smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCc1c(C)nc2c(-c3ccc(OC)c(OC)c3)c(C)[n-]n2c1=O ZINC000101328592 219122144 /nfs/dbraw/zinc/12/21/44/219122144.db2.gz VNVRVWAEPHXXHA-UHFFFAOYSA-N -1 0 339.395 3.464 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(-c2ccccc2)n[nH]1 ZINC000100005601 203988150 /nfs/dbraw/zinc/98/81/50/203988150.db2.gz OEHHSSGDHXAWRS-PTGBLXJZSA-N -1 0 344.378 3.267 50 30 EGEARM Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(O)cc1O ZINC000001260504 452649284 /nfs/dbraw/zinc/64/92/84/452649284.db2.gz YMNINRDDCPNAGD-RQZCQDPDSA-N -1 0 326.381 3.210 50 30 EGEARM CCc1ccc2nc3[n-]c(NN=Cc4ccc(O)cc4)nnc-3c2c1 ZINC000005029581 452831946 /nfs/dbraw/zinc/83/19/46/452831946.db2.gz MTCLBHMPZLYSMI-VXLYETTFSA-N -1 0 332.367 3.220 50 30 EGEARM CCOc1cc(C=Nn2c(CC)n[n-]c2=S)cc(Cl)c1O ZINC000006519858 452950151 /nfs/dbraw/zinc/95/01/51/452950151.db2.gz FBVARRJFERGZJQ-VIZOYTHASA-N -1 0 326.809 3.143 50 30 EGEARM CC1=NOC(=O)/C1=C\c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000012630418 453386550 /nfs/dbraw/zinc/38/65/50/453386550.db2.gz LUJRJNMDBUGJPA-YVLHZVERSA-N -1 0 337.331 3.280 50 30 EGEARM O=C1/C(=N/[O-])c2ccccc2N1CCOc1ccc2ccccc2c1 ZINC000039853893 453945811 /nfs/dbraw/zinc/94/58/11/453945811.db2.gz UGYUQYOFTWSDNX-XUTLUUPISA-N -1 0 332.359 3.444 50 30 EGEARM O=C([O-])C(F)(F)[C@@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000100912209 304027219 /nfs/dbraw/zinc/02/72/19/304027219.db2.gz DFWIISOTHWLFTD-GSVOUGTGSA-N -1 0 347.055 3.276 50 30 EGEARM C=CCc1cc(C(=O)N2CCCC[C@@H]2CCC(=O)[O-])ccc1OC ZINC000426589071 257962296 /nfs/dbraw/zinc/96/22/96/257962296.db2.gz QKFNGRGHAKIZLH-MRXNPFEDSA-N -1 0 331.412 3.283 50 30 EGEARM CCCCCCCCNC(=O)c1c([O-])c2ccccc2n(C)c1=O ZINC000002271871 258049615 /nfs/dbraw/zinc/04/96/15/258049615.db2.gz OTYCXPSVWHBGBD-UHFFFAOYSA-N -1 0 330.428 3.334 50 30 EGEARM COc1ccc(OC)c(C=Nn2c(=S)[n-]nc2-c2ccco2)c1 ZINC000001300657 452653192 /nfs/dbraw/zinc/65/31/92/452653192.db2.gz KFYSXAOZGCZKFZ-CXUHLZMHSA-N -1 0 330.369 3.100 50 30 EGEARM O=C(/C=C/N1CCN(c2ccccc2F)CC1)c1ccccc1[O-] ZINC000096137230 454291824 /nfs/dbraw/zinc/29/18/24/454291824.db2.gz HTVRDURQPFUIHT-MDZDMXLPSA-N -1 0 326.371 3.050 50 30 EGEARM O=C([O-])C[C@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000001277566 304087375 /nfs/dbraw/zinc/08/73/75/304087375.db2.gz YHPXYKMSQIMFLO-IAFNSTAXSA-N -1 0 326.377 3.297 50 30 EGEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000101231810 206283695 /nfs/dbraw/zinc/28/36/95/206283695.db2.gz SWFGLWAEXFMDND-HVESIFNPSA-N -1 0 337.350 3.433 50 30 EGEARM N#Cc1c(=O)[n-]cc(/C=N/N=C/c2ccccc2)c1Nc1ccccc1 ZINC000008691943 453221503 /nfs/dbraw/zinc/22/15/03/453221503.db2.gz IQINVWKZELEQSD-GKZLBNLFSA-N -1 0 341.374 3.443 50 30 EGEARM Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=N/[O-])cc1 ZINC000016310734 453599598 /nfs/dbraw/zinc/59/95/98/453599598.db2.gz MTPHCMOBPMUDKM-CXUHLZMHSA-N -1 0 325.773 3.224 50 30 EGEARM C/C(=N\[O-])C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 ZINC000100067474 454463602 /nfs/dbraw/zinc/46/36/02/454463602.db2.gz BZYBVEXQKZBCRX-QOZVTFESSA-N -1 0 336.701 3.161 50 30 EGEARM COc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C#N)CCC3)c1[O-] ZINC000004150737 295027319 /nfs/dbraw/zinc/02/73/19/295027319.db2.gz FZLFHDYIPUJKSR-QGMBQPNBSA-N -1 0 343.364 3.481 50 30 EGEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)ccc1O ZINC000001239452 452649213 /nfs/dbraw/zinc/64/92/13/452649213.db2.gz ULUUPBXLBTXAFU-LICLKQGHSA-N -1 0 326.381 3.204 50 30 EGEARM COc1cc(C=Nc2n[n-]c(=S)n2Cc2ccccc2)ccc1O ZINC000002392028 452694582 /nfs/dbraw/zinc/69/45/82/452694582.db2.gz PQLGMQSACXVHDE-VCHYOVAHSA-N -1 0 340.408 3.454 50 30 EGEARM O=C([O-])CCC(=O)Nc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004263777 452798168 /nfs/dbraw/zinc/79/81/68/452798168.db2.gz FUYWNUOIPOWIHB-WOJGMQOQSA-N -1 0 341.323 3.149 50 30 EGEARM CCc1ccc(-c2c[nH]nc2C=Nn2c(=S)[n-]nc2C(F)F)cc1 ZINC000008338695 453194082 /nfs/dbraw/zinc/19/40/82/453194082.db2.gz ZUUCASZFFCLTAL-UFWORHAWSA-N -1 0 348.382 3.339 50 30 EGEARM N#Cc1c(N)nc2c(c1-c1ccc(O)cc1Cl)N1CCC2CC1 ZINC000101816117 454485088 /nfs/dbraw/zinc/48/50/88/454485088.db2.gz OOFLTCFFGVMORD-UHFFFAOYSA-N -1 0 326.787 3.259 50 30 EGEARM COc1ccc(OC)c(/C=C/C(=O)c2c([O-])cc(OC)cc2OC)c1 ZINC000048057042 524800704 /nfs/dbraw/zinc/80/07/04/524800704.db2.gz RHCLDCCTKQILMS-FNORWQNLSA-N -1 0 344.363 3.323 50 30 EGEARM [O-]C(=[NH+]c1nnc(-c2ccccc2F)[n-]1)N1CCc2sccc2C1 ZINC000023619729 202105879 /nfs/dbraw/zinc/10/58/79/202105879.db2.gz GZOZCVFCSNSABI-UHFFFAOYSA-N -1 0 343.387 3.276 50 30 EGEARM O=C([O-])C[C@@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000013116575 304080871 /nfs/dbraw/zinc/08/08/71/304080871.db2.gz YHPXYKMSQIMFLO-YWMAMYRUSA-N -1 0 326.377 3.297 50 30 EGEARM N#Cc1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000005631049 201362308 /nfs/dbraw/zinc/36/23/08/201362308.db2.gz FUDLCZYASOUKOC-OLZOCXBDSA-N -1 0 344.436 3.494 50 30 EGEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000101231785 206283818 /nfs/dbraw/zinc/28/38/18/206283818.db2.gz IXZDOUVKWZTKBL-GROYHEBESA-N -1 0 337.350 3.433 50 30 EGEARM CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)/C=C/C(=O)[O-])sc2C1 ZINC000000367175 278548674 /nfs/dbraw/zinc/54/86/74/278548674.db2.gz RLLYRVLFUBPTNA-FGEFZZPRSA-N -1 0 332.425 3.350 50 30 EGEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C ZINC000100005665 281701044 /nfs/dbraw/zinc/70/10/44/281701044.db2.gz LAXHHVNLBQUZCR-MNDPQUGUSA-N -1 0 337.339 3.094 50 30 EGEARM N#Cc1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CCCC2 ZINC000002707844 303177445 /nfs/dbraw/zinc/17/74/45/303177445.db2.gz YIGOKRMCEPRFIQ-RYUDHWBXSA-N -1 0 332.425 3.328 50 30 EGEARM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3c(c2)OCCO3)c1[O-] ZINC000000217860 452538837 /nfs/dbraw/zinc/53/88/37/452538837.db2.gz VNGOQTYMKFHZMD-CAOOACKPSA-N -1 0 334.715 3.476 50 30 EGEARM O=c1c(/C=N/[O-])c(Sc2ccc(Cl)cc2)nc2ccccn12 ZINC000001481411 