smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSCC[C@H](NC(=O)c1cc(C(C)(C)C)oc1C)C(=O)[O-] ZINC000082162335 185174421 /nfs/dbraw/zinc/17/44/21/185174421.db2.gz WFOGPUUAMVNMPS-NSHDSACASA-N -1 0 313.419 3.396 50 30 DGEARM C=CCSc1nc2ccc(NC(=O)CCC(=O)[O-])cc2s1 ZINC000001573697 180874805 /nfs/dbraw/zinc/87/48/05/180874805.db2.gz MTRGAKUTJCSVKA-UHFFFAOYSA-N -1 0 322.411 3.378 50 30 in-vitro DGEARM O=C(/C=C/c1ccccn1)c1cc(Br)ccc1[O-] ZINC000004733624 181144376 /nfs/dbraw/zinc/14/43/76/181144376.db2.gz GXHGAHVWGLLXOX-FNORWQNLSA-N -1 0 304.143 3.446 50 30 DGEARM CC(C=Nn1c(=S)[n-]nc1-c1cc(C)[nH]n1)=Cc1ccco1 ZINC000005625903 181265547 /nfs/dbraw/zinc/26/55/47/181265547.db2.gz OLWVXNRQNKWEPT-IZMJIURFSA-N -1 0 314.374 3.170 50 30 DGEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)CCc2ccc(F)cc2)C1 ZINC000091468736 193060761 /nfs/dbraw/zinc/06/07/61/193060761.db2.gz IXNMWGQULYSDPO-GOSISDBHSA-N -1 0 319.376 3.028 50 30 DGEARM CN(Cc1cccc(C#N)c1)C(=O)c1ccc([O-])c(Cl)c1 ZINC000032459316 182642975 /nfs/dbraw/zinc/64/29/75/182642975.db2.gz MEGKGESLWJEMHJ-UHFFFAOYSA-N -1 0 300.745 3.189 50 30 DGEARM Cc1cccc(OCCCSc2[n-]c(=O)nc(C)c2C#N)c1 ZINC000032754564 182660448 /nfs/dbraw/zinc/66/04/48/182660448.db2.gz PDRXJNSUBXCKCF-UHFFFAOYSA-N -1 0 315.398 3.232 50 30 DGEARM C[C@H](Oc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)C(=O)[O-] ZINC000058232467 184092466 /nfs/dbraw/zinc/09/24/66/184092466.db2.gz ONMHDMBCHOPUKG-NSHDSACASA-N -1 0 322.316 3.001 50 30 DGEARM C[C@@H](Oc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)C(=O)[O-] ZINC000058232470 184092754 /nfs/dbraw/zinc/09/27/54/184092754.db2.gz ONMHDMBCHOPUKG-LLVKDONJSA-N -1 0 322.316 3.001 50 30 DGEARM C[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C)c1ccc(F)cc1F ZINC000078948304 400836117 /nfs/dbraw/zinc/83/61/17/400836117.db2.gz IAAPQDZYZWZXJW-VIFPVBQESA-N -1 0 319.373 3.401 50 30 DGEARM C=C(C)CN(Cc1ccccc1)C(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1 ZINC000630293200 401237344 /nfs/dbraw/zinc/23/73/44/401237344.db2.gz MESYRRXRKHACLO-SJORKVTESA-N -1 0 315.413 3.482 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000070030113 431237309 /nfs/dbraw/zinc/23/73/09/431237309.db2.gz HDXMSXHYBPLBLF-JGVFFNPUSA-N -1 0 308.186 3.013 50 30 DGEARM Cc1cc2ncn(/N=C/c3cc([N+](=O)[O-])ccc3[O-])c2cc1C ZINC000005119045 431306981 /nfs/dbraw/zinc/30/69/81/431306981.db2.gz WUMROXMHPZIPGM-QGMBQPNBSA-N -1 0 310.313 3.149 50 30 DGEARM O=C([O-])c1ccccc1CC(=O)Nc1n[nH]c(-c2ccccc2)n1 ZINC000071284071 431275424 /nfs/dbraw/zinc/27/54/24/431275424.db2.gz VVVZXCQSBHNQLB-UHFFFAOYSA-N -1 0 322.324 3.001 50 30 DGEARM CCCCCCCCc1c(C)nc(SCC(=O)[O-])[nH]c1=O ZINC000002873815 431275515 /nfs/dbraw/zinc/27/55/15/431275515.db2.gz KSNWUGVSVGNGIB-UHFFFAOYSA-N -1 0 312.435 3.158 50 30 DGEARM COc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1CC(=O)[O-] ZINC000007353159 431344184 /nfs/dbraw/zinc/34/41/84/431344184.db2.gz LMDQYJBPBSAHIN-XBXARRHUSA-N -1 0 314.312 3.358 50 30 DGEARM COc1cc(C(=O)/C=C/c2cccs2)ccc1OCC(=O)[O-] ZINC000008322833 431393314 /nfs/dbraw/zinc/39/33/14/431393314.db2.gz VCXNGYHKDLDZEJ-AATRIKPKSA-N -1 0 318.350 3.116 50 30 DGEARM N#Cc1c(=O)[n-]c(SCc2ccccc2)nc1-c1ccco1 ZINC000012568737 431518986 /nfs/dbraw/zinc/51/89/86/431518986.db2.gz YKBAJHDWDYCIHU-UHFFFAOYSA-N -1 0 309.350 3.194 50 30 DGEARM C=CCn1c(=O)cc([O-])nc1SCc1ccc(Cl)cc1 ZINC000012379113 431502599 /nfs/dbraw/zinc/50/25/99/431502599.db2.gz KLUYIONWSSGSFZ-UHFFFAOYSA-N -1 0 308.790 3.081 50 30 DGEARM Cc1cccc(OCCN2C(=O)/C(=N\[O-])c3cc(C)cc(C)c32)c1 ZINC000046084914 431894447 /nfs/dbraw/zinc/89/44/47/431894447.db2.gz PIQRAVBRJQPYKP-JZJYNLBNSA-N -1 0 324.380 3.216 50 30 DGEARM C[C@@H](C(=O)[N-]S(=O)(=O)c1cccnc1)c1cccc(Cl)c1 ZINC000096441808 431950005 /nfs/dbraw/zinc/95/00/05/431950005.db2.gz ZXHHMEPLXXUZAL-SNVBAGLBSA-N -1 0 324.789 3.184 50 30 DGEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000100871580 431983309 /nfs/dbraw/zinc/98/33/09/431983309.db2.gz KSHDOFKHFAVCBQ-GFCCVEGCSA-N -1 0 314.322 3.170 50 30 DGEARM CCOc1ccc(CN2c3ccc(C)cc3C(=N[O-])C2=O)cc1 ZINC000254397262 432402569 /nfs/dbraw/zinc/40/25/69/432402569.db2.gz DYBVUOHFVXPTJR-UHFFFAOYSA-N -1 0 310.353 3.119 50 30 DGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc2n[nH]cc2c1 ZINC000409415349 434599423 /nfs/dbraw/zinc/59/94/23/434599423.db2.gz BSKIHIDEDVGAHY-YBFXNURJSA-N -1 0 317.352 3.101 50 30 DGEARM COc1cc([O-])c(C(=O)/C=C\c2ccc(F)cc2)c(OC)c1 ZINC000033534302 522770978 /nfs/dbraw/zinc/77/09/78/522770978.db2.gz WZCYSJXPWSPCHO-YVMONPNESA-N -1 0 302.301 3.445 50 30 DGEARM CCOc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OC ZINC000254656379 658132152 /nfs/dbraw/zinc/13/21/52/658132152.db2.gz XXRFNMXRSSHSRJ-UHFFFAOYSA-N -1 0 314.341 3.238 50 30 DGEARM COc1cc(C=NNc2ccccc2C)cc([N+](=O)[O-])c1[O-] ZINC000254807732 658185932 /nfs/dbraw/zinc/18/59/32/658185932.db2.gz CGAIVBNLKCCNSY-UHFFFAOYSA-N -1 0 301.302 3.063 50 30 DGEARM CC(=CC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1)C(C)(C)C ZINC000096441805 658700863 /nfs/dbraw/zinc/70/08/63/658700863.db2.gz QGCJKTRCXNADGG-LUAWRHEFSA-N -1 0 306.387 3.196 50 30 DGEARM N#Cc1ccc([O-])c(NC(=O)c2cc3c(ccc(F)c3F)[nH]2)c1 ZINC000095465927 185371656 /nfs/dbraw/zinc/37/16/56/185371656.db2.gz CROIHNDDACKNST-UHFFFAOYSA-N -1 0 313.263 3.276 50 30 DGEARM CC(=NNc1nnc2c3cc(C)ccc3nc-2[n-]1)c1ccccn1 ZINC000004577645 181126607 /nfs/dbraw/zinc/12/66/07/181126607.db2.gz BHUYEOXYNASOEO-SRZZPIQSSA-N -1 0 317.356 3.046 50 30 DGEARM COc1cc([O-])c(C(=O)/C=C/c2ccccc2OC)c(OC)c1 ZINC000006407719 181338562 /nfs/dbraw/zinc/33/85/62/181338562.db2.gz KKTYCZKXENFEJP-CMDGGOBGSA-N -1 0 314.337 3.314 50 30 biogenic,in-vitro DGEARM CC1=NN(c2ccccc2)C(=O)C1=CNc1cccc(C(=O)[O-])c1 ZINC000016607431 182053185 /nfs/dbraw/zinc/05/31/85/182053185.db2.gz YLFXKKSVOKZFPN-ZVCOJXFSSA-N -1 0 321.336 3.126 50 30 DGEARM Cc1ccc(C(=O)/C=C/c2cccc(O[C@@H](C)C(=O)[O-])c2)o1 ZINC000058229822 184091394 /nfs/dbraw/zinc/09/13/94/184091394.db2.gz LQIABUVNDRFFOU-GUOLPTJISA-N -1 0 300.310 3.336 50 30 DGEARM CC(C)S(=O)(=O)[N-]C(=O)CCc1ccc2ccccc2c1 ZINC000058378014 184110033 /nfs/dbraw/zinc/11/00/33/184110033.db2.gz AWXUTWJJVHYPQF-UHFFFAOYSA-N -1 0 305.399 3.467 50 30 DGEARM O=C([O-])COc1ccc(C(=O)/C=C\c2cc(F)ccc2F)cc1 ZINC000097152189 257212176 /nfs/dbraw/zinc/21/21/76/257212176.db2.gz BBBJMXAQQIENQX-BAQGIRSFSA-N -1 0 318.275 3.324 50 30 DGEARM C=CC(=O)N[C@H](CCCCCCCCCC)CS(=O)(=O)[O-] ZINC000114734355 400388956 /nfs/dbraw/zinc/38/89/56/400388956.db2.gz MPLIJWMZXSTSDQ-CQSZACIVSA-N -1 0 319.467 3.076 50 30 DGEARM C[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C)c1ccc(F)cc1F ZINC000078948309 400835711 /nfs/dbraw/zinc/83/57/11/400835711.db2.gz IAAPQDZYZWZXJW-SECBINFHSA-N -1 0 319.373 3.401 50 30 DGEARM CCOc1ccccc1N=Cc1c([O-])c2ccccc2oc1=O ZINC000100642432 226882899 /nfs/dbraw/zinc/88/28/99/226882899.db2.gz CYZKUXVEDYZLTN-QBFSEMIESA-N -1 0 309.321 3.183 50 30 DGEARM O=C(/C=N/[O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000000068778 431119439 /nfs/dbraw/zinc/11/94/39/431119439.db2.gz WPESFXNMTSFUBL-HAVNEIBRSA-N -1 0 300.158 3.123 50 30 DGEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1 ZINC000001257952 431217833 /nfs/dbraw/zinc/21/78/33/431217833.db2.gz OTXIMGRGLLRPFF-GZTJUZNOSA-N -1 0 310.382 3.498 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000070030115 431237365 /nfs/dbraw/zinc/23/73/65/431237365.db2.gz HDXMSXHYBPLBLF-YUMQZZPRSA-N -1 0 308.186 3.013 50 30 DGEARM C[C@H](CN=Nc1nnc(-c2ccccc2)c(=O)[n-]1)c1ccccc1 ZINC000004158771 431297216 /nfs/dbraw/zinc/29/72/16/431297216.db2.gz ZBJCAAFAJARFAV-KZKLBEMASA-N -1 0 319.368 3.446 50 30 DGEARM CCCCCCCc1c(O)n(-c2ccccc2)c(=S)[n-]c1=O ZINC000002689948 431262628 /nfs/dbraw/zinc/26/26/28/431262628.db2.gz ZSXZZWYHIBKTNV-CQSZACIVSA-N -1 0 318.442 3.411 50 30 DGEARM COc1cc(C(=O)/C=C/c2ccccc2)ccc1OCC(=O)[O-] ZINC000008322834 431393796 /nfs/dbraw/zinc/39/37/96/431393796.db2.gz OCYYRHUKSVNDJV-VQHVLOKHSA-N -1 0 312.321 3.055 50 30 DGEARM C=CCSc1ccccc1[N-]S(=O)(=O)c1c(C)n[nH]c1C ZINC000012548422 431516614 /nfs/dbraw/zinc/51/66/14/431516614.db2.gz LUMRLXYQYXQSOU-UHFFFAOYSA-N -1 0 323.443 3.105 50 30 DGEARM O=C([O-])CCOc1ccc(/C=C2/COc3ccccc3C2=O)cc1 ZINC000047202722 431906806 /nfs/dbraw/zinc/90/68/06/431906806.db2.gz VLOGDVMGMVHPGF-KAMYIIQDSA-N -1 0 324.332 3.199 50 30 DGEARM COc1ccc(/C=C\C(=O)c2ccc(O)c(OC)c2)c(OC)c1 ZINC000096792748 431956528 /nfs/dbraw/zinc/95/65/28/431956528.db2.gz XSUOZYHRMKKNBH-YVMONPNESA-N -1 0 314.337 3.314 50 30 DGEARM CCC(CC)C(=O)C(C#N)=C([O-])c1cc(OC)cc(OC)c1 ZINC000100684486 431982601 /nfs/dbraw/zinc/98/26/01/431982601.db2.gz INPMNQOKHQKLFR-OAHLLOKOSA-N -1 0 303.358 3.032 50 30 DGEARM CCCc1ncc(C([O-])=C(C#N)C(=O)c2occc2C)s1 ZINC000102707947 431997042 /nfs/dbraw/zinc/99/70/42/431997042.db2.gz XIEFMWTWNYTQOH-SNVBAGLBSA-N -1 0 302.355 3.202 50 30 DGEARM CCOC(=O)c1cnc(NC(=O)[C@@H]2CSc3ccccc32)[n-]1 ZINC000328589845 434287293 /nfs/dbraw/zinc/28/72/93/434287293.db2.gz DRYIEZUHUKDAIK-SNVBAGLBSA-N -1 0 317.370 3.064 50 30 DGEARM N#Cc1c(=O)[n-]c(C2CC2)c(Br)c1C(F)(F)F ZINC000022995832 303177834 /nfs/dbraw/zinc/17/78/34/303177834.db2.gz PSVDAKTZPYVWBP-UHFFFAOYSA-N -1 0 307.069 3.318 50 30 DGEARM Cc1oc(C(C)C)cc1C([O-])=C(C#N)C(=O)NCc1ccccc1 ZINC000408516437 534543022 /nfs/dbraw/zinc/54/30/22/534543022.db2.gz BVRYNZPHGOPMRT-MRXNPFEDSA-N -1 0 324.380 3.350 50 30 DGEARM O=c1oc2ccccc2c([O-])c1/C=N/c1nc2ccccc2[nH]1 ZINC000828414752 627546911 /nfs/dbraw/zinc/54/69/11/627546911.db2.gz FMVVRCATQHHPLR-GIJQJNRQSA-N -1 0 305.293 3.126 50 30 DGEARM CCC[C@@H](C)S(=O)(=O)[N-]C(=O)C[C@@H](C)c1c(C)noc1C ZINC000095436850 185365122 /nfs/dbraw/zinc/36/51/22/185365122.db2.gz AFYNBDABEAJNGK-NXEZZACHSA-N -1 0 316.423 3.260 50 30 DGEARM COc1ccc(C([O-])=C(C#N)C(=O)c2ccc(C)c(F)c2)cc1 ZINC000103503141 432010998 /nfs/dbraw/zinc/01/09/98/432010998.db2.gz UWNLUHRSTNKKOK-HNNXBMFYSA-N -1 0 311.312 3.348 50 30 DGEARM C=CCOc1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000002187155 180914673 /nfs/dbraw/zinc/91/46/73/180914673.db2.gz ZEYKKDQXEAYYNV-UHFFFAOYSA-N -1 0 303.383 3.361 50 30 DGEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1nc2ccccc2n1C ZINC000005015352 181191287 /nfs/dbraw/zinc/19/12/87/181191287.db2.gz OUTUVHKPTSVOEZ-YBFXNURJSA-N -1 0 308.341 3.108 50 30 DGEARM O=C([O-])c1ccccc1NC1=C(Br)C(=O)CCC1 ZINC000005224340 304270653 /nfs/dbraw/zinc/27/06/53/304270653.db2.gz JYWQWLQKSPFITQ-UHFFFAOYSA-N -1 0 310.147 3.156 50 30 DGEARM O=C(CC1=CCCCC1)[N-]S(=O)(=O)c1cncc(Cl)c1 ZINC000095440725 257272062 /nfs/dbraw/zinc/27/20/62/257272062.db2.gz AXXXDCZRYACPDB-UHFFFAOYSA-N -1 0 314.794 3.271 50 30 DGEARM CCOC(=O)/C(=N/[O-])C1=N[C@]2(C)CCCC[C@H]2c2ccccc21 ZINC000004580147 285628467 /nfs/dbraw/zinc/62/84/67/285628467.db2.gz BFADVJOJDVBMSX-LZXOOWFCSA-N -1 0 314.385 3.299 50 30 DGEARM CCc1ccc(CC(=O)[N-]S(=O)(=O)c2cc(C)oc2C)cc1 ZINC000097377539 400286048 /nfs/dbraw/zinc/28/60/48/400286048.db2.gz JPVMTFVVZIWQRQ-UHFFFAOYSA-N -1 0 321.398 3.347 50 30 DGEARM Oc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c(O)c1 ZINC000001307729 431220100 /nfs/dbraw/zinc/22/01/00/431220100.db2.gz FZOSBVTXMFUPRU-CXUHLZMHSA-N -1 0 318.402 3.282 50 30 DGEARM CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])c1C#N ZINC000002748377 431267357 /nfs/dbraw/zinc/26/73/57/431267357.db2.gz LQBNODLGZKGBHW-RYUDHWBXSA-N -1 0 318.398 3.096 50 30 DGEARM C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(C(=O)[O-])cc1 ZINC000008719320 431407688 /nfs/dbraw/zinc/40/76/88/431407688.db2.gz RZUJSMXGUFBZAT-MRXNPFEDSA-N -1 0 308.337 3.137 50 30 DGEARM CN(C(=O)c1ccc2[n-]c(=S)oc2c1)c1cccc(C#N)c1 ZINC000118881421 431623105 /nfs/dbraw/zinc/62/31/05/431623105.db2.gz UDHZGCCCTCXPGL-UHFFFAOYSA-N -1 0 309.350 3.265 50 30 DGEARM N#Cc1nc(-c2cccc3ccccc32)oc1NCCC(=O)[O-] ZINC000035671662 431831809 /nfs/dbraw/zinc/83/18/09/431831809.db2.gz NWTSXOQIMRRCBM-UHFFFAOYSA-N -1 0 307.309 3.253 50 30 DGEARM COC(=O)c1ccc(/C=C\C(=O)c2ccc(O)c(OC)c2)cc1 ZINC000096792759 431956592 /nfs/dbraw/zinc/95/65/92/431956592.db2.gz USYMIXNWESGWQU-UITAMQMPSA-N -1 0 312.321 3.084 50 30 DGEARM CSc1cc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)ccn1 ZINC000097048953 431958524 /nfs/dbraw/zinc/95/85/24/431958524.db2.gz JYXVBYBKLGJUKX-LLVKDONJSA-N -1 0 308.366 3.170 50 30 DGEARM COc1ccc(C([O-])=C(C=O)N=Nc2cc(C)cc(C)c2)cc1 ZINC000100338283 431981674 /nfs/dbraw/zinc/98/16/74/431981674.db2.gz CPTAXNAPPKVILT-LVZFUZTISA-N -1 0 310.353 3.162 50 30 DGEARM Cc1nc(Cn2[n-]c(C(C)(C)C)c(CCC#N)c2=O)cs1 ZINC000101811039 431989321 /nfs/dbraw/zinc/98/93/21/431989321.db2.gz ZYISRQHQNGWFNW-UHFFFAOYSA-N -1 0 304.419 3.156 50 30 DGEARM CC(=Nc1ccc(O)c(C)c1)c1c([O-])c2ccccc2n(C)c1=O ZINC000252623906 432384248 /nfs/dbraw/zinc/38/42/48/432384248.db2.gz PBYUEHXXXQOILQ-UHFFFAOYSA-N -1 0 322.364 3.399 50 30 DGEARM CCCCC(=O)[N-]S(=O)(=O)c1ccc(N=NN(C)C)cc1 ZINC000252632667 432384495 /nfs/dbraw/zinc/38/44/95/432384495.db2.gz VWHDBTQMWUGSBH-UHFFFAOYSA-N -1 0 312.395 3.082 50 30 DGEARM N#CCc1ccccc1[N-]S(=O)(=O)c1cccc(Cl)c1F ZINC000193357441 432467833 /nfs/dbraw/zinc/46/78/33/432467833.db2.gz BSMHLANKBMDELI-UHFFFAOYSA-N -1 0 324.764 3.346 50 30 DGEARM N#Cc1c2ccc([O-])cc2oc(=O)c1-c1nc2ccccc2o1 ZINC000004521193 303178708 /nfs/dbraw/zinc/17/87/08/303178708.db2.gz FJBJRHZSCDFLBF-UHFFFAOYSA-N -1 0 304.261 3.178 50 30 DGEARM Cc1ccc(-c2nc(C)c(C(=O)[O-])cc2C#N)c(-n2cccn2)c1 ZINC000534645987 334308169 /nfs/dbraw/zinc/30/81/69/334308169.db2.gz XLAPDKOSHMOHBD-UHFFFAOYSA-N -1 0 318.336 3.121 50 30 DGEARM COc1cc(C=NNc2ccc(Cl)cc2)cc([N+](=O)[O-])c1[O-] ZINC000036046211 521991776 /nfs/dbraw/zinc/99/17/76/521991776.db2.gz CSOMXXDTVVYSPW-LZYBPNLTSA-N -1 0 321.720 3.408 50 30 DGEARM COc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2[O-])cc1 ZINC000032502216 523401993 /nfs/dbraw/zinc/40/19/93/523401993.db2.gz HPFFXHVTINBJOP-BJMVGYQFSA-N -1 0 311.337 3.255 50 30 DGEARM COc1cc(C=NNc2ccc(C)cc2)cc([N+](=O)[O-])c1[O-] ZINC000254622512 658130900 /nfs/dbraw/zinc/13/09/00/658130900.db2.gz BLFSNGPESUHILW-UHFFFAOYSA-N -1 0 301.302 3.063 50 30 DGEARM COc1cc(/C=C/C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000000479905 190614804 /nfs/dbraw/zinc/61/48/04/190614804.db2.gz FKHYAIKLIUUGMD-VQHVLOKHSA-N -1 0 309.321 3.244 50 30 DGEARM CC[C@@H](C)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002772319 180954750 /nfs/dbraw/zinc/95/47/50/180954750.db2.gz OPOUFVDEDCYCJL-SCSAIBSYSA-N -1 0 319.167 3.369 50 30 DGEARM O=C([N-]Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000003156657 180987658 /nfs/dbraw/zinc/98/76/58/180987658.db2.gz JGYHLDPCXQPJCA-UHFFFAOYSA-N -1 0 303.177 3.136 50 30 DGEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc3ccccc23)C(=O)O1 ZINC000003543681 181031845 /nfs/dbraw/zinc/03/18/45/181031845.db2.gz IDZYJCUSNBFVSQ-QZEKMECESA-N -1 0 306.317 3.068 50 30 DGEARM Fc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000003897897 181054292 /nfs/dbraw/zinc/05/42/92/181054292.db2.gz RFIXAJNINOGPMR-GIJQJNRQSA-N -1 0 306.304 3.091 50 30 DGEARM C=CCSC1=N/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)S1 ZINC000004472064 181111594 /nfs/dbraw/zinc/11/15/94/181111594.db2.gz IYOUMDYYNDKYGU-FLIBITNWSA-N -1 0 305.380 3.274 50 30 DGEARM O=C([O-])c1cc(/N=C/c2cccn2-c2ccc(O)cc2)ccc1O ZINC000004738905 181144512 /nfs/dbraw/zinc/14/45/12/181144512.db2.gz JKASDMMHMBFKHN-YBFXNURJSA-N -1 0 322.320 3.337 50 30 DGEARM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000016101586 182034387 /nfs/dbraw/zinc/03/43/87/182034387.db2.gz DQSLDDOUYRJDEP-UHFFFAOYSA-N -1 0 306.774 3.321 50 30 DGEARM O=C([O-])c1ccccc1NN=C1C=C(c2ccccc2)SC1=O ZINC000018153672 182095043 /nfs/dbraw/zinc/09/50/43/182095043.db2.gz UUEMAXZMLSHXEE-RGEXLXHISA-N -1 0 324.361 3.467 50 30 DGEARM Cc1cc(C)nc([N-]N=C2c3cc(Cl)ccc3NC2=O)n1 ZINC000020791254 182247375 /nfs/dbraw/zinc/24/73/75/182247375.db2.gz AKYPDJZKIFIBMB-UHFFFAOYSA-N -1 0 301.737 3.165 50 30 DGEARM [O-]c1c(Br)cc(Br)cc1/C=N/C1CC1 ZINC000006785605 285379787 /nfs/dbraw/zinc/37/97/87/285379787.db2.gz IOVFQGGCRIAERU-WLRTZDKTSA-N -1 0 318.996 3.499 50 30 DGEARM C[C@H](C(=O)[N-]S(=O)(=O)c1cncc(Cl)c1)c1ccccc1 ZINC000097098276 400282799 /nfs/dbraw/zinc/28/27/99/400282799.db2.gz CCICRVIHISYRNJ-JTQLQIEISA-N -1 0 324.789 3.184 50 30 DGEARM Cc1cc(S(=O)(=O)[N-]C(=O)Cc2c(C)cccc2C)c(C)o1 ZINC000097094593 400283211 /nfs/dbraw/zinc/28/32/11/400283211.db2.gz RXBZOTGGMSCDGZ-UHFFFAOYSA-N -1 0 321.398 3.401 50 30 DGEARM COc1ccc(OC)c(C(C)=NNc2ccc(C(=O)[O-])cc2)c1 ZINC000606347245 400901159 /nfs/dbraw/zinc/90/11/59/400901159.db2.gz KGFDFYFXZGMXLF-UHFFFAOYSA-N -1 0 314.341 3.238 50 30 DGEARM Cc1ccc([N+](=O)[O-])cc1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000252462565 401094464 /nfs/dbraw/zinc/09/44/64/401094464.db2.gz UFZGUAJIDXQBGP-UHFFFAOYSA-N -1 0 301.258 3.268 50 30 DGEARM N#CC(=C([O-])c1cccc2c1OCCO2)c1nc2ccccc2o1 ZINC000065652493 401274436 /nfs/dbraw/zinc/27/44/36/401274436.db2.gz POZCCMLIZMXUJG-GFCCVEGCSA-N -1 0 320.304 3.089 50 30 DGEARM Cc1ccc(OCCC[N+]2C(=O)C(=N[O-])c3cccc(C)c32)cc1 ZINC000343516941 229126059 /nfs/dbraw/zinc/12/60/59/229126059.db2.gz MZLFPUPTYSPEEW-UHFFFAOYSA-N -1 0 324.380 3.263 50 30 DGEARM CCOc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1OC ZINC000000935983 431211375 /nfs/dbraw/zinc/21/13/75/431211375.db2.gz MHOQTNFHEOVGCB-RQZCQDPDSA-N -1 0 312.321 3.416 50 30 DGEARM C=CCOc1cc(Br)c(C(=O)[O-])cc1OCC ZINC000002113888 431245785 /nfs/dbraw/zinc/24/57/85/431245785.db2.gz JFRDAOFNMVESRY-UHFFFAOYSA-N -1 0 301.136 3.111 50 30 DGEARM C=CCC(=O)OCCCCCCOc1ccc(C(=O)[O-])cc1 ZINC000002381143 431252281 /nfs/dbraw/zinc/25/22/81/431252281.db2.gz SWKTZNOJDJKBQI-UHFFFAOYSA-N -1 0 306.358 3.443 50 30 DGEARM CCOc1ccc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])cc1 ZINC000003091535 431280160 /nfs/dbraw/zinc/28/01/60/431280160.db2.gz IBSUMVVUQYSNEN-LICLKQGHSA-N -1 0 316.313 3.458 50 30 DGEARM CC1=CC(=NN=C2NC(=O)[C@H](CC(=O)[O-])S2)CC(C)(C)C1 ZINC000004482552 431299524 /nfs/dbraw/zinc/29/95/24/431299524.db2.gz HTROGAJFRPSZMM-XBTXGSBDSA-N -1 0 309.391 3.011 50 30 DGEARM O=C([O-])C[C@@H]1SC(=Nc2cccc(C(F)(F)F)c2)NC1=O ZINC000002826685 431272134 /nfs/dbraw/zinc/27/21/34/431272134.db2.gz XVSSTWNZHSPTGO-QMMMGPOBSA-N -1 0 318.276 3.240 50 30 DGEARM CSc1cccc([N-]S(=O)(=O)c2ccccc2C#N)c1 ZINC000008195571 431385495 /nfs/dbraw/zinc/38/54/95/431385495.db2.gz KNMRVJKZNWAKGD-UHFFFAOYSA-N -1 0 304.396 3.081 50 30 DGEARM C=C(C)COc1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000009822622 431448184 /nfs/dbraw/zinc/44/81/84/431448184.db2.gz CGHFLNWGORAJNY-KGLIPLIRSA-N -1 0 317.385 3.471 50 30 DGEARM CCCc1cc(=O)oc2c(C)c([O-])c(C(=O)/C=C/N(C)C)cc12 ZINC000013683471 431562713 /nfs/dbraw/zinc/56/27/13/431562713.db2.gz MDAVRGVGZOJUEM-BQYQJAHWSA-N -1 0 315.369 3.018 50 30 DGEARM CC1=C(C)C[C@H](C(=O)Nc2sccc2C#N)[C@H](C(=O)[O-])C1 ZINC000017031058 431616175 /nfs/dbraw/zinc/61/61/75/431616175.db2.gz POGWQBTURVPANA-NWDGAFQWSA-N -1 0 304.371 3.005 50 30 DGEARM Cc1cc(C)nc(C(C#N)=C([O-])c2cc(F)c(F)c(F)c2)n1 ZINC000078410993 431666871 /nfs/dbraw/zinc/66/68/71/431666871.db2.gz CNEJCUZSLKXILJ-SNVBAGLBSA-N -1 0 305.259 3.001 50 30 DGEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)cc1Cl ZINC000078612365 431689144 /nfs/dbraw/zinc/68/91/44/431689144.db2.gz KHFOBIGCKGCLOP-SNVBAGLBSA-N -1 0 324.789 3.213 50 30 DGEARM Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C\c1ccccn1 ZINC000038166978 431855370 /nfs/dbraw/zinc/85/53/70/431855370.db2.gz RNTVADCZJPMQAA-ALCCZGGFSA-N -1 0 307.305 3.098 50 30 DGEARM COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccccc1[O-] ZINC000048057091 431918200 /nfs/dbraw/zinc/91/82/00/431918200.db2.gz FLADQPAHTPZATB-CMDGGOBGSA-N -1 0 314.337 3.314 50 30 DGEARM Cc1ccc(OCCCN2C(=O)C(=N[O-])c3cccc(C)c32)cc1 ZINC000252458582 432376196 /nfs/dbraw/zinc/37/61/96/432376196.db2.gz UZMWPSNODZHGJW-UHFFFAOYSA-N -1 0 324.380 3.297 50 30 DGEARM Cc1cccc2c1nc1[n-]c(NN=Cc3cccs3)nnc2-1 ZINC000252621014 432384580 /nfs/dbraw/zinc/38/45/80/432384580.db2.gz MQZYZNFMVMNDAI-UHFFFAOYSA-N -1 0 308.370 3.322 50 30 DGEARM CCSc1cc(C([O-])=C(C#N)c2nc(C)cs2)ccn1 ZINC000097374898 337382651 /nfs/dbraw/zinc/38/26/51/337382651.db2.gz QRNNMITVONIIHY-LLVKDONJSA-N -1 0 303.412 3.449 50 30 DGEARM COc1cc(/C=C/C(=O)c2ccccc2F)cc([N+](=O)[O-])c1[O-] ZINC000034860443 521939524 /nfs/dbraw/zinc/93/95/24/521939524.db2.gz ICPOWOYYVANASZ-VOTSOKGWSA-N -1 0 317.272 3.344 50 30 DGEARM CCCCCC(=O)[N-]S(=O)(=O)c1ccc(C)c(N(C)C)c1 ZINC000096475774 528093285 /nfs/dbraw/zinc/09/32/85/528093285.db2.gz ZJYJOXRQARSVDM-UHFFFAOYSA-N -1 0 312.435 3.287 50 30 DGEARM O=C([O-])c1cc(C(=O)/C=C\c2csc([N+](=O)[O-])c2)cs1 ZINC000098055797 657810258 /nfs/dbraw/zinc/81/02/58/657810258.db2.gz VHBJMTPOJGOJOI-UPHRSURJSA-N -1 0 309.324 3.312 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1c1cc(Cl)cc(Cl)c1 ZINC000076758578 185038655 /nfs/dbraw/zinc/03/86/55/185038655.db2.gz WSLVBTZQLFGVCY-UWVGGRQHSA-N -1 0 308.186 3.013 50 30 DGEARM COc1cccc(/C=C\C(=O)c2ccc(C(=O)[O-])s2)c1OC ZINC000096920048 185391549 /nfs/dbraw/zinc/39/15/49/185391549.db2.gz ZNJKRBHHGIEWJT-SREVYHEPSA-N -1 0 318.350 3.360 50 30 DGEARM CCCc1onc(C)c1C(=O)[N-]S(=O)(=O)[C@H](C)CC(C)C ZINC000095407454 185356092 /nfs/dbraw/zinc/35/60/92/185356092.db2.gz RJRWPYFXFBHYOZ-SNVBAGLBSA-N -1 0 316.423 3.005 50 30 DGEARM Cc1cc[nH]c2nc(C(C#N)=C([O-])c3ccc(C)c(F)c3)nc1-2 ZINC000072296123 191112358 /nfs/dbraw/zinc/11/23/58/191112358.db2.gz RGBNSWOBAKMMAD-GFCCVEGCSA-N -1 0 308.316 3.204 50 30 DGEARM Cc1sc(NC(=O)c2ccccc2C(=O)[O-])c(C#N)c1C ZINC000000061869 180680579 /nfs/dbraw/zinc/68/05/79/180680579.db2.gz KDDSFSOYTBBKRM-UHFFFAOYSA-N -1 0 300.339 3.187 50 30 DGEARM COc1ccc(/C=C/C(=O)C(C(=O)[O-])=C2SCCS2)cc1 ZINC000001086413 180846079 /nfs/dbraw/zinc/84/60/79/180846079.db2.gz CIGHLURBFNHDGV-QPJJXVBHSA-N -1 0 322.407 3.054 50 30 DGEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2ccc(Cl)s2)C1 ZINC000091594847 193077858 /nfs/dbraw/zinc/07/78/58/193077858.db2.gz QCWHFQUGFZXKBP-CQSZACIVSA-N -1 0 313.806 3.285 50 30 DGEARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000016101427 182034234 /nfs/dbraw/zinc/03/42/34/182034234.db2.gz TWGCMVBZAAESNR-UHFFFAOYSA-N -1 0 322.773 3.021 50 30 DGEARM COc1ccc(-c2nc(Nc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000040544155 183099168 /nfs/dbraw/zinc/09/91/68/183099168.db2.gz TUIKZFVKFYIXDZ-UHFFFAOYSA-N -1 0 318.336 3.061 50 30 DGEARM CC(C)Oc1ccc(C#N)cc1NC(=O)CC(C)(C)CC(=O)[O-] ZINC000058214768 184089315 /nfs/dbraw/zinc/08/93/15/184089315.db2.gz KTOBRMDPSPSWGT-UHFFFAOYSA-N -1 0 318.373 3.175 50 30 DGEARM O=C([O-])CCOc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 ZINC000058264229 184095349 /nfs/dbraw/zinc/09/53/49/184095349.db2.gz PMLNYKJLSJXTLT-UHFFFAOYSA-N -1 0 322.316 3.003 50 30 DGEARM C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)[O-])cc1 