccc(F)cc1C#N ZINC000124586062 860431880 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391.301 3.772 50 30 GHEARM CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/[O-] ZINC000100177544 520719708 /nfs/dbraw/zinc/71/97/08/520719708.db2.gz HVACVAMWXKGBDA-ZPHPHTNESA-N -1 0 385.332 3.667 50 30 GHEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102497132 526954367 /nfs/dbraw/zinc/95/43/67/526954367.db2.gz RASBXZXAOUISDR-FPUHYBSFSA-N -1 0 397.858 3.941 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccco1 ZINC000001153123 570249126 /nfs/dbraw/zinc/24/91/26/570249126.db2.gz RXGYWEVZFMGQIN-HNNXBMFYSA-N -1 0 381.775 3.506 50 30 GHEARM CCc1ccc(/N=C2/NC(=O)/C(=C\c3ccccc3OCC(=O)[O-])S2)cc1 ZINC000004696384 570394271 /nfs/dbraw/zinc/39/42/71/570394271.db2.gz AXUGHYBTRLROBW-GZTJUZNOSA-N -1 0 382.441 3.604 50 30 GHEARM COc1cc(OC)c(OC)cc1C=Nn1c(=S)[n-]nc1-c1cccc(C)c1 ZINC000006055662 570465129 /nfs/dbraw/zinc/46/51/29/570465129.db2.gz FUKKBHDOYWOVEB-RGVLZGJSSA-N -1 0 384.461 3.824 50 30 GHEARM N#Cc1ccc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4ccccc4F)c32)cc1 ZINC000061719586 570502157 /nfs/dbraw/zinc/50/21/57/570502157.db2.gz GXRZOBIFXVRVBY-AWEZNQCLSA-N -1 0 375.359 3.660 50 30 GHEARM CCOC(=O)c1cccc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c1 ZINC000005238201 570524547 /nfs/dbraw/zinc/52/45/47/570524547.db2.gz CYSADLVZXBOFKS-UHFFFAOYSA-N -1 0 391.452 3.778 50 30 GHEARM COc1cc(/C=C2\Oc3c(ccc(O)c3C)C2=O)cc(Br)c1O ZINC000299738318 570572182 /nfs/dbraw/zinc/57/21/82/570572182.db2.gz UTWUBCWHYKXPBR-AUWJEWJLSA-N -1 0 377.190 3.794 50 30 GHEARM C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000003239397 570666573 /nfs/dbraw/zinc/66/65/73/570666573.db2.gz JWOWGPWFVDXXAZ-UHFFFAOYSA-N -1 0 385.363 3.785 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccs2)no1 ZINC000005800525 570693595 /nfs/dbraw/zinc/69/35/95/570693595.db2.gz ARHCITKVWVTSBY-INIZCTEOSA-N -1 0 384.388 3.967 50 30 GHEARM COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc(Cl)c1OC ZINC000046708970 570874410 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/nfs/dbraw/zinc/54/02/68/900540268.db2.gz XSVMGHRUEIBGEN-ZDUSSCGKSA-N -1 0 398.532 3.613 50 30 GHEARM O=C(C=Cc1ccc([O-])c([N+](=O)[O-])c1)c1ccc(NC2=NCCCS2)cc1 ZINC000097993185 916049377 /nfs/dbraw/zinc/04/93/77/916049377.db2.gz CMPHRRDFEILIPA-WAPJZHGLSA-N -1 0 383.429 3.911 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)C=Cc2cccc(C(F)(F)F)c2)n1 ZINC000097996865 1021160338 /nfs/dbraw/zinc/16/03/38/1021160338.db2.gz QXJZREIKILGGBK-GEXIGZQTSA-N -1 0 394.374 3.903 50 30 GHEARM CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1ccc(Cl)c(C(=O)[O-])c1 ZINC000100260935 530039704 /nfs/dbraw/zinc/03/97/04/530039704.db2.gz MQVVJKKZTFPKDR-NPQTWSAXSA-N -1 0 388.832 3.978 50 30 GHEARM