452667333 /nfs/dbraw/zinc/66/73/33/452667333.db2.gz SZBFRBXTQCBPTG-RQZCQDPDSA-N -1 0 331.784 3.307 50 30 EGEARM N#Cc1c(=O)[n-]c(SCc2ccc(F)cc2)nc1-c1ccco1 ZINC000018219310 453648583 /nfs/dbraw/zinc/64/85/83/453648583.db2.gz DXRLBFPEYLCEPQ-UHFFFAOYSA-N -1 0 327.340 3.333 50 30 EGEARM O=C1C(=N[O-])c2ccccc2[N+]1CCOc1cccc2ccccc21 ZINC000343516936 456675295 /nfs/dbraw/zinc/67/52/95/456675295.db2.gz KCNYMQHIGSOHRK-UHFFFAOYSA-N -1 0 332.359 3.409 50 30 EGEARM CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](C)[C@H](C)CC(=O)[O-] ZINC000390834864 457446066 /nfs/dbraw/zinc/44/60/66/457446066.db2.gz JLKVYKGJSWVYPZ-NVQFYFQMSA-N -1 0 338.320 3.038 50 30 EGEARM O=C1Nc2ccccc2[C@H]1N/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000022343453 1291213096 /nfs/dbraw/zinc/21/30/96/1291213096.db2.gz UBXRDFCZBUFPDB-BPGOPIFBSA-N -1 0 336.178 3.316 50 30 EGEARM N#C[C@]12C(=O)[N-]C(=O)[C@@]1(C#N)[C@H](c1ccccc1)OC1=C2CCCC1 ZINC000096336773 303173711 /nfs/dbraw/zinc/17/37/11/303173711.db2.gz IYSNUIRHZVZNJJ-ZYSHUDEJSA-N -1 0 333.347 3.103 50 30 EGEARM CN1C(=O)/C(=C/c2ccco2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000013124065 453446814 /nfs/dbraw/zinc/44/68/14/453446814.db2.gz KACKSKKMNBHRSR-WBCCSYDZSA-N -1 0 328.349 3.212 50 30 EGEARM CCOc1ccc(C(=O)CC(=Nc2ccc(OC)cc2)C(=O)[O-])cc1 ZINC000004754655 520871397 /nfs/dbraw/zinc/87/13/97/520871397.db2.gz KBJBPTAPIHHLLK-ATVHPVEESA-N -1 0 341.363 3.357 50 30 EGEARM Cc1ccccc1OCC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000000617159 525276522 /nfs/dbraw/zinc/27/65/22/525276522.db2.gz VZPHJENDSOWIEZ-UHFFFAOYSA-N -1 0 339.800 3.373 50 30 EGEARM Cc1[nH]c2ccccc2c1C(=O)[N-]S(=O)(=O)Nc1ccccc1 ZINC000005749090 525431582 /nfs/dbraw/zinc/43/15/82/525431582.db2.gz LEFDJUYLVCCIGX-UHFFFAOYSA-N -1 0 329.381 3.138 50 30 EGEARM COc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)c2cccnc12 ZINC000824645519 1320273355 /nfs/dbraw/zinc/27/33/55/1320273355.db2.gz BKOIOUNWQZEKNH-SDNWHVSQSA-N -1 0 346.342 3.341 50 30 biogenic EGEARM Cc1ccc(S(=O)(=O)[N-]NC(=S)Nc2cccc(C)c2C)cc1 ZINC000013545179 201900105 /nfs/dbraw/zinc/90/01/05/201900105.db2.gz PCKPNNCZCZLAGY-UHFFFAOYSA-N -1 0 349.481 3.203 50 30 EGEARM Cc1noc(C)c1CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000031619745 202207492 /nfs/dbraw/zinc/20/74/92/202207492.db2.gz LOLYVWSKBGOOCS-UHFFFAOYSA-N -1 0 338.392 3.206 50 30 EGEARM CC(C)c1cc(-c2ccc(O[C@H](C)C(=O)[O-])cc2)c(C#N)c(N)n1 ZINC000071388764 203093240 /nfs/dbraw/zinc/09/32/40/203093240.db2.gz ICGVVBYSTBPIPS-LLVKDONJSA-N -1 0 325.368 3.178 50 30 EGEARM O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000013546229 258056190 /nfs/dbraw/zinc/05/61/90/258056190.db2.gz HSPMPDLWEZPKRX-NTEUORMPSA-N -1 0 341.348 3.192 50 30 EGEARM Cc1cc(O)cc(O)c1C=Nn1c(=S)[n-]nc1-c1ccccc1 ZINC000006556583 452953688 /nfs/dbraw/zinc/95/36/88/452953688.db2.gz QPZNJPSCEOAWLN-RQZCQDPDSA-N -1 0 326.381 3.210 50 30 EGEARM NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000096068499 454278714 /nfs/dbraw/zinc/27/87/14/454278714.db2.gz ZBUILKZAUXTOSA-REZTVBANSA-N -1 0 345.207 3.097 50 30 EGEARM N#Cc1c(SCC(=O)[O-])nc(-c2ccco2)cc1C(F)(F)F ZINC000035655300 202307811 /nfs/dbraw/zinc/30/78/11/202307811.db2.gz DJVOEHAQMVXSGV-UHFFFAOYSA-N -1 0 328.271 3.409 50 30 EGEARM C=CCn1c(=O)c(C(=O)Nc2ccc(F)cc2)c([O-])c2ccccc21 ZINC000100513776 203161705 /nfs/dbraw/zinc/16/17/05/203161705.db2.gz SWQCNTHRKYNEMM-UHFFFAOYSA-N -1 0 338.338 3.285 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)c2ccccc2C1=O ZINC000100193826 276187096 /nfs/dbraw/zinc/18/70/96/276187096.db2.gz VAFQYLOIORCNPM-MRXNPFEDSA-N -1 0 330.343 3.031 50 30 EGEARM O=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000000242293 452545869 /nfs/dbraw/zinc/54/58/69/452545869.db2.gz HWCIZGBBBWYGPR-UHFFFAOYSA-N -1 0 340.198 3.143 50 30 EGEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)c(OC)c1 ZINC000001261073 452650763 /nfs/dbraw/zinc/65/07/63/452650763.db2.gz GBOXTPWQTKEMOL-CXUHLZMHSA-N -1 0 330.369 3.100 50 30 EGEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2)c1 ZINC000001276550 452651799 /nfs/dbraw/zinc/65/17/99/452651799.db2.gz NMDVVMONJYRKPO-LICLKQGHSA-N -1 0 326.381 3.204 50 30 EGEARM COc1ccc(-c2c(C)sc(NC(=O)/C=C/C(=O)[O-])c2C#N)cc1 ZINC000002789094 452724577 /nfs/dbraw/zinc/72/45/77/452724577.db2.gz LPPHALJSNBAFNM-BQYQJAHWSA-N -1 0 342.376 3.183 50 30 EGEARM COc1ccc(NC(C)=O)c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000003136158 452745072 /nfs/dbraw/zinc/74/50/72/452745072.db2.gz UUTVRIPCNUBBIH-RQZCQDPDSA-N -1 0 329.312 3.018 50 30 EGEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(C)cc2)c1=O ZINC000006556780 452954054 /nfs/dbraw/zinc/95/40/54/452954054.db2.gz CAXBYPQUSITVIA-UHFFFAOYSA-N -1 0 334.375 3.454 50 30 EGEARM O=[N+]([O-])c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1 ZINC000013111800 453445157 /nfs/dbraw/zinc/44/51/57/453445157.db2.gz TTZIAKNUUKCNGO-MHWRWJLKSA-N -1 0 325.353 3.398 50 30 EGEARM N#CC(=N[N-]c1ccccc1[N+](=O)[O-])C(=O)c1ccc(Cl)cc1 ZINC000015219709 453562201 /nfs/dbraw/zinc/56/22/01/453562201.db2.gz FQUQHLLOPSTMLR-UYRXBGFRSA-N -1 0 328.715 3.423 50 30 EGEARM CCOc1ccc(CN2c3ccc(C)cc3/C(=N/[O-])C2=O)cc1OC ZINC000039853924 453945350 /nfs/dbraw/zinc/94/53/50/453945350.db2.gz FAGZWTKGEAWFHQ-ZZEZOPTASA-N -1 0 340.379 3.127 50 30 EGEARM CC(=O)[N-]S(=O)(=O)c1cccnc1Nc1ccc(Cl)cc1 ZINC000095545385 454230245 /nfs/dbraw/zinc/23/02/45/454230245.db2.gz ILXQIIKTWWXIPM-UHFFFAOYSA-N -1 0 325.777 3.144 50 30 EGEARM Cc1[nH]c2ccccc2c1C(=O)[N-]S(=O)(=O)Nc1ccc(F)cc1 ZINC000004050835 525431490 /nfs/dbraw/zinc/43/14/90/525431490.db2.gz BYFHMMIOJAZVOT-UHFFFAOYSA-N -1 0 347.371 3.277 50 30 EGEARM COC(=O)C[C@@H](c1ccsc1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000218256202 536313502 /nfs/dbraw/zinc/31/35/02/536313502.db2.gz XJYBJLOAEXJMGM-ZDUSSCGKSA-N -1 0 342.372 3.286 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000004018096 210101066 /nfs/dbraw/zinc/10/10/66/210101066.db2.gz KUXWLNJLTHELNO-WOJGMQOQSA-N -1 0 337.339 3.241 50 