ZINC000002573389 257266184 /nfs/dbraw/zinc/26/61/84/257266184.db2.gz KAGIRXVDTGQWKF-UHFFFAOYSA-N -1 0 306.358 3.443 50 30 DGEARM C[C@H](C(=O)[N-]S(=O)(=O)c1ccc(Cl)cn1)c1ccccc1 ZINC000097098257 400283604 /nfs/dbraw/zinc/28/36/04/400283604.db2.gz KVLRVYHAHGMALL-JTQLQIEISA-N -1 0 324.789 3.184 50 30 DGEARM COc1ccc([C@@H]2C[C@H]2C(=O)C(C#N)=C([O-])c2ccoc2C)cc1 ZINC000229401135 228613791 /nfs/dbraw/zinc/61/37/91/228613791.db2.gz VTFQNYBOXXEANJ-BBWFWOEESA-N -1 0 323.348 3.292 50 30 DGEARM CCCCCCCc1c(O)n(-c2ccccc2)c(=S)[n-]c1=O ZINC000002689947 431263471 /nfs/dbraw/zinc/26/34/71/431263471.db2.gz ZSXZZWYHIBKTNV-AWEZNQCLSA-N -1 0 318.442 3.411 50 30 DGEARM Cc1c(C=Cc2ccc(C(F)(F)F)cc2)n[n-]c(=O)c1C#N ZINC000007123592 431335063 /nfs/dbraw/zinc/33/50/63/431335063.db2.gz DPOVOMFCFQSSES-QPJJXVBHSA-N -1 0 305.259 3.139 50 30 DGEARM C=CCn1c(=O)c2c([n-]c1=S)sc1c2CC(C)(C)[N@H+](C)C1 ZINC000020840828 431626315 /nfs/dbraw/zinc/62/63/15/431626315.db2.gz NDDUBLGQKFFMCH-UHFFFAOYSA-N -1 0 321.471 3.073 50 30 DGEARM C[C@@H](Oc1ccc(Oc2ccc(C#N)cc2F)cc1)C(=O)[O-] ZINC000034473562 431819038 /nfs/dbraw/zinc/81/90/38/431819038.db2.gz ROBSGBGTWRRYSK-SNVBAGLBSA-N -1 0 301.273 3.342 50 30 DGEARM CCCc1ccc(S(=O)(=O)[N-]C(=O)CCSCC)cc1 ZINC000048518795 431927773 /nfs/dbraw/zinc/92/77/73/431927773.db2.gz ILFLJQSLFQIEOH-UHFFFAOYSA-N -1 0 315.460 3.428 50 30 DGEARM COc1cc(/C=C2/Cc3ccccc3C2=O)c([N+](=O)[O-])cc1O ZINC000096930329 431956201 /nfs/dbraw/zinc/95/62/01/431956201.db2.gz WIGGXKSDMYAGFT-GHXNOFRVSA-N -1 0 311.293 3.131 50 30 DGEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccccc1 ZINC000101231819 431983905 /nfs/dbraw/zinc/98/39/05/431983905.db2.gz RGZUXFMWNFGHEO-HVESIFNPSA-N -1 0 319.360 3.294 50 30 DGEARM COc1ccc(OC)c(N=Cc2cc([N+](=O)[O-])cc(C)c2[O-])c1 ZINC000252626566 432385041 /nfs/dbraw/zinc/38/50/41/432385041.db2.gz RBGRANQXDHFLGL-UHFFFAOYSA-N -1 0 316.313 3.377 50 30 DGEARM Cc1cccc2cc(C=NNc3ccc(C(=O)[O-])cc3)c(=O)[nH]c12 ZINC000009291398 302069208 /nfs/dbraw/zinc/06/92/08/302069208.db2.gz SXQPBLBDQKWFFO-VXLYETTFSA-N -1 0 321.336 3.393 50 30 DGEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(Cl)cc1 ZINC000103503811 303165860 /nfs/dbraw/zinc/16/58/60/303165860.db2.gz QRTQLGWXGZVBGW-AWEZNQCLSA-N -1 0 304.777 3.111 50 30 DGEARM COc1ccc(N=C(CC(=O)c2ccc(C)cc2)C(=O)[O-])cc1 ZINC000032933585 524376699 /nfs/dbraw/zinc/37/66/99/524376699.db2.gz LUMALXCSHXOCJM-LFIBNONCSA-N -1 0 311.337 3.267 50 30 biogenic DGEARM COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2[O-])c(OC)c1 ZINC000059462403 545703087 /nfs/dbraw/zinc/70/30/87/545703087.db2.gz DAIGCQUZWSINQC-CXUHLZMHSA-N -1 0 302.286 3.068 50 30 DGEARM Cc1cc2ccccc2n1CC(=O)[N-]S(=O)(=O)C1CCCC1 ZINC000086054349 545799651 /nfs/dbraw/zinc/79/96/51/545799651.db2.gz OZSKCWZRWCKNLE-UHFFFAOYSA-N -1 0 320.414 3.179 50 30 DGEARM COc1cc(/C=N/O)ccc1OC(=O)c1ccccc1Cl ZINC000220978632 546266130 /nfs/dbraw/zinc/26/61/30/546266130.db2.gz NMPQVWGHAJWKLW-RQZCQDPDSA-N -1 0 305.717 3.376 50 30 DGEARM N#Cc1csc(/C=C\C(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000749591219 575666996 /nfs/dbraw/zinc/66/69/96/575666996.db2.gz RVHJFAUEXBHILW-RQOWECAXSA-N -1 0 300.295 3.130 50 30 DGEARM COc1ccc(/C=C\c2ncc(/C=C/C(=O)[O-])s2)cc1C#N ZINC000104266919 627417900 /nfs/dbraw/zinc/41/79/00/627417900.db2.gz RPACFBIGGIUNSX-UCZKPGLMSA-N -1 0 312.350 3.292 50 30 DGEARM O=[N+]([O-])c1ccc([O-])c(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000254449433 658097493 /nfs/dbraw/zinc/09/74/93/658097493.db2.gz NOFFSRRCQHABEJ-UHFFFAOYSA-N -1 0 314.326 3.356 50 30 DGEARM C=CCN(Cc1ccsc1)C(=O)c1c(C)[nH]c(C(=O)[O-])c1C ZINC001506410595 1186224665 /nfs/dbraw/zinc/22/46/65/1186224665.db2.gz MOATWUQTGPKRSL-UHFFFAOYSA-N -1 0 318.398 3.220 50 30 DGEARM CC(=CC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1)C(C)(C)C ZINC000076759139 185039328 /nfs/dbraw/zinc/03/93/28/185039328.db2.gz QGCJKTRCXNADGG-PKNBQFBNSA-N -1 0 306.387 3.196 50 30 DGEARM COc1cc(/C=C\C(=O)c2ccc(C(=O)[O-])s2)cc(OC)c1 ZINC000096920056 185391412 /nfs/dbraw/zinc/39/14/12/185391412.db2.gz IARWJOKKSKLKIQ-ARJAWSKDSA-N -1 0 318.350 3.360 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl ZINC000095393155 185352172 /nfs/dbraw/zinc/35/21/72/185352172.db2.gz CQTFYATWNJXGEH-IUCAKERBSA-N -1 0 308.186 3.013 50 30 DGEARM CCn1c(C=NNc2ccc(C(=O)[O-])cc2)nc2ccccc21 ZINC000003902104 181055104 /nfs/dbraw/zinc/05/51/04/181055104.db2.gz FLHKFUVOYSTEDS-WOJGMQOQSA-N -1 0 308.341 3.200 50 30 DGEARM N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)[O-] ZINC000005589180 181261122 /nfs/dbraw/zinc/26/11/22/181261122.db2.gz BCIGITMPKJQGJB-UHFFFAOYSA-N -1 0 304.758 3.450 50 30 DGEARM CCCOc1ccccc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000016100749 182034272 /nfs/dbraw/zinc/03/42/72/182034272.db2.gz UULWFORLAYQGFN-UHFFFAOYSA-N -1 0 316.382 3.148 50 30 DGEARM CC(C)c1ccc([N-]S(=O)(=O)c2ccccc2C#N)cc1 ZINC000003458873 276054900 /nfs/dbraw/zinc/05/49/00/276054900.db2.gz SKBHGVOAYZQKJB-UHFFFAOYSA-N -1 0 300.383 3.482 50 30 DGEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(C)cc2O)c1[O-] ZINC000000243482 431154968 /nfs/dbraw/zinc/15/49/68/431154968.db2.gz QBBXXPGCMUMWIO-RQZCQDPDSA-N -1 0 316.313 3.464 50 30 DGEARM N#Cc1ccc(Oc2ccc(NC(=O)CCC(=O)[O-])cc2)cc1 ZINC000000271476 431155919 /nfs/dbraw/zinc/15/59/19/431155919.db2.gz BOOQKWPAZAOIDV-UHFFFAOYSA-N -1 0 310.309 3.154 50 30 DGEARM CCSc1ccc(C([O-])=C(C#N)c2nc(C)cs2)cn1 ZINC000070031137 431235566 /nfs/dbraw/zinc/23/55/66/431235566.db2.gz OAJCIPDABRWWEV-NSHDSACASA-N -1 0 303.412 3.449 50 30 DGEARM CCCCCCCOc1ccc(C(=O)N[C@H](C)C(=O)[O-])cc1 ZINC000002309518 431249516 /nfs/dbraw/zinc/24/95/16/431249516.db2.gz FFHNDNYGFVSKNK-CYBMUJFWSA-N -1 0 307.390 3.239 50 30 DGEARM C=CCc1c(C)nc2c(-c3ccc(OC)cc3)c(C)[n-]n2c1=O ZINC000009935346 431450024 /nfs/dbraw/zinc/45/00/24/431450024.db2.gz CMWRAZGFJVTYDX-UHFFFAOYSA-N -1 0 309.369 3.044 50 30 DGEARM C=CCc1c(C)nc(Nc2nc(C)c3ccc(C)cc3n2)[nH]c1=O ZINC000009288045 431428521 /nfs/dbraw/zinc/42/85/21/431428521.db2.gz FRZFJNARWQQUKZ-UHFFFAOYSA-N -1 0 321.384 3.110 50 30 DGEARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1N=Nc1ccccc1C#N ZINC000013941746 431572076 /nfs/dbraw/zinc/57/20/76/431572076.db2.gz GXXCTPUYKMGQEF-FXBPSFAMSA-N -1 0 317.352 3.057 50 30 DGEARM COc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1CC(=O)[O-] ZINC000014179603 431581446 /nfs/dbraw/zinc/58/14/46/431581446.db2.gz JMGGIIYHHGVBGY-FNORWQNLSA-N -1 0 321.332 3.090 50 30 DGEARM N#Cc1nc(Cc2cccc3ccccc32)oc1NCCC(=O)[O-] ZINC000035671659 431831817 /nfs/dbraw/zinc/83/18/17/431831817.db2.gz JAOWSEYBNBMBLP-UHFFFAOYSA-N -1 0 321.336 3.177 50 30 DGEARM C=CCN(CC#Cc1ccccc1)Cc1ccc(O)c(C(=O)[O-])c1 ZINC000055120588 431977315 /nfs/dbraw/zinc/97/73/15/431977315.db2.gz QOZWEKRIJHNJJP-UHFFFAOYSA-N -1 0 321.376 3.130 50 30 DGEARM N#CC(=C([O-])c1ccc2c(c1)COC2)c1nc2ccccc2o1 ZINC000050206460 431947702 /nfs/dbraw/zinc/94/77/02/431947702.db2.gz SDJOAUDTOQPCHR-AWEZNQCLSA-N -1 0 304.305 3.348 50 30 DGEARM CC(=O)N(C1=C([O-])c2ccccc2C(=O)C1=O)C1CCCCC1 ZINC000100436384 431981959 /nfs/dbraw/zinc/98/19/59/431981959.db2.gz HIMGWSNRHDYYFX-UHFFFAOYSA-N -1 0 313.353 3.016 50 30 DGEARM CCOc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1 ZINC000100560893 431982137 /nfs/dbraw/zinc/98/21/37/431982137.db2.gz ICPKNPFXZCJDAK-RVDMUPIBSA-N -1 0 309.321 3.183 50 30 DGEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(F)c(F)c1 ZINC000100642459 431982634 /nfs/dbraw/zinc/98/26/34/431982634.db2.gz QHXFUBQXLZTECP-FLIBITNWSA-N -1 0 301.248 3.063 50 30 DGEARM CCc1ccc(O)c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])c1 ZINC000102417407 431994024 /nfs/dbraw/zinc/99/40/24/431994024.db2.gz YZOKBMCMBZGNHX-RQZCQDPDSA-N -1 0 316.313 3.328 50 30 DGEARM Cc1ccoc1C([O-])=C(C#N)C(=O)[C@H](C)Cc1ccccc1F ZINC000102740662 431997801 /nfs/dbraw/zinc/99/78/01/431997801.db2.gz YUZHHSIXHGEMSV-TZMCWYRMSA-N -1 0 313.328 3.498 50 30 DGEARM Cc1cccc(NC=C2C(=O)c3ccccc3C2=O)c1C(=O)[O-] ZINC000002561824 302004435 /nfs/dbraw/zinc/00/44/35/302004435.db2.gz FSMZNJRBOLHMCQ-UHFFFAOYSA-N -1 0 307.305 3.068 50 30 DGEARM CC(C)COC(=O)N=c1[n-]nc(COc2ccccc2)s1 ZINC000000322777 519750002 /nfs/dbraw/zinc/75/00/02/519750002.db2.gz DOVFTDZHQFCRHU-UHFFFAOYSA-N -1 0 307.375 3.335 50 30 aggregator DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)COc2ccccc2C)cc1 ZINC000000352100 525483784 /nfs/dbraw/zinc/48/37/84/525483784.db2.gz HYBMRYFWYKYGLW-UHFFFAOYSA-N -1 0 319.382 3.028 50 30 DGEARM O=c1oc2ccccc2c([O-])c1/C=N/c1nc2ccccc2o1 ZINC000828414771 627546856 /nfs/dbraw/zinc/54/68/56/627546856.db2.gz GPWGOAIRZLIRNU-GIJQJNRQSA-N -1 0 306.277 3.390 50 30 DGEARM O=C(/C=C/c1cc([O-])ccc1[N+](=O)[O-])c1ccc(F)c(F)c1 ZINC000079046601 655558111 /nfs/dbraw/zinc/55/81/11/655558111.db2.gz ONXGDGCUZJXBPM-QHHAFSJGSA-N -1 0 305.236 3.475 50 30 DGEARM O=C([O-])COc1ccc(C(=O)/C=C\c2ccc(F)c(F)c2)cc1 ZINC000097993462 657701490 /nfs/dbraw/zinc/70/14/90/657701490.db2.gz INZKTZDXLSPCJW-WAPJZHGLSA-N -1 0 318.275 3.324 50 30 DGEARM CC(=CC(=O)[N-]S(=O)(=O)Cc1ccccc1C#N)C(C)(C)C ZINC000096441806 658700832 /nfs/dbraw/zinc/70/08/32/658700832.db2.gz YDCLAVCFMGCTJA-XFXZXTDPSA-N -1 0 320.414 3.337 50 30 DGEARM Cc1csc(C(C#N)=C([O-])C=Cc2ccc(Cl)nc2)n1 ZINC000089492515 659692392 /nfs/dbraw/zinc/69/23/92/659692392.db2.gz LKNHHAFPHHVBGO-FWEMWIAWSA-N -1 0 303.774 3.390 50 30 DGEARM COc1ccc(/C=C\C(=O)c2ccc(C(=O)[O-])s2)cc1OC ZINC000096920052 185391378 /nfs/dbraw/zinc/39/13/78/185391378.db2.gz PKOKNHUQUUUTIJ-HYXAFXHYSA-N -1 0 318.350 3.360 50 30 DGEARM CS(=O)(=O)[N-]C(=O)CCCc1cc(Cl)sc1Cl ZINC000088799990 185266022 /nfs/dbraw/zinc/26/60/22/185266022.db2.gz KDECFSLKTOEKKW-UHFFFAOYSA-N -1 0 316.231 3.294 50 30 DGEARM N#Cc1c(N)nc(-c2cccc(C(=O)[O-])c2)cc1-c1ccoc1 ZINC000072133240 191044987 /nfs/dbraw/zinc/04/49/87/191044987.db2.gz UAAHIWCDMRAQIB-UHFFFAOYSA-N -1 0 305.293 3.161 50 30 DGEARM CCOc1ccc(C#N)cc1NC(=O)CC(CC)(CC)C(=O)[O-] ZINC000067456723 432031148 /nfs/dbraw/zinc/03/11/48/432031148.db2.gz QGJMAZYCSPGGNA-UHFFFAOYSA-N -1 0 318.373 3.177 50 30 DGEARM COc1cc([O-])c(C(=O)/C=C/c2ccccc2O)c(OC)c1 ZINC000004252555 181088376 /nfs/dbraw/zinc/08/83/76/181088376.db2.gz ONIYXBSQSPCBOF-BQYQJAHWSA-N -1 0 300.310 3.011 50 30 DGEARM CC[C@H](C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000004300006 181094668 /nfs/dbraw/zinc/09/46/68/181094668.db2.gz KXKHISOMWOIGDU-CKLBDGOISA-N -1 0 320.245 3.296 50 30 DGEARM Fc1ccccc1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000004737949 181144351 /nfs/dbraw/zinc/14/43/51/181144351.db2.gz GYHDQJHKFPWARZ-GIJQJNRQSA-N -1 0 306.304 3.091 50 30 DGEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1ccc2c(c1)OCO2 ZINC000006557718 181355361 /nfs/dbraw/zinc/35/53/61/181355361.db2.gz WHHSBAJTNIGTMZ-RQZCQDPDSA-N -1 0 324.365 3.219 50 30 DGEARM N#CCc1ccccc1C#Cc1ccc(CCC(=O)[O-])c(F)c1 ZINC000095930190 193450533 /nfs/dbraw/zinc/45/05/33/193450533.db2.gz KIZUBVPJNPVIIN-UHFFFAOYSA-N -1 0 307.324 3.309 50 30 in-vitro DGEARM CCCCC(=O)[N-]S(=O)(=O)c1ccc(N=NN(C)C)cc1 ZINC000012726085 181790592 /nfs/dbraw/zinc/79/05/92/181790592.db2.gz VWHDBTQMWUGSBH-JQIJEIRASA-N -1 0 312.395 3.082 50 30 DGEARM O=C([O-])c1ccc(NN=C2C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000007890735 304245663 /nfs/dbraw/zinc/24/56/63/304245663.db2.gz NKLKTDROUMLWEK-UHFFFAOYSA-N -1 0 315.716 3.456 50 30 DGEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1cccc(Cl)c1 ZINC000103503812 226895574 /nfs/dbraw/zinc/89/55/74/226895574.db2.gz GSLLVGKFUWUIAU-CQSZACIVSA-N -1 0 304.777 3.111 50 30 DGEARM CC(=O)Nc1ccc(/N=C/C(Cl)=C(/Cl)C(=O)[O-])cc1 ZINC000004795290 278189830 /nfs/dbraw/zinc/18/98/30/278189830.db2.gz WBVPHMFEVDRKNN-KNGITSSASA-N -1 0 301.129 3.121 50 30 DGEARM CCC(=O)[N-]S(=O)(=O)c1ccc(N=NN(CC)CC)cc1 ZINC000000306353 431162627 /nfs/dbraw/zinc/16/26/27/431162627.db2.gz HTXYFZXIWBPFJT-JQIJEIRASA-N -1 0 312.395 3.082 50 30 DGEARM CN(C)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1 ZINC000001303900 431220461 /nfs/dbraw/zinc/22/04/61/431220461.db2.gz PVLZPIQPBRKGGB-MHWRWJLKSA-N -1 0 313.386 3.149 50 30 DGEARM O=C([O-])C[C@H]1SC(=Nc2cccc(C(F)(F)F)c2)NC1=O ZINC000002826683 431271905 /nfs/dbraw/zinc/27/19/05/431271905.db2.gz XVSSTWNZHSPTGO-MRVPVSSYSA-N -1 0 318.276 3.240 50 30 DGEARM Cc1c(C=Cc2cccc(C(F)(F)F)c2)n[n-]c(=O)c1C#N ZINC000007123645 431336542 /nfs/dbraw/zinc/33/65/42/431336542.db2.gz HKNQQPWCCXFCGE-AATRIKPKSA-N -1 0 305.259 3.139 50 30 DGEARM Cc1nn(CCC#N)c2nc(-c3ccc(F)cc3)cc(C(=O)[O-])c12 ZINC000007777827 431362279 /nfs/dbraw/zinc/36/22/79/431362279.db2.gz PNTQERITUDJXLY-UHFFFAOYSA-N -1 0 324.315 3.158 50 30 DGEARM O=[N+]([O-])c1cccc(C=NN=c2[nH]c3ccccc3s2)c1[O-] ZINC000015223159 431604461 /nfs/dbraw/zinc/60/44/61/431604461.db2.gz OLWXICCVUSOLMJ-OVCLIPMQSA-N -1 0 314.326 3.356 50 30 DGEARM CC(C)S(=O)(=O)[N-]C(=O)C[C@@H](c1ccccc1)C(F)(F)F ZINC000078411407 431666891 /nfs/dbraw/zinc/66/68/91/431666891.db2.gz DJFLBWZXVATDCD-NSHDSACASA-N -1 0 323.336 3.417 50 30 DGEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CC=CCC2)cc1Cl ZINC000078612363 431688932 /nfs/dbraw/zinc/68/89/32/431688932.db2.gz KHFOBIGCKGCLOP-JTQLQIEISA-N -1 0 324.789 3.213 50 30 DGEARM C=CCN(Cc1cccc(OC)c1)C(=O)c1c([O-])cccc1F ZINC000055255503 431978891 /nfs/dbraw/zinc/97/88/91/431978891.db2.gz IKZDDDKRUONSFI-UHFFFAOYSA-N -1 0 315.344 3.368 50 30 DGEARM CCCS(=O)(=O)[N-]C(=O)C=Cc1cnc(C(C)(C)C)s1 ZINC000096442338 431949999 /nfs/dbraw/zinc/94/99/99/431949999.db2.gz NQEAPTOFBLMIHE-VOTSOKGWSA-N -1 0 316.448 3.150 50 30 DGEARM Cc1cc(C)c(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)c(C)c1 ZINC000097104033 431960995 /nfs/dbraw/zinc/96/09/95/431960995.db2.gz ZFDJGDCLEBTXND-UHFFFAOYSA-N -1 0 323.336 3.003 50 30 DGEARM N#CC(=C([O-])c1ncccc1C(F)(F)F)c1ccc(F)cn1 ZINC000097113068 431961990 /nfs/dbraw/zinc/96/19/90/431961990.db2.gz VQHRDLALXRVTGF-VIFPVBQESA-N -1 0 309.222 3.125 50 30 DGEARM O=C(C=C([O-])c1ccc(Cl)cc1)C(=O)Nc1nccs1 ZINC000100330974 431981759 /nfs/dbraw/zinc/98/17/59/431981759.db2.gz ZFLGTHCQGZOKJN-XFFZJAGNSA-N -1 0 308.746 3.060 50 30 DGEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc2ncccc2c1 ZINC000100642465 431982590 /nfs/dbraw/zinc/98/25/90/431982590.db2.gz FFNCISKEQZFEPB-PTNGSMBKSA-N -1 0 316.316 3.333 50 30 DGEARM C=CCc1c(C)nc2c(-c3ccccc3OC)c(C)[n-]n2c1=O ZINC000101328616 431983875 /nfs/dbraw/zinc/98/38/75/431983875.db2.gz LZTGQQOJRAHXQE-UHFFFAOYSA-N -1 0 309.369 3.456 50 30 DGEARM Cc1ccoc1C([O-])=C(C#N)C(=O)[C@@H](C)Cc1ccccc1F ZINC000102740657 431997588 /nfs/dbraw/zinc/99/75/88/431997588.db2.gz YUZHHSIXHGEMSV-JSGCOSHPSA-N -1 0 313.328 3.498 50 30 DGEARM COc1cc(Cl)cc(C=NNc2ccc(C(=O)[O-])cc2)c1O ZINC000252629122 432384028 /nfs/dbraw/zinc/38/40/28/432384028.db2.gz TYXSVEVXYYFHTJ-UHFFFAOYSA-N -1 0 320.732 3.198 50 30 DGEARM COc1cc(C=NNc2ccc(Cl)cc2)cc([N+](=O)[O-])c1[O-] ZINC000252597549 432384755 /nfs/dbraw/zinc/38/47/55/432384755.db2.gz CSOMXXDTVVYSPW-UHFFFAOYSA-N -1 0 321.720 3.408 50 30 DGEARM C[C@H](Oc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1)C(=O)[O-] ZINC000013361765 525929257 /nfs/dbraw/zinc/92/92/57/525929257.db2.gz DBWFWCINTQLYLI-DJTWPOEFSA-N -1 0 312.321 3.140 50 30 DGEARM CC(C)c1csc(C(C#N)=C([O-])c2cn(C(C)(C)C)nn2)n1 ZINC000192242139 528241914 /nfs/dbraw/zinc/24/19/14/528241914.db2.gz XVGZQTZTCHEDJB-SNVBAGLBSA-N -1 0 317.418 3.103 50 30 DGEARM COc1cc(/C=C\C(=O)c2occc2C)cc([N+](=O)[O-])c1[O-] ZINC000769784194 622559919 /nfs/dbraw/zinc/55/99/19/622559919.db2.gz PWLZQRCLQZZYAE-ARJAWSKDSA-N -1 0 303.270 3.107 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl ZINC000078984534 185140239 /nfs/dbraw/zinc/14/02/39/185140239.db2.gz DQIMKBACIZSZKR-HTQZYQBOSA-N -1 0 308.186 3.013 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl ZINC000078984541 185140417 /nfs/dbraw/zinc/14/04/17/185140417.db2.gz DQIMKBACIZSZKR-SFYZADRCSA-N -1 0 308.186 3.013 50 30 DGEARM O=C([O-])c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000004030996 181064956 /nfs/dbraw/zinc/06/49/56/181064956.db2.gz MQJLFZGKJALFIA-XVNBXDOJSA-N -1 0 310.305 3.052 50 30 DGEARM CC(=NNc1nnc2c3ccccc3nc-2[n-]1)c1cccs1 ZINC000004577686 181126939 /nfs/dbraw/zinc/12/69/39/181126939.db2.gz ZDQWQRLWHPYAEW-GIJQJNRQSA-N -1 0 308.370 3.404 50 30 DGEARM O=C([O-])C(=O)/C(=C\c1ccsc1)c1ccc2ccccc2n1 ZINC000005692943 181273324 /nfs/dbraw/zinc/27/33/24/181273324.db2.gz XEIOVMVRJOZNBF-LCYFTJDESA-N -1 0 309.346 3.491 50 30 DGEARM COc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])c(OC)c1 ZINC000020229009 182199194 /nfs/dbraw/zinc/19/91/94/182199194.db2.gz VZIXHYIETVRKMI-CXUHLZMHSA-N -1 0 302.286 3.068 50 30 DGEARM CC(=NNc1ccc(F)cc1)/C(=N/[O-])C(=O)Nc1ccccc1 ZINC000100066958 257272424 /nfs/dbraw/zinc/27/24/24/257272424.db2.gz REXYTEOQIUBJNM-JUYTWUFESA-N -1 0 314.320 3.082 50 30 DGEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(F)cc1Cl ZINC000103503901 226896129 /nfs/dbraw/zinc/89/61/29/226896129.db2.gz BVIUIHVFWQXYFZ-ZDUSSCGKSA-N -1 0 322.767 3.250 50 30 DGEARM C=CCn1c(=O)c2c3c(sc2[n-]c1=S)COC(C)(C)C3 ZINC000000477623 277892715 /nfs/dbraw/zinc/89/27/15/277892715.db2.gz UENJTTGHHLSHLV-UHFFFAOYSA-N -1 0 308.428 3.158 50 30 DGEARM CC(C)(C)C(=O)C(C#N)=C([O-])c1ccc(Br)cc1 ZINC000103502270 278294875 /nfs/dbraw/zinc/29/48/75/278294875.db2.gz KVUUMUASRLOHIN-NSHDSACASA-N -1 0 308.175 3.387 50 30 DGEARM COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1OC ZINC000000058801 431117902 /nfs/dbraw/zinc/11/79/02/431117902.db2.gz OUYHLFIDNQNDIU-CXUHLZMHSA-N -1 0 302.286 3.068 50 30 DGEARM CCOC(=O)/C(=N/[O-])C1=N[C@]2(C)CCCC[C@@H]2c2ccccc21 ZINC000000141474 431133133 /nfs/dbraw/zinc/13/31/33/431133133.db2.gz BFADVJOJDVBMSX-PIRJUPAGSA-N -1 0 314.385 3.299 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C#N)cc1Cl ZINC000000155046 431136321 /nfs/dbraw/zinc/13/63/21/431136321.db2.gz YWQZPJHFHSMLKO-UHFFFAOYSA-N -1 0 306.774 3.321 50 30 DGEARM CCc1c(C)sc([N-]S(=O)(=O)c2ccccc2)c1C#N ZINC000000253702 431154751 /nfs/dbraw/zinc/15/47/51/431154751.db2.gz BNXUBKXVYZSHOJ-UHFFFAOYSA-N -1 0 306.412 3.291 50 30 DGEARM COc1ccc(C/N=C/c2c3ccccc3[nH]c2C(=O)[O-])cc1 ZINC000003030613 431281206 /nfs/dbraw/zinc/28/12/06/431281206.db2.gz ZHDRZEUGDVUETP-YBFXNURJSA-N -1 0 308.337 3.494 50 30 DGEARM Cc1c(C#N)c(=O)[n-]nc1C=Cc1ccc(N2CCCCC2)cc1 ZINC000007324997 431342074 /nfs/dbraw/zinc/34/20/74/431342074.db2.gz ADHYIJBYRPVCBX-JXMROGBWSA-N -1 0 320.396 3.111 50 30 DGEARM N#Cc1ccccc1NC(=O)c1c[n-]c2ccc(F)cc2c1=O ZINC000012391168 431507182 /nfs/dbraw/zinc/50/71/82/431507182.db2.gz SXNGXECGCHHWBY-UHFFFAOYSA-N -1 0 307.284 3.203 50 30 DGEARM CCCCCS(=O)(=O)[N-]C(=O)C1(c2cccc(C#N)c2)CC1 ZINC000095430549 431924689 /nfs/dbraw/zinc/92/46/89/431924689.db2.gz VAMRAHPFAYJMLB-UHFFFAOYSA-N -1 0 320.414 3.066 50 30 DGEARM O=C([O-])CCOc1ccc(/C=C2\Cc3ccccc3C2=O)cc1 ZINC000046850479 431901243 /nfs/dbraw/zinc/90/12/43/431901243.db2.gz FZMCVRJQJMIRGA-RVDMUPIBSA-N -1 0 308.333 3.363 50 30 DGEARM N#CC(=C([O-])c1ncccc1C(F)(F)F)c1ccc(F)cn1 ZINC000097113069 431962028 /nfs/dbraw/zinc/96/20/28/431962028.db2.gz VQHRDLALXRVTGF-SECBINFHSA-N -1 0 309.222 3.125 50 30 DGEARM O=CC(N=Nc1ccc(F)cc1)=C([O-])c1ccc(Cl)cc1 ZINC000100417185 431981518 /nfs/dbraw/zinc/98/15/18/431981518.db2.gz HKDRBBBOXNDUNX-XMHGGMMESA-N -1 0 304.708 3.329 50 30 DGEARM [O-]/N=C(\c1cccnc1)c1ncc(C(F)(F)F)cc1Cl ZINC000100467605 431982197 /nfs/dbraw/zinc/98/21/97/431982197.db2.gz REXRWQJYWXQKLG-VXLYETTFSA-N -1 0 301.655 3.375 50 30 DGEARM O=[N+]([O-])c1cc(C=NN=c2[nH]c3ccccc3s2)ccc1[O-] ZINC000252606077 432384255 /nfs/dbraw/zinc/38/42/55/432384255.db2.gz GPEVFWSTIKKLTH-UHFFFAOYSA-N -1 0 314.326 3.356 50 30 DGEARM N#Cc1ccc(C2=CCN(C(=O)c3c([O-])cccc3F)CC2)cc1 ZINC000390835836 434371473 /nfs/dbraw/zinc/37/14/73/434371473.db2.gz ZKEXIVZOGOLKEZ-UHFFFAOYSA-N -1 0 322.339 3.332 50 30 DGEARM CC(C)(C)CS(=O)(=O)[N-]C(=O)CCc1ccc(F)cc1 ZINC000079037053 518671288 /nfs/dbraw/zinc/67/12/88/518671288.db2.gz BGAQYOTVNXMLKA-UHFFFAOYSA-N -1 0 301.383 3.091 50 30 DGEARM C=CCSc1ccccc1[N-]S(=O)(=O)c1c(C)noc1C ZINC000007709680 519080084 /nfs/dbraw/zinc/08/00/84/519080084.db2.gz DJAYNOPWIMAZBM-UHFFFAOYSA-N -1 0 324.427 3.370 50 30 DGEARM CC[C@@H](C(C)C)S(=O)(=O)[N-]C(=O)CCc1ccc(C)o1 ZINC000095406066 521894522 /nfs/dbraw/zinc/89/45/22/521894522.db2.gz HPZTXZULWCKXLD-ZDUSSCGKSA-N -1 0 301.408 3.242 50 30 DGEARM Cc1cc(N(C)/N=C/c2cccnc2)nc(-c2ccccc2[O-])n1 ZINC000004713187 525012073 /nfs/dbraw/zinc/01/20/73/525012073.db2.gz ZPUVFQMGEUEERY-UDWIEESQSA-N -1 0 319.368 3.023 50 30 DGEARM O=C([O-])c1cccc(/C=C2\S/C(=N/c3ccccc3)NC2=O)c1 ZINC000033291506 526387002 /nfs/dbraw/zinc/38/70/02/526387002.db2.gz NNVAOVDCHOUXNN-UVTDQMKNSA-N -1 0 324.361 3.276 50 30 DGEARM C[C@H](Oc1ccc(C(=O)/C=C/c2ccsc2)cc1)C(=O)[O-] ZINC000016390654 618742357 /nfs/dbraw/zinc/74/23/57/618742357.db2.gz VMTNMAMKGVBLLH-FOKSMMDQSA-N -1 0 302.351 3.496 50 30 DGEARM CC(=O)Nc1cccc(C(C)=NNc2cccc(C(=O)[O-])c2)c1 ZINC000254592220 658131201 /nfs/dbraw/zinc/13/12/01/658131201.db2.gz KJTSRKVLUCMEOL-UHFFFAOYSA-N -1 0 311.341 3.179 50 30 DGEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(C(C)(C)C)cc2)C(=O)O1 ZINC000033477522 660135051 /nfs/dbraw/zinc/13/50/51/660135051.db2.gz IBBBPQZCYKTBEQ-CGQZWFTASA-N -1 0 312.365 3.212 50 30 DGEARM CCCCC(=O)[N-]S(=O)(=O)Cc1cc(Cl)ccc1F ZINC000095416031 185358986 /nfs/dbraw/zinc/35/89/86/185358986.db2.gz MMWYBNMTQHZCPI-UHFFFAOYSA-N -1 0 307.774 3.456 50 30 DGEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(C(C)(C)C)cc2)C(=O)O1 ZINC000003582109 181036846 /nfs/dbraw/zinc/03/68/46/181036846.db2.gz IBBBPQZCYKTBEQ-JEJOPICUSA-N -1 0 312.365 3.212 50 30 DGEARM N#Cc1c(=O)[n-]c(NN=Cc2cccs2)nc1-c1ccccc1 ZINC000004301083 181094350 /nfs/dbraw/zinc/09/43/50/181094350.db2.gz WGFXZKJXRPNAJK-VCHYOVAHSA-N -1 0 321.365 3.228 50 30 DGEARM Cc1ccc2nc3[n-]c(NN=Cc4cccs4)nnc-3c2c1 ZINC000004611301 181129214 /nfs/dbraw/zinc/12/92/14/181129214.db2.gz RNCYLVLNIHZACU-LZYBPNLTSA-N -1 0 308.370 3.322 50 30 DGEARM CCc1nc(SCc2ccccc2Cl)[n-]c(=O)c1C#N ZINC000005238881 181220466 /nfs/dbraw/zinc/22/04/66/181220466.db2.gz OTJCMUOUHXESHT-UHFFFAOYSA-N -1 0 305.790 3.150 50 30 DGEARM COc1ccc(OC)c(/C=N/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000005357997 181234476 /nfs/dbraw/zinc/23/44/76/181234476.db2.gz OHIHPJYEOPXZAL-CXUHLZMHSA-N -1 0 302.286 3.068 50 30 DGEARM O=C([O-])C(=O)/C(=C\c1ccccc1)c1ccc2ccccc2n1 ZINC000005899828 181294291 /nfs/dbraw/zinc/29/42/91/181294291.db2.gz GVOXCUPVDMSYQW-QINSGFPZSA-N -1 0 303.317 3.429 50 30 DGEARM O=C(/C=C/c1ccccc1O)c1c(=O)oc2ccccc2c1[O-] ZINC000006473542 181343215 /nfs/dbraw/zinc/34/32/15/181343215.db2.gz NJUFNUZOPHVCPG-MDZDMXLPSA-N -1 0 308.289 3.100 50 30 biogenic DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)c2cccc(F)c2)cc1C ZINC000040162372 183042128 /nfs/dbraw/zinc/04/21/28/183042128.db2.gz XMWFONQPHOGTEW-UHFFFAOYSA-N -1 