C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000001801315 212257617 /nfs/dbraw/zinc/25/76/17/212257617.db2.gz IVHPZYYOEFYKPQ-UGNPLGLKSA-N -1 0 396.468 3.754 50 30 GHEARM COc1cc(OC)c(OC)cc1C=Nn1c(=S)[n-]nc1C1CCCCC1 ZINC000001243867 212232782 /nfs/dbraw/zinc/23/27/82/212232782.db2.gz DVMOYUYHECEBSS-YBFXNURJSA-N -1 0 376.482 3.896 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(C)cc2)s1 ZINC000001103586 212216980 /nfs/dbraw/zinc/21/69/80/212216980.db2.gz BSNVQIHCAHPFQX-OAHLLOKOSA-N -1 0 397.481 3.999 50 30 GHEARM O=C([O-])COc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O ZINC000005246384 212146804 /nfs/dbraw/zinc/14/68/04/212146804.db2.gz BKKFZDBDILIEGM-CHHVJCJISA-N -1 0 375.174 3.529 50 30 GHEARM C=CCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1 ZINC000015819109 212099921 /nfs/dbraw/zinc/09/99/21/212099921.db2.gz ZRONKOIKRJMHMB-UHFFFAOYSA-N -1 0 396.921 3.779 50 30 GHEARM O=C([O-])C[C@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)c1ccccc1 ZINC000004694020 212079013 /nfs/dbraw/zinc/07/90/13/212079013.db2.gz NJSHHPSZJHRPJH-NRFANRHFSA-N -1 0 391.467 3.679 50 30 GHEARM COc1cccc2cc(C(=O)/C=C/c3ccc(OCC(=O)[O-])c(OC)c3)oc21 ZINC000012746611 221223359 /nfs/dbraw/zinc/22/33/59/221223359.db2.gz FXUVUBMFSCSLBW-SOFGYWHQSA-N -1 0 382.368 3.810 50 30 GHEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NC3CCCCC3)c(=O)[n-]2)cc1 ZINC000034764189 518708892 /nfs/dbraw/zinc/70/88/92/518708892.db2.gz QEUTZRAHIRKSLK-UHFFFAOYSA-N -1 0 396.491 3.581 50 30 GHEARM CCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cnccn2)c1=O ZINC000102499028 520071917 /nfs/dbraw/zinc/07/19/17/520071917.db2.gz FRORGZTWHVJFFL-UHFFFAOYSA-N -1 0 380.448 3.720 50 30 GHEARM CCc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102555559 524033648 /nfs/dbraw/zinc/03/36/48/524033648.db2.gz JDEPLYXFKSEQCZ-SELCWUDQSA-N -1 0 378.384 3.765 50 30 GHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccco1 ZINC000001153124 570249500 /nfs/dbraw/zinc/24/95/00/570249500.db2.gz RXGYWEVZFMGQIN-OAHLLOKOSA-N -1 0 381.775 3.506 50 30 GHEARM CCc1ccc(N2C(=O)C(=CNc3ccc(Cl)cc3)C(=O)[N-]C2=S)cc1 ZINC000004738571 570400041 /nfs/dbraw/zinc/40/00/41/570400041.db2.gz WWNGEZNUXQUYKZ-BTZNOAQDSA-N -1 0 385.876 3.669 50 30 GHEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2ccccc2Cl)c1=O ZINC000005861858 570797923 /nfs/dbraw/zinc/79/79/23/570797923.db2.gz JAZAERKZMMCOQK-UHFFFAOYSA-N -1 0 385.206 3.953 50 30 GHEARM CN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102797442 570864254 /nfs/dbraw/zinc/86/42/54/570864254.db2.gz OUERWONKTUXTME-RIBQPWQFSA-N -1 0 390.208 3.640 50 30 GHEARM C[C@H]1C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@]1(C(=O)[O-])c1ccccc1 ZINC000004728639 570883809 /nfs/dbraw/zinc/88/38/09/570883809.db2.gz GZBLEGZPSIEDSO-BYIRMVLCSA-N -1 0 398.375 3.723 50 30 GHEARM COc1ccc(Br)cc1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000252608127 571008184 /nfs/dbraw/zinc/00/81/84/571008184.db2.gz HGWPEQZFIWMVMM-UHFFFAOYSA-N -1 0 397.236 3.723 50 30 GHEARM C=CCn1c(SCc2nc(=O)c3sccc3[n-]2)nnc1-c1ccoc1C ZINC000009874614 857362165 /nfs/dbraw/zinc/36/21/65/857362165.db2.gz MHDSGJVVPJEPMD-UHFFFAOYSA-N -1 0 385.474 3.623 50 30 GHEARM COc1ccc2[nH]c3c(nc([O-])n(N=C[C@H]4[C@H](C)C=C(C)C[C@@H]4C)c3=O)c2c1 ZINC000253532985 916082931 /nfs/dbraw/zinc/08/29/31/916082931.db2.gz VJKINILCVSZAGY-WWGRRREGSA-N -1 0 380.448 3.664 50 30 GHEARM Cc1csc(C(C#N)=C([O-])COC(=O)C=Cc2cccc(C(F)(F)F)c2)n1 ZINC000097996864 1021160537 /nfs/dbraw/zinc/16/05/37/1021160537.db2.gz QXJZREIKILGGBK-GXMNPTEKSA-N -1 0 394.374 3.903 50 30 GHEARM O=C([O-])COc1ccc(C(=O)/C=C\c2ccc(Br)cc2F)cc1 ZINC000096792549 231001429 /nfs/dbraw/zinc/00/14/29/231001429.db2.gz PZHUUIXFBXNMLL-YWEYNIOJSA-N -1 0 379.181 3.948 50 30 GHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C)cc2)s1 ZINC000001464677 212246776 /nfs/dbraw/zinc/24/67/76/212246776.db2.gz UCSJLIKOWGXICD-HNNXBMFYSA-N -1 0 381.413 3.531 50 30 GHEARM CCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cnccn2)c1=O ZINC000002320158 220522704 /nfs/dbraw/zinc/52/27/04/220522704.db2.gz IONTWAIDPPMSMW-UHFFFAOYSA-N -1 0 380.448 3.720 50 30 GHEARM C/N=C1/S/C(=C/c2ccc(-c3ccc(Cl)cc3C(=O)[O-])o2)C(=O)N1C ZINC000005789228 220899102 /nfs/dbraw/zinc/89/91/02/220899102.db2.gz BBBKFFWWBATGOW-RHGWRPMFSA-N -1 0 376.821 3.830 50 30 GHEARM Cc1nn(C)cc1/C=N/c1ccccc1NC(=O)[C@@H]1CC[C@@](C)(C(=O)[O-])C1(C)C ZINC000006418171 220933415 /nfs/dbraw/zinc/93/34/15/220933415.db2.gz IBJCDXKRRNMNMA-DGSAEOIUSA-N -1 0 396.491 3.945 50 30 GHEARM COc1ccccc1[C@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1cc(C)on1 ZINC000008740964 221054320 /nfs/dbraw/zinc/05/43/20/221054320.db2.gz IEXPPDQZYJHXTM-KRWDZBQOSA-N -1 0 396.424 3.836 50 30 GHEARM CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc1 ZINC000013350474 520879999 /nfs/dbraw/zinc/87/99/99/520879999.db2.gz PUOQZLYXHARWLI-XYOKQWHBSA-N -1 0 383.444 3.901 50 30 GHEARM CCc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccccc2C#N)c(OC)c1 ZINC000005909103 522129171 /nfs/dbraw/zinc/12/91/71/522129171.db2.gz HGXKYDCRBDVJEW-WSDLNYQXSA-N -1 0 393.472 3.845 50 30 GHEARM Cc1ccc(N2C(=O)C(=CNc3cccc4ccccc43)C(=O)[N-]C2=S)cc1 ZINC000100200327 524925942 /nfs/dbraw/zinc/92/59/42/524925942.db2.gz VSNJYYYCZCJXAQ-XNQWGTPPSA-N -1 0 387.464 3.915 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)no1 ZINC000102801138 525047236 /nfs/dbraw/zinc/04/72/36/525047236.db2.gz UNDACALHLPDPFD-GHNGSUTGSA-N -1 0 378.359 3.748 50 30 GHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(Cl)cc2)no1 ZINC000102803959 525047428 /nfs/dbraw/zinc/04/74/28/525047428.db2.gz