30 EGEARM CCCCCCCCNC(=O)Cc1c([O-])c2ccccc2[nH]c1=O ZINC000002285822 258049689 /nfs/dbraw/zinc/04/96/89/258049689.db2.gz MKJWCVDVBAHFTE-UHFFFAOYSA-N -1 0 330.428 3.253 50 30 EGEARM CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)/C=C/C(=O)[O-])sc2C1 ZINC000000367177 278508631 /nfs/dbraw/zinc/50/86/31/278508631.db2.gz RLLYRVLFUBPTNA-VQCYPWCPSA-N -1 0 332.425 3.350 50 30 EGEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(O)c2)c1 ZINC000001279570 452650708 /nfs/dbraw/zinc/65/07/08/452650708.db2.gz YSNNCTVBUVISCY-LICLKQGHSA-N -1 0 326.381 3.204 50 30 EGEARM CCCOC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000031773592 453854149 /nfs/dbraw/zinc/85/41/49/453854149.db2.gz HLKZIHNWEXWLOR-LLVKDONJSA-N -1 0 343.408 3.155 50 30 EGEARM Cc1ccc(-c2cc(-c3[nH]c(C)c(C(=O)[O-])c3C)nc(N)c2C#N)o1 ZINC000071762732 454215707 /nfs/dbraw/zinc/21/57/07/454215707.db2.gz DLTDXOYVPPEQRA-UHFFFAOYSA-N -1 0 336.351 3.414 50 30 EGEARM CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)[C@H](C)CC(=O)[O-] ZINC000390834866 457446134 /nfs/dbraw/zinc/44/61/34/457446134.db2.gz JLKVYKGJSWVYPZ-SFBSIPHCSA-N -1 0 338.320 3.038 50 30 EGEARM C=CCn1c2ccccc2c([O-])c(C(=O)N[C@H](C)c2ccccc2)c1=O ZINC000100505265 219100913 /nfs/dbraw/zinc/10/09/13/219100913.db2.gz VTMGRPSAIFIPRJ-CQSZACIVSA-N -1 0 348.402 3.384 50 30 EGEARM C=CCn1c2ccccc2c([O-])c(C(=O)N[C@@H](C)c2ccccc2)c1=O ZINC000100505263 219101170 /nfs/dbraw/zinc/10/11/70/219101170.db2.gz VTMGRPSAIFIPRJ-AWEZNQCLSA-N -1 0 348.402 3.384 50 30 EGEARM CCCCCCCc1nc2nc(C)c(Br)c(=O)n2[n-]1 ZINC000103707014 219319731 /nfs/dbraw/zinc/31/97/31/219319731.db2.gz ITIVFJIAYUOCOX-UHFFFAOYSA-N -1 0 327.226 3.001 50 30 EGEARM O=C([O-])CNC(=S)N(Cc1ccco1)Cc1ccccc1Cl ZINC000008830014 211009065 /nfs/dbraw/zinc/00/90/65/211009065.db2.gz CASBRYWQTUTDNJ-UHFFFAOYSA-N -1 0 338.816 3.306 50 30 EGEARM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2nccs2)c1 ZINC000005670147 304798613 /nfs/dbraw/zinc/79/86/13/304798613.db2.gz DUJGOJFPMZBDQG-WLRTZDKTSA-N -1 0 328.147 3.270 50 30 EGEARM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3ccc([N+](=O)[O-])o3)sc2C1 ZINC000000572071 452626362 /nfs/dbraw/zinc/62/63/62/452626362.db2.gz HMFHQOHXPARWLI-MRVPVSSYSA-N -1 0 331.353 3.498 50 30 EGEARM CN1C(=O)C[C@H](C(=O)[O-])S/C1=N\c1cc(Cl)cc(Cl)c1 ZINC000017920810 453640197 /nfs/dbraw/zinc/64/01/97/453640197.db2.gz NMSFGLSIKFCNBA-MCQFYPOTSA-N -1 0 333.196 3.029 50 30 EGEARM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1OC ZINC000004899375 210316777 /nfs/dbraw/zinc/31/67/77/210316777.db2.gz WMPHJEZAUTVTHD-LICLKQGHSA-N -1 0 344.396 3.490 50 30 EGEARM CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CCC3)[C@@H](C(=O)[O-])C1 ZINC000000213896 452536349 /nfs/dbraw/zinc/53/63/49/452536349.db2.gz GNXSJHRLGPQJHL-STQMWFEESA-N -1 0 344.436 3.494 50 30 EGEARM COC(=O)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1 ZINC000001240549 452648340 /nfs/dbraw/zinc/64/83/40/452648340.db2.gz XRPNKWQGSGJMPO-WOJGMQOQSA-N -1 0 338.392 3.276 50 30 EGEARM CCCCCCCNC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000001893236 452681654 /nfs/dbraw/zinc/68/16/54/452681654.db2.gz DWGPNTMJUZGRCY-SSZFMOIBSA-N -1 0 343.427 3.022 50 30 EGEARM CC(=NNc1nc2ccccc2c(=O)n1[O-])c1ccc(Cl)cc1 ZINC000005442555 452873926 /nfs/dbraw/zinc/87/39/26/452873926.db2.gz BFAIXSYOPZKHEX-VXLYETTFSA-N -1 0 328.759 3.123 50 30 EGEARM O=[N+]([O-])c1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1 ZINC000016946464 453624422 /nfs/dbraw/zinc/62/44/22/453624422.db2.gz AMMASIAPYUZIAZ-MHWRWJLKSA-N -1 0 325.353 3.398 50 30 EGEARM O=C([O-])Cc1sc(N=NCc2ccccc2)nc1-c1ccccc1 ZINC000031903803 453857463 /nfs/dbraw/zinc/85/74/63/453857463.db2.gz QEUYKMZLRJUCKC-UNOMPAQXSA-N -1 0 337.404 3.305 50 30 EGEARM C/C(=N\[O-])C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 ZINC000100067469 219089813 /nfs/dbraw/zinc/08/98/13/219089813.db2.gz BZYBVEXQKZBCRX-GWEZJUCKSA-N -1 0 336.701 3.161 50 30 EGEARM CCCn1c2ccccc2c([O-])c(C(=O)Nc2ccccc2C#N)c1=O ZINC000100673113 219104006 /nfs/dbraw/zinc/10/40/06/219104006.db2.gz ZWMCZMUXGLHSKJ-UHFFFAOYSA-N -1 0 347.374 3.241 50 30 EGEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2O)cc1 ZINC000001246987 452649220 /nfs/dbraw/zinc/64/92/20/452649220.db2.gz OHWQRVAHTCKZNF-LICLKQGHSA-N -1 0 326.381 3.204 50 30 EGEARM CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000071286910 454204029 /nfs/dbraw/zinc/20/40/29/454204029.db2.gz MBINNKZANNFZCF-STQMWFEESA-N -1 0 332.425 3.184 50 30 EGEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2)cc1 ZINC000004901368 210315830 /nfs/dbraw/zinc/31/58/30/210315830.db2.gz BZNVVDOHNVVNMT-LICLKQGHSA-N -1 0 326.381 3.204 50 30 EGEARM COc1ccc(/C=C2\Oc3cc(O[C@H](C)C(=O)[O-])ccc3C2=O)cc1 ZINC000012879428 258055698 /nfs/dbraw/zinc/05/56/98/258055698.db2.gz YAMNWOFORSYRRO-JWHLFPLYSA-N -1 0 340.331 3.163 50 30 biogenic EGEARM CCc1ccc(O)c(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1 ZINC000003091170 452741536 /nfs/dbraw/zinc/74/15/36/452741536.db2.gz CMZGUSIZJYKVIN-LZYBPNLTSA-N -1 0 331.284 3.227 50 30 EGEARM COC(=O)c1sc2ccc([N+](=O)[O-])cc2c1[N-]N=C(C#N)C#N ZINC000005320265 452858987 /nfs/dbraw/zinc/85/89/87/452858987.db2.gz TZLQIMUAEMNZJS-WUKNDPDISA-N -1 0 329.297 3.096 50 30 EGEARM CN(C)c1ccc(/C=C/C(=O)c2c([O-])c3ccccc3oc2=O)cc1 ZINC000096034870 454264905 /nfs/dbraw/zinc/26/49/05/454264905.db2.gz RGEZPZWWPVZCIT-FMIVXFBMSA-N -1 0 335.359 3.461 50 30 EGEARM CCOc1ccc(C(=O)CC(=Nc2ccc(OC)cc2)C(=O)[O-])cc1 ZINC000083299504 1292682193 /nfs/dbraw/zinc/68/21/93/1292682193.db2.gz KBJBPTAPIHHLLK-SFQUDFHCSA-N -1 0 341.363 3.357 50 30 EGEARM O=C([O-])c1cc(NC2=C(Cl)C(=O)c3ccccc3C2=O)ccc1O ZINC000004049852 210107348 /nfs/dbraw/zinc/10/73/48/210107348.db2.gz YQLZYNDVVJFGBH-UHFFFAOYSA-N -1 0 343.722 3.032 50 30 EGEARM O=C([O-])c1cccc(/N=C2\C(=O)Nc3ccc(Br)cc32)c1 ZINC000006534055 304255591 /nfs/dbraw/zinc/25/55/91/304255591.db2.gz CIJRGLNRMDQOBC-UHFFFAOYSA-N -1 0 345.152 3.220 50 30 EGEARM CN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102926730 