0 307.346 3.136 50 30 DGEARM Cc1cc(OCC(=O)[N-]S(C)(=O)=O)c(C(C)C)cc1Cl ZINC000040129810 183038733 /nfs/dbraw/zinc/03/87/33/183038733.db2.gz JTMISARYQCCMTB-UHFFFAOYSA-N -1 0 319.810 3.067 50 30 DGEARM C=C(C)COc1ccc(C(=O)N[C@@H](CC(=O)[O-])CC(C)C)cc1 ZINC000063855658 184289752 /nfs/dbraw/zinc/28/97/52/184289752.db2.gz HRKAJHAXUWEDDE-OAHLLOKOSA-N -1 0 319.401 3.261 50 30 DGEARM C[C@@H](C(=O)[N-]S(=O)(=O)c1ccc(Cl)cn1)c1ccccc1 ZINC000097098259 400283700 /nfs/dbraw/zinc/28/37/00/400283700.db2.gz KVLRVYHAHGMALL-SNVBAGLBSA-N -1 0 324.789 3.184 50 30 DGEARM Cc1nc(C)c(S(=O)(=O)[N-]C(=O)C2CCCCCC2)s1 ZINC000075092186 400558156 /nfs/dbraw/zinc/55/81/56/400558156.db2.gz MSCUHFRUGIBHIP-UHFFFAOYSA-N -1 0 316.448 3.376 50 30 DGEARM C=C(C)CN(Cc1ccccc1)C(=O)[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000630293199 401237285 /nfs/dbraw/zinc/23/72/85/401237285.db2.gz MESYRRXRKHACLO-IRXDYDNUSA-N -1 0 315.413 3.482 50 30 DGEARM Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C#N)c(C)c1 ZINC000000383842 431174140 /nfs/dbraw/zinc/17/41/40/431174140.db2.gz YPUBETCPOIUULH-UHFFFAOYSA-N -1 0 300.383 3.284 50 30 DGEARM C=C(C)Cn1c(SCC(=O)[O-])nnc1-c1cccc(C)c1 ZINC000000284279 431160136 /nfs/dbraw/zinc/16/01/36/431160136.db2.gz RCCCJAQHGXNWTM-UHFFFAOYSA-N -1 0 303.387 3.006 50 30 DGEARM Oc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)cc1 ZINC000001275583 431215685 /nfs/dbraw/zinc/21/56/85/431215685.db2.gz UKORCCOZHSIUAD-RQZCQDPDSA-N -1 0 314.345 3.335 50 30 DGEARM CCOC(=O)/C(=N/[O-])C1=N[C@@]2(C)CCCC[C@@H]2c2ccccc21 ZINC000004580144 431300847 /nfs/dbraw/zinc/30/08/47/431300847.db2.gz BFADVJOJDVBMSX-YTSASOAYSA-N -1 0 314.385 3.299 50 30 DGEARM CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000078657826 431693872 /nfs/dbraw/zinc/69/38/72/431693872.db2.gz BJTRSQNTXNMURA-RYUDHWBXSA-N -1 0 301.795 3.138 50 30 DGEARM CC(C)COCCC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000048418192 431926271 /nfs/dbraw/zinc/92/62/71/431926271.db2.gz NSZKNZRJGPJSIB-UHFFFAOYSA-N -1 0 319.810 3.048 50 30 DGEARM CCCC(=O)[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000048513942 431927552 /nfs/dbraw/zinc/92/75/52/431927552.db2.gz ZQHRSTJSZTUAKH-UHFFFAOYSA-N -1 0 320.292 3.022 50 30 DGEARM CCC[C@@H](C)C(=O)[N-]S(=O)(=O)c1cccc2cnccc21 ZINC000096441973 431949874 /nfs/dbraw/zinc/94/98/74/431949874.db2.gz YRNFMTCSNNEUCL-LLVKDONJSA-N -1 0 306.387 3.316 50 30 DGEARM N#Cc1c(=O)[n-]c(-c2ccccn2)nc1-c1ccc(Cl)cc1 ZINC000096508947 431954655 /nfs/dbraw/zinc/95/46/55/431954655.db2.gz DOCCGDVUESDPSU-UHFFFAOYSA-N -1 0 308.728 3.436 50 30 DGEARM Cc1cc(Cl)c(C(=O)[N-]S(=O)(=O)c2cccnc2)cc1C ZINC000097080895 431959128 /nfs/dbraw/zinc/95/91/28/431959128.db2.gz XOARGLIMQSAXSN-UHFFFAOYSA-N -1 0 324.789 3.045 50 30 DGEARM O=C([N-]S(=O)(=O)c1ccc(Cl)cn1)C1=CCCCCC1 ZINC000097164150 431964366 /nfs/dbraw/zinc/96/43/66/431964366.db2.gz NMCQCRWZDLAXPQ-UHFFFAOYSA-N -1 0 314.794 3.271 50 30 DGEARM CCCCCCCCCCN(CCO)C(=O)CCCC(=O)[O-] ZINC000100730507 431982726 /nfs/dbraw/zinc/98/27/26/431982726.db2.gz SJXXNLNIULHEEC-UHFFFAOYSA-N -1 0 315.454 3.203 50 30 DGEARM CCCSc1ccc(C([O-])=C(C#N)C(=O)N2CCCC2)cc1 ZINC000101372437 431984224 /nfs/dbraw/zinc/98/42/24/431984224.db2.gz AHAPAHYEVREGHS-OAHLLOKOSA-N -1 0 316.426 3.134 50 30 DGEARM CN(C)c1cccc(C(=O)[C@H](C#N)c2cnc3ccccc3n2)c1 ZINC000330031776 432889939 /nfs/dbraw/zinc/88/99/39/432889939.db2.gz DBRNUHDGHYQLIF-OAHLLOKOSA-N -1 0 316.364 3.186 50 30 DGEARM Cc1nc2cc(/N=C/c3cccc([N+](=O)[O-])c3[O-])ccc2n1C ZINC000000349766 302659128 /nfs/dbraw/zinc/65/91/28/302659128.db2.gz XQMNDYXVZSKROL-RQZCQDPDSA-N -1 0 310.313 3.246 50 30 DGEARM Cc1cccc2c3nnc(NN=Cc4ccccc4)[n-]c-3nc21 ZINC000033941758 524968414 /nfs/dbraw/zinc/96/84/14/524968414.db2.gz GPJPAODGHHGKAV-ZDLGFXPLSA-N -1 0 302.341 3.261 50 30 DGEARM CCOc1ccc(C[N+]2c3ccc(C)cc3C(=N[O-])C2=O)cc1 ZINC000343516947 528468225 /nfs/dbraw/zinc/46/82/25/528468225.db2.gz NUDKSIYXUSMZPQ-UHFFFAOYSA-N -1 0 310.353 3.084 50 30 DGEARM CCCS(=O)(=O)[N-]C(=O)c1cccc(-c2csc(C)n2)c1 ZINC000096442345 528794878 /nfs/dbraw/zinc/79/48/78/528794878.db2.gz QJNMEYGAFSARDO-UHFFFAOYSA-N -1 0 324.427 3.163 50 30 DGEARM O=C([O-])c1cccc(N=NC=CCc2ccccc2[N+](=O)[O-])c1 ZINC000254519566 658121412 /nfs/dbraw/zinc/12/14/12/658121412.db2.gz USBIKKMUBXMBEZ-ZFENKPHASA-N -1 0 311.297 3.404 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl ZINC000095393153 185351724 /nfs/dbraw/zinc/35/17/24/185351724.db2.gz CQTFYATWNJXGEH-BDAKNGLRSA-N -1 0 308.186 3.013 50 30 DGEARM CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])c1C#N ZINC000002748375 180951769 /nfs/dbraw/zinc/95/17/69/180951769.db2.gz LQBNODLGZKGBHW-NWDGAFQWSA-N -1 0 318.398 3.096 50 30 DGEARM CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])c1C#N ZINC000004144673 181078647 /nfs/dbraw/zinc/07/86/47/181078647.db2.gz NELBBNFHJUDEQE-NWDGAFQWSA-N -1 0 320.414 3.320 50 30 DGEARM Cc1cc(=O)[n-]c(SCC(=O)c2ccc(Cl)cc2)c1C#N ZINC000004599696 181128715 /nfs/dbraw/zinc/12/87/15/181128715.db2.gz AGWKUIKQHITOPE-UHFFFAOYSA-N -1 0 318.785 3.183 50 30 DGEARM C=C[C@H](CC(=O)NC1CCC(C(=O)[O-])CC1)c1ccccc1 ZINC000262278234 203248835 /nfs/dbraw/zinc/24/88/35/203248835.db2.gz ZAPGFSIHQHTDBR-IUDNXUCKSA-N -1 0 301.386 3.106 50 30 DGEARM Cc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000016740680 182059452 /nfs/dbraw/zinc/05/94/52/182059452.db2.gz JQSONZDJELNSLQ-UHFFFAOYSA-N -1 0 309.774 3.342 50 30 in-vivo DGEARM COc1cccc(-c2nc(-c3ccccc3)[n-]c(=O)c2C#N)c1 ZINC000018202329 182098296 /nfs/dbraw/zinc/09/82/96/182098296.db2.gz MNNMAWAAVPQIBU-UHFFFAOYSA-N -1 0 303.321 3.396 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)C=Cc2nccs2)cc1C ZINC000069918233 400348732 /nfs/dbraw/zinc/34/87/32/400348732.db2.gz NVXHHRAGMFRQDR-AATRIKPKSA-N -1 0 322.411 3.119 50 30 DGEARM Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C/c1cccnc1 ZINC000068734579 431138731 /nfs/dbraw/zinc/13/87/31/431138731.db2.gz GJNZHMUJLUSDCO-GQCTYLIASA-N -1 0 307.305 3.098 50 30 DGEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cc(C)cc(C)c2O)c1[O-] ZINC000000243552 431153804 /nfs/dbraw/zinc/15/38/04/431153804.db2.gz ACYAEOWYNGCJRC-CAOOACKPSA-N -1 0 316.313 3.382 50 30 DGEARM CCOC(=O)C1=C([O-])CSC1=Nc1cccc2ccccc21 ZINC000000267162 431156352 /nfs/dbraw/zinc/15/63/52/431156352.db2.gz PMISUUFJMIANRO-UHFFFAOYSA-N -1 0 313.378 3.342 50 30 DGEARM Oc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)c1 ZINC000001279658 431217281 /nfs/dbraw/zinc/21/72/81/431217281.db2.gz YKGPCOXUNKYVDT-RQZCQDPDSA-N -1 0 314.345 3.335 50 30 DGEARM COC(=O)C1=C([O-])CSC1=Nc1ccc(Cl)cc1Cl ZINC000001413120 431226079 /nfs/dbraw/zinc/22/60/79/431226079.db2.gz ZLIINQVFQNYJIM-UHFFFAOYSA-N -1 0 318.181 3.106 50 30 DGEARM COc1ccc(C)cc1NC(=S)N/N=C/c1ccccc1O ZINC000002172541 431246423 /nfs/dbraw/zinc/24/64/23/431246423.db2.gz QFXHQMGPXNMXMF-LICLKQGHSA-N -1 0 315.398 3.030 50 30 DGEARM CN(C)c1ccc(CC2=C([O-])C(=O)c3ccccc3C2=O)cc1 ZINC000003141815 431285423 /nfs/dbraw/zinc/28/54/23/431285423.db2.gz HHCGFOUSYZUBCR-UHFFFAOYSA-N -1 0 307.349 3.186 50 30 DGEARM C=CCOc1c(Br)cc(/C=C/C(=O)[O-])cc1OC ZINC000002899339 431274041 /nfs/dbraw/zinc/27/40/41/431274041.db2.gz DWIBWLXHDMVAGR-SNAWJCMRSA-N -1 0 313.147 3.120 50 30 DGEARM N#Cc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2Cl)cc1 ZINC000009550351 431440355 /nfs/dbraw/zinc/44/03/55/431440355.db2.gz HEXNYULEPOLBLQ-UHFFFAOYSA-N -1 0 300.701 3.162 50 30 DGEARM CCC(CC)(CC(=O)Nc1sc2c(c1C#N)CCC2)C(=O)[O-] ZINC000010168129 431457432 /nfs/dbraw/zinc/45/74/32/431457432.db2.gz OEJMQKUYXDCZAB-UHFFFAOYSA-N -1 0 320.414 3.328 50 30 DGEARM O=C1/C(=N\[O-])c2ccccc2N1Cc1cccc(C(F)(F)F)c1 ZINC000013597513 431559818 /nfs/dbraw/zinc/55/98/18/431559818.db2.gz IQUYSCJHSHDFKF-ZHZULCJRSA-N -1 0 320.270 3.431 50 30 DGEARM [N-]=[N+]=Nc1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F ZINC000013799635 431570841 /nfs/dbraw/zinc/57/08/41/431570841.db2.gz DAPPSIOYEKAAFQ-UHFFFAOYSA-N -1 0 306.228 3.255 50 30 DGEARM CC1=C(C)C[C@H](C(=O)Nc2sccc2C#N)[C@@H](C(=O)[O-])C1 ZINC000017031055 431616833 /nfs/dbraw/zinc/61/68/33/431616833.db2.gz POGWQBTURVPANA-RYUDHWBXSA-N -1 0 304.371 3.005 50 30 DGEARM N#CC(=C([O-])c1ccc2c(c1)COC2)c1nc2ccccc2o1 ZINC000050206461 431947690 /nfs/dbraw/zinc/94/76/90/431947690.db2.gz SDJOAUDTOQPCHR-CQSZACIVSA-N -1 0 304.305 3.348 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)C[C@@H]2C=CCC2)cc1N(C)C ZINC000096475757 431952518 /nfs/dbraw/zinc/95/25/18/431952518.db2.gz FCWFBQBJHOXHGT-CYBMUJFWSA-N -1 0 322.430 3.063 50 30 DGEARM COC(=O)c1ccc(N=Cc2cc(C)cc([N+](=O)[O-])c2[O-])cc1 ZINC000252622209 432384647 /nfs/dbraw/zinc/38/46/47/432384647.db2.gz NQTMOYIHCDAZAM-UHFFFAOYSA-N -1 0 314.297 3.146 50 30 DGEARM COc1ccc([C@@H]2C[C@H]2C(=O)C(C#N)=C([O-])c2ccoc2C)cc1 ZINC000242048142 432817406 /nfs/dbraw/zinc/81/74/06/432817406.db2.gz VTFQNYBOXXEANJ-GVDBMIGSSA-N -1 0 323.348 3.292 50 30 DGEARM CCOC(=O)c1cnc(NC(=O)[C@H]2CSc3ccccc32)[n-]1 ZINC000328589843 434286232 /nfs/dbraw/zinc/28/62/32/434286232.db2.gz DRYIEZUHUKDAIK-JTQLQIEISA-N -1 0 317.370 3.064 50 30 DGEARM N#Cc1ccsc1NC(=O)CSc1ccccc1C(=O)[O-] ZINC000012978281 303211953 /nfs/dbraw/zinc/21/19/53/303211953.db2.gz JWQPTHMFORJFNN-UHFFFAOYSA-N -1 0 318.379 3.049 50 30 DGEARM Cc1nn(CCC#N)c2nc(-c3cccs3)cc(C(=O)[O-])c12 ZINC000032686242 526276973 /nfs/dbraw/zinc/27/69/73/526276973.db2.gz BQMQXYBTKHLKCQ-UHFFFAOYSA-N -1 0 312.354 3.080 50 30 DGEARM O=[N+]([O-])c1ccc([O-])c(C=NNc2ccc3ccccc3n2)c1 ZINC000036290026 527369125 /nfs/dbraw/zinc/36/91/25/527369125.db2.gz GBXZYECIRHNWJN-LICLKQGHSA-N -1 0 308.297 3.295 50 30 DGEARM CC1(C)[C@H]2CC[C@]1(C)/C(=C/c1ccc(S(=O)(=O)[O-])cc1)C2=O ZINC000205422040 563332225 /nfs/dbraw/zinc/33/22/25/563332225.db2.gz WKIHPCYKIJNBNC-KWLMPMGGSA-N -1 0 320.410 3.342 50 30 DGEARM COc1ccc(C(=O)/C=C\c2cccc(C#N)c2)cc1CC(=O)[O-] ZINC000096939698 185393173 /nfs/dbraw/zinc/39/31/73/185393173.db2.gz JMGGIIYHHGVBGY-ALCCZGGFSA-N -1 0 321.332 3.090 50 30 DGEARM Cc1ccc(NC=C2C(=O)c3ccccc3C2=O)c(C(=O)[O-])c1 ZINC000002561823 180935798 /nfs/dbraw/zinc/93/57/98/180935798.db2.gz PYJFXWYLUAFDQV-UHFFFAOYSA-N -1 0 307.305 3.068 50 30 DGEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(C(C)(C)C)cc2)C(=O)O1 ZINC000003582096 181036960 /nfs/dbraw/zinc/03/69/60/181036960.db2.gz IBBBPQZCYKTBEQ-PYUISTEWSA-N -1 0 312.365 3.212 50 30 DGEARM Cc1noc(C(=O)[N-]c2sc3c(c2C#N)CCC3)c1Cl ZINC000005007084 181189950 /nfs/dbraw/zinc/18/99/50/181189950.db2.gz XKXBJYIUXYHTNQ-UHFFFAOYSA-N -1 0 307.762 3.311 50 30 DGEARM Cc1cc([O-])c(C(=O)/C=C/c2ccc(OC(F)F)cc2)c(=O)o1 ZINC000006048023 181307674 /nfs/dbraw/zinc/30/76/74/181307674.db2.gz OMXVKZQCZWNKOW-QPJJXVBHSA-N -1 0 322.263 3.151 50 30 DGEARM CC1(C)CC(=O)C2=C(C1)NC(C(=O)[O-])=C[C@@H]2c1cccs1 ZINC000100161745 256560965 /nfs/dbraw/zinc/56/09/65/256560965.db2.gz NUQWBCJZECCTIU-SECBINFHSA-N -1 0 303.383 3.047 50 30 DGEARM Cc1cc(S(=O)(=O)[N-]C(=O)Cc2ccccc2C)c(C)o1 ZINC000097231244 400282983 /nfs/dbraw/zinc/28/29/83/400282983.db2.gz HSNXGGGTUOYHRZ-UHFFFAOYSA-N -1 0 307.371 3.093 50 30 DGEARM O=C([O-])c1ccccc1NN=C1C=C(c2ccccc2)SC1=O ZINC000252630084 228636841 /nfs/dbraw/zinc/63/68/41/228636841.db2.gz UUEMAXZMLSHXEE-UHFFFAOYSA-N -1 0 324.361 3.467 50 30 DGEARM O=C([N-]CCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000002903240 431275970 /nfs/dbraw/zinc/27/59/70/431275970.db2.gz GLZLEBAUVDLNEX-UHFFFAOYSA-N -1 0 317.204 3.178 50 30 DGEARM COc1cc([N+](=O)[O-])cc(C=Nc2cccc(C(C)=O)c2)c1[O-] ZINC000003091547 431280658 /nfs/dbraw/zinc/28/06/58/431280658.db2.gz AEJOSXXEFYMPAM-RQZCQDPDSA-N -1 0 314.297 3.262 50 30 DGEARM N#Cc1cc(C(=O)c2ccccc2[O-])cn(C2CCCCC2)c1=O ZINC000003277933 431290355 /nfs/dbraw/zinc/29/03/55/431290355.db2.gz MRQPLMHVWBPQMW-UHFFFAOYSA-N -1 0 322.364 3.162 50 30 DGEARM Cc1ccc(S(=O)([O-])=NC(=S)Nc2ccccc2)cc1 ZINC000005419903 431309234 /nfs/dbraw/zinc/30/92/34/431309234.db2.gz YRWXBKFHKPTRKR-UHFFFAOYSA-N -1 0 306.412 3.082 50 30 DGEARM CC[C@H](C)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002772320 431267565 /nfs/dbraw/zinc/26/75/65/431267565.db2.gz OPOUFVDEDCYCJL-BYPYZUCNSA-N -1 0 319.167 3.369 50 30 DGEARM COc1ccc(/C=C/C(=O)c2ccc(C(=O)[O-])s2)c(OC)c1 ZINC000007333291 431340726 /nfs/dbraw/zinc/34/07/26/431340726.db2.gz CBZKOWYIVYINMF-GQCTYLIASA-N -1 0 318.350 3.360 50 30 DGEARM Fc1cccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1 ZINC000008381970 431395327 /nfs/dbraw/zinc/39/53/27/431395327.db2.gz GDTMOLWOYXUUDV-GIJQJNRQSA-N -1 0 306.304 3.091 50 30 DGEARM Cc1cnc2c(cccc2S(=O)(=O)[N-]c2cccc(C#N)c2)c1 ZINC000012526181 431514258 /nfs/dbraw/zinc/51/42/58/431514258.db2.gz ZEJPUWKSWOWAFV-UHFFFAOYSA-N -1 0 323.377 3.216 50 30 DGEARM CCCCS(=O)(=O)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000027934027 431697248 /nfs/dbraw/zinc/69/72/48/431697248.db2.gz OLGYCQRSHHLCIX-JTQLQIEISA-N -1 0 312.460 3.286 50 30 DGEARM CCOc1ccc(/N=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1 ZINC000037246082 431845102 /nfs/dbraw/zinc/84/51/02/431845102.db2.gz OXZXTNQNJFRYNG-LICLKQGHSA-N -1 0 316.313 3.458 50 30 DGEARM COc1ccc(/C=C/C(=O)c2c([O-])cccc2OC)cc1OC ZINC000048057083 431918712 /nfs/dbraw/zinc/91/87/12/431918712.db2.gz OJJKWXZJVTZRAR-VQHVLOKHSA-N -1 0 314.337 3.314 50 30 DGEARM C=CCS(=O)(=O)[N-]C(=O)C=Cc1cccc2ccccc12 ZINC000089913982 431885325 /nfs/dbraw/zinc/88/53/25/431885325.db2.gz XJPSZRZPNWJYLP-ZHACJKMWSA-N -1 0 301.367 3.325 50 30 DGEARM O=C([O-])CCOc1ccc(/C=C2/Cc3ccccc3C2=O)cc1 ZINC000096130027 431939690 /nfs/dbraw/zinc/93/96/90/431939690.db2.gz FZMCVRJQJMIRGA-PTNGSMBKSA-N -1 0 308.333 3.363 50 30 DGEARM CCC[C@@H](C)C(=O)[N-]S(=O)(=O)c1cccc2cccnc21 ZINC000096442313 431950019 /nfs/dbraw/zinc/95/00/19/431950019.db2.gz SOOXMKQIRUNDMA-LLVKDONJSA-N -1 0 306.387 3.316 50 30 DGEARM COc1ccc(C(=O)/C=C\c2cc(OC)c(O)c(OC)c2)cc1 ZINC000096766615 431955957 /nfs/dbraw/zinc/95/59/57/431955957.db2.gz XUZYUAYDDQVZBU-WTKPLQERSA-N -1 0 314.337 3.314 50 30 DGEARM Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=N/[O-])c1 ZINC000097062803 431958315 /nfs/dbraw/zinc/95/83/15/431958315.db2.gz PTXBDTNEGFOPIH-GIJQJNRQSA-N -1 0 318.760 3.474 50 30 DGEARM Cc1c(/C(CSc2ccccc2)=N\[O-])sc2ncnn12 ZINC000100926862 431983116 /nfs/dbraw/zinc/98/31/16/431983116.db2.gz GXSOELWLKXZKRD-WJDWOHSUSA-N -1 0 304.400 3.070 50 30 DGEARM O=C1CCCC(=O)C1=C([O-])C=CNc1cccc2ccccc21 ZINC000100435836 431981933 /nfs/dbraw/zinc/98/19/33/431981933.db2.gz IITGHMHUQDEZND-QXMHVHEDSA-N -1 0 307.349 3.273 50 30 DGEARM CN(C)c1cccc(C(=O)[C@@H](C#N)c2cnc3ccccc3n2)c1 ZINC000330031774 432889974 /nfs/dbraw/zinc/88/99/74/432889974.db2.gz DBRNUHDGHYQLIF-HNNXBMFYSA-N -1 0 316.364 3.186 50 30 DGEARM Cc1c(C=Cc2ccc(C(F)(F)F)cc2)n[n-]c(=O)c1C#N ZINC000096248577 300908267 /nfs/dbraw/zinc/90/82/67/300908267.db2.gz DPOVOMFCFQSSES-DAXSKMNVSA-N -1 0 305.259 3.139 50 30 DGEARM C=CCSc1nc([O-])c(CC)c(=O)n1-c1ccccc1C ZINC000016662304 331953254 /nfs/dbraw/zinc/95/32/54/331953254.db2.gz DPRJWMXZGPWCGT-UHFFFAOYSA-N -1 0 302.399 3.087 50 30 DGEARM CC(=O)Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2[O-])c1 ZINC000033247349 519735720 /nfs/dbraw/zinc/73/57/20/519735720.db2.gz JDQMAOUTRFWCNA-RQZCQDPDSA-N -1 0 313.313 3.318 50 30 DGEARM O=[N+]([O-])c1ccc([O-])c(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000036020448 527369502 /nfs/dbraw/zinc/36/95/02/527369502.db2.gz NOFFSRRCQHABEJ-NVNXTCNLSA-N -1 0 314.326 3.356 50 30 DGEARM CCC(CC)C(=O)C(C#N)=C([O-])c1cc(OC)cc(OC)c1 ZINC000100684488 528726599 /nfs/dbraw/zinc/72/65/99/528726599.db2.gz INPMNQOKHQKLFR-HNNXBMFYSA-N -1 0 303.358 3.032 50 30 DGEARM COc1cc(/C=C/C(=O)c2occc2C)cc([N+](=O)[O-])c1[O-] ZINC000119005224 618043536 /nfs/dbraw/zinc/04/35/36/618043536.db2.gz PWLZQRCLQZZYAE-ONEGZZNKSA-N -1 0 303.270 3.107 50 30 DGEARM CC(=CC(=O)[N-]S(C)(=O)=O)c1cccc(C(F)(F)F)c1 ZINC000076758456 659184921 /nfs/dbraw/zinc/18/49/21/659184921.db2.gz VXOXBHBPYMDDER-VURMDHGXSA-N -1 0 307.293 3.025 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1Cl ZINC000078984547 185140374 /nfs/dbraw/zinc/14/03/74/185140374.db2.gz DQIMKBACIZSZKR-JGVFFNPUSA-N -1 0 308.186 3.013 50 30 DGEARM CN(CCC#N)c1ccc(/C=N/c2ccc(C(=O)[O-])cc2)cc1 ZINC000001745298 180893420 /nfs/dbraw/zinc/89/34/20/180893420.db2.gz JRJOWNWUIMPDHV-DEDYPNTBSA-N -1 0 307.353 3.485 50 30 DGEARM COc1ccc(OC)c(C(=O)/C=C/c2ccccc2C(=O)[O-])c1 ZINC000004393386 181106931 /nfs/dbraw/zinc/10/69/31/181106931.db2.gz WTBIPVCIGBECOP-VQHVLOKHSA-N -1 0 312.321 3.298 50 30 DGEARM NC(=CC(=O)c1cc(Cl)ccc1[O-])C(Cl)(Cl)Cl ZINC000004663788 181133420 /nfs/dbraw/zinc/13/34/20/181133420.db2.gz VKHQIJDIKYMENF-WTKPLQERSA-N -1 0 314.983 3.441 50 30 DGEARM CCOC(=O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000005093047 181203192 /nfs/dbraw/zinc/20/31/92/181203192.db2.gz MWPYRBLWOAEINF-LICLKQGHSA-N -1 0 314.297 3.228 50 30 DGEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)C2CCCC2)cc1Cl ZINC000078612361 191895854 /nfs/dbraw/zinc/89/58/54/191895854.db2.gz IZIJRDNNYJIRFG-UHFFFAOYSA-N -1 0 312.778 3.047 50 30 DGEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccccc1 ZINC000005911686 181295642 /nfs/dbraw/zinc/29/56/42/181295642.db2.gz UPUFGCBENWZJIU-GZTJUZNOSA-N -1 0 310.382 3.498 50 30 DGEARM COc1ccccc1-c1nc(-c2ccccc2)[n-]c(=O)c1C#N ZINC000015923878 182024478 /nfs/dbraw/zinc/02/44/78/182024478.db2.gz ABFWRAIWCFJGQI-UHFFFAOYSA-N -1 0 303.321 3.396 50 30 DGEARM O=C([O-])c1cccc(NN=C2C(=O)Nc3ccc(Cl)cc32)c1 ZINC000020791277 182247448 /nfs/dbraw/zinc/24/74/48/182247448.db2.gz VZMIWRAHYXAIPU-UHFFFAOYSA-N -1 0 315.716 3.456 50 30 DGEARM N#CC(=C([O-])c1ccc(Br)o1)c1ccc(F)cn1 ZINC000078984901 400838527 /nfs/dbraw/zinc/83/85/27/400838527.db2.gz JBIGUFAJJOUYTB-MRVPVSSYSA-N -1 0 309.094 3.066 50 30 DGEARM N#Cc1ccccc1S(=O)(=O)[N-]c1ccc(F)c(Cl)c1 ZINC000000074598 431118903 /nfs/dbraw/zinc/11/89/03/431118903.db2.gz WKSNSRCFCNRPGE-UHFFFAOYSA-N -1 0 310.737 3.152 50 30 DGEARM Cc1nc2cc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])ccc2n1C ZINC000000349760 431168010 /nfs/dbraw/zinc/16/80/10/431168010.db2.gz JVTAXPMISWJPRG-RQZCQDPDSA-N -1 0 310.313 3.246 50 30 DGEARM CCCOc1ccccc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000003398216 431294150 /nfs/dbraw/zinc/29/41/50/431294150.db2.gz RQNBJHHCTQKTRG-UHFFFAOYSA-N -1 0 316.382 3.148 50 30 DGEARM O=S(=O)([O-])c1ccc(N=NC2C3CC4CC(C3)CC2C4)cc1 ZINC000004738023 431301464 /nfs/dbraw/zinc/30/14/64/431301464.db2.gz CPWSEARCIJUAPF-UHFFFAOYSA-N -1 0 320.414 3.157 50 30 DGEARM O=C([O-])COc1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)cc1 ZINC000008313359 431394707 /nfs/dbraw/zinc/39/47/07/431394707.db2.gz INZKTZDXLSPCJW-KRXBUXKQSA-N -1 0 318.275 3.324 50 30 DGEARM C=C(C)COc1ccccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000009822628 431446625 /nfs/dbraw/zinc/44/66/25/431446625.db2.gz CGHFLNWGORAJNY-KBPBESRZSA-N -1 0 317.385 3.471 50 30 DGEARM CCC(CC)(CC(=O)Nc1sc(C)c(C)c1C#N)C(=O)[O-] ZINC000010168268 431457808 /nfs/dbraw/zinc/45/78/08/431457808.db2.gz HPWMNNGYAIZSPZ-UHFFFAOYSA-N -1 0 308.403 3.456 50 30 DGEARM O=C1c2ccc(O)cc2CC/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000098009334 431975825 /nfs/dbraw/zinc/97/58/25/431975825.db2.gz ZIOYXASAGHCGPT-GHXNOFRVSA-N -1 0 311.293 3.219 50 30 DGEARM CSc1cc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)ccn1 ZINC000097048954 431958626 /nfs/dbraw/zinc/95/86/26/431958626.db2.gz JYXVBYBKLGJUKX-NSHDSACASA-N -1 0 308.366 3.170 50 30 DGEARM COc1ccc(C=CC(=O)c2c([O-])c3ccccc3[nH]c2=O)cc1 ZINC000100151208 431981012 /nfs/dbraw/zinc/98/10/12/431981012.db2.gz BRTGXKGCVACIMY-USZUYCLASA-N -1 0 321.332 3.356 50 30 biogenic DGEARM Cc1ccc2nc3[n-]c(NN=Cc4ccccc4F)nnc-3c2c1 ZINC000252630698 432384476 /nfs/dbraw/zinc/38/44/76/432384476.db2.gz VDONBIMYDQNEMG-UHFFFAOYSA-N -1 0 320.331 3.400 50 30 DGEARM COc1ccc(Cl)cc1-c1nc(C)c(C(=O)[O-])cc1C#N ZINC000216534877 432651536 /nfs/dbraw/zinc/65/15/36/432651536.db2.gz GBGAAPBDRWRPHW-UHFFFAOYSA-N -1 0 302.717 3.289 50 30 DGEARM O=C(NC1CC(C(F)(F)F)C1)c1s[n-]c(=O)c1Cl ZINC000330210644 432896963 /nfs/dbraw/zinc/89/69/63/432896963.db2.gz IMPAGTQDLHNUGJ-UHFFFAOYSA-N -1 0 300.689 3.148 50 30 DGEARM COc1cc(/C=C2\Cc3ccccc3C2=O)cc([N+](=O)[O-])c1[O-] ZINC000035600433 521966689 /nfs/dbraw/zinc/96/66/89/521966689.db2.gz LJEZUBXUAWJQDS-WUXMJOGZSA-N -1 0 311.293 3.131 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1 ZINC000076758574 185038908 /nfs/dbraw/zinc/03/89/08/185038908.db2.gz WSLVBTZQLFGVCY-VHSXEESVSA-N -1 0 308.186 3.013 50 30 DGEARM COc1ccc(/C=C\C(=O)c2ccc(C(=O)[O-])s2)c(OC)c1 ZINC000096919767 185391402 /nfs/dbraw/zinc/39/14/02/185391402.db2.gz CBZKOWYIVYINMF-XQRVVYSFSA-N -1 0 318.350 3.360 50 30 DGEARM CC=C(C)C(=O)[N-]S(=O)(=O)c1ccc(-c2coc(C)n2)cc1 ZINC000095445046 185367411 /nfs/dbraw/zinc/36/74/11/185367411.db2.gz NKIJNOBKXBOQCV-WMZJFQQLSA-N -1 0 320.370 3.261 50 30 DGEARM Cn1c2ccccc2c(C#N)c1CNc1ccc(C(=O)[O-])cc1 ZINC000003903945 181054872 /nfs/dbraw/zinc/05/48/72/181054872.db2.gz OHXJOSAFLOHFOY-UHFFFAOYSA-N -1 0 305.337 3.360 50 30 DGEARM C=C(C)COc1ccc2c(C)c(CCC(=O)[O-])c(=O)oc2c1 ZINC000004045412 181066997 /nfs/dbraw/zinc/06/69/97/181066997.db2.gz XJFSMFFDJCUAEY-UHFFFAOYSA-N -1 0 302.326 3.074 50 30 biogenic DGEARM N#Cc1c(Nc2cccc(F)c2)sc2c1[nH]c(=O)cc2[O-] ZINC000005886381 181293171 /nfs/dbraw/zinc/29/31/71/181293171.db2.gz QUYUSYKRTLHZPF-UHFFFAOYSA-N -1 0 301.302 3.050 50 30 DGEARM CC(=NNc1nnc2c3cccc(C)c3nc-2[n-]1)c1ccccn1 ZINC000016671893 182056729 /nfs/dbraw/zinc/05/67/29/182056729.db2.gz UQOSBPRTQFFUOA-NHDPSOOVSA-N -1 0 317.356 3.046 50 30 in-vitro DGEARM COC(=O)c1cccc(C([O-])=C(C#N)c2nc3ccccc3o2)c1 ZINC000058267803 184097887 /nfs/dbraw/zinc/09/78/87/184097887.db2.gz NGGBAJLSHMMUFZ-CYBMUJFWSA-N -1 0 320.304 3.104 50 30 DGEARM N#Cc1cccc(NC(=O)c2ccc3c(c2)[n-]c(=S)[nH]c3=O)c1 ZINC000058434322 184118390 /nfs/dbraw/zinc/11/83/90/184118390.db2.gz OQJNFZPDVIBKOF-UHFFFAOYSA-N -1 0 322.349 3.122 50 30 DGEARM C=C(C)CN(Cc1ccccc1)C(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000630293198 401236334 /nfs/dbraw/zinc/23/63/34/401236334.db2.gz MESYRRXRKHACLO-IAGOWNOFSA-N -1 0 315.413 3.482 50 30 DGEARM CCn1nc(C)cc1C(=O)C(C#N)=C([O-])c1ccc(C)cc1C ZINC000102707519 226891212 /nfs/dbraw/zinc/89/12/12/226891212.db2.gz GVXCXRWZOFRMOM-HNNXBMFYSA-N -1 0 309.369 3.034 50 30 DGEARM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1 ZINC000001247412 431215848 /nfs/dbraw/zinc/21/58/48/431215848.db2.gz LTTNPXQDCHNCRT-MHWRWJLKSA-N -1 0 314.370 3.482 50 30 DGEARM CCSc1ccc(C([O-])=C(C#N)c2nc(C)cs2)cn1 ZINC000070031136 431234771 /nfs/dbraw/zinc/23/47/71/431234771.db2.gz OAJCIPDABRWWEV-LLVKDONJSA-N -1 0 303.412 3.449 50 30 DGEARM CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])c1C#N ZINC000002748378 431266938 /nfs/dbraw/zinc/26/69/38/431266938.db2.gz LQBNODLGZKGBHW-NEPJUHHUSA-N -1 0 318.398 3.096 50 30 DGEARM O=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)[n-][nH]1 