RRIWIRZHFVYHKC-UYTDBDHRSA-N -1 0 384.775 3.856 50 30 GHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2ccc(F)cc2)cc1 ZINC000017057968 526031483 /nfs/dbraw/zinc/03/14/83/526031483.db2.gz SIGOKSIQDVLCCN-INIZCTEOSA-N -1 0 395.415 3.769 50 30 GHEARM COc1ccc(O[C@H](C)C(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000048461116 570251970 /nfs/dbraw/zinc/25/19/70/570251970.db2.gz KSLRACHHRLWQPA-SECBINFHSA-N -1 0 375.855 3.523 50 30 GHEARM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)C=CC1=Cc2cc(Cl)ccc2OC1 ZINC000048491054 570252573 /nfs/dbraw/zinc/25/25/73/570252573.db2.gz PSQQVPREGZBONN-ZZXKWVIFSA-N -1 0 394.836 3.622 50 30 GHEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(N=Cc2ccc(C)s2)cc1 ZINC000004502110 570379641 /nfs/dbraw/zinc/37/96/41/570379641.db2.gz USBCGMLVVCHKQL-XDHOZWIPSA-N -1 0 379.507 3.800 50 30 GHEARM COc1ccc(OC)c(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1 ZINC000004698651 570394615 /nfs/dbraw/zinc/39/46/15/570394615.db2.gz RSKCAKZXTKDMOI-OUYOUGTCSA-N -1 0 398.440 3.636 50 30 GHEARM Oc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1Br ZINC000005450664 570440526 /nfs/dbraw/zinc/44/05/26/570440526.db2.gz JZYAENXXOMFXTL-RQZCQDPDSA-N -1 0 375.251 3.958 50 30 GHEARM Cc1cccc2[nH]c3c(ncn(/N=C/c4cccc(Br)c4[O-])c3=O)c21 ZINC000005478302 570608212 /nfs/dbraw/zinc/60/82/12/570608212.db2.gz OSQPHMIWZNBAHP-ODCIPOBUSA-N -1 0 397.232 3.537 50 30 GHEARM CN1C(=O)/C(=C/c2cc(Cl)ccc2O)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100927914 570780966 /nfs/dbraw/zinc/78/09/66/570780966.db2.gz VOQRUGXTUITLKO-LBVWADOBSA-N -1 0 388.832 3.978 50 30 GHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)ccc2OC)cc1 ZINC000005959508 570809260 /nfs/dbraw/zinc/80/92/60/570809260.db2.gz MMWKDKQQEAPDNW-UDWIEESQSA-N -1 0 384.461 3.906 50 30 GHEARM CCOC(=O)N=c1[n-]nc(SCC(=O)Nc2ccc(C(C)C)cc2)s1 ZINC000032891691 570889385 /nfs/dbraw/zinc/88/93/85/570889385.db2.gz XKKVOVPGHZPHCF-UHFFFAOYSA-N -1 0 380.495 3.974 50 30 GHEARM COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000004575663 570904014 /nfs/dbraw/zinc/90/40/14/570904014.db2.gz DXLCDPFPXOUIDO-KQHCDTJNSA-N -1 0 398.440 3.636 50 30 GHEARM C=C(C)C[C@H]1N(c2cccc3ccccc32)C(=O)[C@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@]12O3 ZINC000043727045 570927135 /nfs/dbraw/zinc/92/71/35/570927135.db2.gz UNQJGGLNVXXYSR-MNQAQMBMSA-N -1 0 375.424 3.546 50 30 GHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc3c(cc2Br)OCCO3)c1 ZINC000004754271 570965725 /nfs/dbraw/zinc/96/57/25/570965725.db2.gz AVSZWDAKLURFJJ-CAOOACKPSA-N -1 0 379.166 3.585 50 30 GHEARM CCOc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)cc1 ZINC000084807937 571039811 /nfs/dbraw/zinc/03/98/11/571039811.db2.gz ZVGLTTYGINKAJJ-UHFFFAOYSA-N -1 0 398.362 3.669 50 30 GHEARM