258069754 /nfs/dbraw/zinc/06/97/54/258069754.db2.gz DDIUOUKKDHJDBK-IDTYTIONSA-N -1 0 327.767 3.392 50 30 EGEARM C=CCc1cccc2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)c(=O)oc21 ZINC000000296482 452555973 /nfs/dbraw/zinc/55/59/73/452555973.db2.gz HLXWYFISPLDTFI-UHFFFAOYSA-N -1 0 349.342 3.472 50 30 biogenic EGEARM N#Cc1ccccc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000000383841 452575322 /nfs/dbraw/zinc/57/53/22/452575322.db2.gz IIKGPWIQIIRGSK-UHFFFAOYSA-N -1 0 326.299 3.378 50 30 EGEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000000439524 452592821 /nfs/dbraw/zinc/59/28/21/452592821.db2.gz MZUCGUFYHJDMIU-UHFFFAOYSA-N -1 0 349.437 3.161 50 30 EGEARM O=C([O-])c1ccccc1/C=N/n1cnnc1SCc1ccccc1 ZINC000005486735 452878590 /nfs/dbraw/zinc/87/85/90/452878590.db2.gz HAPLPGRRTZPILX-VXLYETTFSA-N -1 0 338.392 3.151 50 30 EGEARM O=[N+]([O-])c1cc(Br)cc(/C=N/c2cncs2)c1[O-] ZINC000005730955 452899582 /nfs/dbraw/zinc/89/95/82/452899582.db2.gz LGGCVJRCNNHLCQ-QLKAYGNNSA-N -1 0 328.147 3.270 50 30 EGEARM CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000071286908 454204116 /nfs/dbraw/zinc/20/41/16/454204116.db2.gz MBINNKZANNFZCF-CHWSQXEVSA-N -1 0 332.425 3.184 50 30 EGEARM CC(C)c1cc(-c2ccc(O[C@@H](C)C(=O)[O-])cc2)c(C#N)c(N)n1 ZINC000071388763 454206796 /nfs/dbraw/zinc/20/67/96/454206796.db2.gz ICGVVBYSTBPIPS-NSHDSACASA-N -1 0 325.368 3.178 50 30 EGEARM Cc1oc(=O)c(C(=O)/C=C/c2ccccc2)c([O-])c1Br ZINC000096319400 454319396 /nfs/dbraw/zinc/31/93/96/454319396.db2.gz ODBKARWWUQAORZ-BQYQJAHWSA-N -1 0 335.153 3.312 50 30 EGEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(C)cc2)c1=O ZINC000100498438 219100217 /nfs/dbraw/zinc/10/02/17/219100217.db2.gz OJHXNUZRYLRMNQ-UHFFFAOYSA-N -1 0 334.375 3.454 50 30 EGEARM CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000071286912 215754606 /nfs/dbraw/zinc/75/46/06/215754606.db2.gz MBINNKZANNFZCF-OLZOCXBDSA-N -1 0 332.425 3.184 50 30 EGEARM Cc1ccc(CN(Cc2ccc(C)cc2)C(=S)NCC(=O)[O-])o1 ZINC000008830015 211009693 /nfs/dbraw/zinc/00/96/93/211009693.db2.gz BXZNRWLIIUTZOZ-UHFFFAOYSA-N -1 0 332.425 3.269 50 30 EGEARM O=C([O-])c1ccc2c(=O)cc(C3C(=O)c4ccccc4C3=O)[nH]c2c1 ZINC000100916627 304253241 /nfs/dbraw/zinc/25/32/41/304253241.db2.gz AMPYOELAGUUGIU-UHFFFAOYSA-N -1 0 333.299 3.043 50 30 EGEARM CN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000102800238 258069523 /nfs/dbraw/zinc/06/95/23/258069523.db2.gz OTGCTXBZFBAIFO-IDTYTIONSA-N -1 0 327.767 3.392 50 30 EGEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1cccc(C)c1 ZINC000004674694 281700918 /nfs/dbraw/zinc/70/09/18/281700918.db2.gz OSJGSSMKRZDKCE-KNTRCKAVSA-N -1 0 337.339 3.094 50 30 EGEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)CCCc2ccc(OC)cc2)C1 ZINC000091474194 519120398 /nfs/dbraw/zinc/12/03/98/519120398.db2.gz ORWCTPSETCLNPK-FQEVSTJZSA-N -1 0 345.439 3.287 50 30 EGEARM O=C([O-])/C=C/c1cccc(/N=C/c2ccc(N3CCOCC3)cc2)c1 ZINC000000058923 527546782 /nfs/dbraw/zinc/54/67/82/527546782.db2.gz KATPUEKMFBKDIU-BUMRDOBSSA-N -1 0 336.391 3.372 50 30 EGEARM C#CCOC(=O)C1[C@@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1 ZINC000005093432 210388431 /nfs/dbraw/zinc/38/84/31/210388431.db2.gz QQMHNDZUFXEMMS-YXWAVELNSA-N -1 0 334.371 3.061 50 30 EGEARM N#Cc1c(N)nc(-c2cc(C(=O)[O-])cs2)cc1-c1ccc(O)cc1 ZINC000071721650 303177175 /nfs/dbraw/zinc/17/71/75/303177175.db2.gz YUQYIYQAYKGOCI-UHFFFAOYSA-N -1 0 337.360 3.335 50 30 EGEARM CC(C)COC(=O)N=c1[n-]nc(COc2ccccc2F)s1 ZINC000001274711 452651569 /nfs/dbraw/zinc/65/15/69/452651569.db2.gz UYYSMASXJWMBTD-UHFFFAOYSA-N -1 0 325.365 3.474 50 30 EGEARM C=CCn1c(=O)c(C(=O)Nc2ccccc2F)c([O-])c2ccccc21 ZINC000006492938 452946453 /nfs/dbraw/zinc/94/64/53/452946453.db2.gz OHHBUFYJSWJWRX-UHFFFAOYSA-N -1 0 338.338 3.285 50 30 EGEARM Cc1c(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cccc1[N+](=O)[O-] ZINC000008427293 453202991 /nfs/dbraw/zinc/20/29/91/453202991.db2.gz ODSIGHLYGOEUIO-VIZOYTHASA-N -1 0 346.255 3.176 50 30 EGEARM CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](C)[C@@H](C)CC(=O)[O-] ZINC000390834865 457446383 /nfs/dbraw/zinc/44/63/83/457446383.db2.gz JLKVYKGJSWVYPZ-RNHPDXJNSA-N -1 0 338.320 3.038 50 30 EGEARM Cc1ccc2nc3[n-]c(NN=Cc4ccc([N+](=O)[O-])cc4)nnc-3c2c1 ZINC000004611304 210232657 /nfs/dbraw/zinc/23/26/57/210232657.db2.gz WGJFLGSMYUAOAZ-GIJQJNRQSA-N -1 0 347.338 3.169 50 30 EGEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1cccc(F)c1 ZINC000101231805 219119927 /nfs/dbraw/zinc/11/99/27/219119927.db2.gz SWFGLWAEXFMDND-GROYHEBESA-N -1 0 337.350 3.433 50 30 EGEARM Cc1sc(NC(=O)[C@H]2CC(Cl)=CC[C@H]2C(=O)[O-])c(C#N)c1C ZINC000000310803 209529321 /nfs/dbraw/zinc/52/93/21/209529321.db2.gz GFZMQNUBHCITLC-MNOVXSKESA-N -1 0 338.816 3.409 50 30 EGEARM COC(=O)C[C@H](c1ccccc1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217607753 241263222 /nfs/dbraw/zinc/26/32/22/241263222.db2.gz JWTFREBEOZEACE-OAHLLOKOSA-N -1 0 336.343 3.225 50 30 biogenic EGEARM O=C([O-])Cc1sc(N=NCc2ccco2)nc1-c1ccccc1 ZINC000004994204 210352838 /nfs/dbraw/zinc/35/28/38/210352838.db2.gz DDKMYJKBCWLTKF-LICLKQGHSA-N -1 0 327.365 3.476 50 30 EGEARM C[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])sc2C1 ZINC000005919980 452909986 /nfs/dbraw/zinc/90/99/86/452909986.db2.gz HPOIRISOGRLPBD-RTXFEEFZSA-N -1 0 344.436 3.350 50 30 EGEARM COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc(C(=O)[O-])c1 ZINC000008682667 453221485 /nfs/dbraw/zinc/22/14/85/453221485.db2.gz LJDKPOKHBKDGAF-UHFFFAOYSA-N -1 0 347.352 3.331 50 30 EGEARM Cc1cc(C)c(C#N)c(N2CCC[C@](Cc3ccccc3)(C(=O)[O-])C2)n1 ZINC000071750778 454213552 /nfs/dbraw/zinc/21/35/52/454213552.db2.gz YBAJXOIAZKHUGJ-OAQYLSRUSA-N -1 0 349.434 3.484 50 30 EGEARM Cc1ccc(S(=O)(=O)N2CCC(C=O)=C([O-])c3ccccc32)cc1 ZINC000039576802 213240692 /nfs/dbraw/zinc/24/06/92/213240692.db2.gz MJUKZBJGABHRKS-OWBHPGMISA-N -1 0 343.404 3.219 50 30 EGEARM C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000036914699 213126278 /nfs/dbraw/zinc/12/62/78/213126278.db2.gz