ZINC000008383357 431397097 /nfs/dbraw/zinc/39/70/97/431397097.db2.gz COOWRBFMLIKBFQ-UHFFFAOYSA-N -1 0 318.551 3.309 50 30 DGEARM O=S(=O)(c1ccccc1)[C@@H](/C=C/c1ccccc1)/C=N\[O-] ZINC000013545352 431558126 /nfs/dbraw/zinc/55/81/26/431558126.db2.gz RSFXRQKFVUEUFL-BWZFZZRHSA-N -1 0 301.367 3.002 50 30 DGEARM CCCC[C@H](CC)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000048496868 431927671 /nfs/dbraw/zinc/92/76/71/431927671.db2.gz OCTXPMZLCONSGK-ZDUSSCGKSA-N -1 0 308.403 3.420 50 30 DGEARM Cc1cc(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)CC2)c(C)o1 ZINC000097035246 431957283 /nfs/dbraw/zinc/95/72/83/431957283.db2.gz GSYFEMANYPQHJA-UHFFFAOYSA-N -1 0 321.345 3.367 50 30 DGEARM Cc1ccc2[n-]c(=S)n(Cc3ccc(C#N)cc3)c(=O)c2c1 ZINC000000097903 281023578 /nfs/dbraw/zinc/02/35/78/281023578.db2.gz DLJOWLFIQNVHSC-UHFFFAOYSA-N -1 0 307.378 3.287 50 30 DGEARM CC(C)c1csc(C(C#N)=C([O-])c2cn(C(C)(C)C)nn2)n1 ZINC000192242133 432349140 /nfs/dbraw/zinc/34/91/40/432349140.db2.gz XVGZQTZTCHEDJB-JTQLQIEISA-N -1 0 317.418 3.103 50 30 DGEARM CC1CCC(NC(=O)c2scnc2Cl)(C(=O)[O-])CC1 ZINC000328593018 434288993 /nfs/dbraw/zinc/28/89/93/434288993.db2.gz HWYWTZMRTYGWFL-UHFFFAOYSA-N -1 0 302.783 3.135 50 30 DGEARM COc1ccc(OC)c(/N=C/c2cc([N+](=O)[O-])cc(C)c2[O-])c1 ZINC000035415729 524802762 /nfs/dbraw/zinc/80/27/62/524802762.db2.gz RBGRANQXDHFLGL-RQZCQDPDSA-N -1 0 316.313 3.377 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)COc2ccccc2)c(C)c1 ZINC000026920587 525482182 /nfs/dbraw/zinc/48/21/82/525482182.db2.gz OUAUCZOAJVIFTL-UHFFFAOYSA-N -1 0 319.382 3.028 50 30 DGEARM C[C@@H](Oc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1)C(=O)[O-] ZINC000013361763 525921518 /nfs/dbraw/zinc/92/15/18/525921518.db2.gz DBWFWCINTQLYLI-SBKJXLNCSA-N -1 0 312.321 3.140 50 30 DGEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)C[C@H]2C=CCC2)cc1Cl ZINC000069873871 526680063 /nfs/dbraw/zinc/68/00/63/526680063.db2.gz OYWVHKKHNZOBSK-JTQLQIEISA-N -1 0 324.789 3.213 50 30 DGEARM O=C([N-]S(=O)(=O)c1ccccc1)C1(c2ccccc2)CCC1 ZINC000048405394 563698054 /nfs/dbraw/zinc/69/80/54/563698054.db2.gz BUCZSBZIQSDDCU-UHFFFAOYSA-N -1 0 315.394 3.454 50 30 DGEARM COc1ccc(C(=O)/C=C\c2ccc(C(=O)[O-])cc2)cc1F ZINC000096861773 185389945 /nfs/dbraw/zinc/38/99/45/185389945.db2.gz LXQXYCZKPOQOIN-YWEYNIOJSA-N -1 0 300.285 3.429 50 30 DGEARM CS(=O)(=O)[N-]C(=O)C1(Cc2ccc(Cl)cc2)CCCC1 ZINC000095404915 185355313 /nfs/dbraw/zinc/35/53/13/185355313.db2.gz USBJGKNAOJCGGG-UHFFFAOYSA-N -1 0 315.822 3.359 50 30 DGEARM N#CC(C(=O)N1CCCC1)=C([O-])c1ccc(-c2ccccc2)cc1 ZINC000103502624 432011153 /nfs/dbraw/zinc/01/11/53/432011153.db2.gz GTKHPCSPLLBIOM-GOSISDBHSA-N -1 0 318.376 3.298 50 30 DGEARM COc1cc(/C=N/c2ccccc2C(=O)[O-])cc(OC)c1OC ZINC000000096845 180691279 /nfs/dbraw/zinc/69/12/79/180691279.db2.gz GAOUSPBKBJQGRB-VCHYOVAHSA-N -1 0 315.325 3.161 50 30 DGEARM N#Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2F)cc1 ZINC000003435273 181019712 /nfs/dbraw/zinc/01/97/12/181019712.db2.gz SQUYVAUIQIYBMT-UHFFFAOYSA-N -1 0 310.737 3.152 50 30 DGEARM Cc1ccc(/C=C2\Oc3cc(O[C@@H](C)C(=O)[O-])ccc3C2=O)o1 ZINC000004085048 181071452 /nfs/dbraw/zinc/07/14/52/181071452.db2.gz MNGSGYQPYLOQMO-SOOGHKCXSA-N -1 0 314.293 3.056 50 30 biogenic DGEARM O=C([O-])CCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000004300634 181094223 /nfs/dbraw/zinc/09/42/23/181094223.db2.gz IMDKLYJCEIONCX-OBGWFSINSA-N -1 0 313.313 3.276 50 30 DGEARM O=C(/C=C/c1ccncc1)c1cc(Br)ccc1[O-] ZINC000005338017 181231173 /nfs/dbraw/zinc/23/11/73/181231173.db2.gz CDNSUFHGNAWKCK-HNQUOIGGSA-N -1 0 304.143 3.446 50 30 DGEARM Cc1cc(S[C@@H](C)C(=O)[O-])n2c3ccccc3nc2c1C#N ZINC000169615877 432071624 /nfs/dbraw/zinc/07/16/24/432071624.db2.gz CAUUPVQSWSYRID-JTQLQIEISA-N -1 0 311.366 3.233 50 30 DGEARM Cc1sc(NC(=O)CC2(C(=O)[O-])CCCC2)c(C#N)c1C ZINC000016482432 182046824 /nfs/dbraw/zinc/04/68/24/182046824.db2.gz RCSNTOWZEVUBEM-UHFFFAOYSA-N -1 0 306.387 3.210 50 30 DGEARM O=C([O-])CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000044013003 183392566 /nfs/dbraw/zinc/39/25/66/183392566.db2.gz WNZKGLOVHMNMTK-UHFFFAOYSA-N -1 0 322.316 3.003 50 30 DGEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1ccc(-n2ccnc2)cc1 ZINC000606347255 400901055 /nfs/dbraw/zinc/90/10/55/400901055.db2.gz WEMUNNMUGUQEJO-UHFFFAOYSA-N -1 0 320.352 3.407 50 30 DGEARM Cc1cc(=O)[n-]c(N=NC(C)C23CC4CC(CC(C4)C2)C3)n1 ZINC000606443517 400913101 /nfs/dbraw/zinc/91/31/01/400913101.db2.gz DUZWMQNLAJCAEN-UHFFFAOYSA-N -1 0 300.406 3.495 50 30 DGEARM C[C@H](C#N)Oc1ccc(/C=C\c2nc(C(=O)[O-])ccc2C#N)cc1 ZINC000606442966 400913573 /nfs/dbraw/zinc/91/35/73/400913573.db2.gz BBVMOUUKDMJDRX-HXUAIIEXSA-N -1 0 319.320 3.113 50 30 DGEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000000005282 431112249 /nfs/dbraw/zinc/11/22/49/431112249.db2.gz YOIDHZBOHMNTNP-UHFFFAOYSA-N -1 0 324.789 3.363 50 30 DGEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(C)cc2C)cc1 ZINC000000384273 431173014 /nfs/dbraw/zinc/17/30/14/431173014.db2.gz OBARWVNFIATNPJ-UHFFFAOYSA-N -1 0 318.398 3.327 50 30 DGEARM Cc1cc(=O)[n-]c(SCc2cc(-c3ccco3)on2)c1C#N ZINC000014253474 431587938 /nfs/dbraw/zinc/58/79/38/431587938.db2.gz LYEFJKDUMMQEQR-UHFFFAOYSA-N -1 0 313.338 3.095 50 30 DGEARM COc1cc([N+](=O)[O-])cc(C=NNc2ccccc2C)c1[O-] ZINC000095117359 431921958 /nfs/dbraw/zinc/92/19/58/431921958.db2.gz CJMIWFCEQOCDJO-CXUHLZMHSA-N -1 0 301.302 3.063 50 30 DGEARM Cc1ccc(N=NC(C=O)=C([O-])c2ccc(Cl)cc2)cc1 ZINC000096190163 431941842 /nfs/dbraw/zinc/94/18/42/431941842.db2.gz OYDUQZJWGLUISR-XDJHFCHBSA-N -1 0 300.745 3.498 50 30 DGEARM CCC(CC)S(=O)(=O)[N-]C(=O)c1cc(C)cc(Cl)c1 ZINC000097016260 431956376 /nfs/dbraw/zinc/95/63/76/431956376.db2.gz YOSYIMPQLGMUMZ-UHFFFAOYSA-N -1 0 303.811 3.471 50 30 DGEARM CCN(C(C)=O)c1nc(/C=C\C(=O)c2ccc(O)cc2)cs1 ZINC000096794638 431956557 /nfs/dbraw/zinc/95/65/57/431956557.db2.gz RVDOMBWZGSORJZ-TWGQIWQCSA-N -1 0 316.382 3.118 50 30 DGEARM Cn1nc(C(F)(F)F)c(/C=N/[O-])c1Sc1ccccc1 ZINC000100271486 431981500 /nfs/dbraw/zinc/98/15/00/431981500.db2.gz NFNCDCCKXBHXQE-FRKPEAEDSA-N -1 0 301.293 3.398 50 30 DGEARM CC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100432851 431982144 /nfs/dbraw/zinc/98/21/44/431982144.db2.gz HJASJUBTOOYZRO-JZJYNLBNSA-N -1 0 320.352 3.080 50 30 DGEARM N#CC(C(=O)NC1CC1)=C([O-])c1cc2c(s1)CCCCCC2 ZINC000102389332 431993522 /nfs/dbraw/zinc/99/35/22/431993522.db2.gz AOGOKSRSVQDROP-ZDUSSCGKSA-N -1 0 316.426 3.008 50 30 DGEARM CC1(C)Cc2c(C#N)c(=O)[n-]c(-c3ccccc3Cl)c2CO1 ZINC000008578989 281369444 /nfs/dbraw/zinc/36/94/44/281369444.db2.gz XXVOJERVSUKDTL-UHFFFAOYSA-N -1 0 314.772 3.418 50 30 DGEARM N#CC(C(=O)NC1CC1)=C([O-])c1cc2c(s1)CCCCCC2 ZINC000102389329 431993934 /nfs/dbraw/zinc/99/39/34/431993934.db2.gz AOGOKSRSVQDROP-CYBMUJFWSA-N -1 0 316.426 3.008 50 30 DGEARM N#CC(C(=O)NC1CCCC1)=C([O-])c1csc2c1CCCC2 ZINC000102389027 431994187 /nfs/dbraw/zinc/99/41/87/431994187.db2.gz BLYXLDKINCITAZ-ZDUSSCGKSA-N -1 0 316.426 3.008 50 30 DGEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc2ncccc2c1 ZINC000102801963 431998825 /nfs/dbraw/zinc/99/88/25/431998825.db2.gz FFNCISKEQZFEPB-RVDMUPIBSA-N -1 0 316.316 3.333 50 30 DGEARM CC[C@@H](NC(=O)c1ccc(C#N)c(O)c1)c1nc2ccccc2[nH]1 ZINC000225497100 432693170 /nfs/dbraw/zinc/69/31/70/432693170.db2.gz SATKBLAGRBFLQN-CYBMUJFWSA-N -1 0 320.352 3.021 50 30 DGEARM Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])c(C#N)c1C ZINC000002748820 302880626 /nfs/dbraw/zinc/88/06/26/302880626.db2.gz TWHNUWXFSRUUQG-WDEREUQCSA-N -1 0 306.387 3.066 50 30 DGEARM N#Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)[O-])cc1 ZINC000008429612 303189320 /nfs/dbraw/zinc/18/93/20/303189320.db2.gz NGSQWWLXWCGBAZ-UHFFFAOYSA-N -1 0 300.701 3.162 50 30 DGEARM Cc1ccc2ncccc2c1-c1nc(C)c(C(=O)[O-])cc1C#N ZINC000534642763 334305911 /nfs/dbraw/zinc/30/59/11/334305911.db2.gz HWWGIFZVBMDTHT-UHFFFAOYSA-N -1 0 303.321 3.484 50 30 DGEARM COc1ccc2nc(C([O-])=C(C#N)c3ccc(F)cn3)ccc2c1 ZINC000091698027 545837461 /nfs/dbraw/zinc/83/74/61/545837461.db2.gz XGJCUINRAHMRGW-CQSZACIVSA-N -1 0 321.311 3.268 50 30 DGEARM COc1cc(/C=C\C(=O)c2ccccc2F)cc([N+](=O)[O-])c1[O-] ZINC000033477556 620697809 /nfs/dbraw/zinc/69/78/09/620697809.db2.gz ICPOWOYYVANASZ-SREVYHEPSA-N -1 0 317.272 3.344 50 30 DGEARM CN(C)c1ccc(/C=C\C(=O)c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000035131460 628212959 /nfs/dbraw/zinc/21/29/59/628212959.db2.gz CJZMNTNCYYHKFO-UITAMQMPSA-N -1 0 312.325 3.263 50 30 DGEARM Cc1ccc(C(=O)CC2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000004946042 656446149 /nfs/dbraw/zinc/44/61/49/656446149.db2.gz HZNYQWSPVNDRKM-UHFFFAOYSA-N -1 0 306.317 3.459 50 30 DGEARM Cc1sc(C(=O)[N-]S(C)(=O)=O)cc1-c1ccc(F)cc1 ZINC000084028522 192397024 /nfs/dbraw/zinc/39/70/24/192397024.db2.gz DJCLNLXPUYXBLJ-UHFFFAOYSA-N -1 0 313.375 3.127 50 30 DGEARM C=CCN(C(=O)NCc1ccccc1)c1n[n-]c(=S)s1 ZINC000004110143 181074597 /nfs/dbraw/zinc/07/45/97/181074597.db2.gz RNRARDAMUUKDQV-UHFFFAOYSA-N -1 0 306.416 3.103 50 30 DGEARM COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc([N+](=O)[O-])c1[O-] ZINC000005577234 181259076 /nfs/dbraw/zinc/25/90/76/181259076.db2.gz MLOSUNHSMITLQB-REZTVBANSA-N -1 0 315.285 3.141 50 30 DGEARM C=C(C)COc1cc2oc(=O)c(CC(=O)[O-])c(C)c2cc1Cl ZINC000006645689 181364676 /nfs/dbraw/zinc/36/46/76/181364676.db2.gz LUKJSQGUBAGOAX-UHFFFAOYSA-N -1 0 322.744 3.337 50 30 DGEARM N#CC(=C([O-])c1cccc2c1OCCO2)c1nc2ccccc2o1 ZINC000067799305 400204431 /nfs/dbraw/zinc/20/44/31/400204431.db2.gz POZCCMLIZMXUJG-LBPRGKRZSA-N -1 0 320.304 3.089 50 30 DGEARM O=C1c2ccc(O)cc2CC/C1=C\c1ccc(-n2ccnc2)nc1 ZINC000170656998 400768796 /nfs/dbraw/zinc/76/87/96/400768796.db2.gz MGABDORGXWSNRK-OQLLNIDSSA-N -1 0 317.348 3.185 50 30 DGEARM COc1ccc([N+](=O)[O-])cc1/C=N/c1cccc(C(=O)[O-])c1 ZINC000000060056 431117826 /nfs/dbraw/zinc/11/78/26/431117826.db2.gz FXFBMQTXGCFLKA-CXUHLZMHSA-N -1 0 300.270 3.052 50 30 DGEARM N#CCCSc1ccccc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000004176924 431298101 /nfs/dbraw/zinc/29/81/01/431298101.db2.gz JLAQFQYLSLDPIB-UHFFFAOYSA-N -1 0 317.326 3.446 50 30 DGEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cc(Cl)ccc2O)c1[O-] ZINC000002756230 431267654 /nfs/dbraw/zinc/26/76/54/431267654.db2.gz XKSLSHARIBSTHQ-FRKPEAEDSA-N -1 0 322.704 3.419 50 30 DGEARM COc1cccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)c1 ZINC000008321917 431392141 /nfs/dbraw/zinc/39/21/41/431392141.db2.gz BZUQCRZTLNCSEE-BJMVGYQFSA-N -1 0 312.321 3.055 50 30 DGEARM C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(C(=O)[O-])cc1 ZINC000008719321 431407599 /nfs/dbraw/zinc/40/75/99/431407599.db2.gz RZUJSMXGUFBZAT-INIZCTEOSA-N -1 0 308.337 3.137 50 30 DGEARM N#CC(=C([O-])c1oc2ccccc2c(=O)c1Cl)c1ccccn1 ZINC000012559981 431516913 /nfs/dbraw/zinc/51/69/13/431516913.db2.gz JSIFENKJMKKAJU-LLVKDONJSA-N -1 0 324.723 3.331 50 30 DGEARM COc1ccc([N-]S(=O)(=O)c2ccccc2C#N)cc1Cl ZINC000016147641 431609756 /nfs/dbraw/zinc/60/97/56/431609756.db2.gz GUFLLSLHDMYNTC-UHFFFAOYSA-N -1 0 322.773 3.021 50 30 DGEARM CC(C)S(=O)(=O)[N-]C(=O)C[C@H](c1ccccc1)C(F)(F)F ZINC000078411409 431665590 /nfs/dbraw/zinc/66/55/90/431665590.db2.gz DJFLBWZXVATDCD-LLVKDONJSA-N -1 0 323.336 3.417 50 30 DGEARM COc1nc(C([O-])=C(C#N)c2nc(C)cs2)cc2ccccc21 ZINC000079350706 431724011 /nfs/dbraw/zinc/72/40/11/431724011.db2.gz HWRFKWBIPKTCJU-CYBMUJFWSA-N -1 0 323.377 3.498 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C#N)c(C)c1 ZINC000095976420 431930604 /nfs/dbraw/zinc/93/06/04/431930604.db2.gz UFOJKBSVAOXYHN-UHFFFAOYSA-N -1 0 304.346 3.115 50 30 DGEARM CC1=NN(c2ccccc2)C(=O)C1=CNc1cccc(C(=O)[O-])c1 ZINC000100944422 431983286 /nfs/dbraw/zinc/98/32/86/431983286.db2.gz YLFXKKSVOKZFPN-YDDPGSGASA-N -1 0 321.336 3.126 50 30 DGEARM CC1(C)CC(=O)C2=C(C1)NC(C(=O)[O-])=C[C@H]2c1cccs1 ZINC000100161742 431981016 /nfs/dbraw/zinc/98/10/16/431981016.db2.gz NUQWBCJZECCTIU-VIFPVBQESA-N -1 0 303.383 3.047 50 30 DGEARM CCn1nc(C)cc1C(=O)C(C#N)=C([O-])c1ccc(C)cc1C ZINC000102707520 431997134 /nfs/dbraw/zinc/99/71/34/431997134.db2.gz GVXCXRWZOFRMOM-OAHLLOKOSA-N -1 0 309.369 3.034 50 30 DGEARM CCC(=NN1CCOCC1)c1cc(Cl)cc(Cl)c1[O-] ZINC000254405268 432403661 /nfs/dbraw/zinc/40/36/61/432403661.db2.gz SHVCRGIGSGOUOI-UHFFFAOYSA-N -1 0 303.189 3.145 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)OCCC(C)C)s1 ZINC000049302263 525484268 /nfs/dbraw/zinc/48/42/68/525484268.db2.gz ODWYKKMHSOKWSD-NSHDSACASA-N -1 0 319.448 3.153 50 30 DGEARM CC(=CC(=O)[N-]S(=O)(=O)Cc1ccccc1C#N)C(C)(C)C ZINC000076759437 527523037 /nfs/dbraw/zinc/52/30/37/527523037.db2.gz YDCLAVCFMGCTJA-FMIVXFBMSA-N -1 0 320.414 3.337 50 30 DGEARM CCc1oc2ccccc2c1C=CC([O-])=C1C(=O)C=C(C)OC1=O ZINC000101006959 619120789 /nfs/dbraw/zinc/12/07/89/619120789.db2.gz RXCPUPOQBCOFQD-GFOMBABLSA-N -1 0 324.332 3.223 50 30 DGEARM CC(=O)Nc1ccc(C(=O)/C=C/c2cccc(C(=O)[O-])c2)cc1 ZINC000126588692 627564210 /nfs/dbraw/zinc/56/42/10/627564210.db2.gz ODERFDQTYMAFAR-BJMVGYQFSA-N -1 0 309.321 3.239 50 30 DGEARM CC(=CC(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1)C(C)(C)C ZINC000076759676 661997153 /nfs/dbraw/zinc/99/71/53/661997153.db2.gz DOEWPCBGMXOVPD-FMIVXFBMSA-N -1 0 320.414 3.337 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl ZINC000095393152 185351849 /nfs/dbraw/zinc/35/18/49/185351849.db2.gz CQTFYATWNJXGEH-RKDXNWHRSA-N -1 0 308.186 3.013 50 30 DGEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(F)cc1Cl ZINC000103503898 432011099 /nfs/dbraw/zinc/01/10/99/432011099.db2.gz BVIUIHVFWQXYFZ-CYBMUJFWSA-N -1 0 322.767 3.250 50 30 DGEARM COc1cc([O-])c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 ZINC000004100761 181073348 /nfs/dbraw/zinc/07/33/48/181073348.db2.gz UXUFMIJZNYXWDX-VMPITWQZSA-N -1 0 300.310 3.011 50 30 endogenous,in-man DGEARM COc1ccc(/C=C/C(=O)c2ccc(O)cc2[O-])cc1OC ZINC000004252557 181088493 /nfs/dbraw/zinc/08/84/93/181088493.db2.gz ZMMIEHPFMMRMMN-XVNBXDOJSA-N -1 0 300.310 3.011 50 30 biogenic,in-vitro DGEARM Cc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000004348945 181101336 /nfs/dbraw/zinc/10/13/36/181101336.db2.gz FVIRKLWAXSFGES-VCHYOVAHSA-N -1 0 302.341 3.261 50 30 DGEARM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccccn2)c1 ZINC000004639692 181131521 /nfs/dbraw/zinc/13/15/21/181131521.db2.gz WSOUMXCPIMOBOU-VIZOYTHASA-N -1 0 322.118 3.209 50 30 DGEARM CCC[C@H]1CCc2c(C#N)c(NC(=O)CCC(=O)[O-])sc2C1 ZINC000005952205 181300205 /nfs/dbraw/zinc/30/02/05/181300205.db2.gz LSANYFLCSRIEIR-JTQLQIEISA-N -1 0 320.414 3.328 50 30 DGEARM C[C@@H](Oc1cccc(/C=C/C(=O)c2ccc(C#N)cc2)c1)C(=O)[O-] ZINC000058244900 184093791 /nfs/dbraw/zinc/09/37/91/184093791.db2.gz GPRTWIBJEBPKOL-UTSBKAFOSA-N -1 0 321.332 3.306 50 30 DGEARM CN(c1ccccc1)c1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000075283901 400570279 /nfs/dbraw/zinc/57/02/79/400570279.db2.gz VBAROXHGDCHQNX-UHFFFAOYSA-N -1 0 302.337 3.489 50 30 DGEARM CC(C)CCC(=O)[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000078612381 431686933 /nfs/dbraw/zinc/68/69/33/431686933.db2.gz XWJBUPPQUUJLQO-UHFFFAOYSA-N -1 0 314.794 3.293 50 30 DGEARM COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(C(=O)[O-])cc1)C2 ZINC000049537251 431941735 /nfs/dbraw/zinc/94/17/35/431941735.db2.gz QXHBIBDHMSLBHT-AUWJEWJLSA-N -1 0 324.332 3.224 50 30 biogenic DGEARM CC(C)[C@@H](Cc1ccccc1)C(=O)[N-]S(=O)(=O)CC1CC1 ZINC000096418164 431946658 /nfs/dbraw/zinc/94/66/58/431946658.db2.gz DGOSTASZTLERFL-OAHLLOKOSA-N -1 0 309.431 3.198 50 30 DGEARM CC(C)CCS(=O)(=O)[N-]C(=O)C1(c2ccccc2F)CC1 ZINC000096413648 431946749 /nfs/dbraw/zinc/94/67/49/431946749.db2.gz XPJVKUWEEUMSQB-UHFFFAOYSA-N -1 0 313.394 3.190 50 30 DGEARM N#CC(C(=O)NC1CCCC1)=C([O-])c1csc2c1CCCC2 ZINC000102389024 431993790 /nfs/dbraw/zinc/99/37/90/431993790.db2.gz BLYXLDKINCITAZ-CYBMUJFWSA-N -1 0 316.426 3.008 50 30 DGEARM Cc1ccoc1C([O-])=C(C#N)C(=O)[C@@H](C)Cc1ccccc1F ZINC000102740658 431998052 /nfs/dbraw/zinc/99/80/52/431998052.db2.gz YUZHHSIXHGEMSV-GXTWGEPZSA-N -1 0 313.328 3.498 50 30 DGEARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(C)cn1 ZINC000252540079 432382719 /nfs/dbraw/zinc/38/27/19/432382719.db2.gz ORZKKKVHFHFEJI-RGVLZGJSSA-N -1 0 306.369 3.236 50 30 DGEARM CC(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccccc1O ZINC000252640617 432384331 /nfs/dbraw/zinc/38/43/31/432384331.db2.gz YVTUDTFVQKVHBP-UHFFFAOYSA-N -1 0 318.340 3.048 50 30 DGEARM Cc1nc2cc(N=Cc3cccc([N+](=O)[O-])c3[O-])ccc2n1C ZINC000252637245 432384604 /nfs/dbraw/zinc/38/46/04/432384604.db2.gz XQMNDYXVZSKROL-UHFFFAOYSA-N -1 0 310.313 3.246 50 30 DGEARM CC(C)(C)CCS(=O)(=O)[N-]C(=O)Cc1ccccc1CC#N ZINC000097138784 332193227 /nfs/dbraw/zinc/19/32/27/332193227.db2.gz CXXYNEVSLVVUPF-UHFFFAOYSA-N -1 0 322.430 3.018 50 30 DGEARM COC(=O)C[C@@H](CC(C)C)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217644531 337383586 /nfs/dbraw/zinc/38/35/86/337383586.db2.gz PUYKVAACYDFUCQ-LLVKDONJSA-N -1 0 316.353 3.103 50 30 biogenic DGEARM C=CCNc1nc(-c2cc(C)n(CCC(=O)[O-])c2C)cs1 ZINC000024980381 518962598 /nfs/dbraw/zinc/96/25/98/518962598.db2.gz FCQLPCFKHJQFSV-UHFFFAOYSA-N -1 0 305.403 3.301 50 30 DGEARM COc1cccc(S(=O)(=O)[N-]C(=O)CCC2CCCC2)c1 ZINC000058186289 526243316 /nfs/dbraw/zinc/24/33/16/526243316.db2.gz VOBCVPZGTPFRKA-UHFFFAOYSA-N -1 0 311.403 3.311 50 30 DGEARM O=c1oc2ccccc2c([O-])c1C=Nc1cccc2[nH]ccc21 ZINC000828327356 627546893 /nfs/dbraw/zinc/54/68/93/627546893.db2.gz QCWXQTWHKVNNCC-JLHYYAGUSA-N -1 0 304.305 3.266 50 30 DGEARM CC(C)(C)c1ccc(C([O-])=C(C#N)C(=O)N2CCCCC2)cc1 ZINC000103502402 432010681 /nfs/dbraw/zinc/01/06/81/432010681.db2.gz VXXHXGUIPDZJHV-MRXNPFEDSA-N -1 0 312.413 3.319 50 30 DGEARM CC(C)(C)c1ccc(C([O-])=C(C#N)C(=O)N2CCCCC2)cc1 ZINC000103502405 432010691 /nfs/dbraw/zinc/01/06/91/432010691.db2.gz VXXHXGUIPDZJHV-INIZCTEOSA-N -1 0 312.413 3.319 50 30 DGEARM CCn1nc(C)c(C(=O)/C=C\c2ccc([N+](=O)[O-])c([O-])c2)c1C ZINC000103793286 432012324 /nfs/dbraw/zinc/01/23/24/432012324.db2.gz NGMKCTMPBNVCCP-VURMDHGXSA-N -1 0 315.329 3.030 50 30 DGEARM COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)c([O-])c1 ZINC000004024662 181063511 /nfs/dbraw/zinc/06/35/11/181063511.db2.gz VNJIXIJBFWSXDA-QHHAFSJGSA-N -1 0 312.321 3.068 50 30 biogenic DGEARM O=C(/C=C/c1cccnc1)c1cc(Br)ccc1[O-] ZINC000004845340 181162583 /nfs/dbraw/zinc/16/25/83/181162583.db2.gz OYJFXYTWHZAQPD-HWKANZROSA-N -1 0 304.143 3.446 50 30 DGEARM O=C([O-])C(=O)/C(=C\c1cccs1)c1ccc2ccccc2n1 ZINC000004869454 181166318 /nfs/dbraw/zinc/16/63/18/181166318.db2.gz ONRVIXLSPHMFOU-RAXLEYEMSA-N -1 0 309.346 3.491 50 30 DGEARM CCOC(=O)c1cc(-c2ccc(Cl)cc2)[n-]c(=O)c1C#N ZINC000008648839 181570866 /nfs/dbraw/zinc/57/08/66/181570866.db2.gz KLJHTDMISIQUDF-UHFFFAOYSA-N -1 0 302.717 3.156 50 30 DGEARM Cc1ccc(/C=C2\Oc3cc(OCC(=O)[O-])ccc3C2=O)cc1 ZINC000016291528 182039031 /nfs/dbraw/zinc/03/90/31/182039031.db2.gz FVMXLYDQRVGPSF-PXNMLYILSA-N -1 0 310.305 3.075 50 30 DGEARM CCOc1cc(C=NNc2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000016688280 182057481 /nfs/dbraw/zinc/05/74/81/182057481.db2.gz AFINWZJCKUPLRN-MHWRWJLKSA-N -1 0 301.302 3.145 50 30 DGEARM COC(=O)c1cccc(C([O-])=C(C#N)c2nc3ccccc3o2)c1 ZINC000058267806 184097905 /nfs/dbraw/zinc/09/79/05/184097905.db2.gz NGGBAJLSHMMUFZ-ZDUSSCGKSA-N -1 0 320.304 3.104 50 30 DGEARM C=CC[C@]1(C(=O)[O-])Nc2ccccc2N1C(=O)OC(C)(C)C ZINC000065337391 184325092 /nfs/dbraw/zinc/32/50/92/184325092.db2.gz CRQAWJMUMHLQEO-INIZCTEOSA-N -1 0 304.346 3.211 50 30 DGEARM COc1ccc([C@@H]2C[C@@H]2C(=O)C(C#N)=C([O-])c2ccoc2C)cc1 ZINC000242048143 533147364 /nfs/dbraw/zinc/14/73/64/533147364.db2.gz VTFQNYBOXXEANJ-YESZJQIVSA-N -1 0 323.348 3.292 50 30 DGEARM CC(=O)[N-]S(=O)(=O)c1ccc(N=NN2CCCCCC2)cc1 ZINC000012364312 400148207 /nfs/dbraw/zinc/14/82/07/400148207.db2.gz QIORWLRIECTVGV-UHFFFAOYSA-N -1 0 324.406 3.226 50 30 DGEARM COc1ccc2[nH]cc(/C=C3\Oc4cc(O)ccc4C3=O)c2c1 ZINC000165824987 400752728 /nfs/dbraw/zinc/75/27/28/400752728.db2.gz OEKKLBIHYARCAA-FMQZQXMHSA-N -1 0 307.305 3.498 50 30 biogenic DGEARM N#Cc1csc(/C=C/C(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000136505380 227050253 /nfs/dbraw/zinc/05/02/53/227050253.db2.gz RVHJFAUEXBHILW-DUXPYHPUSA-N -1 0 300.295 3.130 50 30 DGEARM C[C@@H](Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)C(=O)[O-] ZINC000000119322 431128251 /nfs/dbraw/zinc/12/82/51/431128251.db2.gz ZSVQOUARVRASOF-LLVKDONJSA-N -1 0 322.316 3.001 50 30 DGEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2cc(C)cc(C)c2)cc1 ZINC000000337659 431167858 /nfs/dbraw/zinc/16/78/58/431167858.db2.gz FNTLHVFCGBSMTC-UHFFFAOYSA-N -1 0 318.398 3.327 50 30 DGEARM COc1ccc(-c2nc(N3CCCCCC3)[n-]c(=O)c2C#N)cc1 ZINC000005817926 431311700 /nfs/dbraw/zinc/31/17/00/431311700.db2.gz BWEHUUSFLDRMHF-UHFFFAOYSA-N -1 0 324.384 3.110 50 30 DGEARM C#CCSc1nc(C)c(Cc2c(F)cccc2Cl)c(=O)[nH]1 ZINC000008648089 431402265 /nfs/dbraw/zinc/40/22/65/431402265.db2.gz KZPGTKKUUPOFMT-UHFFFAOYSA-N -1 0 322.792 3.187 50 30 DGEARM C=C(C)COc1ccccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000009822635 431447858 /nfs/dbraw/zinc/44/78/58/431447858.db2.gz CGHFLNWGORAJNY-ZIAGYGMSSA-N -1 0 317.385 3.471 50 30 DGEARM C=CCOc1ccccc1CN1c2ccc(C)cc2/C(=N/[O-])C1=O ZINC000046085163 431894377 /nfs/dbraw/zinc/89/43/77/431894377.db2.gz IGPVVJRTNSAUHM-ZZEZOPTASA-N -1 0 322.364 3.285 50 30 DGEARM CCC[C@H](C)C(=O)[N-]S(=O)(=O)c1cccc2cccnc21 ZINC000096442314 431950255 /nfs/dbraw/zinc/95/02/55/431950255.db2.gz SOOXMKQIRUNDMA-NSHDSACASA-N -1 0 306.387 3.316 50 30 DGEARM Cc1nc(-c2ccccc2)ccc1C(=O)[N-]S(=O)(=O)C(C)C ZINC000096500226 431954480 /nfs/dbraw/zinc/95/44/80/431954480.db2.gz BFLFXNAYPWLGQV-UHFFFAOYSA-N -1 0 318.398 3.100 50 30 DGEARM CC[C@H](NC(=O)c1ccc(C#N)c(O)c1)c1nc2ccccc2[nH]1 ZINC000225497128 432693013 /nfs/dbraw/zinc/69/30/13/432693013.db2.gz SATKBLAGRBFLQN-ZDUSSCGKSA-N -1 0 320.352 3.021 50 30 DGEARM Cc1sc(NC(=O)CCC(=O)[O-])c(C#N)c1-c1ccccc1 ZINC000006184219 302880379 /nfs/dbraw/zinc/88/03/79/302880379.db2.gz GQKVCYSSZJYGLT-UHFFFAOYSA-N -1 0 314.366 3.399 50 30 DGEARM COC(=O)C[C@H](CC(C)C)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217644438 337383567 /nfs/dbraw/zinc/38/35/67/337383567.db2.gz PUYKVAACYDFUCQ-NSHDSACASA-N -1 0 316.353 3.103 50 30 biogenic DGEARM Cc1cc([C@H](C)C(=O)[N-]S(=O)(=O)CC(C)(C)C)c(C)o1 ZINC000095396263 525501971 /nfs/dbraw/zinc/50/19/71/525501971.db2.gz PQTVFTMZSQYGRL-JTQLQIEISA-N -1 0 301.408 3.332 50 30 DGEARM O=C(/C=C\c1cc([O-])ccc1[N+](=O)[O-])c1ccc(F)c(F)c1 ZINC000098056359 656010406 /nfs/dbraw/zinc/01/04/06/656010406.db2.gz ONXGDGCUZJXBPM-KXFIGUGUSA-N -1 0 305.236 3.475 50 30 DGEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(C(C)(C)C)cc2)C(=O)O1 ZINC000033477524 660135139 /nfs/dbraw/zinc/13/51/39/660135139.db2.gz IBBBPQZCYKTBEQ-JEZWAEDTSA-N -1 0 312.365 3.212 50 30 DGEARM