ZXOKSWZUJXKQCQ-OAQYLSRUSA-N -1 0 349.386 3.392 50 30 EGEARM C/C(=N\Nc1nc(=O)c(C(C)(C)C)n[n-]1)c1c(C)cc(C)cc1C ZINC000028114272 212600395 /nfs/dbraw/zinc/60/03/95/212600395.db2.gz IRKAEYOWBYJTEP-DEDYPNTBSA-N -1 0 327.432 3.224 50 30 EGEARM C=CCc1c(C)nc2c(-c3ccc(OC)c(OC)c3)c(C)[n-]n2c1=O ZINC000009575955 211104241 /nfs/dbraw/zinc/10/42/41/211104241.db2.gz XEDHPZAMACIOIO-UHFFFAOYSA-N -1 0 339.395 3.052 50 30 EGEARM C=CCN(c1ccc(C(=O)[O-])cc1)S(=O)(=O)/C=C/c1ccccc1 ZINC000000239406 452543082 /nfs/dbraw/zinc/54/30/82/452543082.db2.gz XPZHIQNUZLJTQG-WYMLVPIESA-N -1 0 343.404 3.378 50 30 EGEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)c(O)c2)c1 ZINC000001283290 452651001 /nfs/dbraw/zinc/65/10/01/452651001.db2.gz QSHQLBBKYXXYIV-RQZCQDPDSA-N -1 0 326.381 3.210 50 30 EGEARM Cc1cc([O-])c(C(=O)/C=C/c2ccccc2Br)c(=O)o1 ZINC000013125098 453447941 /nfs/dbraw/zinc/44/79/41/453447941.db2.gz ZIJPAMQADXGOFI-VOTSOKGWSA-N -1 0 335.153 3.312 50 30 EGEARM C=CCSc1nc2cc(C(=O)[O-])ccc2c(=O)n1-c1ccccc1 ZINC000013234998 453453483 /nfs/dbraw/zinc/45/34/83/453453483.db2.gz BTFXHDQPTBXLHH-UHFFFAOYSA-N -1 0 338.388 3.362 50 30 EGEARM C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(=O)c1cccc(NCC(=O)[O-])c1 ZINC000055109166 214275109 /nfs/dbraw/zinc/27/51/09/214275109.db2.gz QHQNKPGGSKNIKK-QZTJIDSGSA-N -1 0 340.423 3.475 50 30 EGEARM COc1ccc(-c2cc3c(nn2)-c2ccccc2/C3=N/[O-])cc1OC ZINC000012338479 211353292 /nfs/dbraw/zinc/35/32/92/211353292.db2.gz OLKGIAOPSJGRSR-QOCHGBHMSA-N -1 0 333.347 3.368 50 30 EGEARM CCOc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c(O)c1 ZINC000004785775 210279119 /nfs/dbraw/zinc/27/91/19/210279119.db2.gz CNKSPYMQKLODNW-VXLYETTFSA-N -1 0 348.366 3.056 50 30 EGEARM O=C([O-])c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 ZINC000000118919 258047607 /nfs/dbraw/zinc/04/76/07/258047607.db2.gz NSYKJANZYWVKGS-UHFFFAOYSA-N -1 0 327.723 3.326 50 30 EGEARM COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccccc1C#N ZINC000000569261 258048689 /nfs/dbraw/zinc/04/86/89/258048689.db2.gz XQXUPPVPPHMDLJ-UHFFFAOYSA-N -1 0 345.811 3.347 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)c2ccccc2C1=O ZINC000000447696 276187190 /nfs/dbraw/zinc/18/71/90/276187190.db2.gz VAFQYLOIORCNPM-INIZCTEOSA-N -1 0 330.343 3.031 50 30 EGEARM CCCc1cc(SCC(=O)[O-])n2c3ccccc3nc2c1C#N ZINC000001279381 452651067 /nfs/dbraw/zinc/65/10/67/452651067.db2.gz YKEMSRCSPHMHKQ-UHFFFAOYSA-N -1 0 325.393 3.488 50 30 EGEARM Cc1ccc(Sc2nc3ccc(C)cn3c(=O)c2/C=N/[O-])cc1 ZINC000013111251 453445025 /nfs/dbraw/zinc/44/50/25/453445025.db2.gz YCOPFXDJNALDLX-GIJQJNRQSA-N -1 0 325.393 3.271 50 30 EGEARM CCCOC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000031773594 453854018 /nfs/dbraw/zinc/85/40/18/453854018.db2.gz HLKZIHNWEXWLOR-NSHDSACASA-N -1 0 343.408 3.155 50 30 EGEARM O=C([O-])CCCCC(N=Nc1ccccc1[N+](=O)[O-])c1ccccn1 ZINC000005246588 527576317 /nfs/dbraw/zinc/57/63/17/527576317.db2.gz ULGBXRZMAHARRA-RGEXLXHISA-N -1 0 342.355 3.451 50 30 EGEARM CC(=NC(=N)Nc1nc(C)c2ccccc2n1)c1ccccc1C(=O)[O-] ZINC000102796218 219231417 /nfs/dbraw/zinc/23/14/17/219231417.db2.gz JHIINGHRYLKZFT-NHDPSOOVSA-N -1 0 347.378 3.492 50 30 EGEARM N#Cc1ccc(NC(=O)[C@H](SCC(=O)[O-])c2ccccc2)cc1 ZINC000001402925 209741486 /nfs/dbraw/zinc/74/14/86/209741486.db2.gz OPPQMCFNCKIGQX-MRXNPFEDSA-N -1 0 326.377 3.056 50 30 EGEARM COCc1cc(C)nc(SCc2ccc(C(=O)[O-])cc2)c1C#N ZINC000005894094 210554515 /nfs/dbraw/zinc/55/45/15/210554515.db2.gz CTMNOSXVRHYXMV-UHFFFAOYSA-N -1 0 328.393 3.399 50 30 EGEARM Cc1sc(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])c(C#N)c1C ZINC000004845012 210297992 /nfs/dbraw/zinc/29/79/92/210297992.db2.gz GFZMQNUBHCITLC-WDEREUQCSA-N -1 0 338.816 3.409 50 30 EGEARM CC1(C)CC(=O)C(=C2C=C([O-])N(c3ccc(F)c(F)c3)C2O)C(=O)C1 ZINC000013720150 275808069 /nfs/dbraw/zinc/80/80/69/275808069.db2.gz XEYATQLRVGDXES-SNVBAGLBSA-N -1 0 349.333 3.046 50 30 EGEARM COc1cccc(C=Nn2c(-c3ccccc3F)n[n-]c2=S)c1O ZINC000001269218 452650882 /nfs/dbraw/zinc/65/08/82/452650882.db2.gz XQVSIQQXXXGKQW-GIJQJNRQSA-N -1 0 344.371 3.343 50 30 EGEARM N#Cc1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000005631052 452889284 /nfs/dbraw/zinc/88/92/84/452889284.db2.gz FUDLCZYASOUKOC-QWHCGFSZSA-N -1 0 344.436 3.494 50 30 EGEARM FC(F)Oc1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc1 ZINC000006863160 452999740 /nfs/dbraw/zinc/99/97/40/452999740.db2.gz IKGQOSLMPXJBGJ-YAXRCOADSA-N -1 0 338.261 3.069 50 30 EGEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000101231797 454469766 /nfs/dbraw/zinc/46/97/66/454469766.db2.gz UYKVDGJKCUICCP-GHNGSUTGSA-N -1 0 349.386 3.303 50 30 EGEARM Cc1ccc2c(c1)C(=N[O-])C(=O)[N+]2CCOc1ccc(Cl)cc1 ZINC000343516949 456675380 /nfs/dbraw/zinc/67/53/80/456675380.db2.gz NYUXYOSHBQPWKO-UHFFFAOYSA-N -1 0 330.771 3.218 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)ON=C1c1ccccc1 ZINC000004604652 210231072 /nfs/dbraw/zinc/23/10/72/210231072.db2.gz ZDBVNARNGFJHFJ-ATVHPVEESA-N -1 0 345.358 3.231 50 30 EGEARM COc1ccc(/C=C/C(=O)c2cc([N+](=O)[O-])ccc2[O-])cc1OC ZINC000049590022 214020923 /nfs/dbraw/zinc/02/09/23/214020923.db2.gz GMELYVVJGGTRIY-ZZXKWVIFSA-N -1 0 329.308 3.214 50 30 EGEARM Cc1ccc(OCCN2c3ccc(Cl)cc3/C(=N/[O-])C2=O)cc1 ZINC000039854131 213243599 /nfs/dbraw/zinc/24/35/99/213243599.db2.gz FKHMQHTUIBQXNX-MNDPQUGUSA-N -1 0 330.771 3.252 50 30 EGEARM COc1cc(/C=C/C(=O)c2cc(F)ccc2[O-])cc(OC)c1OC ZINC000005023813 210365645 /nfs/dbraw/zinc/36/56/45/210365645.db2.gz CVSVZUJZPUHVQG-GQCTYLIASA-N -1 0 332.327 3.453 50 30 EGEARM CCOC(=O)C1=C([O-])CSC1=Nc1ccc(Cl)cc1Cl ZINC000000350505 452567946 /nfs/dbraw/zinc/56/79/46/452567946.db2.gz OABXCTVIHHNKFA-UHFFFAOYSA-N -1 0 332.208 3.496 50 30 EGEARM Cc1n[n-]c(=S)n(N=Cc2c(Cl)ccc(Cl)c2Cl)c1=O ZINC000004423923 452804784 /nfs/dbraw/zinc/80/47/84/452804784.db2.gz QSRHXUXRZDXWSI-SYZQJQIISA-N -1 0 349.630 3.452 50 30 EGEARM CN1C(=O)C[C@@H](C(=O)[O-])S/C1=N\c1cc(Cl)cc(Cl)c1 ZINC000017948802 453640388 /nfs/dbraw/zinc/64/03/88/453640388.db2.gz NMSFGLSIKFCNBA-YHMWOKNVSA-N -1 0 333.196 3.029 50 30 EGEARM COc1ccc(/C=C/C(=O)c2c([O-])cc(OC)cc2OC)c(OC)c1 ZINC000004252736 523398693 /nfs/dbraw/zinc/39/86/93/523398693.db2.gz IAUDUEQNUVKNBT-SOFGYWHQSA-N -1 0 344.363 3.323 50 30 EGEARM N#Cc1c(N=C(CC(=O)c2ccccc2)C(=O)[O-])sc2c1CCC2 ZINC000003618992 526528175 /nfs/dbraw/zinc/52/81/75/526528175.db2.gz JLRPVPGGZVADJX-ZROIWOOFSA-N -1 0 338.388 3.372 50 30 EGEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)Cc2c(C)[nH]c3ccccc32)C1 ZINC000091563490 218022598 /nfs/dbraw/zinc/02/25/98/218022598.db2.gz QHRYATQARMEZGC-HXUWFJFHSA-N -1 0 340.423 3.288 50 30 EGEARM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3ccc([N+](=O)[O-])o3)sc2C1 ZINC000000572069 452625722 /nfs/dbraw/zinc/62/57/22/452625722.db2.gz HMFHQOHXPARWLI-QMMMGPOBSA-N -1 0 331.353 3.498 50 30 EGEARM C[C@@H](Oc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O)C(=O)[O-] ZINC000005307691 452856287 /nfs/dbraw/zinc/85/62/87/452856287.db2.gz XORSCMFVBIBCMW-NUEDXCKTSA-N -1 0 328.295 3.294 50 30 EGEARM NC(=O)c1c(/N=C/c2ccc([O-])c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000033395066 453914622 /nfs/dbraw/zinc/91/46/22/453914622.db2.gz WVXXQYPQBYUSBN-QGMBQPNBSA-N -1 0 345.380 3.090 50 30 EGEARM Cn1cc(/C=C2\Oc3cc(OCC(=O)[O-])ccc3C2=O)c2ccccc21 ZINC000504390774 458738870 /nfs/dbraw/zinc/73/88/70/458738870.db2.gz ARZGZXFGEJGXLD-LSCVHKIXSA-N -1 0 349.342 3.258 50 30 EGEARM COC(=O)C[C@@H](c1ccccc1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217607855 536313585 /nfs/dbraw/zinc/31/35/85/536313585.db2.gz JWTFREBEOZEACE-HNNXBMFYSA-N -1 0 336.343 3.225 50 30 biogenic EGEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000101231787 219120162 /nfs/dbraw/zinc/12/01/62/219120162.db2.gz IXZDOUVKWZTKBL-HVESIFNPSA-N -1 0 337.350 3.433 50 30 EGEARM CCOc1ccccc1C=NNc1nnc(-c2ccccc2)c(=O)[n-]1 ZINC000003945116 210094679 /nfs/dbraw/zinc/09/46/79/210094679.db2.gz FJBNIDSLGNQMBE-XDHOZWIPSA-N -1 0 335.367 3.089 50 30 EGEARM COC(=O)C[C@H](c1ccsc1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000218256154 241309056 /nfs/dbraw/zinc/30/90/56/241309056.db2.gz XJYBJLOAEXJMGM-CYBMUJFWSA-N -1 0 342.372 3.286 50 30 EGEARM Cc1n[nH]c(C)c1CN(C)[C@@H](C(=O)[O-])c1ccc(C(C)(C)C#N)cc1 ZINC000095368338 218301316 /nfs/dbraw/zinc/30/13/16/218301316.db2.gz LIVLRVJLJHVEGT-QGZVFWFLSA-N -1 0 340.427 3.085 50 30 EGEARM Cc1n[nH]c(C)c1CN(C)[C@H](C(=O)[O-])c1ccc(C(C)(C)C#N)cc1 ZINC000095368337 218301483 /nfs/dbraw/zinc/30/14/83/218301483.db2.gz LIVLRVJLJHVEGT-KRWDZBQOSA-N -1 0 340.427 3.085 50 30 EGEARM CCc1cc(-c2cc(-c3ccc(C(=O)[O-])cc3)nc(N)c2C#N)on1 ZINC000071762230 454215881 /nfs/dbraw/zinc/21/58/81/454215881.db2.gz PRJMATIGLZXRPX-UHFFFAOYSA-N -1 0 334.335 3.118 50 30 EGEARM O=C([N-]S(=O)(=O)c1ccccc1)c1cccc(Br)c1 ZINC000002842292 452729616 /nfs/dbraw/zinc/72/96/16/452729616.db2.gz QRVPWJQDZKZRHR-UHFFFAOYSA-N -1 0 340.198 3.143 50 30 EGEARM C=CCNc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccccc1 ZINC000003259813 452754064 /nfs/dbraw/zinc/75/40/64/452754064.db2.gz SNXOUVHWUQCUBH-UHFFFAOYSA-N -1 0 340.408 3.029 50 30 EGEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)c(O)c2)cc1 ZINC000006556820 452955145 /nfs/dbraw/zinc/95/51/45/452955145.db2.gz NQUFBRIRAYWMLK-RQZCQDPDSA-N -1 0 326.381 3.210 50 30 EGEARM O=C1Nc2ccccc2[C@@H]1N/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000096429975 1292949951 /nfs/dbraw/zinc/94/99/51/1292949951.db2.gz UBXRDFCZBUFPDB-VXSOZLBZSA-N -1 0 336.178 3.316 50 30 EGEARM O=C([O-])CCC(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 ZINC000013575055 211583329 /nfs/dbraw/zinc/58/33/29/211583329.db2.gz YNCOXAOOSHQACW-BQYQJAHWSA-N -1 0 329.377 3.448 50 30 EGEARM C=CCN(c1ccccc1C(=O)[O-])S(=O)(=O)/C=C/c1ccccc1 ZINC000005030747 210368059 /nfs/dbraw/zinc/36/80/59/210368059.db2.gz FVHRHJBBJASQDU-WYMLVPIESA-N -1 0 343.404 3.378 50 30 EGEARM COc1ccc(C(=O)C=CNc2ccc(C(=O)[O-])cc2)cc1OC ZINC000000318124 452565100 /nfs/dbraw/zinc/56/51/00/452565100.db2.gz LXTJSNKVQPOOKE-MDZDMXLPSA-N -1 0 327.336 3.211 50 30 EGEARM Cc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c(C)o1 ZINC000082138166 453926465 /nfs/dbraw/zinc/92/64/65/453926465.db2.gz HPDUKLAIVGLGIH-INIZCTEOSA-N -1 0 326.352 3.378 50 30 biogenic EGEARM C=CCN(Cc1cccnc1)[C@H](C(=O)[O-])c1cc(C)ccc1OC ZINC000055071619 453960053 /nfs/dbraw/zinc/96/00/53/453960053.db2.gz TZWHEQCTWRMTIA-SFHVURJKSA-N -1 0 326.396 3.213 50 30 EGEARM CCOc1cc(Br)c(Br)c(/C=N/[O-])c1O ZINC000020154466 212107373 /nfs/dbraw/zinc/10/73/73/212107373.db2.gz GZPPIISDFUFKGZ-UUILKARUSA-N -1 0 338.983 3.124 50 30 EGEARM Cc1cc([O-])c(C=NNc2ncc(C(F)(F)F)cc2Cl)c(=O)o1 ZINC000004091483 258050813 /nfs/dbraw/zinc/05/08/13/258050813.db2.gz RAQMTZYPCANKPN-PTXOJBNSSA-N -1 0 347.680 3.167 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000000233296 452543888 /nfs/dbraw/zinc/54/38/88/452543888.db2.gz IBBUNMDCCDIBFL-MOPGFXCFSA-N -1 0 328.375 3.472 50 30 EGEARM Cc1cc(N(C)/N=C/c2ccc(O)cc2)nc(-c2ccccc2[O-])n1 ZINC000004697419 525013464 /nfs/dbraw/zinc/01/34/64/525013464.db2.gz JHIPFGLHTBMAET-UDWIEESQSA-N -1 0 334.379 3.334 50 30 EGEARM COc1cc([O-])c(C(=O)/C=C/c2ccc(N(C)C)cc2)c(OC)c1 ZINC000004245985 210151181 /nfs/dbraw/zinc/15/11/81/210151181.db2.gz AJBXYCXQFLOEKN-JXMROGBWSA-N -1 0 327.380 3.372 50 30 EGEARM O=[N+]([O-])c1ccc([O-])c(C=NNc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000036028928 213055911 /nfs/dbraw/zinc/05/59/11/213055911.db2.gz XRJAYLPCEVJENL-VIZOYTHASA-N -1 0 336.691 3.308 50 30 EGEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)Cc2c(C)[nH]c3ccccc32)C1 ZINC000091563491 218022149 /nfs/dbraw/zinc/02/21/49/218022149.db2.gz QHRYATQARMEZGC-FQEVSTJZSA-N -1 0 340.423 3.288 50 30 EGEARM CCOC(=O)c1c2ccc(/C=N/[O-])c(Cl)c2sc1NC(C)=O ZINC000000053354 276296892 /nfs/dbraw/zinc/29/68/92/276296892.db2.gz XGIACSOYPQZQSD-OMCISZLKSA-N -1 0 340.788 3.498 50 30 EGEARM Cc1cc(C)n(/N=C/c2cc(Cl)cc(Cl)c2[O-])c(=O)c1C#N ZINC000000054644 301235560 /nfs/dbraw/zinc/23/55/60/301235560.db2.gz BOQDSEPJFAGBCA-FBCYGCLPSA-N -1 0 336.178 3.231 50 