N#CCN(C(=O)c1ccc2[n-]c(=S)oc2c1)C1CCCC1 ZINC000074680193 185008636 /nfs/dbraw/zinc/00/86/36/185008636.db2.gz PEANBZXAQJGKRI-UHFFFAOYSA-N -1 0 301.371 3.399 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1 ZINC000076758568 185038758 /nfs/dbraw/zinc/03/87/58/185038758.db2.gz WSLVBTZQLFGVCY-NXEZZACHSA-N -1 0 308.186 3.013 50 30 DGEARM COc1ccc(C(=O)/C=C\c2ccsc2)cc1CC(=O)[O-] ZINC000096814805 185388754 /nfs/dbraw/zinc/38/87/54/185388754.db2.gz MRUYYMJHLWLFAF-RQOWECAXSA-N -1 0 302.351 3.280 50 30 DGEARM CSCC[C@@H](NC(=O)c1cc(C(C)(C)C)oc1C)C(=O)[O-] ZINC000082162336 185174532 /nfs/dbraw/zinc/17/45/32/185174532.db2.gz WFOGPUUAMVNMPS-LLVKDONJSA-N -1 0 313.419 3.396 50 30 DGEARM O=C([O-])C(C(=O)[C@@H]1C[C@@H]1c1ccccc1)=C1SCCS1 ZINC000006940036 304027083 /nfs/dbraw/zinc/02/70/83/304027083.db2.gz ZHNGWBFWEMYEET-GHMZBOCLSA-N -1 0 306.408 3.135 50 30 DGEARM N#Cc1c(SCC(=O)[O-])nc2c(c1-c1ccco1)CCCC2 ZINC000003152460 180986831 /nfs/dbraw/zinc/98/68/31/180986831.db2.gz QTISFWVNCSCDDO-UHFFFAOYSA-N -1 0 314.366 3.269 50 30 DGEARM Cc1ccc2nc3[n-]c(NN=Cc4ccccc4F)nnc-3c2c1 ZINC000004322272 181097765 /nfs/dbraw/zinc/09/77/65/181097765.db2.gz VDONBIMYDQNEMG-DJKKODMXSA-N -1 0 320.331 3.400 50 30 DGEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1 ZINC000004865729 181165032 /nfs/dbraw/zinc/16/50/32/181165032.db2.gz OCUOJWCVAXLICN-OQLLNIDSSA-N -1 0 300.343 3.091 50 30 DGEARM CCc1nc(SCc2c(F)cccc2Cl)[n-]c(=O)c1C#N ZINC000005238891 181220548 /nfs/dbraw/zinc/22/05/48/181220548.db2.gz VRFCUEUFMPEJIY-UHFFFAOYSA-N -1 0 323.780 3.289 50 30 DGEARM Cc1cc(S[C@H](C)C(=O)[O-])n2c3ccccc3nc2c1C#N ZINC000169615878 432071592 /nfs/dbraw/zinc/07/15/92/432071592.db2.gz CAUUPVQSWSYRID-SNVBAGLBSA-N -1 0 311.366 3.233 50 30 DGEARM C=CCN(CCc1ccccc1)C(=O)c1s[n-]c(=O)c1Cl ZINC000252498978 202853819 /nfs/dbraw/zinc/85/38/19/202853819.db2.gz RSBRBHPNTLRLQU-UHFFFAOYSA-N -1 0 322.817 3.373 50 30 DGEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)CCCC2)C1=CCCC1 ZINC000096473890 193660379 /nfs/dbraw/zinc/66/03/79/193660379.db2.gz CFOZRQZAIVJIQE-UHFFFAOYSA-N -1 0 305.399 3.321 50 30 DGEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc3ccccc23)C(=O)O1 ZINC000105639294 194117316 /nfs/dbraw/zinc/11/73/16/194117316.db2.gz IDZYJCUSNBFVSQ-LPADLIQXSA-N -1 0 306.317 3.068 50 30 DGEARM COc1ccc(C(=O)C(C#N)=C([O-])c2ccc(C)c(OC)c2)cc1 ZINC000103503148 533355185 /nfs/dbraw/zinc/35/51/85/533355185.db2.gz SKSOAVXKBONNMF-INIZCTEOSA-N -1 0 323.348 3.218 50 30 DGEARM C[C@H](Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)C(=O)[O-] ZINC000000119316 431128905 /nfs/dbraw/zinc/12/89/05/431128905.db2.gz ZSVQOUARVRASOF-NSHDSACASA-N -1 0 322.316 3.001 50 30 DGEARM O=C([O-])c1ccc(NC=CC(=O)c2ccc(F)cc2)cc1O ZINC000002368889 431251776 /nfs/dbraw/zinc/25/17/76/431251776.db2.gz IATSMMJQRUUCTP-BQYQJAHWSA-N -1 0 301.273 3.038 50 30 DGEARM CCN(C(=O)N=S(=O)([O-])c1ccc(C)cc1)c1ccccc1 ZINC000003257555 431290980 /nfs/dbraw/zinc/29/09/80/431290980.db2.gz QNQXDKLXQJICCV-UHFFFAOYSA-N -1 0 318.398 3.124 50 30 DGEARM Cc1ccc2nsnc2c1/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000005754729 431311939 /nfs/dbraw/zinc/31/19/39/431311939.db2.gz KADBKOGZXIVYPC-VIZOYTHASA-N -1 0 314.326 3.364 50 30 DGEARM Cc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c(C#N)c1C ZINC000002748822 431265770 /nfs/dbraw/zinc/26/57/70/431265770.db2.gz TWHNUWXFSRUUQG-QWRGUYRKSA-N -1 0 306.387 3.066 50 30 DGEARM CCOc1cc(C#N)c(Br)c(Br)c1[O-] ZINC000002801508 431269744 /nfs/dbraw/zinc/26/97/44/431269744.db2.gz MFOYUMYOZXEHIH-UHFFFAOYSA-N -1 0 320.968 3.188 50 30 DGEARM C=CCC(CC=C)(CNC(=O)CCC(=O)[O-])c1ccccc1 ZINC000002861373 431273184 /nfs/dbraw/zinc/27/31/84/431273184.db2.gz CIGSFXVDZZEHAA-UHFFFAOYSA-N -1 0 301.386 3.058 50 30 DGEARM COc1cc([N+](=O)[O-])cc(C=NNc2ccc(C)cc2)c1[O-] ZINC000076261810 431537453 /nfs/dbraw/zinc/53/74/53/431537453.db2.gz POWACBUZTCKAMB-CXUHLZMHSA-N -1 0 301.302 3.063 50 30 DGEARM O=[N+]([O-])c1ccc([O-])c(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000013302496 431551992 /nfs/dbraw/zinc/55/19/92/431551992.db2.gz NOFFSRRCQHABEJ-OVCLIPMQSA-N -1 0 314.326 3.356 50 30 DGEARM N#Cc1ccc(CSc2nnc(-c3ccccc3)c(=O)[n-]2)cc1 ZINC000016622721 431613022 /nfs/dbraw/zinc/61/30/22/431613022.db2.gz JCFLIIGKROQPCB-UHFFFAOYSA-N -1 0 320.377 3.408 50 30 DGEARM O=[N+]([O-])c1cccc(C=NNc2ccc3ccccc3n2)c1[O-] ZINC000033849272 431816617 /nfs/dbraw/zinc/81/66/17/431816617.db2.gz RLGCDBYMJUKHRX-LICLKQGHSA-N -1 0 308.297 3.295 50 30 in-vitro DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)CCOCC(C)C)c(C)c1 ZINC000048476734 431926685 /nfs/dbraw/zinc/92/66/85/431926685.db2.gz WNVKLWCHDXQZNV-UHFFFAOYSA-N -1 0 313.419 3.011 50 30 DGEARM CN(C)c1ccc(/C=C/C(=O)c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000049538704 431942004 /nfs/dbraw/zinc/94/20/04/431942004.db2.gz CJZMNTNCYYHKFO-WEVVVXLNSA-N -1 0 312.325 3.263 50 30 DGEARM CCOc1ccccc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100005591 431980210 /nfs/dbraw/zinc/98/02/10/431980210.db2.gz MKJWZAZXSNSARN-LVZFUZTISA-N -1 0 322.368 3.276 50 30 DGEARM Cc1c(C(=O)Nc2nc(C#N)c(C#N)[n-]2)oc2c1c(C)ccc2C ZINC000057168986 431991057 /nfs/dbraw/zinc/99/10/57/431991057.db2.gz QWEKONBPJOXTFB-UHFFFAOYSA-N -1 0 319.324 3.077 50 30 DGEARM Cc1nc2cc(N=Cc3cc([N+](=O)[O-])ccc3[O-])ccc2n1C ZINC000252615838 432384681 /nfs/dbraw/zinc/38/46/81/432384681.db2.gz JVTAXPMISWJPRG-UHFFFAOYSA-N -1 0 310.313 3.246 50 30 DGEARM CCON=Cc1cc(Br)cc(Br)c1[O-] ZINC000254295857 432402423 /nfs/dbraw/zinc/40/24/23/432402423.db2.gz ZYSQHNIKGGOZTM-UHFFFAOYSA-N -1 0 322.984 3.288 50 30 DGEARM Cc1nc2ccccc2n1N=Cc1cc(O)c(O)c(Cl)c1 ZINC000254500610 432402866 /nfs/dbraw/zinc/40/28/66/432402866.db2.gz DOQRCGOFLFNCED-UHFFFAOYSA-N -1 0 301.733 3.292 50 30 DGEARM COc1ccc2c(c1)C(=O)/C(=C\c1ccc(C(=O)[O-])cc1)CO2 ZINC000096993441 295256318 /nfs/dbraw/zinc/25/63/18/295256318.db2.gz GUILMHAISWZXDW-JYRVWZFOSA-N -1 0 310.305 3.052 50 30 DGEARM O=C(CCc1ccccc1)[N-]S(=O)(=O)Cc1ccccc1 ZINC000048594892 527194379 /nfs/dbraw/zinc/19/43/79/527194379.db2.gz CFLVAUDXGHFNGA-UHFFFAOYSA-N -1 0 303.383 3.106 50 30 DGEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc2cc[nH]c2c1 ZINC000828327388 627546913 /nfs/dbraw/zinc/54/69/13/627546913.db2.gz QQRMLPQJMUDVRJ-GXDHUFHOSA-N -1 0 304.305 3.266 50 30 DGEARM COc1cc(C=NNc2cccc(C)c2)cc([N+](=O)[O-])c1[O-] ZINC000254489839 658110468 /nfs/dbraw/zinc/11/04/68/658110468.db2.gz INAPLNYGVANVAA-UHFFFAOYSA-N -1 0 301.302 3.063 50 30 DGEARM O=C([O-])c1ccc(N=NC=CCc2ccccc2[N+](=O)[O-])cc1 ZINC000254791764 658179558 /nfs/dbraw/zinc/17/95/58/658179558.db2.gz RIQJRDLUIUGNFI-CEHMEXDESA-N -1 0 311.297 3.404 50 30 DGEARM N#CCCn1cc(/C=C\C(=O)[O-])c(-c2ccc(Cl)cc2)n1 ZINC000096839656 185389253 /nfs/dbraw/zinc/38/92/53/185389253.db2.gz RNOCCXITAPBGLG-DAXSKMNVSA-N -1 0 301.733 3.215 50 30 DGEARM CCC[C@@H](C)S(=O)(=O)[N-]C(=O)C[C@H](C)c1c(C)noc1C ZINC000095436852 185365144 /nfs/dbraw/zinc/36/51/44/185365144.db2.gz AFYNBDABEAJNGK-VHSXEESVSA-N -1 0 316.423 3.260 50 30 DGEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2)cc1 ZINC000001301850 180854101 /nfs/dbraw/zinc/85/41/01/180854101.db2.gz OXDQTRZKPCFQRQ-GZTJUZNOSA-N -1 0 310.382 3.498 50 30 DGEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc([N+](=O)[O-])ccc2F)c1 ZINC000004177932 181082504 /nfs/dbraw/zinc/08/25/04/181082504.db2.gz XWSMXDUBBJODPB-VIZOYTHASA-N -1 0 305.221 3.098 50 30 DGEARM CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])c1C#N ZINC000004144672 181078798 /nfs/dbraw/zinc/07/87/98/181078798.db2.gz NELBBNFHJUDEQE-VXGBXAGGSA-N -1 0 320.414 3.320 50 30 DGEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(F)cc1F ZINC000004384875 181104923 /nfs/dbraw/zinc/10/49/23/181104923.db2.gz KPLAWKQOZPMNPF-FLIBITNWSA-N -1 0 301.248 3.063 50 30 DGEARM Cc1cccc2c1nc1[n-]c(NN=Cc3cccs3)nnc2-1 ZINC000004471683 181111569 /nfs/dbraw/zinc/11/15/69/181111569.db2.gz MQZYZNFMVMNDAI-PXNMLYILSA-N -1 0 308.370 3.322 50 30 DGEARM CC(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccccc1 ZINC000004577535 181126788 /nfs/dbraw/zinc/12/67/88/181126788.db2.gz DPSGODHTBNHUMF-RGVLZGJSSA-N -1 0 302.341 3.342 50 30 DGEARM COc1cc(Cl)cc(C=NNc2ccc(C(=O)[O-])cc2)c1O ZINC000004647095 181131391 /nfs/dbraw/zinc/13/13/91/181131391.db2.gz TYXSVEVXYYFHTJ-CAOOACKPSA-N -1 0 320.732 3.198 50 30 DGEARM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccn2)c1[O-] ZINC000004640198 181131473 /nfs/dbraw/zinc/13/14/73/181131473.db2.gz OCCHNKSQYYDJRF-VIZOYTHASA-N -1 0 322.118 3.209 50 30 DGEARM CC(=NNc1ccc(C)cc1)/C(=N/[O-])C(=O)Nc1ccccc1 ZINC000005682904 181272330 /nfs/dbraw/zinc/27/23/30/181272330.db2.gz HGFHZYAYFSOMJX-BDPPCBAMSA-N -1 0 310.357 3.252 50 30 DGEARM Oc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1O ZINC000005995982 181304276 /nfs/dbraw/zinc/30/42/76/181304276.db2.gz JXNGUKOQXYTAHV-CXUHLZMHSA-N -1 0 318.402 3.282 50 30 DGEARM N#Cc1ccc(NC(=O)CC2(CC(=O)[O-])CCCCC2)cc1 ZINC000006590093 181358715 /nfs/dbraw/zinc/35/87/15/181358715.db2.gz YRECTDAOZBLOML-UHFFFAOYSA-N -1 0 300.358 3.312 50 30 DGEARM Cc1ccc(C(=O)/C=C/c2cccc(OCCC(=O)[O-])c2)o1 ZINC000058244647 184093904 /nfs/dbraw/zinc/09/39/04/184093904.db2.gz PFNPKTTYYKJWNC-VOTSOKGWSA-N -1 0 300.310 3.338 50 30 DGEARM COc1ccc([C@@H]2C[C@@H]2C(=O)C(C#N)=C([O-])c2ccoc2C)cc1 ZINC000229401114 533147317 /nfs/dbraw/zinc/14/73/17/533147317.db2.gz VTFQNYBOXXEANJ-ULQDDVLXSA-N -1 0 323.348 3.292 50 30 DGEARM O=C([O-])c1cc(/C=C2\Oc3ccc(Cl)cc3C2=O)ccc1O ZINC000299738206 257256314 /nfs/dbraw/zinc/25/63/14/257256314.db2.gz JKZTXKYSOMTNOU-NSIKDUERSA-N -1 0 316.696 3.360 50 30 DGEARM C=C(C)Cn1c(=O)c2cc(Br)ccc2[n-]c1=S ZINC000005817045 257265781 /nfs/dbraw/zinc/26/57/81/257265781.db2.gz GUKWMILUKXTRIG-UHFFFAOYSA-N -1 0 311.204 3.398 50 30 DGEARM CCOC(=O)/C(=N/[O-])C1=NC2(CCCCC2)Cc2ccccc21 ZINC000000436317 285628707 /nfs/dbraw/zinc/62/87/07/285628707.db2.gz GKKDVQDDTHQXDY-CAPFRKAQSA-N -1 0 314.385 3.128 50 30 DGEARM O=C([O-])COc1cccc(C(=O)/C=C\c2cccnc2Cl)c1 ZINC000606446291 400914164 /nfs/dbraw/zinc/91/41/64/400914164.db2.gz WJRBIVRPVISFQE-SREVYHEPSA-N -1 0 317.728 3.095 50 30 DGEARM N#Cc1cccc(NC(=O)c2cc(Br)ccc2[O-])c1 ZINC000003159163 431284128 /nfs/dbraw/zinc/28/41/28/431284128.db2.gz JUUZYMRCWYIJCO-UHFFFAOYSA-N -1 0 317.142 3.279 50 30 DGEARM O=C(/C=C/c1ccc2c(c1)OCCO2)c1cc(F)ccc1[O-] ZINC000004247138 431297927 /nfs/dbraw/zinc/29/79/27/431297927.db2.gz OHWZIIALEMARKC-DAFODLJHSA-N -1 0 300.285 3.199 50 30 DGEARM Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])c(C#N)c1C ZINC000002748821 431266664 /nfs/dbraw/zinc/26/66/64/431266664.db2.gz TWHNUWXFSRUUQG-GHMZBOCLSA-N -1 0 306.387 3.066 50 30 DGEARM C=CCn1c(SCC(=O)[O-])nnc1-c1cc2ccccc2o1 ZINC000009031038 431421736 /nfs/dbraw/zinc/42/17/36/431421736.db2.gz SZSBKWSOXCRUDS-UHFFFAOYSA-N -1 0 315.354 3.054 50 30 DGEARM C=CCc1c(C)nc2c(-c3ccccc3OC)c(C)[n-]n2c1=O ZINC000009485870 431437614 /nfs/dbraw/zinc/43/76/14/431437614.db2.gz ILSSUCCIJVRWHS-UHFFFAOYSA-N -1 0 309.369 3.044 50 30 DGEARM N#Cc1nc(Oc2ccc(-c3ccccc3)cc2)c(=O)[n-]c1C#N ZINC000012741228 431526691 /nfs/dbraw/zinc/52/66/91/431526691.db2.gz QSXSNCRODSOHIK-UHFFFAOYSA-N -1 0 314.304 3.385 50 30 DGEARM COc1ccccc1/C=C/C(=O)c1cc(NC(C)=O)ccc1[O-] ZINC000032502241 431782292 /nfs/dbraw/zinc/78/22/92/431782292.db2.gz YECSMTBOWXTLFJ-VQHVLOKHSA-N -1 0 311.337 3.255 50 30 biogenic DGEARM Cc1[n-][nH]c(=O)c1N=Nc1ccc(Br)c(Cl)c1 ZINC000095082633 431921341 /nfs/dbraw/zinc/92/13/41/431921341.db2.gz ZNITVEQHGKLOHP-UHFFFAOYSA-N -1 0 315.558 3.216 50 30 DGEARM O=C(CC[C@H]1CCCO1)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000048461399 431926546 /nfs/dbraw/zinc/92/65/46/431926546.db2.gz NLCSQJBJJLEDIF-MRVPVSSYSA-N -1 0 323.823 3.006 50 30 DGEARM O=C(COC1CCCC1)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000048461197 431926668 /nfs/dbraw/zinc/92/66/68/431926668.db2.gz JWCJIHGSIVWYQG-UHFFFAOYSA-N -1 0 323.823 3.006 50 30 DGEARM Cc1c(C=Cc2cccc(C(F)(F)F)c2)n[n-]c(=O)c1C#N ZINC000096248578 431944131 /nfs/dbraw/zinc/94/41/31/431944131.db2.gz HKNQQPWCCXFCGE-WAYWQWQTSA-N -1 0 305.259 3.139 50 30 DGEARM O=C(CCc1ccccc1)[N-]S(=O)(=O)c1cncc(Cl)c1 ZINC000096485119 431953608 /nfs/dbraw/zinc/95/36/08/431953608.db2.gz ACWQZGYFRMRBLK-UHFFFAOYSA-N -1 0 324.789 3.013 50 30 DGEARM COc1ccc(/C=C\C(=O)c2ccc(O)c(OC)c2)cc1O ZINC000096792758 431956301 /nfs/dbraw/zinc/95/63/01/431956301.db2.gz ZKKWISYXRLTNAD-UTCJRWHESA-N -1 0 300.310 3.011 50 30 DGEARM Cc1nc(C)c(S(=O)(=O)[N-]C(=O)[C@@H](C)c2ccccc2)s1 ZINC000097107096 431961084 /nfs/dbraw/zinc/96/10/84/431961084.db2.gz ICVMEXXUQIEWGO-VIFPVBQESA-N -1 0 324.427 3.209 50 30 DGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000100222973 431981192 /nfs/dbraw/zinc/98/11/92/431981192.db2.gz PYVWIGHOCXUCKZ-CCEZHUSRSA-N -1 0 323.373 3.207 50 30 DGEARM O=C(C=C([O-])c1cccc(Cl)c1)C(=O)Nc1nccs1 ZINC000100692060 431982435 /nfs/dbraw/zinc/98/24/35/431982435.db2.gz FWPBDNZTSMLSPY-XFFZJAGNSA-N -1 0 308.746 3.060 50 30 DGEARM Cc1ccc([C@@H]2C=C(C(=O)[O-])NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000102411717 431993597 /nfs/dbraw/zinc/99/35/97/431993597.db2.gz GWDJQUQXYZSAMW-ZDUSSCGKSA-N -1 0 311.381 3.294 50 30 DGEARM Cc1cc(C)n(N=Cc2cc(Cl)cc(Cl)c2[O-])c(=O)c1 ZINC000252462815 432376351 /nfs/dbraw/zinc/37/63/51/432376351.db2.gz WNOSYZDWVAPALN-UHFFFAOYSA-N -1 0 311.168 3.360 50 30 DGEARM CN(CCC/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1 ZINC000023425170 522698640 /nfs/dbraw/zinc/69/86/40/522698640.db2.gz WLFCTQDREALENF-QGOAFFKASA-N -1 0 313.357 3.246 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)OCCC(C)C)s1 ZINC000049302261 525483699 /nfs/dbraw/zinc/48/36/99/525483699.db2.gz ODWYKKMHSOKWSD-LLVKDONJSA-N -1 0 319.448 3.153 50 30 DGEARM COc1cccc(/C=C/C(=O)c2ccc(C(=O)[O-])s2)c1OC ZINC000027123221 525761923 /nfs/dbraw/zinc/76/19/23/525761923.db2.gz ZNJKRBHHGIEWJT-VOTSOKGWSA-N -1 0 318.350 3.360 50 30 DGEARM C=CCOc1ccccc1C[N+]1c2ccc(C)cc2C(=N[O-])C1=O ZINC000343516890 526952231 /nfs/dbraw/zinc/95/22/31/526952231.db2.gz IABYESOUNORXTO-UHFFFAOYSA-N -1 0 322.364 3.250 50 30 DGEARM O=[N+]([O-])c1cc(C=NN=c2[nH]c3ccccc3s2)ccc1[O-] ZINC000036032852 527326223 /nfs/dbraw/zinc/32/62/23/527326223.db2.gz GPEVFWSTIKKLTH-OVCLIPMQSA-N -1 0 314.326 3.356 50 30 DGEARM O=[N+]([O-])c1cccc(C=NNc2cccc3cccnc32)c1[O-] ZINC000036047263 527385037 /nfs/dbraw/zinc/38/50/37/527385037.db2.gz GOORYYXBTRMYNB-VCHYOVAHSA-N -1 0 308.297 3.295 50 30 DGEARM O=C([O-])CSc1ccc(C(=O)/C=C/c2cccnc2)cc1F ZINC000057816181 527620917 /nfs/dbraw/zinc/62/09/17/527620917.db2.gz JRWLBNUXTUTEJI-HWKANZROSA-N -1 0 317.341 3.294 50 30 DGEARM O=C([O-])c1csc(/C=C\C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000222323234 627240861 /nfs/dbraw/zinc/24/08/61/627240861.db2.gz NEOFDJYEJCIAPS-PLNGDYQASA-N -1 0 303.295 3.251 50 30 DGEARM O=c1oc2ccccc2c([O-])c1C=Nc1cccc2ncccc12 ZINC000105021970 627486033 /nfs/dbraw/zinc/48/60/33/627486033.db2.gz LDSGSGYFAJYAPB-SDNWHVSQSA-N -1 0 316.316 3.333 50 30 DGEARM C=C(C)COc1ccc(C(=O)N[C@H](CCC)CC(=O)[O-])cc1 ZINC000055200415 656869354 /nfs/dbraw/zinc/86/93/54/656869354.db2.gz HUXLGGJBPSDFEM-CQSZACIVSA-N -1 0 305.374 3.015 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)s1 ZINC000076760532 185039213 /nfs/dbraw/zinc/03/92/13/185039213.db2.gz LUKCCYSZDAMDFR-UHFFFAOYSA-N -1 0 301.311 3.044 50 30 DGEARM O=C([O-])CNC(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000082108702 192356568 /nfs/dbraw/zinc/35/65/68/192356568.db2.gz LFJPOQUBXUYQKU-UHFFFAOYSA-N -1 0 306.321 3.291 50 30 DGEARM Cc1ccc(C2=NN=C([N-]C(=O)C(F)(F)F)SC2)cc1 ZINC000000528723 180814011 /nfs/dbraw/zinc/81/40/11/180814011.db2.gz YAWKVLMARDJGDW-UHFFFAOYSA-N -1 0 301.293 3.321 50 30 DGEARM C=C(C)COc1ccc2c(C)c(CCC(=O)[O-])c(=O)oc2c1C ZINC000004045006 181066654 /nfs/dbraw/zinc/06/66/54/181066654.db2.gz VJBAUCJMOJZEEI-UHFFFAOYSA-N -1 0 316.353 3.382 50 30 biogenic DGEARM COc1cc([O-])c(C(=O)/C=C/c2ccc(F)cc2)c(OC)c1 ZINC000004100771 181073343 /nfs/dbraw/zinc/07/33/43/181073343.db2.gz WZCYSJXPWSPCHO-VMPITWQZSA-N -1 0 302.301 3.445 50 30 DGEARM C=CCC1(CC=C)CCCN1C(=O)c1[n-]c(=O)nc2ccccc21 ZINC000067790732 432041253 /nfs/dbraw/zinc/04/12/53/432041253.db2.gz QNPSTOIXFZVPST-UHFFFAOYSA-N -1 0 323.396 3.462 50 30 DGEARM O=[N+]([O-])c1ccc(Oc2ccc(/C=N/[O-])cc2)c([N+](=O)[O-])c1 ZINC000004833156 181158849 /nfs/dbraw/zinc/15/88/49/181158849.db2.gz PXVZCMNGFFIFGT-RIYZIHGNSA-N -1 0 303.230 3.103 50 30 DGEARM C=CCn1c(=O)c(C(=O)Nc2ccccc2)c([O-])c2ccccc21 ZINC000005685804 181271751 /nfs/dbraw/zinc/27/17/51/181271751.db2.gz GUKNTOGWXLTLSR-UHFFFAOYSA-N -1 0 320.348 3.145 50 30 DGEARM N#CCCn1cc(/C=C/C(=O)[O-])c(-c2ccc(Cl)cc2)n1 ZINC000005972799 181302763 /nfs/dbraw/zinc/30/27/63/181302763.db2.gz RNOCCXITAPBGLG-QPJJXVBHSA-N -1 0 301.733 3.215 50 30 DGEARM COc1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1OC ZINC000006341176 181332243 /nfs/dbraw/zinc/33/22/43/181332243.db2.gz OLYUYUJVNSXGGP-WEVVVXLNSA-N -1 0 312.321 3.298 50 30 DGEARM COc1ccc(/C=C\C(=O)C(C(=O)[O-])=C2SCCS2)cc1 ZINC000006678121 181369510 /nfs/dbraw/zinc/36/95/10/181369510.db2.gz CIGHLURBFNHDGV-DAXSKMNVSA-N -1 0 322.407 3.054 50 30 DGEARM COc1ccc(-c2nc(-c3cccs3)[n-]c(=O)c2C#N)cc1 ZINC000040542903 183099209 /nfs/dbraw/zinc/09/92/09/183099209.db2.gz JWJLFVUHZOGJTJ-UHFFFAOYSA-N -1 0 309.350 3.046 50 30 DGEARM O=C([O-])c1cc(/C=C2\Oc3c(cccc3Cl)C2=O)ccc1O ZINC000299738321 257256461 /nfs/dbraw/zinc/25/64/61/257256461.db2.gz VEQFPIKGTZIGQA-QPEQYQDCSA-N -1 0 316.696 3.360 50 30 DGEARM COc1ccc(C(=O)C(C#N)=C([O-])c2ccc(C)c(OC)c2)cc1 ZINC000103503149 533353378 /nfs/dbraw/zinc/35/33/78/533353378.db2.gz SKSOAVXKBONNMF-MRXNPFEDSA-N -1 0 323.348 3.218 50 30 DGEARM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)C2=CCCCCC2)c1 ZINC000097164124 270003477 /nfs/dbraw/zinc/00/34/77/270003477.db2.gz SJEPYFJFGYSCDE-UHFFFAOYSA-N -1 0 318.398 3.235 50 30 DGEARM N#Cc1ccc(NC(=O)C[C@H](CC(=O)[O-])c2ccccc2)cc1 ZINC000000153147 431136582 /nfs/dbraw/zinc/13/65/82/431136582.db2.gz VYOBOHDDWPSIJM-OAHLLOKOSA-N -1 0 308.337 3.145 50 30 DGEARM COc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccco1 ZINC000001245008 431216653 /nfs/dbraw/zinc/21/66/53/431216653.db2.gz PVISCAOOUBWELI-OQLLNIDSSA-N -1 0 300.343 3.091 50 30 DGEARM COc1ccc(N=C(CC(=O)c2ccc(C)cc2)C(=O)[O-])cc1 ZINC000002333159 431248726 /nfs/dbraw/zinc/24/87/26/431248726.db2.gz LUMALXCSHXOCJM-WJDWOHSUSA-N -1 0 311.337 3.267 50 30 DGEARM O=C([O-])C(C(=O)[C@@H]1C[C@H]1c1ccccc1)=C1SCCS1 ZINC000006940033 431328104 /nfs/dbraw/zinc/32/81/04/431328104.db2.gz ZHNGWBFWEMYEET-WDEREUQCSA-N -1 0 306.408 3.135 50 30 DGEARM COC(=O)N=c1[n-]nc(-c2ccc(Br)cc2)s1 ZINC000017206096 431614737 /nfs/dbraw/zinc/61/47/37/431614737.db2.gz XUEGKPBTHNYQEV-UHFFFAOYSA-N -1 0 314.164 3.160 50 30 DGEARM COc1ccc(C(=O)/C=C\c2ccc(OC)c(OC)c2)c([O-])c1 ZINC000017376895 431616670 /nfs/dbraw/zinc/61/66/70/431616670.db2.gz SKTAHPCCLORHHM-YWEYNIOJSA-N -1 0 314.337 3.314 50 30 DGEARM O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000038141478 431855147 /nfs/dbraw/zinc/85/51/47/431855147.db2.gz PXUULQAPEKKVAH-UHFFFAOYSA-N -1 0 314.050 3.175 50 30 in-vitro DGEARM N#CC(=C([O-])c1ccn(-c2ccccc2Cl)n1)c1ccccn1 ZINC000051898261 431952725 /nfs/dbraw/zinc/95/27/25/431952725.db2.gz HRKPQPAOWAQONP-LBPRGKRZSA-N -1 0 322.755 3.411 50 30 DGEARM Cc1ccc(NC=CC([O-])=C2C(=O)CC(C)(C)CC2=O)cc1C ZINC000100102445 431980632 /nfs/dbraw/zinc/98/06/32/431980632.db2.gz KIGIMGJCAZILRU-FPLPWBNLSA-N -1 0 313.397 3.373 50 30 DGEARM C=CCc1c(C)nc2c(-c3ccc(OC)cc3)c(C)[n-]n2c1=O ZINC000101328608 431983891 /nfs/dbraw/zinc/98/38/91/431983891.db2.gz WHFVZUTVNKUAJH-UHFFFAOYSA-N -1 0 309.369 3.456 50 30 DGEARM O=[N+]([O-])c1ccc([O-])c(C=Nc2ccccc2-c2c[nH]cn2)c1 ZINC000252595355 432384589 /nfs/dbraw/zinc/38/45/89/432384589.db2.gz CABVZBXQFCGJDA-UHFFFAOYSA-N -1 0 308.297 3.441 50 30 DGEARM Cc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000252603952 432385006 /nfs/dbraw/zinc/38/50/06/432385006.db2.gz FVIRKLWAXSFGES-UHFFFAOYSA-N -1 0 302.341 3.261 50 30 DGEARM COc1ccc(C(=O)/C=C\c2ccc3nccnc3c2)c([O-])c1 ZINC000221912104 432669668 /nfs/dbraw/zinc/66/96/68/432669668.db2.gz BJKHFIGVPSKPOK-CLTKARDFSA-N -1 0 306.321 3.240 50 30 DGEARM COc1ccc(F)cc1C(=O)/C=C/c1ccc(C(=O)[O-])cc1 ZINC000023609414 524295114 /nfs/dbraw/zinc/29/51/14/524295114.db2.gz UHSGZVIDEVWLRB-XBXARRHUSA-N -1 0 300.285 3.429 50 30 DGEARM COc1cc(C=NNc2ccc(C)cc2C)cc([N+](=O)[O-])c1[O-] ZINC000254819529 657072446 /nfs/dbraw/zinc/07/24/46/657072446.db2.gz YRBFZJSFHMMBJH-UHFFFAOYSA-N -1 0 315.329 3.372 50 30 DGEARM CCCc1ccc(C([O-])=C(C#N)C(=O)c2ccc(OC)nc2)cc1 ZINC000103332622 432007509 /nfs/dbraw/zinc/00/75/09/432007509.db2.gz JDQDBAGYLIRSAY-INIZCTEOSA-N -1 0 322.364 3.248 50 30 DGEARM COc1cccc(/N=C/c2cc(OC)cc([N+](=O)[O-])c2[O-])c1 ZINC000000060299 334962124 /nfs/dbraw/zinc/96/21/24/334962124.db2.gz YUKUOMJGMZGDIO-CXUHLZMHSA-N -1 0 302.286 3.068 50 30 DGEARM Cc1ccoc1C(=O)[N-]S(=O)(=O)Cc1ccccc1Cl ZINC000083791326 192383367 /nfs/dbraw/zinc/38/33/67/192383367.db2.gz IGMWNQRBNSADQC-UHFFFAOYSA-N -1 0 313.762 3.076 50 30 DGEARM N#Cc1c(NC(=O)CCCC(=O)[O-])sc2c1CCCCCC2 ZINC000005725567 181277319 /nfs/dbraw/zinc/27/73/19/181277319.db2.gz DBOFZEABJUMFSR-UHFFFAOYSA-N -1 0 320.414 3.472 50 30 DGEARM Cc1ccc2c(c1)/C(=N/[O-])C(=O)N2Cc1ccc(Cl)cc1 ZINC000005750919 181281060 /nfs/dbraw/zinc/28/10/60/181281060.db2.gz RBHVZSZLURHBGN-SDXDJHTJSA-N -1 0 300.745 3.374 50 30 DGEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)CCc2ccc(F)cc2)C1 ZINC000091468735 193060346 /nfs/dbraw/zinc/06/03/46/193060346.db2.gz IXNMWGQULYSDPO-SFHVURJKSA-N -1 0 319.376 3.028 50 30 DGEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)cc1 ZINC000097163998 193683954 /nfs/dbraw/zinc/68/39/54/193683954.db2.gz XXANFJKGGKCOOI-UHFFFAOYSA-N -1 0 304.371 3.094 50 30 DGEARM O=C([O-])COc1ccccc1/C=C1\Sc2ccccc2C1=O ZINC000017167128 182077608 /nfs/dbraw/zinc/07/76/08/182077608.db2.gz UQQZDCWZCKBBOR-DHDCSXOGSA-N -1 0 312.346 3.480 50 30 DGEARM COc1ccccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000018251569 182100799 /nfs/dbraw/zinc/10/07/99/182100799.db2.gz JMBLLVQEBSRMMP-UZUMKDMXSA-N -1 0 307.353 3.436 50 30 DGEARM O=C([O-])CCOc1cccc(/C=C2\Cc3ccccc3C2=O)c1 ZINC000060212497 184145595 /nfs/dbraw/zinc/14/55/95/184145595.db2.gz ZCNBQFVCHFOPMK-XNTDXEJSSA-N -1 0 308.333 3.363 50 30 DGEARM Cc1cccc(OCC[N+]2C(=O)C(=N[O-])c3cc(C)cc(C)c32)c1 ZINC000343516844 229126910 /nfs/dbraw/zinc/12/69/10/229126910.db2.gz BTPCETCPXAGCLL-UHFFFAOYSA-N -1 0 324.380 3.181 50 30 DGEARM C=C(C)Cn1c(SCC(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000000135352 277785815 /nfs/dbraw/zinc/78/58/15/277785815.db2.gz JKEXTTVYBWHLQL-UHFFFAOYSA-N -1 0 323.805 3.351 50 30 DGEARM C/C(=N\[O-])c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1C ZINC000000136453 431131917 /nfs/dbraw/zinc/13/19/17/431131917.db2.gz IHMRYASUXYEHBP-NGYBGAFCSA-N -1 0 318.686 3.446 50 30 DGEARM O=C([N-]S(=O)(=O)c1ccc(Cl)s1)c1ccccc1 ZINC000000206674 431144784 /nfs/dbraw/zinc/14/47/84/431144784.db2.gz BTWYTAFABDBTLE-UHFFFAOYSA-N -1 0 301.776 3.095 50 30 DGEARM O=C1NC(=O)C(=Cc2cccc(C#Cc3ccccc3)c2)S1 ZINC000001039851 431213028 /nfs/dbraw/zinc/21/30/28/431213028.db2.gz ZLVLXAGGQIHVLJ-VBKFSLOCSA-N -1 0 305.358 3.410 50 30 DGEARM CCOc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccco1 ZINC000001240027 431216792 /nfs/dbraw/zinc/21/67/92/431216792.db2.gz UNLBJKWUWUHLPC-MHWRWJLKSA-N -1 0 314.370 3.482 50 30 DGEARM O=C(CC1CCCC1)[N-]S(=O)(=O)c1cccc2ncccc21 ZINC000071803827 431289893 /nfs/dbraw/zinc/28/98/93/431289893.db2.gz RMYFGPYZTGGBIH-UHFFFAOYSA-N -1 0 318.398 3.460 50 30 DGEARM Fc1cccc(Cl)c1C=Nn1c(=S)[n-]nc1C(F)F ZINC000002789644 431269612 /nfs/dbraw/zinc/26/96/12/431269612.db2.gz ILYYTVUGBNXYSH-SYZQJQIISA-N -1 0 306.700 3.179 50 30 DGEARM COc1cc([N+](=O)[O-])cc(/C=N/c2c(C)cccc2O)c1[O-] ZINC000008556592 431402990 /nfs/dbraw/zinc/40/29/90/431402990.db2.gz JXJIQNRTDUJVDK-LZYBPNLTSA-N -1 0 302.286 3.074 50 30 DGEARM C=CCc1c(C)nc(Nc2nc(C)c3cccc(C)c3n2)[nH]c1=O ZINC000009288052 431426795 /nfs/dbraw/zinc/42/67/95/431426795.db2.gz VBZQCNZCJKNEFN-UHFFFAOYSA-N -1 0 321.384 3.110 50 30 DGEARM CCc1ccc(S(=O)([O-])=NC(=S)Nc2ccccc2)cc1 ZINC000013545193 431556980 /nfs/dbraw/zinc/55/69/80/431556980.db2.gz HQEGBBLRQUEPOS-UHFFFAOYSA-N -1 0 320.439 3.336 50 30 DGEARM Cc1csc(C(C#N)=C([O-])C=Cc2ccc(Cl)nc2)n1 ZINC000098053212 431977224 /nfs/dbraw/zinc/97/72/24/431977224.db2.gz LKNHHAFPHHVBGO-MORRKMRCSA-N -1 0 303.774 3.390 50 30 DGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C)cc1C ZINC000100399267 431981547 /nfs/dbraw/zinc/98/15/47/431981547.db2.gz FQUHMPHDVMXEOA-JZJYNLBNSA-N -1 0 306.369 3.494 50 30 DGEARM O=C(C=C([O-])c1ccc(F)cc1)C(=O)Nc1ccccc1F ZINC000101355449 431983942 /nfs/dbraw/zinc/98/39/42/431983942.db2.gz HBAIRXFDMKVEQO-DHDCSXOGSA-N -1 0 303.264 3.228 50 30 DGEARM COc1ccc(CN2C(=O)C(=N[O-])c3cc(C)cc(C)c32)cc1 ZINC000254440578 432403843 /nfs/dbraw/zinc/40/38/43/432403843.db2.gz GYCISCUGQAFFCO-UHFFFAOYSA-N -1 0 310.353 3.037 50 30 DGEARM CCCCCCCCNC(=O)c1c([O-])c2ccccc2[nH]c1=O ZINC000002023907 331468447 /nfs/dbraw/zinc/46/84/47/331468447.db2.gz QVPGMJGYGVOBME-UHFFFAOYSA-N -1 0 316.401 3.324 50 30 DGEARM COc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)c([O-])c1 ZINC000004252619 337385036 /nfs/dbraw/zinc/38/50/36/337385036.db2.gz ZPBDKGAFNCLNTD-JXMROGBWSA-N -1 0 314.337 3.314 50 30 DGEARM C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)[O-] ZINC000026461440 518613628 /nfs/dbraw/zinc/61/36/28/518613628.db2.gz SZSUAFPHEHNWRD-UHFFFAOYSA-N -1 0 302.326 3.074 50 30 biogenic DGEARM Cc1oc(C(C)C)cc1C([O-])=C(C#N)C(=O)NCc1ccccc1 ZINC000408516436 534543228 /nfs/dbraw/zinc/54/32/28/534543228.db2.gz BVRYNZPHGOPMRT-INIZCTEOSA-N -1 0 324.380 3.350 50 30 DGEARM Cc1nc(C)c(S(=O)(=O)[N-]C(=O)CCc2ccccc2)s1 ZINC000083150923 526737481 /nfs/dbraw/zinc/73/74/81/526737481.db2.gz JOLQPJKIHUPVMA-UHFFFAOYSA-N -1 0 324.427 3.038 50 30 DGEARM CCCc1nc(C)c(C(=O)[N-]S(=O)(=O)c2ccccc2)s1 ZINC000048407321 563698302 /nfs/dbraw/zinc/69/83/02/563698302.db2.gz MVUXXFWBJYBIRS-UHFFFAOYSA-N -1 0 324.427 3.098 50 30 DGEARM Cc1ccc(NC(=S)NN=Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000254308820 658077842 /nfs/dbraw/zinc/07/78/42/658077842.db2.gz SCCJDUZJEGAWHU-UHFFFAOYSA-N -1 0 313.382 3.014 50 30 DGEARM CC=C(C)C(=O)[N-]S(=O)(=O)Cc1cc(Cl)ccc1F ZINC000095445052 658529751 /nfs/dbraw/zinc/52/97/51/658529751.db2.gz XVDPXEYRPUDBBJ-BAQGIRSFSA-N -1 0 305.758 3.232 50 30 DGEARM Cc1csc(C(C#N)=C([O-])C=Cc2ccc(Cl)nc2)n1 ZINC000089492517 659692110 /nfs/dbraw/zinc/69/21/10/659692110.db2.gz LKNHHAFPHHVBGO-JRBALWBOSA-N -1 0 303.774 3.390 50 30 DGEARM CCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-] ZINC000095669587 185382962 /nfs/dbraw/zinc/38/29/62/185382962.db2.gz UXPUMTCLHVWFKC-UHFFFAOYSA-N -1 0 308.440 3.338 50 30 DGEARM [O-]c1c(Br)cc(Br)cc1/C=N\C1CC1 ZINC000105497055 432018711 /nfs/dbraw/zinc/01/87/11/432018711.db2.gz IOVFQGGCRIAERU-ACAGNQJTSA-N -1 0 318.996 3.499 50 30 DGEARM COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c([O-])c1 ZINC000004029960 181064164 /nfs/dbraw/zinc/06/41/64/181064164.db2.gz SKTAHPCCLORHHM-XBXARRHUSA-N -1 0 314.337 3.314 50 30 biogenic DGEARM Cc1ccc(/C=C2\Oc3cc(O[C@H](C)C(=O)[O-])ccc3C2=O)o1 ZINC000004085049 181071418 /nfs/dbraw/zinc/07/14/18/181071418.db2.gz MNGSGYQPYLOQMO-IIBSKXHVSA-N -1 0 314.293 3.056 50 30 biogenic DGEARM Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C/c1ccccn1 ZINC000004648793 181131592 /nfs/dbraw/zinc/13/15/92/181131592.db2.gz RNTVADCZJPMQAA-FNORWQNLSA-N -1 0 307.305 3.098 50 30 DGEARM CCC[C@@H]1CCc2c(C#N)c(NC(=O)CCC(=O)[O-])sc2C1 ZINC000005952182 181299901 /nfs/dbraw/zinc/29/99/01/181299901.db2.gz LSANYFLCSRIEIR-SNVBAGLBSA-N -1 0 320.414 3.328 50 30 DGEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccc(Cl)s2)C1 ZINC000091594846 193077618 /nfs/dbraw/zinc/07/76/18/193077618.db2.gz QCWHFQUGFZXKBP-AWEZNQCLSA-N -1 0 313.806 3.285 50 30 DGEARM COc1ccc(-c2nc(-c3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000015986945 182028135 /nfs/dbraw/zinc/02/81/35/182028135.db2.gz GJOQBJRUWFZOHT-UHFFFAOYSA-N -1 0 303.321 3.396 50 30 aggregator DGEARM N#Cc1c(NC(=O)CC2(C(=O)[O-])CCCC2)sc2c1CCC2 ZINC000016482401 182046728 /nfs/dbraw/zinc/04/67/28/182046728.db2.gz JMBGTXCQUMKLGV-UHFFFAOYSA-N -1 0 318.398 3.082 50 30 DGEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc3ccccc23)C(=O)O1 ZINC000105639299 194116697 /nfs/dbraw/zinc/11/66/97/194116697.db2.gz IDZYJCUSNBFVSQ-HJCTWCACSA-N -1 0 306.317 3.068 50 30 DGEARM CC(=NNc1ccccc1C)/C(=N/[O-])C(=O)Nc1ccccc1 ZINC000057353038 184035080 /nfs/dbraw/zinc/03/50/80/184035080.db2.gz OTJSZWIHSXVXSB-BDPPCBAMSA-N -1 0 310.357 3.252 50 30 DGEARM N#Cc1cccc(C(=O)/C=C/c2cccc(OCCC(=O)[O-])c2)c1 ZINC000058464961 184119426 /nfs/dbraw/zinc/11/94/26/184119426.db2.gz YEAYBDMQOZLFKY-BQYQJAHWSA-N -1 0 321.332 3.308 50 30 DGEARM O=C([O-])CCOc1cccc(/C=C2\COc3ccccc3C2=O)c1 ZINC000060212553 184145775 /nfs/dbraw/zinc/14/57/75/184145775.db2.gz UUZKPNHDDYEWSY-GXDHUFHOSA-N -1 0 324.332 3.199 50 30 DGEARM C=C(C)COc1ccc(C(=O)N[C@H](CC(=O)[O-])CC(C)C)cc1 ZINC000063855657 184289591 /nfs/dbraw/zinc/28/95/91/184289591.db2.gz HRKAJHAXUWEDDE-HNNXBMFYSA-N -1 0 319.401 3.261 50 30 DGEARM COc1ccc(C([O-])=C(C#N)C(=O)c2ccc(C)c(F)c2)cc1 ZINC000103503145 533352731 /nfs/dbraw/zinc/35/27/31/533352731.db2.gz UWNLUHRSTNKKOK-OAHLLOKOSA-N -1 0 311.312 3.348 50 30 DGEARM CCOC(=O)/C(=N/[O-])C1=N[C@@]2(C)CCCC[C@H]2c2ccccc21 ZINC000000969976 285628518 /nfs/dbraw/zinc/62/85/18/285628518.db2.gz BFADVJOJDVBMSX-NRNZTOQDSA-N -1 0 314.385 3.299 50 30 DGEARM COc1ccc(C(C)=NNc2ccc(C(=O)[O-])cc2)c(OC)c1 ZINC000606347246 400901282 /nfs/dbraw/zinc/90/12/82/400901282.db2.gz LUHSXMCRRWKTTE-UHFFFAOYSA-N -1 0 314.341 3.238 50 30 DGEARM C[C@@H](C#N)Oc1ccc(/C=C\c2nc(C(=O)[O-])ccc2C#N)cc1 ZINC000606442972 400913228 /nfs/dbraw/zinc/91/32/28/400913228.db2.gz BBVMOUUKDMJDRX-LDJOOVGUSA-N -1 0 319.320 3.113 50 30 DGEARM N#Cc1c(NC(=O)c2ccccc2C(=O)[O-])sc2c1CCC2 ZINC000000038730 431114130 /nfs/dbraw/zinc/11/41/30/431114130.db2.gz HSUBIVXNBSPEOR-UHFFFAOYSA-N -1 0 312.350 3.059 50 30 DGEARM Cc1cc(C)n(/N=C/c2cc(Cl)cc(Cl)c2[O-])c(=O)c1 ZINC000000054691 431116558 /nfs/dbraw/zinc/11/65/58/431116558.db2.gz WNOSYZDWVAPALN-REZTVBANSA-N -1 0 311.168 3.360 50 30 DGEARM COc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1 ZINC000001240469 431217345 /nfs/dbraw/zinc/21/73/45/431217345.db2.gz KOCCIGOOMYPEDU-GZTJUZNOSA-N -1 0 310.382 3.498 50 30 DGEARM Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cccc1[N+](=O)[O-] ZINC000003150717 431284739 /nfs/dbraw/zinc/28/47/39/431284739.db2.gz XIPYVNWKLXTFRW-OVCLIPMQSA-N -1 0 301.258 3.268 50 30 DGEARM COc1ccc(/C=C/C(=O)C(C(=O)[O-])=C2SCS2)cc1 ZINC000006940008 431328097 /nfs/dbraw/zinc/32/80/97/431328097.db2.gz OUOITKYNPPXIAK-QPJJXVBHSA-N -1 0 308.380 3.011 50 30 DGEARM C=C(C)COc1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000009822640 431447573 /nfs/dbraw/zinc/44/75/73/431447573.db2.gz CGHFLNWGORAJNY-UONOGXRCSA-N -1 0 317.385 3.471 50 30 DGEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1N=Nc1ccc(C)cc1 ZINC000018191850 431619513 /nfs/dbraw/zinc/61/95/13/431619513.db2.gz VTWVEZHMCUYPNB-LVZFUZTISA-N -1 0 306.369 3.181 50 30 DGEARM COc1nc(C([O-])=C(C#N)c2nc(C)cs2)cc2ccccc21 ZINC000079350699 431722039 /nfs/dbraw/zinc/72/20/39/431722039.db2.gz HWRFKWBIPKTCJU-ZDUSSCGKSA-N -1 0 323.377 3.498 50 30 DGEARM CCC[C@H](C)S(=O)(=O)[N-]C(=O)C[C@H](C)c1c(C)noc1C ZINC000095436853 431924685 /nfs/dbraw/zinc/92/46/85/431924685.db2.gz AFYNBDABEAJNGK-UWVGGRQHSA-N -1 0 316.423 3.260 50 30 DGEARM CC(C)[C@H](Cc1ccccc1)C(=O)[N-]S(=O)(=O)CC1CC1 ZINC000096418165 431946721 /nfs/dbraw/zinc/94/67/21/431946721.db2.gz DGOSTASZTLERFL-HNNXBMFYSA-N -1 0 309.431 3.198 50 30 DGEARM Cc1csc(C(C#N)=C([O-])c2ccccc2-c2nc(C)no2)n1 ZINC000097055626 431958359 /nfs/dbraw/zinc/95/83/59/431958359.db2.gz DEKOGEAHVGCPQK-ZDUSSCGKSA-N -1 0 324.365 3.300 50 30 DGEARM CC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100005537 431980699 /nfs/dbraw/zinc/98/06/99/431980699.db2.gz HJASJUBTOOYZRO-LVZFUZTISA-N -1 0 320.352 3.080 50 30 DGEARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1N=Nc1ccccc1C#N ZINC000100863136 431983065 /nfs/dbraw/zinc/98/30/65/431983065.db2.gz GXXCTPUYKMGQEF-HEHNFIMWSA-N -1 0 317.352 3.057 50 30 DGEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000100871578 431983327 /nfs/dbraw/zinc/98/33/27/431983327.db2.gz KSHDOFKHFAVCBQ-LBPRGKRZSA-N -1 0 314.322 3.170 50 30 DGEARM O=C1ON=C(c2ccccc2)C1=N[N-]c1c(F)cccc1Cl ZINC000100403361 431981599 /nfs/dbraw/zinc/98/15/99/431981599.db2.gz CRLVCVOMJIDXDO-XMHGGMMESA-N -1 0 317.707 3.208 50 30 DGEARM Cc1ccoc1C([O-])=C(C#N)C(=O)[C@H](C)Cc1ccccc1F ZINC000102740660 431997986 /nfs/dbraw/zinc/99/79/86/431997986.db2.gz YUZHHSIXHGEMSV-OCCSQVGLSA-N -1 0 313.328 3.498 50 30 DGEARM N#Cc1c(N)nc(-c2ccco2)cc1-c1ccc(C(=O)[O-])cc1 ZINC000071735551 303177045 /nfs/dbraw/zinc/17/70/45/303177045.db2.gz KWEYKRUPGXLQMR-UHFFFAOYSA-N -1 0 305.293 3.161 50 30 DGEARM O=c1oc2ccccc2c([O-])c1/C=N/c1ccc([N+](=O)[O-])cc1 ZINC000100875158 304819741 /nfs/dbraw/zinc/81/97/41/304819741.db2.gz LSRBDGVQDJSYSQ-RQZCQDPDSA-N -1 0 310.265 3.157 50 30 DGEARM Cc1cc(N=NCc2ccccc2O)nc(-c2ccccc2[O-])n1 ZINC000004843942 525044613 /nfs/dbraw/zinc/04/46/13/525044613.db2.gz RAAATBIUJWVKDA-YBFXNURJSA-N -1 0 320.352 3.309 50 30 DGEARM CCc1oc2ccccc2c1C=CC([O-])=C1C(=O)C=C(C)OC1=O ZINC000105055640 627489006 /nfs/dbraw/zinc/48/90/06/627489006.db2.gz RXCPUPOQBCOFQD-CNZFZVQHSA-N -1 0 324.332 3.223 50 30 DGEARM O=C([O-])c1ccc(/C=C\C(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000097992902 656004212 /nfs/dbraw/zinc/00/42/12/656004212.db2.gz QNVUWMQGTZRSDZ-YWEYNIOJSA-N -1 0 324.332 3.442 50 30 DGEARM O=C([O-])COc1ccccc1C=NNc1ccc2ccccc2n1 ZINC000254911868 657074111 /nfs/dbraw/zinc/07/41/11/657074111.db2.gz QGRGSJWFSDJLOP-UHFFFAOYSA-N -1 0 321.336 3.144 50 30 DGEARM C#CCCC1(CCC(=O)Nc2cc3[nH]ccc3c(C(=O)[O-])c2)N=N1 ZINC000952876736 1096784274 /nfs/dbraw/zinc/78/42/74/1096784274.db2.gz VVIZBALQQVGTRC-UHFFFAOYSA-N -1 0 324.340 3.160 50 30 DGEARM CCOc1cccc(/C=N/c2cc([N+](=O)[O-])cc(C)c2[O-])c1O ZINC000095482073 185373780 /nfs/dbraw/zinc/37/37/80/185373780.db2.gz XKGCOBRMJVDQKR-RQZCQDPDSA-N -1 0 316.313 3.464 50 30 DGEARM COc1cccc(/C=N/c2cc([N+](=O)[O-])cc(C)c2[O-])c1O ZINC000095482072 185373889 /nfs/dbraw/zinc/37/38/89/185373889.db2.gz WSLQCTIYCFHKSJ-LZYBPNLTSA-N -1 0 302.286 3.074 50 30 DGEARM Cc1csc(C(C#N)=C([O-])c2cc(C)ccc2[N+](=O)[O-])n1 ZINC000076763331 185039261 /nfs/dbraw/zinc/03/92/61/185039261.db2.gz YZPZPDQOJWPTHM-NSHDSACASA-N -1 0 301.327 3.158 50 30 DGEARM N#CC(C(=O)N1CCCC1)=C([O-])c1ccc(-c2ccccc2)cc1 ZINC000103502629 432010711 /nfs/dbraw/zinc/01/07/11/432010711.db2.gz GTKHPCSPLLBIOM-SFHVURJKSA-N -1 0 318.376 3.298 50 30 DGEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1cccc(Cl)c1 ZINC000103503814 432011347 /nfs/dbraw/zinc/01/13/47/432011347.db2.gz GSLLVGKFUWUIAU-AWEZNQCLSA-N -1 0 304.777 3.111 50 30 DGEARM CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1C#N ZINC000004144669 181078582 /nfs/dbraw/zinc/07/85/82/181078582.db2.gz NELBBNFHJUDEQE-RYUDHWBXSA-N -1 0 320.414 3.320 50 30 DGEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/NCCc1ccccn1 ZINC000004299733 181094666 /nfs/dbraw/zinc/09/46/66/181094666.db2.gz VCKNBZGHTNVTSC-DJKKODMXSA-N -1 0 310.184 3.260 50 30 DGEARM CCOC(=O)c1nc[n-]c1N=C(Nc1ccccc1)SCC ZINC000004817750 181155931 /nfs/dbraw/zinc/15/59/31/181155931.db2.gz JUMDJFMCABZPTO-UHFFFAOYSA-N -1 0 318.402 3.439 50 30 DGEARM CCc1nc(SCc2ccc(Cl)cc2)[n-]c(=O)c1C#N ZINC000005238882 181220442 /nfs/dbraw/zinc/22/04/42/181220442.db2.gz JTPUTDDJQPCMEM-UHFFFAOYSA-N -1 0 305.790 3.150 50 30 DGEARM COc1ccc(/C=C/C(=O)c2c([O-])c3ccccc3oc2=O)cc1 ZINC000006736377 181379926 /nfs/dbraw/zinc/37/99/26/181379926.db2.gz YHEBRAOEOLPKGY-DHZHZOJOSA-N -1 0 322.316 3.403 50 30 biogenic DGEARM C=C[C@@H](CC(=O)NC1CCC(C(=O)[O-])CC1)c1ccccc1 ZINC000262278235 203248459 /nfs/dbraw/zinc/24/84/59/203248459.db2.gz ZAPGFSIHQHTDBR-JEYLPNPQSA-N -1 0 301.386 3.106 50 30 DGEARM COc1ccc(C=CC(=O)c2c([O-])c3ccccc3[nH]c2=O)cc1 ZINC000017180069 182078296 /nfs/dbraw/zinc/07/82/96/182078296.db2.gz RENGDZIGCFNTHX-DHZHZOJOSA-N -1 0 321.332 3.138 50 30 DGEARM CCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-] ZINC000059660513 184140237 /nfs/dbraw/zinc/14/02/37/184140237.db2.gz LBIZZGIYNNLXQN-UHFFFAOYSA-N -1 0 308.440 3.338 50 30 world DGEARM COc1ccc2c(c1)C(=O)/C(=C/c1ccc(C(=O)[O-])cc1)CO2 ZINC000012752817 286385818 /nfs/dbraw/zinc/38/58/18/286385818.db2.gz GUILMHAISWZXDW-MDWZMJQESA-N -1 0 310.305 3.052 50 30 DGEARM O=[N+]([O-])c1cc(/C=N/c2ccc(F)cc2)c([O-])c([N+](=O)[O-])c1 ZINC000003180520 262532327 /nfs/dbraw/zinc/53/23/27/262532327.db2.gz GQEABXGAXIGNLA-VIZOYTHASA-N -1 0 305.221 3.098 50 30 DGEARM Oc1ccccc1/C=N/NC(=S)Nc1cccc(Cl)c1 ZINC000000089705 431122311 /nfs/dbraw/zinc/12/23/11/431122311.db2.gz SHWBASTYCBOBMK-CXUHLZMHSA-N -1 0 305.790 3.366 50 30 DGEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(C)c(F)c2)cc1 ZINC000000203301 431144878 /nfs/dbraw/zinc/14/48/78/431144878.db2.gz BOJZPTNZJAELAC-UHFFFAOYSA-N -1 0 322.361 3.157 50 30 DGEARM FC(F)(F)c1n[n-]c(=S)n1N=Cc1ccc(Cl)cc1 ZINC000001102056 431212777 /nfs/dbraw/zinc/21/27/77/431212777.db2.gz CDCHVVURHZRQBL-PJQLUOCWSA-N -1 0 306.700 3.121 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000070030107 431234924 /nfs/dbraw/zinc/23/49/24/431234924.db2.gz HDXMSXHYBPLBLF-HTQZYQBOSA-N -1 0 308.186 3.013 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]c2ccc(C#N)cc2)c(Cl)c1 ZINC000025365670 431654073 /nfs/dbraw/zinc/65/40/73/431654073.db2.gz KSSYFCXMURLNFY-UHFFFAOYSA-N -1 0 306.774 3.321 50 30 DGEARM O=C(CCc1ccsc1)[N-]S(=O)(=O)c1cccc(F)c1 ZINC000096442701 431949959 /nfs/dbraw/zinc/94/99/59/431949959.db2.gz OHLRGCKGFJLFLA-UHFFFAOYSA-N -1 0 313.375 3.165 50 30 DGEARM Cc1cccc2c(CCC(=O)[N-]S(=O)(=O)CC3CC3)c[nH]c21 ZINC000096442113 431950261 /nfs/dbraw/zinc/95/02/61/431950261.db2.gz HSIQGLNFAJVGHH-UHFFFAOYSA-N -1 0 320.414 3.105 50 30 DGEARM Cc1cc(F)c(S(=O)(=O)[N-]C(=O)[C@H]2CC=CCC2)cc1F ZINC000096474040 431952123 /nfs/dbraw/zinc/95/21/23/431952123.db2.gz PISQQMZWTNNPOR-JTQLQIEISA-N -1 0 315.341 3.275 50 30 DGEARM COc1cc(C(=O)/C=C\c2cnn(-c3ccccc3)c2)ccc1O ZINC000096891392 431956449 /nfs/dbraw/zinc/95/64/49/431956449.db2.gz JPOOMAQNHWUBFI-CLFYSBASSA-N -1 0 320.348 3.483 50 30 DGEARM Cc1cc(S(=O)(=O)[N-]C(=O)CCc2cccs2)c(C)o1 ZINC000097035232 431957208 /nfs/dbraw/zinc/95/72/08/431957208.db2.gz ZLHRSBAWSZRBSO-UHFFFAOYSA-N -1 0 313.400 3.236 50 30 DGEARM Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C\c1cccnc1 ZINC000097464723 431970050 /nfs/dbraw/zinc/97/00/50/431970050.db2.gz GJNZHMUJLUSDCO-XQRVVYSFSA-N -1 0 307.305 3.098 50 30 DGEARM CCCSc1ccc(C([O-])=C(C#N)C(=O)N2CCCC2)cc1 ZINC000101372441 431984173 /nfs/dbraw/zinc/98/41/73/431984173.db2.gz AHAPAHYEVREGHS-HNNXBMFYSA-N -1 0 316.426 3.134 50 30 DGEARM FC(F)(F)c1n[n-]c(=S)n1N=Cc1ccc(Cl)cc1 ZINC000252426458 432375225 /nfs/dbraw/zinc/37/52/25/432375225.db2.gz CDCHVVURHZRQBL-UHFFFAOYSA-N -1 0 306.700 3.121 50 30 DGEARM Cc1cccc2c1N(CCCOc1ccccc1C)C(=O)C2=N[O-] ZINC000254301343 432402280 /nfs/dbraw/zinc/40/22/80/432402280.db2.gz GDDCFHYVQFXRPI-UHFFFAOYSA-N -1 0 324.380 3.297 50 30 DGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C)cc1C ZINC000100298885 281700936 /nfs/dbraw/zinc/70/09/36/281700936.db2.gz FQUHMPHDVMXEOA-LVZFUZTISA-N -1 0 306.369 3.494 50 30 DGEARM N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)[O-])CC1 ZINC000070451501 303213451 /nfs/dbraw/zinc/21/34/51/303213451.db2.gz RYNWLTNDBUUGKK-UHFFFAOYSA-N -1 0 315.760 3.061 50 30 DGEARM CCC(CC)CS(=O)(=O)[N-]C(=O)Cc1c[nH]c2ccccc12 ZINC000079037143 521534094 /nfs/dbraw/zinc/53/40/94/521534094.db2.gz ZYWOZCXOGGOMHP-UHFFFAOYSA-N -1 0 322.430 3.433 50 30 DGEARM COc1ncccc1C([O-])=C(C#N)c1nc(C(C)C)cs1 ZINC000091698086 525044539 /nfs/dbraw/zinc/04/45/39/525044539.db2.gz XTWLOKAGNWBLIB-LLVKDONJSA-N -1 0 301.371 3.160 50 30 DGEARM Cc1cc(C(C#N)=C([O-])c2csc(-c3ccco3)n2)nc(C)n1 ZINC000041560634 525445010 /nfs/dbraw/zinc/44/50/10/525445010.db2.gz BTKNEVNBUJNXDL-LLVKDONJSA-N -1 0 324.365 3.300 50 30 DGEARM O=C(Cn1ccc2ccccc21)[N-]S(=O)(=O)C1CCCCC1 ZINC000058080938 527159391 /nfs/dbraw/zinc/15/93/91/527159391.db2.gz RHUFAQMSBQEBOQ-UHFFFAOYSA-N -1 0 320.414 3.260 50 30 DGEARM O=C([O-])CCOc1cccc(/C=C/C(=O)c2cccc(O)c2)c1 ZINC000058356784 527592749 /nfs/dbraw/zinc/59/27/49/527592749.db2.gz BEQGJWHLOSWMAR-BQYQJAHWSA-N -1 0 312.321 3.142 50 30 DGEARM COc1ccc(/C=C\c2ncc(/C=C\C(=O)[O-])s2)cc1C#N ZINC000104266912 627417961 /nfs/dbraw/zinc/41/79/61/627417961.db2.gz RPACFBIGGIUNSX-VKOMYYDGSA-N -1 0 312.350 3.292 50 30 DGEARM O=C([O-])c1cccc(N=NC=CCc2ccccc2[N+](=O)[O-])c1 ZINC000254519559 658121458 /nfs/dbraw/zinc/12/14/58/658121458.db2.gz USBIKKMUBXMBEZ-HKWHNATCSA-N -1 0 311.297 3.404 50 30 DGEARM O=C([O-])CNC(=S)N(Cc1cccs1)C1CCCCC1 ZINC000008690908 304027370 /nfs/dbraw/zinc/02/73/70/304027370.db2.gz JXSHQQQLYTUYRC-UHFFFAOYSA-N -1 0 312.460 3.253 50 30 DGEARM COc1cccc(/C=C/C(=O)c2ccc(O)cc2[O-])c1OC ZINC000004252556 181088607 /nfs/dbraw/zinc/08/86/07/181088607.db2.gz JUCNRAJYHMZLOT-RMKNXTFCSA-N -1 0 300.310 3.011 50 30 DGEARM CC[C@@H](C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000004300005 181094232 /nfs/dbraw/zinc/09/42/32/181094232.db2.gz KXKHISOMWOIGDU-LHGJSEJASA-N -1 0 320.245 3.296 50 30 DGEARM COc1cc(/C=C\C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000005906866 181294954 /nfs/dbraw/zinc/29/49/54/181294954.db2.gz FKHYAIKLIUUGMD-CLFYSBASSA-N -1 0 309.321 3.244 50 30 DGEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2)c1 ZINC000005911409 181295645 /nfs/dbraw/zinc/29/56/45/181295645.db2.gz FORRJNBPDIAXII-GZTJUZNOSA-N -1 0 310.382 3.498 50 30 DGEARM Cc1cc(N=[N+]=[N-])nc([N-]S(=O)(=O)c2ccccc2Cl)n1 ZINC000013739429 181887606 /nfs/dbraw/zinc/88/76/06/181887606.db2.gz SCFBILVGMDFHMG-UHFFFAOYSA-N -1 0 324.753 3.181 50 30 DGEARM C/N=C1/S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C(=O)N1C ZINC000018325104 182101483 /nfs/dbraw/zinc/10/14/83/182101483.db2.gz LTHLXPUWULTNID-QGRDVHRESA-N -1 0 317.197 3.231 50 30 DGEARM CCCCS(=O)(=O)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000027934032 182499426 /nfs/dbraw/zinc/49/94/26/182499426.db2.gz OLGYCQRSHHLCIX-SNVBAGLBSA-N -1 0 312.460 3.286 50 30 DGEARM N#Cc1ccsc1C(=O)Nc1ccc2[n-]c(=S)oc2c1 ZINC000158367604 197266279 /nfs/dbraw/zinc/26/62/79/197266279.db2.gz ZWRZKAXNFQOHEJ-UHFFFAOYSA-N -1 0 301.352 3.302 50 30 DGEARM CN(C)c1ccc(-c2cc(-c3ccco3)[n-]c(=O)c2C#N)cc1 ZINC000000521851 431196116 /nfs/dbraw/zinc/19/61/16/431196116.db2.gz USRPCJZDHOJNPE-UHFFFAOYSA-N -1 0 305.337 3.240 50 30 DGEARM O=C([N-]S(=O)(=O)c1cccc2ncccc21)C1CCCCC1 ZINC000069950393 431232301 /nfs/dbraw/zinc/23/23/01/431232301.db2.gz VRYSMDXCKNIUDA-UHFFFAOYSA-N -1 0 318.398 3.460 50 30 DGEARM O=[N+]([O-])c1cc(CN=NC(=S)Nc2ccccc2)ccc1[O-] ZINC000001969543 431241310 /nfs/dbraw/zinc/24/13/10/431241310.db2.gz SNSHLQDBSPWTLH-OQLLNIDSSA-N -1 0 316.342 3.032 50 30 DGEARM Clc1ccc(-c2ccc(CN=Nc3nnn[n-]3)o2)cc1Cl ZINC000006862962 431322214 /nfs/dbraw/zinc/32/22/14/431322214.db2.gz ATJPGHHPMMNTQP-GIDUJCDVSA-N -1 0 323.143 3.213 50 30 DGEARM N#CC(=C([O-])c1oc2ccccc2c(=O)c1Cl)c1ccccn1 ZINC000012559980 431516430 /nfs/dbraw/zinc/51/64/30/431516430.db2.gz JSIFENKJMKKAJU-NSHDSACASA-N -1 0 324.723 3.331 50 30 DGEARM COc1ccc(-c2cc(-c3ccco3)[n-]c(=O)c2C#N)cc1OC ZINC000013687363 431563146 /nfs/dbraw/zinc/56/31/46/431563146.db2.gz SHJLOGXYOPUEKP-UHFFFAOYSA-N -1 0 322.320 3.191 50 30 DGEARM Cc1ccc(-c2c(C#N)c(=O)[n-]c3c2COc2ccccc2-3)o1 ZINC000036646260 431840310 /nfs/dbraw/zinc/84/03/10/431840310.db2.gz GCMMMNABKNWMQI-UHFFFAOYSA-N -1 0 304.305 3.374 50 30 DGEARM O=C(CC[C@@H]1CCCO1)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000048461398 431926785 /nfs/dbraw/zinc/92/67/85/431926785.db2.gz NLCSQJBJJLEDIF-QMMMGPOBSA-N -1 0 323.823 3.006 50 30 DGEARM O=C(C=C([O-])c1ccc(Cl)cc1)C(=O)NCc1ccccc1 ZINC000096429989 431947869 /nfs/dbraw/zinc/94/78/69/431947869.db2.gz LPMALURGKRATDC-GDNBJRDFSA-N -1 0 315.756 3.124 50 30 DGEARM N#CC(=C([O-])c1ccn(-c2ccccc2Cl)n1)c1ccccn1 ZINC000051898262 431952742 /nfs/dbraw/zinc/95/27/42/431952742.db2.gz HRKPQPAOWAQONP-GFCCVEGCSA-N -1 0 322.755 3.411 50 30 DGEARM COc1ccccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100944384 431983331 /nfs/dbraw/zinc/98/33/31/431983331.db2.gz JMBLLVQEBSRMMP-IYSPOMMRSA-N -1 0 307.353 3.436 50 30 DGEARM O=C1c2ccc(O)cc2CC/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000058166345 431995833 /nfs/dbraw/zinc/99/58/33/431995833.db2.gz ZIOYXASAGHCGPT-KPKJPENVSA-N -1 0 311.293 3.219 50 30 DGEARM C=CCOc1ccccc1CN1c2ccc(C)cc2C(=N[O-])C1=O ZINC000252458443 432377112 /nfs/dbraw/zinc/37/71/12/432377112.db2.gz IGPVVJRTNSAUHM-UHFFFAOYSA-N -1 0 322.364 3.285 50 30 DGEARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc(C)n1 ZINC000252537794 432383292 /nfs/dbraw/zinc/38/32/92/432383292.db2.gz MJFDNWOOAXKERO-YBFXNURJSA-N -1 0 306.369 3.236 50 30 DGEARM Cc1c(O)ccc(C(Cc2ccc3ccccc3n2)=N[O-])c1O ZINC000254798657 432404626 /nfs/dbraw/zinc/40/46/26/432404626.db2.gz XBDDCKSTOLCWJB-UHFFFAOYSA-N -1 0 308.337 3.375 50 30 DGEARM CCOc1cc(C(=O)NC2CCC(C(=O)[O-])CC2)ccc1C ZINC000330568459 432918158 /nfs/dbraw/zinc/91/81/58/432918158.db2.gz HMQFJIFJIHKILC-UHFFFAOYSA-N -1 0 305.374 3.342 50 30 DGEARM Cc1ccccc1/C=N/NC(=S)Nc1cccc(C(=O)[O-])c1 ZINC000000237149 302076688 /nfs/dbraw/zinc/07/66/88/302076688.db2.gz HWRGPCMITPWOJN-LICLKQGHSA-N -1 0 313.382 3.014 50 30 DGEARM N#Cc1c([O-])c2c(-c3ccc(Cl)cc3)csc2[nH]c1=O ZINC000028819350 303177695 /nfs/dbraw/zinc/17/76/95/303177695.db2.gz NALNYRPWFDFILV-UHFFFAOYSA-N -1 0 302.742 3.487 50 30 DGEARM COc1ccc(C=NOC(=S)[N-]C2CCCCC2)cc1OC ZINC000017129046 523461959 /nfs/dbraw/zinc/46/19/59/523461959.db2.gz LIFSYCZBLWANGL-BOPFTXTBSA-N -1 0 322.430 3.262 50 30 DGEARM O=C(Cc1ccccc1Cl)[N-]S(=O)(=O)Cc1ccccc1 ZINC000048595092 527196565 /nfs/dbraw/zinc/19/65/65/527196565.db2.gz CRMZLGVZNLZUDB-UHFFFAOYSA-N -1 0 323.801 3.369 50 30 DGEARM O=C([O-])c1cccc(NN=Cc2ccc(-n3ccnc3)cc2)c1 ZINC000254523050 658123179 /nfs/dbraw/zinc/12/31/79/658123179.db2.gz ZTFJOCPHRXHURP-UHFFFAOYSA-N -1 0 306.325 3.017 50 30 DGEARM Cc1csc(C(C#N)=C([O-])c2cc(C)ccc2[N+](=O)[O-])n1 ZINC000076763327 185039523 /nfs/dbraw/zinc/03/95/23/185039523.db2.gz YZPZPDQOJWPTHM-LLVKDONJSA-N -1 0 301.327 3.158 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1c1cccc(Cl)c1Cl ZINC000078984555 185140378 /nfs/dbraw/zinc/14/03/78/185140378.db2.gz DQIMKBACIZSZKR-YUMQZZPRSA-N -1 0 308.186 3.013 50 30 DGEARM COc1ccc(C=NNc2ccccc2C)c(C(=O)[O-])c1OC ZINC000012345984 190635485 /nfs/dbraw/zinc/63/54/85/190635485.db2.gz XHXRGURMCZVTGQ-VCHYOVAHSA-N -1 0 314.341 3.156 50 30 DGEARM O=C([N-]C1CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000002753439 180952369 /nfs/dbraw/zinc/95/23/69/180952369.db2.gz WPJYQVXJOYKAHL-UHFFFAOYSA-N -1 0 319.579 3.003 50 30 DGEARM COc1ccc(/C=C/C(=O)c2c([O-])cc(OC)cc2OC)cc1 ZINC000004100760 181073735 /nfs/dbraw/zinc/07/37/35/181073735.db2.gz CGIBCVBDFUTMPT-RMKNXTFCSA-N -1 0 314.337 3.314 50 30 endogenous,in-man DGEARM CC(=NNc1nnc2c3cccc(C)c3nc-2[n-]1)c1ccccn1 ZINC000004491429 181114493 /nfs/dbraw/zinc/11/44/93/181114493.db2.gz UQOSBPRTQFFUOA-SRZZPIQSSA-N -1 0 317.356 3.046 50 30 DGEARM CC(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccc(C)o1 ZINC000004611281 181129334 /nfs/dbraw/zinc/12/93/34/181129334.db2.gz YOMZPGUGBDWVTQ-VXLYETTFSA-N -1 0 306.329 3.244 50 30 DGEARM O=C([O-])/C=C/C(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000004695648 181137927 /nfs/dbraw/zinc/13/79/27/181137927.db2.gz AXLWZRFCZQRNOG-OWKCIBLPSA-N -1 0 321.332 3.162 50 30 biogenic DGEARM COc1ccc(C(=O)CC2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000005687022 181271803 /nfs/dbraw/zinc/27/18/03/181271803.db2.gz JKIXNOKNJFWMNV-UHFFFAOYSA-N -1 0 322.316 3.159 50 30 DGEARM Cc1c(C=Cc2ccccc2C(F)(F)F)n[n-]c(=O)c1C#N ZINC000096248586 193598992 /nfs/dbraw/zinc/59/89/92/193598992.db2.gz VMAXAJCDEPPTKN-SREVYHEPSA-N -1 0 305.259 3.139 50 30 DGEARM CCC(=O)[N-]S(=O)(=O)c1ccc(N=NN2CCCCC2)cc1 ZINC000018099548 182093437 /nfs/dbraw/zinc/09/34/37/182093437.db2.gz GDJZPEMMXGWYKU-BMRADRMJSA-N -1 0 324.406 3.226 50 30 DGEARM N#Cc1ccsc1NC(=O)CC1(CC(=O)[O-])CCCCC1 ZINC000024151211 182375937 /nfs/dbraw/zinc/37/59/37/182375937.db2.gz MIYSHYGBYAAGKE-UHFFFAOYSA-N -1 0 306.387 3.374 50 30 DGEARM Cc1ccc(C(=O)/C=C/c2cccc(O[C@H](C)C(=O)[O-])c2)o1 ZINC000058229826 184091364 /nfs/dbraw/zinc/09/13/64/184091364.db2.gz LQIABUVNDRFFOU-ABZNLYFFSA-N -1 0 300.310 3.336 50 30 DGEARM C=CC(=O)N[C@@H](CCCCCCCCCC)CS(=O)(=O)[O-] ZINC000114734354 400388487 /nfs/dbraw/zinc/38/84/87/400388487.db2.gz MPLIJWMZXSTSDQ-AWEZNQCLSA-N -1 0 319.467 3.076 50 30 DGEARM Cc1occc1C(=O)[N-]S(=O)(=O)Cc1ccccc1Cl ZINC000079052417 400842952 /nfs/dbraw/zinc/84/29/52/400842952.db2.gz WPTMMXYAQCWELH-UHFFFAOYSA-N -1 0 313.762 3.076 50 30 DGEARM C=C(C)CN(Cc1ccccc1)C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000630293197 401236816 /nfs/dbraw/zinc/23/68/16/401236816.db2.gz MESYRRXRKHACLO-DLBZAZTESA-N -1 0 315.413 3.482 50 30 DGEARM Cc1ccc(C([O-])=C(C#N)C(=O)N[C@H](C)c2ccccc2)s1 ZINC000103503728 226896697 /nfs/dbraw/zinc/89/66/97/226896697.db2.gz ARRXLDKGKZIMNN-TZMCWYRMSA-N -1 0 312.394 3.256 50 30 DGEARM CSc1ccc(C=Nc2cccc3c(=O)[nH][n-]c(=O)c23)cc1 ZINC000000047495 431115003 /nfs/dbraw/zinc/11/50/03/431115003.db2.gz GQOXIGMPMSRGPP-RQZCQDPDSA-N -1 0 311.366 3.101 50 30 DGEARM COc1cc(C=Nc2ccc(-n3[nH]c(C)cc3=O)cc2)ccc1O ZINC000002160708 431244370 /nfs/dbraw/zinc/24/43/70/431244370.db2.gz AISVVMYLTSJLDV-YBFXNURJSA-N -1 0 323.352 3.264 50 30 DGEARM N#Cc1cc(Cl)ccc1NC(=O)Cc1ccccc1C(=O)[O-] ZINC000071283152 431277191 /nfs/dbraw/zinc/27/71/91/431277191.db2.gz LPYRIDYDXXGNKH-UHFFFAOYSA-N -1 0 314.728 3.091 50 30 DGEARM N#Cc1ccc(NC(=O)c2cc(Br)ccc2[O-])cc1 ZINC000003159162 431285025 /nfs/dbraw/zinc/28/50/25/431285025.db2.gz BQHRPEUBRUDANE-UHFFFAOYSA-N -1 0 317.142 3.279 50 30 DGEARM N#Cc1ccccc1[N-]S(=O)(=O)Cc1ccccc1Cl ZINC000004742313 431299404 /nfs/dbraw/zinc/29/94/04/431299404.db2.gz SHIZYMFRAPVWMZ-UHFFFAOYSA-N -1 0 306.774 3.154 50 30 DGEARM CCCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000028616560 431706997 /nfs/dbraw/zinc/70/69/97/431706997.db2.gz FLTGKISYYIWEIK-UHFFFAOYSA-N -1 0 305.790 3.464 50 30 DGEARM CSC(=NC(=O)c1ccccc1)Nc1ccc(C(=O)[O-])cc1 ZINC000044841981 431877932 /nfs/dbraw/zinc/87/79/32/431877932.db2.gz MQRPWILDODBQNP-UHFFFAOYSA-N -1 0 314.366 3.356 50 30 DGEARM COc1cc(C#N)ccc1Oc1ncc(Cl)cc1C(=O)[O-] ZINC000049470418 431941008 /nfs/dbraw/zinc/94/10/08/431941008.db2.gz XPORMAZMHQWFRF-UHFFFAOYSA-N -1 0 304.689 3.106 50 30 DGEARM CCOc1ccccc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100512857 431982174 /nfs/dbraw/zinc/98/21/74/431982174.db2.gz MKJWZAZXSNSARN-JZJYNLBNSA-N -1 0 322.368 3.276 50 30 DGEARM CC(=Cc1cnc(-c2ccco2)s1)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000579030638 435127403 /nfs/dbraw/zinc/12/74/03/435127403.db2.gz CYLLCJSTYUJFRC-RMKNXTFCSA-N -1 0 324.365 3.227 50 30 DGEARM Cc1nc(-c2ccccc2Cl)nc(SCC(=O)[O-])c1C#N ZINC000009530863 518192373 /nfs/dbraw/zinc/19/23/73/518192373.db2.gz WAPWQSYVZNXNBG-UHFFFAOYSA-N -1 0 319.773 3.154 50 30 DGEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)C[C@@H]2C=CCC2)cc1Cl ZINC000069873873 526679299 /nfs/dbraw/zinc/67/92/99/526679299.db2.gz OYWVHKKHNZOBSK-SNVBAGLBSA-N -1 0 324.789 3.213 50 30 DGEARM COc1ccc(C(C)=NNc2cccc(C(=O)[O-])c2)c(OC)c1 ZINC000254572729 658127915 /nfs/dbraw/zinc/12/79/15/658127915.db2.gz IAQBGAXTGUDULS-UHFFFAOYSA-N -1 0 314.341 3.238 50 30 DGEARM O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccc([N+](=O)[O-])o1 ZINC000106005835 1083143094 /nfs/dbraw/zinc/14/30/94/1083143094.db2.gz WNDGBHJNWZFDMI-FNORWQNLSA-N -1 0 311.249 3.092 50 30 DGEARM CCn1nc(C)c(/C=C/C(=O)c2csc(C(=O)[O-])c2)c1C ZINC000083836673 192385599 /nfs/dbraw/zinc/38/55/99/192385599.db2.gz DGZFTXSVTCSEMB-AATRIKPKSA-N -1 0 304.371 3.176 50 30 DGEARM COc1ccc(OC)c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000004812457 181155537 /nfs/dbraw/zinc/15/55/37/181155537.db2.gz RAKCKVWEBJWDQF-CXUHLZMHSA-N -1 0 302.286 3.068 50 30 DGEARM COc1ccc(/C=C/C(=O)c2cc(F)ccc2[O-])cc1OC ZINC000004808439 181154744 /nfs/dbraw/zinc/15/47/44/181154744.db2.gz QYZAIWXXNKSTIX-ZZXKWVIFSA-N -1 0 302.301 3.445 50 30 DGEARM Cc1ccc2nc3[n-]c(NN=Cc4ccccc4)nnc-3c2c1 ZINC000004996215 181187426 /nfs/dbraw/zinc/18/74/26/181187426.db2.gz ZBFBDCTXHMJZKR-VCHYOVAHSA-N -1 0 302.341 3.261 50 30 DGEARM O=S(=O)(c1ccccc1)[C@H](/C=C/c1ccccc1)/C=N\[O-] ZINC000005278487 181226041 /nfs/dbraw/zinc/22/60/41/181226041.db2.gz RSFXRQKFVUEUFL-LYDOOLDCSA-N -1 0 301.367 3.002 50 30 DGEARM O=C([O-])COc1ccccc1C=NNc1cccc2cccnc21 ZINC000005344625 181232516 /nfs/dbraw/zinc/23/25/16/181232516.db2.gz VCZKKMUVESJGRK-RGVLZGJSSA-N -1 0 321.336 3.144 50 30 DGEARM Cc1nn(CCC#N)c2nc(-c3ccccc3)cc(C(=O)[O-])c12 ZINC000012396267 181756381 /nfs/dbraw/zinc/75/63/81/181756381.db2.gz FSMMTPGRFYIQTO-UHFFFAOYSA-N -1 0 306.325 3.019 50 30 DGEARM C[C@@H](Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)C(=O)[O-] ZINC000060212496 184145668 /nfs/dbraw/zinc/14/56/68/184145668.db2.gz YXVWUYIRXPQPNN-KMHUVPDISA-N -1 0 308.333 3.361 50 30 DGEARM C[C@H](Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)C(=O)[O-] ZINC000060212495 184145761 /nfs/dbraw/zinc/14/57/61/184145761.db2.gz YXVWUYIRXPQPNN-DGGAMASNSA-N -1 0 308.333 3.361 50 30 DGEARM Cc1cc(S(=O)(=O)[N-]C(=O)CCc2ccccc2)c(C)o1 ZINC000097231241 400282921 /nfs/dbraw/zinc/28/29/21/400282921.db2.gz ZFIAEEHSNRIAJO-UHFFFAOYSA-N -1 0 307.371 3.174 50 30 DGEARM CN(Cc1ccccc1)C(=O)C(C#N)=C([O-])c1ccoc1C1CC1 ZINC000252496777 401094917 /nfs/dbraw/zinc/09/49/17/401094917.db2.gz PRPUJXWTQVATAC-MRXNPFEDSA-N -1 0 322.364 3.138 50 30 DGEARM CCOC(=O)c1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000000353764 431171171 /nfs/dbraw/zinc/17/11/71/431171171.db2.gz QFBYDPWTDQSJKQ-LICLKQGHSA-N -1 0 314.297 3.228 50 30 DGEARM NC(=NC(=O)c1cc(Cl)ccc1[O-])NC1CCCCCCC1 ZINC000071775207 431288409 /nfs/dbraw/zinc/28/84/09/431288409.db2.gz KSJUVMFRKRMHOB-UHFFFAOYSA-N -1 0 323.824 3.203 50 30 DGEARM Cc1c(C=Cc2ccccc2C(F)(F)F)n[n-]c(=O)c1C#N ZINC000007324755 431340927 /nfs/dbraw/zinc/34/09/27/431340927.db2.gz VMAXAJCDEPPTKN-VOTSOKGWSA-N -1 0 305.259 3.139 50 30 DGEARM C=CCSc1nc([O-])c(CC)c(=O)n1-c1ccc(C)cc1 ZINC000008694867 431404845 /nfs/dbraw/zinc/40/48/45/431404845.db2.gz QPSXDVURQQULPU-UHFFFAOYSA-N -1 0 302.399 3.087 50 30 DGEARM CC(N=Nc1ncnc2ccccc21)c1ccccc1C(=O)[O-] ZINC000012492339 431510831 /nfs/dbraw/zinc/51/08/31/431510831.db2.gz FWJXYANJYJXABT-RGVLZGJSSA-N -1 0 306.325 3.164 50 30 DGEARM Cc1ccsc1C=Nn1c(=S)[n-]nc1-c1ccccn1 ZINC000013115263 431547302 /nfs/dbraw/zinc/54/73/02/431547302.db2.gz WOMHHGKUEHXHFL-OVCLIPMQSA-N -1 0 301.400 3.255 50 30 DGEARM Cc1ccccc1S(=O)(=O)[N-]C(=O)c1ccc(Cl)cc1 ZINC000046927871 431903024 /nfs/dbraw/zinc/90/30/24/431903024.db2.gz XPYVBLDXVWQJNI-UHFFFAOYSA-N -1 0 309.774 3.342 50 30 DGEARM COc1ccc(C(=O)/C=C\c2ccc(F)cc2)cc1CC(=O)[O-] ZINC000098053830 431976841 /nfs/dbraw/zinc/97/68/41/431976841.db2.gz LMDQYJBPBSAHIN-YWEYNIOJSA-N -1 0 314.312 3.358 50 30 DGEARM CCn1nc(C)c(/C=C\C(=O)c2csc(C(=O)[O-])c2)c1C ZINC000098055793 431977024 /nfs/dbraw/zinc/97/70/24/431977024.db2.gz DGZFTXSVTCSEMB-WAYWQWQTSA-N -1 0 304.371 3.176 50 30 DGEARM COc1cc(/C=C\C(=O)c2csc(C(=O)[O-])c2)ccc1O ZINC000098055796 431977037 /nfs/dbraw/zinc/97/70/37/431977037.db2.gz IYUXTTHPECSTLC-RQOWECAXSA-N -1 0 304.323 3.057 50 30 DGEARM COc1ccc(/C=C\C(=O)c2csc(C(=O)[O-])c2)cc1O ZINC000098055795 431977202 /nfs/dbraw/zinc/97/72/02/431977202.db2.gz BYVVBZYGKHKUSM-RQOWECAXSA-N -1 0 304.323 3.057 50 30 DGEARM CCOc1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100005503 431980137 /nfs/dbraw/zinc/98/01/37/431980137.db2.gz YFDNLNQJZBGSQP-JZJYNLBNSA-N -1 0 322.368 3.276 50 30 DGEARM C[C@H](C(=O)[N-]S(=O)(=O)c1cccnc1)c1cccc(Cl)c1 ZINC000096441807 431950350 /nfs/dbraw/zinc/95/03/50/431950350.db2.gz ZXHHMEPLXXUZAL-JTQLQIEISA-N -1 0 324.789 3.184 50 30 DGEARM CC(=O)C=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100043452 431980452 /nfs/dbraw/zinc/98/04/52/431980452.db2.gz NQPVZXRGQCXFLN-UHFFFAOYSA-N -1 0 304.108 3.003 50 30 DGEARM COc1ccc(OC)c(/C=N/c2ccc([N+](=O)[O-])cc2[O-])c1 ZINC000100324985 431981697 /nfs/dbraw/zinc/98/16/97/431981697.db2.gz NWOVHTRBOLLIJC-CXUHLZMHSA-N -1 0 302.286 3.068 50 30 DGEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccccc1 ZINC000101231815 431984221 /nfs/dbraw/zinc/98/42/21/431984221.db2.gz RGZUXFMWNFGHEO-GROYHEBESA-N -1 0 319.360 3.294 50 30 DGEARM Fc1cccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1 ZINC000252604820 432384398 /nfs/dbraw/zinc/38/43/98/432384398.db2.gz GDTMOLWOYXUUDV-UHFFFAOYSA-N -1 0 306.304 3.091 50 30 DGEARM CCOC(=O)c1ccccc1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000252625197 432384708 /nfs/dbraw/zinc/38/47/08/432384708.db2.gz QFBYDPWTDQSJKQ-UHFFFAOYSA-N -1 0 314.297 3.228 50 30 DGEARM CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000078657821 519786327 /nfs/dbraw/zinc/78/63/27/519786327.db2.gz BJTRSQNTXNMURA-NWDGAFQWSA-N -1 0 301.795 3.138 50 30 DGEARM CC[C@H](C(C)C)S(=O)(=O)[N-]C(=O)CCc1ccc(C)o1 ZINC000095406067 523818214 /nfs/dbraw/zinc/81/82/14/523818214.db2.gz HPZTXZULWCKXLD-CYBMUJFWSA-N -1 0 301.408 3.242 50 30 DGEARM COc1ncccc1C([O-])=C(C#N)c1nc(C(C)C)cs1 ZINC000091698085 525046526 /nfs/dbraw/zinc/04/65/26/525046526.db2.gz XTWLOKAGNWBLIB-NSHDSACASA-N -1 0 301.371 3.160 50 30 DGEARM O=C([O-])C(=O)/C(=C/c1ccccc1)c1ccc2ccccc2n1 ZINC000032642007 527550091 /nfs/dbraw/zinc/55/00/91/527550091.db2.gz GVOXCUPVDMSYQW-NTCAYCPXSA-N -1 0 303.317 3.429 50 30 DGEARM Cc1cc2c(c(C)c1)NC(=O)C2=NNc1cccc(C(=O)[O-])c1 ZINC000019309228 618539586 /nfs/dbraw/zinc/53/95/86/618539586.db2.gz DNAOSXMTYPYIDK-UHFFFAOYSA-N -1 0 309.325 3.419 50 30 DGEARM CCc1oc2ccccc2c1C=CC([O-])=C1C(=O)C=C(C)OC1=O ZINC000105055643 627489176 /nfs/dbraw/zinc/48/91/76/627489176.db2.gz RXCPUPOQBCOFQD-GIFJBRJJSA-N -1 0 324.332 3.223 50 30 DGEARM CCOc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2[O-])c1O ZINC000095482079 185373851 /nfs/dbraw/zinc/37/38/51/185373851.db2.gz REFLYNKRCYJWOB-CXUHLZMHSA-N -1 0 302.286 3.155 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1 ZINC000076758572 185038304 /nfs/dbraw/zinc/03/83/04/185038304.db2.gz WSLVBTZQLFGVCY-ZJUUUORDSA-N -1 0 308.186 3.013 50 30 DGEARM CCCc1onc(C)c1C(=O)[N-]S(=O)(=O)[C@@H](C)CC(C)C ZINC000095407453 185356202 /nfs/dbraw/zinc/35/62/02/185356202.db2.gz RJRWPYFXFBHYOZ-JTQLQIEISA-N -1 0 316.423 3.005 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)C#Cc2ccccc2)cc1C ZINC000095461483 185370930 /nfs/dbraw/zinc/37/09/30/185370930.db2.gz SGYWJLJBBMNTRL-UHFFFAOYSA-N -1 0 313.378 3.000 50 30 DGEARM Cc1cc[nH]c2nc(C(C#N)=C([O-])c3ccc(C)c(F)c3)nc1-2 ZINC000072296124 191111558 /nfs/dbraw/zinc/11/15/58/191111558.db2.gz RGBNSWOBAKMMAD-LBPRGKRZSA-N -1 0 308.316 3.204 50 30 DGEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc3ccccc23)C(=O)O1 ZINC000003543683 181032461 /nfs/dbraw/zinc/03/24/61/181032461.db2.gz IDZYJCUSNBFVSQ-BBVFFXRHSA-N -1 0 306.317 3.068 50 30 DGEARM N#Cc1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCC2 ZINC000000308332 283080866 /nfs/dbraw/zinc/08/08/66/283080866.db2.gz KMERYEBORMKZHX-UHFFFAOYSA-N -1 0 317.326 3.252 50 30 DGEARM O=C([O-])c1cccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)c1 ZINC000005127257 181207159 /nfs/dbraw/zinc/20/71/59/181207159.db2.gz NNVAOVDCHOUXNN-GXDHUFHOSA-N -1 0 324.361 3.276 50 30 DGEARM N#Cc1c(NC(=O)CCCC(=O)[O-])sc2c1CCCCC2 ZINC000005725618 181276722 /nfs/dbraw/zinc/27/67/22/181276722.db2.gz SDTCKLROTYTSPK-UHFFFAOYSA-N -1 0 306.387 3.082 50 30 DGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NNCc1ccccc1 ZINC000006383603 181336774 /nfs/dbraw/zinc/33/67/74/181336774.db2.gz TVACENICHLTQPO-DEDYPNTBSA-N -1 0 306.369 3.010 50 30 DGEARM N#CCOc1ccc([N-]S(=O)(=O)c2ccccc2Cl)cc1 ZINC000018895572 182102401 /nfs/dbraw/zinc/10/24/01/182102401.db2.gz TYVADGYRSUGXFX-UHFFFAOYSA-N -1 0 322.773 3.043 50 30 DGEARM CCCCCCCCCCCC(=O)C[C@@H](O)S(=O)(=O)[O-] ZINC000100019156 193793009 /nfs/dbraw/zinc/79/30/09/193793009.db2.gz JXCIHLUSRQSSRY-AWEZNQCLSA-N -1 0 308.440 3.073 50 30 biogenic,in-vitro DGEARM Cc1nc(C)c(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)s1 ZINC000075092093 400558661 /nfs/dbraw/zinc/55/86/61/400558661.db2.gz VMLDNGHJJWSEIG-UHFFFAOYSA-N -1 0 314.432 3.296 50 30 DGEARM COc1cccc(/C=C/C(=O)c2c([O-])cccc2OC)c1OC ZINC000048057077 226802019 /nfs/dbraw/zinc/80/20/19/226802019.db2.gz YEVYMTIMFBHWQT-ZHACJKMWSA-N -1 0 314.337 3.314 50 30 DGEARM Cc1ccc(C([O-])=C(C#N)C(=O)N[C@@H](C)c2ccccc2)s1 ZINC000103503726 226896514 /nfs/dbraw/zinc/89/65/14/226896514.db2.gz ARRXLDKGKZIMNN-JSGCOSHPSA-N -1 0 312.394 3.256 50 30 DGEARM C=CCn1c(=O)c2c3c(sc2[n-]c1=S)CO[C@H](C(C)C)C3 ZINC000000460086 277892634 /nfs/dbraw/zinc/89/26/34/277892634.db2.gz WQMBBKOPQYLGRE-JTQLQIEISA-N -1 0 322.455 3.404 50 30 DGEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2cc(C)ccc2F)cc1 ZINC000000205670 431145103 /nfs/dbraw/zinc/14/51/03/431145103.db2.gz QLUMZLBBSBMHQD-UHFFFAOYSA-N -1 0 322.361 3.157 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000070030111 431235475 /nfs/dbraw/zinc/23/54/75/431235475.db2.gz HDXMSXHYBPLBLF-SFYZADRCSA-N -1 0 308.186 3.013 50 30 DGEARM CCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000001867823 431243223 /nfs/dbraw/zinc/24/32/23/431243223.db2.gz JMQKHABNBPLGRP-LICLKQGHSA-N -1 0 314.297 3.228 50 30 DGEARM Cc1sc(NC(=O)/C=C/C(=O)[O-])c(C#N)c1-c1ccccc1 ZINC000002767544 431266168 /nfs/dbraw/zinc/26/61/68/431266168.db2.gz DBPFOGGYGPPACF-BQYQJAHWSA-N -1 0 312.350 3.175 50 30 DGEARM C=CCc1c(C)nc2c(-c3ccc(OC)cc3)c(CC)[n-]n2c1=O ZINC000009935359 431450741 /nfs/dbraw/zinc/45/07/41/431450741.db2.gz BDTQIZPBPVCYTC-UHFFFAOYSA-N -1 0 323.396 3.298 50 30 DGEARM CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000078657814 431693383 /nfs/dbraw/zinc/69/33/83/431693383.db2.gz BJTRSQNTXNMURA-VXGBXAGGSA-N -1 0 301.795 3.138 50 30 DGEARM COc1ccc(/C=C/C(=O)c2cc(NC(C)=O)ccc2[O-])cc1 ZINC000032502238 431781959 /nfs/dbraw/zinc/78/19/59/431781959.db2.gz IZGIBFAPGNMFRV-WEVVVXLNSA-N -1 0 311.337 3.255 50 30 DGEARM COc1ccc(/C=C\C(=O)[O-])cc1COc1ccc(C#N)cc1 ZINC000034847429 431820312 /nfs/dbraw/zinc/82/03/12/431820312.db2.gz NUIQTDIYZOHOCV-UITAMQMPSA-N -1 0 309.321 3.244 50 30 DGEARM COc1ccc(C=CC([O-])=C2C(=O)c3ccccc3C2=O)cc1 ZINC000085376181 431838799 /nfs/dbraw/zinc/83/87/99/431838799.db2.gz HUFUXHKIGOEYBW-DHZHZOJOSA-N -1 0 306.317 3.443 50 30 DGEARM Cc1csc(C(C#N)=C([O-])C=Cc2ccc(Cl)nc2)n1 ZINC000098053213 431976871 /nfs/dbraw/zinc/97/68/71/431976871.db2.gz LKNHHAFPHHVBGO-CJHWANRJSA-N -1 0 303.774 3.390 50 30 DGEARM O=c1c(/C=N/c2ccccc2)c([O-])c2cccc3c2n1CCC3 ZINC000100210036 431980944 /nfs/dbraw/zinc/98/09/44/431980944.db2.gz AFVFEHPMDKDKBU-UDWIEESQSA-N -1 0 304.349 3.404 50 30 DGEARM CCCC[C@@H](CC)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000048496865 431927833 /nfs/dbraw/zinc/92/78/33/431927833.db2.gz OCTXPMZLCONSGK-CYBMUJFWSA-N -1 0 308.403 3.420 50 30 DGEARM CCN(CC)S(=O)(=O)[N-]C(=O)CCC=Cc1ccccc1 ZINC000096416170 431946966 /nfs/dbraw/zinc/94/69/66/431946966.db2.gz BXYLOHRWTQBIFV-XYOKQWHBSA-N -1 0 310.419 3.023 50 30 DGEARM CCCC(=O)[N-]S(=O)(=O)Cc1ccc(Br)cc1 ZINC000096442834 431949988 /nfs/dbraw/zinc/94/99/88/431949988.db2.gz ZDCFRFSHHNLMCR-UHFFFAOYSA-N -1 0 320.208 3.036 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)C[C@H]2C=CCC2)cc1N(C)C ZINC000096475755 431951973 /nfs/dbraw/zinc/95/19/73/431951973.db2.gz FCWFBQBJHOXHGT-ZDUSSCGKSA-N -1 0 322.430 3.063 50 30 DGEARM O=C([N-]S(=O)(=O)CC1CC1)C1(Cc2ccccc2)CCC1 ZINC000096466250 431952276 /nfs/dbraw/zinc/95/22/76/431952276.db2.gz ROOABJOBMQYXKR-UHFFFAOYSA-N -1 0 307.415 3.096 50 30 DGEARM CCC(CC)C(=O)C(C#N)=C([O-])c1ccc(OC)c(OC)c1 ZINC000100684481 431982730 /nfs/dbraw/zinc/98/27/30/431982730.db2.gz UPEOHIAYUJBVCV-CYBMUJFWSA-N -1 0 303.358 3.032 50 30 DGEARM COc1cc(OC)c(OC)cc1/C=N\c1ccccc1C(=O)[O-] ZINC000101208639 431983507 /nfs/dbraw/zinc/98/35/07/431983507.db2.gz HAMVZDOFIVRQEQ-ZDLGFXPLSA-N -1 0 315.325 3.161 50 30 DGEARM Cc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])c(C#N)c1C ZINC000002748823 302880588 /nfs/dbraw/zinc/88/05/88/302880588.db2.gz TWHNUWXFSRUUQG-MNOVXSKESA-N -1 0 306.387 3.066 50 30 DGEARM CC(C)(C)CCS(=O)(=O)[N-]C(=O)Cc1ccc(F)cc1 ZINC000079036954 518654941 /nfs/dbraw/zinc/65/49/41/518654941.db2.gz XZMOFSQCYYLDTD-UHFFFAOYSA-N -1 0 301.383 3.091 50 30 DGEARM COc1ccccc1/C=C/C(=O)c1ccc(NC(C)=O)cc1[O-] ZINC000032502214 524316707 /nfs/dbraw/zinc/31/67/07/524316707.db2.gz UIIRAVUHYWVSML-JXMROGBWSA-N -1 0 311.337 3.255 50 30 DGEARM C[C@@H](Oc1ccc(C(=O)/C=C/c2ccsc2)cc1)C(=O)[O-] ZINC000016390652 618742328 /nfs/dbraw/zinc/74/23/28/618742328.db2.gz VMTNMAMKGVBLLH-HVUAZKLTSA-N -1 0 302.351 3.496 50 30 DGEARM CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl ZINC000095393154 185351888 /nfs/dbraw/zinc/35/18/88/185351888.db2.gz CQTFYATWNJXGEH-DTWKUNHWSA-N -1 0 308.186 3.013 50 30 DGEARM N#CCc1cccc(C(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)c1 ZINC000097016182 185397531 /nfs/dbraw/zinc/39/75/31/185397531.db2.gz XINQTOOUGHKHFC-UHFFFAOYSA-N -1 0 314.728 3.357 50 30 DGEARM Cc1ccc(C([O-])=C(C#N)C(=O)N[C@@H](C)c2ccccc2)s1 ZINC000103503722 432011320 /nfs/dbraw/zinc/01/13/20/432011320.db2.gz ARRXLDKGKZIMNN-GXTWGEPZSA-N -1 0 312.394 3.256 50 30 DGEARM Nc1ccccc1N=C(CC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000004819479 181156483 /nfs/dbraw/zinc/15/64/83/181156483.db2.gz GHOXWRJZAYMHEO-ZROIWOOFSA-N -1 0 316.744 3.186 50 30 DGEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccccc2C)cc1 ZINC000004858044 181164712 /nfs/dbraw/zinc/16/47/12/181164712.db2.gz GLIYADHNEDXQKT-UHFFFAOYSA-N -1 0 304.371 3.018 50 30 DGEARM COc1ccc(/C=C/C(=O)c2cc(F)ccc2[O-])c(OC)c1 ZINC000005047394 181196279 /nfs/dbraw/zinc/19/62/79/181196279.db2.gz RMZSMFSMFKTHAX-QPJJXVBHSA-N -1 0 302.301 3.445 50 30 biogenic DGEARM N#Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2F)c1 ZINC000006509566 181347804 /nfs/dbraw/zinc/34/78/04/181347804.db2.gz CAPOOJOIXLFNLN-UHFFFAOYSA-N -1 0 310.737 3.152 50 30 DGEARM N#Cc1ccc(C(=O)/C=C/c2ccc(OCCC(=O)[O-])cc2)cc1 ZINC000058166979 184083299 /nfs/dbraw/zinc/08/32/99/184083299.db2.gz QMMQULHKVBWBIG-BJMVGYQFSA-N -1 0 321.332 3.308 50 30 DGEARM C=CCOc1ccccc1C(=O)NC1(CC(=O)[O-])CCCCC1 ZINC000322047240 257241787 /nfs/dbraw/zinc/24/17/87/257241787.db2.gz WRMUHYXMQISHJW-UHFFFAOYSA-N -1 0 317.385 3.159 50 30 DGEARM CCn1nc(C)c(C(=O)/C=C/c2ccc([N+](=O)[O-])c([O-])c2)c1C ZINC000071853621 400370443 /nfs/dbraw/zinc/37/04/43/400370443.db2.gz NGMKCTMPBNVCCP-SOFGYWHQSA-N -1 0 315.329 3.030 50 30 DGEARM COc1ccc(C(C)=NNc2ccc(C(=O)[O-])cc2)cc1OC ZINC000606347254 400901089 /nfs/dbraw/zinc/90/10/89/400901089.db2.gz UUPPTPTUXFBZEN-UHFFFAOYSA-N -1 0 314.341 3.238 50 30 DGEARM CC(=O)Nc1ccc(C(=O)/C=C\c2cccc(C(=O)[O-])c2)cc1 ZINC000606443645 400913082 /nfs/dbraw/zinc/91/30/82/400913082.db2.gz ODERFDQTYMAFAR-YHYXMXQVSA-N -1 0 309.321 3.239 50 30 DGEARM COc1ccc(C(=O)/C=C/c2cc(OC)ccc2OC)c([O-])c1 ZINC000029054726 226796389 /nfs/dbraw/zinc/79/63/89/226796389.db2.gz KLEXWSHSPRMPQS-XBXARRHUSA-N -1 0 314.337 3.314 50 30 DGEARM O=c1[n-]c(N=NC=CCc2ccccc2)nnc1-c1ccccc1 ZINC000001891333 431243324 /nfs/dbraw/zinc/24/33/24/431243324.db2.gz KJNHEIHCYDNIPZ-CIOYMBLNSA-N -1 0 317.352 3.355 50 30 DGEARM CC(C)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000002753458 431267392 /nfs/dbraw/zinc/26/73/92/431267392.db2.gz NSFDXQAHIRVWHL-UHFFFAOYSA-N -1 0 321.595 3.249 50 30 DGEARM COc1ccc(-c2noc([N-]c3cccc(C#N)c3)n2)cc1OC ZINC000009726872 431444918 /nfs/dbraw/zinc/44/49/18/431444918.db2.gz ZIIBLBMGXMIXAQ-UHFFFAOYSA-N -1 0 322.324 3.369 50 30 DGEARM O=[N+]([O-])c1ccc([O-])c(C=NNc2cccc3cccnc32)c1 ZINC000034105671 431816963 /nfs/dbraw/zinc/81/69/63/431816963.db2.gz YACSVNGBGBJTJA-VCHYOVAHSA-N -1 0 308.297 3.295 50 30 DGEARM CCCS(=O)(=O)[N-]C(=O)c1sc(C2CCCC2)nc1C ZINC000096442346 431949904 /nfs/dbraw/zinc/94/99/04/431949904.db2.gz JMZJRXMWYLGMTM-UHFFFAOYSA-N -1 0 316.448 3.154 50 30 DGEARM COc1cc(C(=O)/C=C\c2cccs2)ccc1OCC(=O)[O-] ZINC000096792827 431956086 /nfs/dbraw/zinc/95/60/86/431956086.db2.gz VCXNGYHKDLDZEJ-WAYWQWQTSA-N -1 0 318.350 3.116 50 30 DGEARM COc1cccc(C([O-])=CC(=O)C(=O)Nc2ccccc2F)c1 