30 EGEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C ZINC000018143248 453645351 /nfs/dbraw/zinc/64/53/51/453645351.db2.gz LAXHHVNLBQUZCR-KNTRCKAVSA-N -1 0 337.339 3.094 50 30 EGEARM O=C([O-])C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000100089888 304080832 /nfs/dbraw/zinc/08/08/32/304080832.db2.gz YHPXYKMSQIMFLO-DNZUHHBVSA-N -1 0 326.377 3.297 50 30 EGEARM C[C@H](Oc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O)C(=O)[O-] ZINC000005307688 210436962 /nfs/dbraw/zinc/43/69/62/210436962.db2.gz XORSCMFVBIBCMW-SYEOYNTFSA-N -1 0 328.295 3.294 50 30 EGEARM CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CCC3)[C@H](C(=O)[O-])C1 ZINC000000213890 452537415 /nfs/dbraw/zinc/53/74/15/452537415.db2.gz GNXSJHRLGPQJHL-QWHCGFSZSA-N -1 0 344.436 3.494 50 30 EGEARM CCCCCCCc1nn2c([n-]1)nc(C)c(Br)c2=O ZINC000002345331 452694847 /nfs/dbraw/zinc/69/48/47/452694847.db2.gz PRUKBSHAOKNJRU-UHFFFAOYSA-N -1 0 327.226 3.414 50 30 EGEARM Cc1cc(=O)[n-]c(SCC(=O)C23CC4CC(CC(C4)C2)C3)c1C#N ZINC000008619748 453219096 /nfs/dbraw/zinc/21/90/96/453219096.db2.gz LVAKNKPEHFLBQK-UHFFFAOYSA-N -1 0 342.464 3.433 50 30 EGEARM O=C([O-])COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000004739397 210266040 /nfs/dbraw/zinc/26/60/40/210266040.db2.gz QGWSGEGZYQQWTN-CAOOACKPSA-N -1 0 349.730 3.158 50 30 EGEARM C#CC[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002385799 209845640 /nfs/dbraw/zinc/84/56/40/209845640.db2.gz ALHPEVGGGAQSCG-CQSZACIVSA-N -1 0 349.386 3.392 50 30 EGEARM Cc1cc([O-])c(C(=O)/C=C/C=C/c2ccc(N(C)C)cc2)c(=O)o1 ZINC000008843426 211009376 /nfs/dbraw/zinc/00/93/76/211009376.db2.gz IFQHGOSWCOKDPQ-YDFGWWAZSA-N -1 0 325.364 3.172 50 30 EGEARM O=C([O-])COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Cl ZINC000000119300 452513013 /nfs/dbraw/zinc/51/30/13/452513013.db2.gz OFYSZHOWCKXAQJ-UHFFFAOYSA-N -1 0 342.734 3.266 50 30 EGEARM COc1cc(/C=N/[O-])ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002837513 452727638 /nfs/dbraw/zinc/72/76/38/452727638.db2.gz UHJKIECXLPKLFS-OVCLIPMQSA-N -1 0 333.256 3.112 50 30 EGEARM CN1C(=O)C[C@H](C(=O)[O-])S/C1=N/c1cc(Cl)cc(Cl)c1 ZINC000100083264 454463462 /nfs/dbraw/zinc/46/34/62/454463462.db2.gz NMSFGLSIKFCNBA-JWXOYPTNSA-N -1 0 333.196 3.029 50 30 EGEARM O=C1Nc2ccccc2/C1=N/N=Cc1cc(Cl)cc(Cl)c1[O-] ZINC000254485529 547319609 /nfs/dbraw/zinc/31/96/09/547319609.db2.gz COMKYRMEPIKBDA-UHFFFAOYSA-N -1 0 334.162 3.474 50 30 EGEARM COc1cc(/N=C/c2cccc([N+](=O)[O-])c2[O-])cc(OC)c1OC ZINC000004699156 210251497 /nfs/dbraw/zinc/25/14/97/210251497.db2.gz ZSPLHZQXYASRIZ-RQZCQDPDSA-N -1 0 332.312 3.077 50 30 EGEARM O/N=C(/NCc1cccnc1)c1ncc(C(F)(F)F)cc1Cl ZINC000004050556 210107540 /nfs/dbraw/zinc/10/75/40/210107540.db2.gz VBHOXBAPRJDEBS-UHFFFAOYSA-N -1 0 330.697 3.074 50 30 EGEARM CCCN1C(C(=O)c2ccccc2)=C([O-])c2ccccc2S1(=O)=O ZINC000020591602 212149536 /nfs/dbraw/zinc/14/95/36/212149536.db2.gz PCJGZIVZAKBOLX-UHFFFAOYSA-N -1 0 343.404 3.210 50 30 EGEARM COc1ccccc1/C=C1\Oc2cc(O[C@H](C)C(=O)[O-])ccc2C1=O ZINC000011866286 211260401 /nfs/dbraw/zinc/26/04/01/211260401.db2.gz KNLZUVBTFYOPLK-JWHLFPLYSA-N -1 0 340.331 3.163 50 30 biogenic EGEARM COc1ccc(/C=C2\Oc3cc(O[C@@H](C)C(=O)[O-])ccc3C2=O)cc1 ZINC000012879423 258055477 /nfs/dbraw/zinc/05/54/77/258055477.db2.gz YAMNWOFORSYRRO-PKSBALPTSA-N -1 0 340.331 3.163 50 30 biogenic EGEARM CC(C)(O)C#Cc1ccc(-c2nc3cc(C(=O)[O-])ccc3[nH]2)s1 ZINC000055226561 277310390 /nfs/dbraw/zinc/31/03/90/277310390.db2.gz CMZSBBNQHPLZLL-UHFFFAOYSA-N -1 0 326.377 3.112 50 30 EGEARM CC(=O)[N-]S(=O)(=O)c1cccnc1Nc1cccc(Cl)c1 ZINC000000480481 452605663 /nfs/dbraw/zinc/60/56/63/452605663.db2.gz XLMPEARVHNAVTG-UHFFFAOYSA-N -1 0 325.777 3.144 50 30 EGEARM C#CC[C@@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002385931 452694701 /nfs/dbraw/zinc/69/47/01/452694701.db2.gz ALHPEVGGGAQSCG-AWEZNQCLSA-N -1 0 349.386 3.392 50 30 EGEARM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1 ZINC000006910465 453006134 /nfs/dbraw/zinc/00/61/34/453006134.db2.gz DLFDDFLNKXDUJX-RQZCQDPDSA-N -1 0 325.388 3.233 50 30 EGEARM Cc1ccc(S(=O)(=O)[N-]c2nc(C)c(Cl)c(N=[N+]=[N-])n2)cc1 ZINC000013635181 453476393 /nfs/dbraw/zinc/47/63/93/453476393.db2.gz NAGYPUCLEQUSIA-UHFFFAOYSA-N -1 0 338.780 3.489 50 30 EGEARM Cc1ccc(S(=O)([O-])=NC(=O)NC(C)(C)Cc2ccccc2)cc1 ZINC000036126615 453927072 /nfs/dbraw/zinc/92/70/72/453927072.db2.gz PCRHYLURIWMQSA-UHFFFAOYSA-N -1 0 346.452 3.209 50 30 EGEARM Cc1cc(N(C)/N=C/c2ccccc2O)nc(-c2ccccc2[O-])n1 ZINC000004697416 525012596 /nfs/dbraw/zinc/01/25/96/525012596.db2.gz MGZJSZRKDXNQNZ-UDWIEESQSA-N -1 0 334.379 3.334 50 30 EGEARM C=CCC(CC=C)(CNC(=O)CCC(=O)[O-])c1ccc(OC)cc1 ZINC000004689896 210249657 /nfs/dbraw/zinc/24/96/57/210249657.db2.gz DLHRGLCAMIVMNI-UHFFFAOYSA-N -1 0 331.412 3.066 50 30 EGEARM N#Cc1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CCCC2 ZINC000002707845 303177609 /nfs/dbraw/zinc/17/76/09/303177609.db2.gz YIGOKRMCEPRFIQ-NEPJUHHUSA-N -1 0 332.425 3.328 50 30 EGEARM CCc1ccc2nc3[n-]c(NN=Cc4ccccc4O)nnc-3c2c1 ZINC000005471605 452876236 /nfs/dbraw/zinc/87/62/36/452876236.db2.gz KCMNBNIWLPKADN-VXLYETTFSA-N -1 0 332.367 3.220 50 30 EGEARM COc1ccc(-c2c(C)sc(NC(=O)CCC(=O)[O-])c2C#N)cc1 ZINC000005677801 452894326 /nfs/dbraw/zinc/89/43/26/452894326.db2.gz BAVSOPFBLCRPJF-UHFFFAOYSA-N -1 0 344.392 3.407 50 30 EGEARM O=C([N-]S(=O)(=O)Nc1ccc(Cl)cc1)c1c[nH]c2ccccc12 ZINC000006662697 452964804 /nfs/dbraw/zinc/96/48/04/452964804.db2.gz NFTUAFRTGSBRBV-UHFFFAOYSA-N -1 0 349.799 3.483 50 30 EGEARM O=[N+]([O-])c1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1 ZINC000013111802 453444850 /nfs/dbraw/zinc/44/48/50/453444850.db2.gz RUSPVQCGHLYGOS-MHWRWJLKSA-N -1 0 325.353 3.398 50 30 EGEARM O=C([O-])C[C@H]1S/C(=N\N=C2CCCCC2)N(c2ccccc2)C1=O ZINC000013139864 453449689 /nfs/dbraw/zinc/44/96/89/453449689.db2.gz YGVUHDPOGGNSET-RMYFCYLKSA-N -1 0 345.424 3.286 50 30 EGEARM COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)c([O-])c1 ZINC000029054433 523539676 /nfs/dbraw/zinc/53/96/76/523539676.db2.gz