ZINC000101355537 431984236 /nfs/dbraw/zinc/98/42/36/431984236.db2.gz VIKONXFQQYBCET-YBEGLDIGSA-N -1 0 315.300 3.098 50 30 DGEARM CCCc1ncc(C([O-])=C(C#N)C(=O)c2occc2C)s1 ZINC000102707953 431996696 /nfs/dbraw/zinc/99/66/96/431996696.db2.gz XIEFMWTWNYTQOH-JTQLQIEISA-N -1 0 302.355 3.202 50 30 DGEARM O=C(Nc1nnc2ccccn21)c1cc(O)ccc1C(F)(F)F ZINC000330032273 432889951 /nfs/dbraw/zinc/88/99/51/432889951.db2.gz KQBYSVMOZZHKIG-UHFFFAOYSA-N -1 0 322.246 3.090 50 30 DGEARM Cc1ccc2[nH]c(=O)c(C=NNc3ccc(C(=O)[O-])cc3)cc2c1 ZINC000009345228 301927009 /nfs/dbraw/zinc/92/70/09/301927009.db2.gz ZALWPFDUBNXRCM-VXLYETTFSA-N -1 0 321.336 3.393 50 30 DGEARM CCSc1cc(C([O-])=C(C#N)c2nc(C)cs2)ccn1 ZINC000097374899 337382782 /nfs/dbraw/zinc/38/27/82/337382782.db2.gz QRNNMITVONIIHY-NSHDSACASA-N -1 0 303.412 3.449 50 30 DGEARM C[C@@H](CN=Nc1nnc(-c2ccccc2)c(=O)[n-]1)c1ccccc1 ZINC000000096796 526235858 /nfs/dbraw/zinc/23/58/58/526235858.db2.gz ZBJCAAFAJARFAV-HCZVKUGISA-N -1 0 319.368 3.446 50 30 DGEARM O=C(CC1CCC1)[N-]S(=O)(=O)Cc1cc(Cl)ccc1F ZINC000084341449 545786951 /nfs/dbraw/zinc/78/69/51/545786951.db2.gz FHBNUROROWRNLC-UHFFFAOYSA-N -1 0 319.785 3.456 50 30 DGEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1ccc(C)c([N+](=O)[O-])c1 ZINC000254566166 658126754 /nfs/dbraw/zinc/12/67/54/658126754.db2.gz GVPIFIZKRHKVTI-UHFFFAOYSA-N -1 0 313.313 3.438 50 30 DGEARM C#Cc1cccc(N(CC)C(=O)CCc2ccccc2C(=O)[O-])c1 ZINC000097039171 185401353 /nfs/dbraw/zinc/40/13/53/185401353.db2.gz DRJJOSHGLBXXGV-UHFFFAOYSA-N -1 0 321.376 3.352 50 30 DGEARM CS(=O)(=O)[N-]C(=O)C1(c2ccc(Cl)c(Cl)c2)CCC1 ZINC000083987448 192394651 /nfs/dbraw/zinc/39/46/51/192394651.db2.gz ICEOKCATRHBASP-UHFFFAOYSA-N -1 0 322.213 3.331 50 30 DGEARM O=C([O-])C(C(=O)[C@H]1C[C@H]1c1ccccc1)=C1SCCS1 ZINC000006940026 304026810 /nfs/dbraw/zinc/02/68/10/304026810.db2.gz ZHNGWBFWEMYEET-QWRGUYRKSA-N -1 0 306.408 3.135 50 30 DGEARM COC(=O)C1=C([O-])CSC1=Nc1ccc(Cl)c(Cl)c1 ZINC000000302597 180752264 /nfs/dbraw/zinc/75/22/64/180752264.db2.gz VMCYDVUJFSLLHB-UHFFFAOYSA-N -1 0 318.181 3.106 50 30 DGEARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000003348247 181009870 /nfs/dbraw/zinc/00/98/70/181009870.db2.gz QWLJZZMHVXJSSC-UHFFFAOYSA-N -1 0 322.773 3.021 50 30 DGEARM COc1ccc2c(C=NNc3ccc(C(=O)[O-])cc3)c[nH]c2c1 ZINC000005576959 181259282 /nfs/dbraw/zinc/25/92/82/181259282.db2.gz RXPCBVCAIOTJMB-VXLYETTFSA-N -1 0 309.325 3.321 50 30 DGEARM CCc1n[n-]c(=S)n1N=Cc1ccccc1Br ZINC000005686832 181272393 /nfs/dbraw/zinc/27/23/93/181272393.db2.gz ZZLOBUSMTHULIN-NTUHNPAUSA-N -1 0 311.208 3.148 50 30 DGEARM Cc1cc(F)c(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)cc1F ZINC000096474042 193660916 /nfs/dbraw/zinc/66/09/16/193660916.db2.gz PISQQMZWTNNPOR-SNVBAGLBSA-N -1 0 315.341 3.275 50 30 DGEARM CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)c1 ZINC000013343410 181845076 /nfs/dbraw/zinc/84/50/76/181845076.db2.gz BUWCTWYTCLVTEU-JXMROGBWSA-N -1 0 309.321 3.239 50 30 DGEARM O=C([O-])CCOc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1 ZINC000058344398 184106996 /nfs/dbraw/zinc/10/69/96/184106996.db2.gz UMHBLXQTPXTXLV-RUDMXATFSA-N -1 0 312.321 3.142 50 30 DGEARM C=CCN(CC#Cc1ccccc1)C(=O)c1c([O-])cccc1F ZINC000063856492 184289748 /nfs/dbraw/zinc/28/97/48/184289748.db2.gz OGRRBBFKQMUBAU-UHFFFAOYSA-N -1 0 309.340 3.211 50 30 DGEARM CC(C)(CC(=O)[O-])CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000016481954 278598470 /nfs/dbraw/zinc/59/84/70/278598470.db2.gz MIQNPVBBBOQTOC-UHFFFAOYSA-N -1 0 320.414 3.328 50 30 DGEARM N#Cc1c(Nc2ccc(F)cc2)sc2c1[nH]c(=O)cc2[O-] ZINC000000141999 431133397 /nfs/dbraw/zinc/13/33/97/431133397.db2.gz YEZYAKKKYJAIAO-UHFFFAOYSA-N -1 0 301.302 3.050 50 30 DGEARM CC(=O)[N-]S(=O)(=O)c1ccc(N=Cc2ccc(C)s2)cc1 ZINC000000586793 431204571 /nfs/dbraw/zinc/20/45/71/431204571.db2.gz GBPGZHPCMUXHDC-OQLLNIDSSA-N -1 0 322.411 3.472 50 30 DGEARM O=C([O-])c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000007717166 431363288 /nfs/dbraw/zinc/36/32/88/431363288.db2.gz QNVUWMQGTZRSDZ-XBXARRHUSA-N -1 0 324.332 3.442 50 30 DGEARM N#Cc1ccc(NC(=O)CC2(C(=O)[O-])CCCCCC2)cc1 ZINC000013253220 431552422 /nfs/dbraw/zinc/55/24/22/431552422.db2.gz KSGPWTOAPXQNJT-UHFFFAOYSA-N -1 0 300.358 3.312 50 30 DGEARM CCN(CC)S(=O)(=O)[N-]C(=O)CCC=Cc1ccccc1 ZINC000096416169 431946971 /nfs/dbraw/zinc/94/69/71/431946971.db2.gz BXYLOHRWTQBIFV-WQLSENKSSA-N -1 0 310.419 3.023 50 30 DGEARM CCCCCCCCCCCC(=O)C[C@H](O)S(=O)(=O)[O-] ZINC000100019158 431980356 /nfs/dbraw/zinc/98/03/56/431980356.db2.gz JXCIHLUSRQSSRY-CQSZACIVSA-N -1 0 308.440 3.073 50 30 biogenic,in-vitro DGEARM O=C(C=C([O-])c1ccc(F)cc1)C(=O)Nc1ccc(F)cc1F ZINC000101355464 431983915 /nfs/dbraw/zinc/98/39/15/431983915.db2.gz ZEFZUVLARMCEET-NVNXTCNLSA-N -1 0 321.254 3.367 50 30 DGEARM CC1(C)Cc2c(C#N)c(=O)[n-]c(-c3ccc(Cl)cc3)c2CO1 ZINC000000341109 281369331 /nfs/dbraw/zinc/36/93/31/281369331.db2.gz SSJSXGNMJAIVRP-UHFFFAOYSA-N -1 0 314.772 3.418 50 30 DGEARM Cc1cc([O-])c(C(=O)/C=C/c2ccccc2OC(F)F)c(=O)o1 ZINC000102448812 431994379 /nfs/dbraw/zinc/99/43/79/431994379.db2.gz QBZOTVMBACZJAH-VOTSOKGWSA-N -1 0 322.263 3.151 50 30 DGEARM CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000078657817 519786268 /nfs/dbraw/zinc/78/62/68/519786268.db2.gz BJTRSQNTXNMURA-NEPJUHHUSA-N -1 0 301.795 3.138 50 30 DGEARM COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)c([O-])c1 ZINC000004045718 523542591 /nfs/dbraw/zinc/54/25/91/523542591.db2.gz ZTIPWOFLPVWZDX-WEVVVXLNSA-N -1 0 314.337 3.314 50 30 biogenic DGEARM O=C(CCCc1ccccc1)[N-]S(=O)(=O)c1ccccc1 ZINC000048406096 563697975 /nfs/dbraw/zinc/69/79/75/563697975.db2.gz VOAGKSQUBZRSOW-UHFFFAOYSA-N -1 0 303.383 3.355 50 30 DGEARM COc1ccc(/C=C/c2ncc(/C=C\C(=O)[O-])s2)cc1C#N ZINC000104266916 627417881 /nfs/dbraw/zinc/41/78/81/627417881.db2.gz RPACFBIGGIUNSX-JOVCIAKGSA-N -1 0 312.350 3.292 50 30 DGEARM O=C([O-])CCC(N=Nc1ccccc1[N+](=O)[O-])c1cccs1 ZINC000254598300 658131267 /nfs/dbraw/zinc/13/12/67/658131267.db2.gz TZHMCCRLYFCKON-UHFFFAOYSA-N -1 0 319.342 3.337 50 30 DGEARM O=C([O-])c1ccc(N=NC=CCc2ccccc2[N+](=O)[O-])cc1 ZINC000254791767 658179576 /nfs/dbraw/zinc/17/95/76/658179576.db2.gz RIQJRDLUIUGNFI-OWJSUJKRSA-N -1 0 311.297 3.404 50 30 DGEARM COc1cc(/C=C2/Cc3ccccc3C2=O)cc([N+](=O)[O-])c1[O-] ZINC000096766630 185386784 /nfs/dbraw/zinc/38/67/84/185386784.db2.gz LJEZUBXUAWJQDS-SDQBBNPISA-N -1 0 311.293 3.131 50 30 DGEARM COc1ccc(F)cc1C(=O)/C=C\c1ccc(C(=O)[O-])cc1 ZINC000096973241 185395206 /nfs/dbraw/zinc/39/52/06/185395206.db2.gz UHSGZVIDEVWLRB-YWEYNIOJSA-N -1 0 300.285 3.429 50 30 DGEARM CC(C)(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000005713448 181275647 /nfs/dbraw/zinc/27/56/47/181275647.db2.gz FMHHGGZNRDAEIY-GIDUJCDVSA-N -1 0 320.245 3.296 50 30 DGEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccc(F)cc2C)C1 ZINC000091847551 193116742 /nfs/dbraw/zinc/11/67/42/193116742.db2.gz OOSKQTSKEJHUSH-KRWDZBQOSA-N -1 0 305.349 3.017 50 30 DGEARM Cc1ccc(OCCCN2C(=O)/C(=N\[O-])c3cccc(C)c32)cc1 ZINC000039853993 183022386 /nfs/dbraw/zinc/02/23/86/183022386.db2.gz UZMWPSNODZHGJW-JZJYNLBNSA-N -1 0 324.380 3.297 50 30 DGEARM C[C@H](Oc1cccc(/C=C/C(=O)c2ccc(C#N)cc2)c1)C(=O)[O-] ZINC000058244899 184093786 /nfs/dbraw/zinc/09/37/86/184093786.db2.gz GPRTWIBJEBPKOL-RSPDNQDQSA-N -1 0 321.332 3.306 50 30 DGEARM N#Cc1ccc(C(=O)/C=C/c2cccc(OCCC(=O)[O-])c2)cc1 ZINC000058244649 184093995 /nfs/dbraw/zinc/09/39/95/184093995.db2.gz DJBRORDWQBPEAU-RMKNXTFCSA-N -1 0 321.332 3.308 50 30 DGEARM C=CC[C@@]1(C(=O)[O-])Nc2ccccc2N1C(=O)OC(C)(C)C ZINC000065337390 184325161 /nfs/dbraw/zinc/32/51/61/184325161.db2.gz CRQAWJMUMHLQEO-MRXNPFEDSA-N -1 0 304.346 3.211 50 30 DGEARM C=CCC1C(=O)N=C(SCc2ccccc2Cl)N=C1[O-] ZINC000000091179 431122004 /nfs/dbraw/zinc/12/20/04/431122004.db2.gz CCKICVVSVKQWSE-UHFFFAOYSA-N -1 0 308.790 3.150 50 30 DGEARM CC(C)COC(=O)N=c1[n-]nc(-c2cccc([N+](=O)[O-])c2)s1 ZINC000001315732 431220645 /nfs/dbraw/zinc/22/06/45/431220645.db2.gz FJWQPPLEFRAIEV-UHFFFAOYSA-N -1 0 322.346 3.331 50 30 DGEARM N#Cc1cc(C(=O)c2ccccc2[O-])cn2c3ccccc3nc12 ZINC000001398274 431222481 /nfs/dbraw/zinc/22/24/81/431222481.db2.gz AHSZBYMNURLKSC-UHFFFAOYSA-N -1 0 313.316 3.296 50 30 DGEARM COc1cc(/C=C/C(=O)c2ccc(C(=O)[O-])s2)cc(OC)c1 ZINC000007333360 431340336 /nfs/dbraw/zinc/34/03/36/431340336.db2.gz IARWJOKKSKLKIQ-ONEGZZNKSA-N -1 0 318.350 3.360 50 30 DGEARM CSc1ccc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)cc1 ZINC000013125101 431545913 /nfs/dbraw/zinc/54/59/13/431545913.db2.gz KBDWJCKGKPHQGO-VMPITWQZSA-N -1 0 302.351 3.272 50 30 DGEARM C[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)[N-]S(C)(=O)=O ZINC000078657722 431694004 /nfs/dbraw/zinc/69/40/04/431694004.db2.gz YVEGCNHPFXQYFC-ZETCQYMHSA-N -1 0 310.202 3.088 50 30 DGEARM COc1cc([O-])c(C(=O)/C=C\c2ccc(O)cc2)c(OC)c1 ZINC000033767833 431817552 /nfs/dbraw/zinc/81/75/52/431817552.db2.gz UXUFMIJZNYXWDX-YVMONPNESA-N -1 0 300.310 3.011 50 30 DGEARM N#Cc1ccc(NC(=O)c2c[n-]c3ccc(Cl)cc3c2=O)cc1 ZINC000032604984 431784358 /nfs/dbraw/zinc/78/43/58/431784358.db2.gz HTNDDEWWVLLZBK-UHFFFAOYSA-N -1 0 323.739 3.305 50 30 DGEARM O=C([O-])CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1 ZINC000047202724 431907290 /nfs/dbraw/zinc/90/72/90/431907290.db2.gz VLOGDVMGMVHPGF-SDNWHVSQSA-N -1 0 324.332 3.199 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)CCOCC(C)C)cc1C ZINC000048474610 431926698 /nfs/dbraw/zinc/92/66/98/431926698.db2.gz OQKJDKZWZGUYNI-UHFFFAOYSA-N -1 0 313.419 3.011 50 30 DGEARM CCC[C@H](C)C(=O)[N-]S(=O)(=O)c1cccc2cnccc21 ZINC000096441974 431950352 /nfs/dbraw/zinc/95/03/52/431950352.db2.gz YRNFMTCSNNEUCL-NSHDSACASA-N -1 0 306.387 3.316 50 30 DGEARM Cc1cccc(OCCN2C(=O)C(=N[O-])c3cc(C)cc(C)c32)c1 ZINC000254834992 432404607 /nfs/dbraw/zinc/40/46/07/432404607.db2.gz PIQRAVBRJQPYKP-UHFFFAOYSA-N -1 0 324.380 3.216 50 30 DGEARM COc1cc(/C=N/c2cc(C)c(C)nc2C)c([O-])c([N+](=O)[O-])c1 ZINC000226794834 432708798 /nfs/dbraw/zinc/70/87/98/432708798.db2.gz OVRWRMMTYDPCSR-CAOOACKPSA-N -1 0 315.329 3.380 50 30 DGEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(Cl)cc1 ZINC000103503809 303157564 /nfs/dbraw/zinc/15/75/64/303157564.db2.gz QRTQLGWXGZVBGW-CQSZACIVSA-N -1 0 304.777 3.111 50 30 DGEARM Cc1cc(F)c(S(=O)(=O)[N-]C(=O)CC2CCC2)cc1F ZINC000096474045 533813921 /nfs/dbraw/zinc/81/39/21/533813921.db2.gz DFKWMTPBYHAIDX-UHFFFAOYSA-N -1 0 303.330 3.109 50 30 DGEARM COc1ccc(/C=C/C(=O)c2ccc(C(=O)[O-])s2)cc1OC ZINC000027123225 523400713 /nfs/dbraw/zinc/40/07/13/523400713.db2.gz PKOKNHUQUUUTIJ-HWKANZROSA-N -1 0 318.350 3.360 50 30 DGEARM Cc1cc([C@@H](C)C(=O)[N-]S(=O)(=O)CC(C)(C)C)c(C)o1 ZINC000095396262 525443963 /nfs/dbraw/zinc/44/39/63/525443963.db2.gz PQTVFTMZSQYGRL-SNVBAGLBSA-N -1 0 301.408 3.332 50 30 DGEARM O=C([O-])C(=O)/C(=C/c1ccsc1)c1ccc2ccccc2n1 ZINC000032642038 527549630 /nfs/dbraw/zinc/54/96/30/527549630.db2.gz XEIOVMVRJOZNBF-UKTHLTGXSA-N -1 0 309.346 3.491 50 30 DGEARM Cc1cc(S(=O)(=O)[N-]c2cccc(C)c2C#N)c(C)s1 ZINC000181147535 546154294 /nfs/dbraw/zinc/15/42/94/546154294.db2.gz VTASFKMZJJKXGY-UHFFFAOYSA-N -1 0 306.412 3.346 50 30 DGEARM CC=C(C)C(=O)[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000089964562 185272210 /nfs/dbraw/zinc/27/22/10/185272210.db2.gz QHBFLLCPGWKBMA-BAQGIRSFSA-N -1 0 307.293 3.317 50 30 DGEARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000003438586 181019696 /nfs/dbraw/zinc/01/96/96/181019696.db2.gz QYBCAZAAHLKVJV-UHFFFAOYSA-N -1 0 322.773 3.021 50 30 DGEARM COc1cc(/C=C/C(=O)c2ccccc2[O-])cc(OC)c1OC ZINC000004042476 181066026 /nfs/dbraw/zinc/06/60/26/181066026.db2.gz SRSBUHVXNLHWHU-CMDGGOBGSA-N -1 0 314.337 3.314 50 30 biogenic,in-vivo DGEARM O=C([O-])COc1ccc(C=NNc2cccc3cccnc32)cc1 ZINC000005008904 181189811 /nfs/dbraw/zinc/18/98/11/181189811.db2.gz BLOPMAIQKPLBQJ-RGVLZGJSSA-N -1 0 321.336 3.144 50 30 DGEARM C[C@H](Cc1ccc(Cl)cc1Cl)C(=O)[N-]S(C)(=O)=O ZINC000078657728 191906546 /nfs/dbraw/zinc/90/65/46/191906546.db2.gz YVEGCNHPFXQYFC-SSDOTTSWSA-N -1 0 310.202 3.088 50 30 DGEARM COc1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)c(OC)c1 ZINC000005400086 181239729 /nfs/dbraw/zinc/23/97/29/181239729.db2.gz ZGOJJBQEAOMRNO-BJMVGYQFSA-N -1 0 312.321 3.298 50 30 biogenic DGEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2ccc(F)cc2C)C1 ZINC000091847548 193117033 /nfs/dbraw/zinc/11/70/33/193117033.db2.gz OOSKQTSKEJHUSH-QGZVFWFLSA-N -1 0 305.349 3.017 50 30 DGEARM CCOC(=O)c1cc(C#N)c(SCc2ccccc2)[n-]c1=O ZINC000015659197 182010438 /nfs/dbraw/zinc/01/04/38/182010438.db2.gz XZVCOPLBBGFVIU-UHFFFAOYSA-N -1 0 314.366 3.128 50 30 DGEARM O=C(CCc1ccco1)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000048460934 256535947 /nfs/dbraw/zinc/53/59/47/256535947.db2.gz KSMJOJSSLNKMFB-UHFFFAOYSA-N -1 0 319.791 3.273 50 30 DGEARM Cc1cc(S(=O)(=O)[N-]C(=O)CCc2cccnc2)c(C)s1 ZINC000095443219 257272167 /nfs/dbraw/zinc/27/21/67/257272167.db2.gz VBEVCXOGBXAGNV-UHFFFAOYSA-N -1 0 324.427 3.038 50 30 DGEARM C[C@@H](C(=O)[N-]S(=O)(=O)c1cncc(Cl)c1)c1ccccc1 ZINC000097098278 400283357 /nfs/dbraw/zinc/28/33/57/400283357.db2.gz CCICRVIHISYRNJ-SNVBAGLBSA-N -1 0 324.789 3.184 50 30 DGEARM N#CC(=C([O-])c1ccc(Br)o1)c1ccc(F)cn1 ZINC000078984906 400838286 /nfs/dbraw/zinc/83/82/86/400838286.db2.gz JBIGUFAJJOUYTB-QMMMGPOBSA-N -1 0 309.094 3.066 50 30 DGEARM O=C([N-]S(=O)(=O)c1cccs1)c1ccccc1Cl ZINC000000617754 431207414 /nfs/dbraw/zinc/20/74/14/431207414.db2.gz QIZMZAYLRMMOAA-UHFFFAOYSA-N -1 0 301.776 3.095 50 30 DGEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccco2)c1 ZINC000001251171 431216118 /nfs/dbraw/zinc/21/61/18/431216118.db2.gz ZBCJYYVHORVKKH-OQLLNIDSSA-N -1 0 300.343 3.091 50 30 DGEARM COC(=O)c1ccc(/C=N/c2cccc(/C=C/C(=O)[O-])c2)cc1 ZINC000003040909 431282112 /nfs/dbraw/zinc/28/21/12/431282112.db2.gz HBSCAQALQAFWGM-PFPWIQQFSA-N -1 0 309.321 3.322 50 30 DGEARM CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])c1C#N ZINC000002748376 431266813 /nfs/dbraw/zinc/26/68/13/431266813.db2.gz LQBNODLGZKGBHW-VXGBXAGGSA-N -1 0 318.398 3.096 50 30 DGEARM O=C([O-])C(C(=O)[C@H]1C[C@@H]1c1ccccc1)=C1SCCS1 ZINC000006940030 431328254 /nfs/dbraw/zinc/32/82/54/431328254.db2.gz ZHNGWBFWEMYEET-MNOVXSKESA-N -1 0 306.408 3.135 50 30 DGEARM COc1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1F ZINC000007336058 431341401 /nfs/dbraw/zinc/34/14/01/431341401.db2.gz LXQXYCZKPOQOIN-XBXARRHUSA-N -1 0 300.285 3.429 50 30 DGEARM COc1ccc(C(=O)/C=C/c2ccsc2)cc1CC(=O)[O-] ZINC000007353282 431344201 /nfs/dbraw/zinc/34/42/01/431344201.db2.gz MRUYYMJHLWLFAF-DUXPYHPUSA-N -1 0 302.351 3.280 50 30 DGEARM N#Cc1cc([N-]S(=O)(=O)c2ccccc2F)ccc1Cl ZINC000010514802 431464341 /nfs/dbraw/zinc/46/43/41/431464341.db2.gz IRDXNNHMUCLAFM-UHFFFAOYSA-N -1 0 310.737 3.152 50 30 DGEARM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000009314665 431430970 /nfs/dbraw/zinc/43/09/70/431430970.db2.gz DQOZYYAWQAROAC-UHFFFAOYSA-N -1 0 300.383 3.482 50 30 DGEARM COc1ccc(OC)c(/C=C/C(=O)c2c([O-])cccc2OC)c1 ZINC000048057026 431918369 /nfs/dbraw/zinc/91/83/69/431918369.db2.gz IGGNNEJKAJQXOV-VQHVLOKHSA-N -1 0 314.337 3.314 50 30 DGEARM COc1ccc(/C=C/C(=O)c2c([O-])cccc2OC)c(OC)c1 ZINC000048057080 431918791 /nfs/dbraw/zinc/91/87/91/431918791.db2.gz MHICSHASZRDTSE-CSKARUKUSA-N -1 0 314.337 3.314 50 30 DGEARM CCC(CC)C(=O)C(C#N)=C([O-])c1ccc(OC)c(OC)c1 ZINC000100684484 431982778 /nfs/dbraw/zinc/98/27/78/431982778.db2.gz UPEOHIAYUJBVCV-ZDUSSCGKSA-N -1 0 303.358 3.032 50 30 DGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1C#N ZINC000100148552 431981204 /nfs/dbraw/zinc/98/12/04/431981204.db2.gz KVPYGBFHJROQLG-VBKFSLOCSA-N -1 0 302.337 3.277 50 30 DGEARM CCCCOC(=O)N=c1[n-]nc(COc2ccccc2)s1 ZINC000002055929 331468848 /nfs/dbraw/zinc/46/88/48/331468848.db2.gz QHHASNVEEUJUFQ-UHFFFAOYSA-N -1 0 307.375 3.479 50 30 DGEARM CC(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccccc1O ZINC000018190329 331577964 /nfs/dbraw/zinc/57/79/64/331577964.db2.gz YVTUDTFVQKVHBP-KEBDBYFISA-N -1 0 318.340 3.048 50 30 DGEARM Cc1cc(C(C#N)=C([O-])c2csc(-c3ccco3)n2)nc(C)n1 ZINC000041560636 525500799 /nfs/dbraw/zinc/50/07/99/525500799.db2.gz BTKNEVNBUJNXDL-NSHDSACASA-N -1 0 324.365 3.300 50 30 DGEARM Nc1ccccc1N=C(CC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000033320533 527528289 /nfs/dbraw/zinc/52/82/89/527528289.db2.gz GHOXWRJZAYMHEO-NTEUORMPSA-N -1 0 316.744 3.186 50 30 DGEARM O=C([O-])C(=O)/C(=C/c1cccs1)c1ccc2ccccc2n1 ZINC000032642003 527550099 /nfs/dbraw/zinc/55/00/99/527550099.db2.gz ONRVIXLSPHMFOU-JLHYYAGUSA-N -1 0 309.346 3.491 50 30 DGEARM O=C([O-])COc1ccc(C(=O)/C=C/c2cc(F)ccc2F)cc1 ZINC000040139713 527617177 /nfs/dbraw/zinc/61/71/77/527617177.db2.gz BBBJMXAQQIENQX-FPYGCLRLSA-N -1 0 318.275 3.324 50 30 DGEARM COc1ccc(/C=C\C(=O)C(C(=O)[O-])=C2SCS2)cc1 ZINC000033470084 620696533 /nfs/dbraw/zinc/69/65/33/620696533.db2.gz OUOITKYNPPXIAK-DAXSKMNVSA-N -1 0 308.380 3.011 50 30 DGEARM CCc1oc2ccccc2c1C=CC([O-])=C1C(=O)C=C(C)OC1=O ZINC000101006960 619120815 /nfs/dbraw/zinc/12/08/15/619120815.db2.gz RXCPUPOQBCOFQD-BLGFXRMMSA-N -1 0 324.332 3.223 50 30 DGEARM O=c1oc2ccccc2c([O-])c1C=Nc1cccc2cccnc21 ZINC000828327434 627546882 /nfs/dbraw/zinc/54/68/82/627546882.db2.gz SJSSBLHGZZCDDX-SDNWHVSQSA-N -1 0 316.316 3.333 50 30 DGEARM COc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)c([O-])c1 ZINC000097165871 657608562 /nfs/dbraw/zinc/60/85/62/657608562.db2.gz BJKHFIGVPSKPOK-XVNBXDOJSA-N -1 0 306.321 3.240 50 30 DGEARM COc1cccc(/C=C\C(=O)c2ccc(OCC(=O)[O-])cc2)c1 ZINC000097993459 657701555 /nfs/dbraw/zinc/70/15/55/657701555.db2.gz BZUQCRZTLNCSEE-YHYXMXQVSA-N -1 0 312.321 3.055 50 30 DGEARM CCCc1ccc(C([O-])=C(C#N)C(=O)c2ccc(OC)nc2)cc1 ZINC000103332620 432007240 /nfs/dbraw/zinc/00/72/40/432007240.db2.gz JDQDBAGYLIRSAY-MRXNPFEDSA-N -1 0 322.364 3.248 50 30 DGEARM CCC[C@H](C)S(=O)(=O)[N-]C(=O)C[C@@H](C)c1c(C)noc1C ZINC000095436851 185365070 /nfs/dbraw/zinc/36/50/70/185365070.db2.gz AFYNBDABEAJNGK-ZJUUUORDSA-N -1 0 316.423 3.260 50 30 DGEARM Cc1ccc(C([O-])=C(C#N)C(=O)N[C@H](C)c2ccccc2)s1 ZINC000103503731 432010639 /nfs/dbraw/zinc/01/06/39/432010639.db2.gz ARRXLDKGKZIMNN-OCCSQVGLSA-N -1 0 312.394 3.256 50 30 DGEARM N#Cc1c(N)nc(-c2cc(C(=O)[O-])cs2)cc1-c1ccco1 ZINC000071754588 191025319 /nfs/dbraw/zinc/02/53/19/191025319.db2.gz TXQGQNUPFIWXLA-UHFFFAOYSA-N -1 0 311.322 3.222 50 30 DGEARM Cc1ccc(Nc2c(C#N)[n-]c(=O)n2-c2ccc(C)cc2)cc1 ZINC000072238508 191081511 /nfs/dbraw/zinc/08/15/11/191081511.db2.gz XWMWZSRRESDWFN-UHFFFAOYSA-N -1 0 304.353 3.398 50 30 DGEARM CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])c1C#N ZINC000004144662 181078678 /nfs/dbraw/zinc/07/86/78/181078678.db2.gz NELBBNFHJUDEQE-NEPJUHHUSA-N -1 0 320.414 3.320 50 30 DGEARM O=C([O-])COc1ccccc1C=NNc1ccc(Cl)cc1 ZINC000005294470 181227383 /nfs/dbraw/zinc/22/73/83/181227383.db2.gz RADKZCMXADYVTH-RQZCQDPDSA-N -1 0 304.733 3.249 50 30 DGEARM Cn1c2ccccc2c(C#N)c1CNc1ccccc1C(=O)[O-] ZINC000005588876 181261475 /nfs/dbraw/zinc/26/14/75/181261475.db2.gz AHAFGDDLACCRPS-UHFFFAOYSA-N -1 0 305.337 3.360 50 30 DGEARM COc1ccc(OC)c(/C=C/C(=O)c2cc(F)ccc2[O-])c1 ZINC000048057023 183617613 /nfs/dbraw/zinc/61/76/13/183617613.db2.gz VLHXJPAPLGACMR-ZZXKWVIFSA-N -1 0 302.301 3.445 50 30 DGEARM CN(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccco2)cc1 ZINC000005810228 400089943 /nfs/dbraw/zinc/08/99/43/400089943.db2.gz XBMWKXRKSLXOAO-MHWRWJLKSA-N -1 0 313.386 3.149 50 30 DGEARM CN(Cc1ccccc1)C(=O)C(C#N)=C([O-])c1ccoc1C1CC1 ZINC000252496776 401094769 /nfs/dbraw/zinc/09/47/69/401094769.db2.gz PRPUJXWTQVATAC-INIZCTEOSA-N -1 0 322.364 3.138 50 30 DGEARM Cc1cccc2c1[N+](CCCOc1ccccc1C)C(=O)C2=N[O-] ZINC000343516963 229127295 /nfs/dbraw/zinc/12/72/95/229127295.db2.gz QSICIXUVGJOKJH-UHFFFAOYSA-N -1 0 324.380 3.263 50 30 DGEARM C=CCn1c(=O)c2c3c(sc2[n-]c1=S)CO[C@@H](C(C)C)C3 ZINC000000460085 277892655 /nfs/dbraw/zinc/89/26/55/277892655.db2.gz WQMBBKOPQYLGRE-SNVBAGLBSA-N -1 0 322.455 3.404 50 30 DGEARM CC(=N\O)/C(=N\[O-])C(=O)N(C1CCCCC1)C1CCCCC1 ZINC000006292579 277928869 /nfs/dbraw/zinc/92/88/69/277928869.db2.gz DOOIBQCEMCKXGV-NLKSIUOISA-N -1 0 309.410 3.161 50 30 DGEARM CC(C)(C)C(=O)C(C#N)=C([O-])c1ccc(Br)cc1 ZINC000103502272 278295024 /nfs/dbraw/zinc/29/50/24/278295024.db2.gz KVUUMUASRLOHIN-LLVKDONJSA-N -1 0 308.175 3.387 50 30 DGEARM N#Cc1ccc(NC(=O)C[C@@H](CC(=O)[O-])c2ccccc2)cc1 ZINC000000153145 431136702 /nfs/dbraw/zinc/13/67/02/431136702.db2.gz VYOBOHDDWPSIJM-HNNXBMFYSA-N -1 0 308.337 3.145 50 30 DGEARM CC(=O)NC([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F ZINC000002187959 431247225 /nfs/dbraw/zinc/24/72/25/431247225.db2.gz KHKFLJAWPZUDJZ-UHFFFAOYSA-N -1 0 318.192 3.195 50 30 DGEARM CCCCCCCOc1ccc(C(=O)N[C@@H](C)C(=O)[O-])cc1 ZINC000002309517 431248382 /nfs/dbraw/zinc/24/83/82/431248382.db2.gz FFHNDNYGFVSKNK-ZDUSSCGKSA-N -1 0 307.390 3.239 50 30 DGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(F)cc2)c(C)c1 ZINC000002709245 431264633 /nfs/dbraw/zinc/26/46/33/431264633.db2.gz SEVMVKLRFMEXSN-UHFFFAOYSA-N -1 0 307.346 3.136 50 30 DGEARM C#Cc1cccc([N-]S(=O)(=O)c2cccc3cc(C)cnc32)c1 ZINC000012526171 431514276 /nfs/dbraw/zinc/51/42/76/431514276.db2.gz UIWZCKZKUBHRNQ-UHFFFAOYSA-N -1 0 322.389 3.325 50 30 DGEARM Cc1cc(C)nc(C(C#N)=C([O-])c2cc(F)c(F)c(F)c2)n1 ZINC000078410986 431665562 /nfs/dbraw/zinc/66/55/62/431665562.db2.gz CNEJCUZSLKXILJ-JTQLQIEISA-N -1 0 305.259 3.001 50 30 DGEARM Cc1csc(C(C#N)=C([O-])c2ccccc2-c2nc(C)no2)n1 ZINC000097055630 431958568 /nfs/dbraw/zinc/95/85/68/431958568.db2.gz DEKOGEAHVGCPQK-CYBMUJFWSA-N -1 0 324.365 3.300 50 30 DGEARM CCOc1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100833700 431983292 /nfs/dbraw/zinc/98/32/92/431983292.db2.gz YFDNLNQJZBGSQP-LVZFUZTISA-N -1 0 322.368 3.276 50 30 DGEARM CC(=Nc1ccc2ccccc2c1)c1c(O)nc([O-])sc1=O ZINC000253534743 432399221 /nfs/dbraw/zinc/39/92/21/432399221.db2.gz UZZCNLDAOHEEGI-UHFFFAOYSA-N -1 0 312.350 3.208 50 30 DGEARM Cc1ccc([C@H]2C=C(C(=O)[O-])NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000102411720 301809174 /nfs/dbraw/zinc/80/91/74/301809174.db2.gz GWDJQUQXYZSAMW-CYBMUJFWSA-N -1 0 311.381 3.294 50 30 DGEARM COc1ccc2nc(C([O-])=C(C#N)c3ccc(F)cn3)ccc2c1 ZINC000091698026 545838774 /nfs/dbraw/zinc/83/87/74/545838774.db2.gz XGJCUINRAHMRGW-AWEZNQCLSA-N -1 0 321.311 3.268 50 30 DGEARM CC(=CC(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1)C(C)(C)C ZINC000078948066 655544447 /nfs/dbraw/zinc/54/44/47/655544447.db2.gz DOEWPCBGMXOVPD-XFXZXTDPSA-N -1 0 320.414 3.337 50 30 DGEARM C=C(C)COc1ccc(C(=O)N[C@@H](CCC)CC(=O)[O-])cc1 ZINC000055200408 656869743 /nfs/dbraw/zinc/86/97/43/656869743.db2.gz HUXLGGJBPSDFEM-AWEZNQCLSA-N -1 0 305.374 3.015 50 30 DGEARM CC(=CC(=O)[N-]S(C)(=O)=O)c1ccccc1C(F)(F)F ZINC000076758377 661997143 /nfs/dbraw/zinc/99/71/43/661997143.db2.gz PHUHGEOTYHLZBS-FPLPWBNLSA-N -1 0 307.293 3.025 50 30 DGEARM