AXUGKAPKSQUOCO-VMPITWQZSA-N -1 0 344.363 3.323 50 30 EGEARM COc1cc(/C=N/[O-])ccc1Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000004743361 210267715 /nfs/dbraw/zinc/26/77/15/210267715.db2.gz PQQCMLIESZHHJB-OVCLIPMQSA-N -1 0 333.256 3.112 50 30 EGEARM C(=NNc1nnc2c3ccccc3nc-2[n-]1)c1c[nH]c2ccccc12 ZINC000004301963 210163952 /nfs/dbraw/zinc/16/39/52/210163952.db2.gz LEUUBGIPOWMTLJ-KEBDBYFISA-N -1 0 327.351 3.433 50 30 EGEARM CCOc1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)ccc1O ZINC000018284378 211993797 /nfs/dbraw/zinc/99/37/97/211993797.db2.gz BUMRRMVJWJKDCA-VXLYETTFSA-N -1 0 348.366 3.056 50 30 EGEARM CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1C(=O)[O-] ZINC000012350393 211353820 /nfs/dbraw/zinc/35/38/20/211353820.db2.gz LJCWUQULJLHRBQ-CXUHLZMHSA-N -1 0 344.283 3.037 50 30 EGEARM Cc1cccc(C)c1-n1nnnc1C(C)(C)/N=C/c1ccccc1O ZINC000009434537 211082461 /nfs/dbraw/zinc/08/24/61/211082461.db2.gz IJBYBGXTPBXYAI-UDWIEESQSA-N -1 0 335.411 3.339 50 30 EGEARM Cc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2N2CCOCC2)c1[O-] ZINC000035877080 132390706 /nfs/dbraw/zinc/39/07/06/132390706.db2.gz CEZABJFQQGTOOF-XDHOZWIPSA-N -1 0 341.367 3.196 50 30 EGEARM Cc1sc(NC(=O)[C@@H]2CC(Cl)=CC[C@H]2C(=O)[O-])c(C#N)c1C ZINC000004845014 302880592 /nfs/dbraw/zinc/88/05/92/302880592.db2.gz GFZMQNUBHCITLC-GHMZBOCLSA-N -1 0 338.816 3.409 50 30 EGEARM N#C[C@]12C(=O)[N-]C(=O)[C@]1(C#N)[C@@H](c1ccccc1)OC1=C2CCCC1 ZINC000096336776 303173749 /nfs/dbraw/zinc/17/37/49/303173749.db2.gz IYSNUIRHZVZNJJ-MNEFBYGVSA-N -1 0 333.347 3.103 50 30 EGEARM CCOc1ccc(NC(=O)N=S(=O)([O-])c2ccc(C)cc2)cc1 ZINC000000213786 452536845 /nfs/dbraw/zinc/53/68/45/452536845.db2.gz SJUUIIOLCKBGFU-UHFFFAOYSA-N -1 0 334.397 3.109 50 30 EGEARM Oc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)cc1O ZINC000001269848 452651583 /nfs/dbraw/zinc/65/15/83/452651583.db2.gz FPRQPEHOSIOUMF-CAOOACKPSA-N -1 0 330.344 3.040 50 30 EGEARM C=CCn1c2nc(-c3ccccc3)cc(C(=O)[O-])c2c(=O)[nH]c1=S ZINC000036617252 453928209 /nfs/dbraw/zinc/92/82/09/453928209.db2.gz CHZIEBKBXZJRLM-UHFFFAOYSA-N -1 0 339.376 3.005 50 30 EGEARM N#Cc1c(=O)[n-]c(Nc2ccc(Cl)cc2)nc1-c1ccc(N)cc1 ZINC000096179321 454297321 /nfs/dbraw/zinc/29/73/21/454297321.db2.gz IBLRHBNNKPAFJB-UHFFFAOYSA-N -1 0 337.770 3.288 50 30 EGEARM C[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])sc2C1 ZINC000239309433 296761092 /nfs/dbraw/zinc/76/10/92/296761092.db2.gz HPOIRISOGRLPBD-KGYLQXTDSA-N -1 0 344.436 3.350 50 30 EGEARM C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002243708 452689939 /nfs/dbraw/zinc/68/99/39/452689939.db2.gz DJGMNCKHNMRKFM-GOSISDBHSA-N -1 0 335.359 3.002 50 30 EGEARM CCc1ccc2nc3[n-]c(NN=Cc4cccc(O)c4)nnc-3c2c1 ZINC000005030045 452832079 /nfs/dbraw/zinc/83/20/79/452832079.db2.gz APDFKEMXGUJOMX-VXLYETTFSA-N -1 0 332.367 3.220 50 30 EGEARM O=C1Nc2ccccc2C1=N[N-]c1ncnc2c3ccccc3oc21 ZINC000100707439 454467310 /nfs/dbraw/zinc/46/73/10/454467310.db2.gz WZHRWDGZEVDWLS-UHFFFAOYSA-N -1 0 329.319 3.144 50 30 EGEARM O=C(CS(=O)(=O)c1ccccc1)c1sc2ccccc2c1[O-] ZINC000334158924 456306168 /nfs/dbraw/zinc/30/61/68/456306168.db2.gz BIMOEYKMJUKXSQ-SSZFMOIBSA-N -1 0 332.402 3.219 50 30 EGEARM O=C([O-])c1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1 ZINC000005714561 304231831 /nfs/dbraw/zinc/23/18/31/304231831.db2.gz VYJSAYJWGKRSIG-NTEUORMPSA-N -1 0 342.351 3.416 50 30 EGEARM O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000005015280 304655216 /nfs/dbraw/zinc/65/52/16/304655216.db2.gz XGGWRKHENGOXKF-NTEUORMPSA-N -1 0 341.348 3.192 50 30 EGEARM COc1ccc2c(c1)/C(=N/[O-])C[C@@H](c1ccc3c(c1)OCCO3)O2 ZINC000000138859 452517312 /nfs/dbraw/zinc/51/73/12/452517312.db2.gz JMXDIOXXKGVCPY-WFVLPUPGSA-N -1 0 327.336 3.169 50 30 EGEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccccc1O ZINC000001270404 452650657 /nfs/dbraw/zinc/65/06/57/452650657.db2.gz MZTUZSFCOSNARK-LICLKQGHSA-N -1 0 326.381 3.204 50 30 EGEARM COc1cc([O-])c(C(=O)/C=C/c2ccc(O)c(OC)c2)c(OC)c1 ZINC000004252579 452797452 /nfs/dbraw/zinc/79/74/52/452797452.db2.gz BXXKRESPUSMTEI-FNORWQNLSA-N -1 0 330.336 3.020 50 30 in-vitro EGEARM N#Cc1c(=O)[n-]c(SCC(=O)c2ccccc2)nc1-c1ccccc1 ZINC000005491471 452878638 /nfs/dbraw/zinc/87/86/38/452878638.db2.gz VAAUQOIAHGQVPH-UHFFFAOYSA-N -1 0 347.399 3.284 50 30 EGEARM CN1C(=O)/C(=C\c2cccnc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000013207308 453452288 /nfs/dbraw/zinc/45/22/88/453452288.db2.gz LUYRKZQQVYTULD-OBHXIIETSA-N -1 0 339.376 3.014 50 30 EGEARM COc1cc(OC)c(OC)cc1/C=C/C(=O)c1c([O-])cccc1OC ZINC000048057072 522818412 /nfs/dbraw/zinc/81/84/12/522818412.db2.gz CPMSKLLYXILFHA-CMDGGOBGSA-N -1 0 344.363 3.323 50 30 EGEARM CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])c1[O-] ZINC000036207464 202318818 /nfs/dbraw/zinc/31/88/18/202318818.db2.gz CTWHMTOIXXWCIR-CXUHLZMHSA-N -1 0 346.299 3.053 50 30 EGEARM O=C([O-])COc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O ZINC000005303267 201362176 /nfs/dbraw/zinc/36/21/76/201362176.db2.gz OYDZKTMZWUZJMO-CHHVJCJISA-N -1 0 330.723 3.420 50 30 EGEARM CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C#N)CCC3)[C@H](C(=O)[O-])C1 ZINC000000213893 281662831 /nfs/dbraw/zinc/66/28/31/281662831.db2.gz GNXSJHRLGPQJHL-CHWSQXEVSA-N -1 0 344.436 3.494 50 30 EGEARM Cc1cc(C)c(C#N)c(N2CCC[C@@](Cc3ccccc3)(C(=O)[O-])C2)n1 ZINC000071750777 301162008 /nfs/dbraw/zinc/16/20/08/301162008.db2.gz YBAJXOIAZKHUGJ-NRFANRHFSA-N -1 0 349.434 3.484 50 30 EGEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)Nc2ccc(C(C)C)cc2)C1=O ZINC000005625217 452890313 /nfs/dbraw/zinc/89/03/13/452890313.db2.gz KJMHDHZCIBZWCV-FOCLMDBBSA-N -1 0 341.411 3.150 50 30 EGEARM CC(O)=C1C(=O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccccc1F ZINC000102623791 454511751 /nfs/dbraw/zinc/51/17/51/454511751.db2.gz PYHMPACXQITRJK-KMPOOHAWSA-N -1 0 329.302 3.454 50 30 EGEARM C=CCc1cc(C(=O)N2CCCC[C@H]2CCC(=O)[O-])ccc1OC ZINC000426589070 457858945 /nfs/dbraw/zinc/85/89/45/457858945.db2.gz QKFNGRGHAKIZLH-INIZCTEOSA-N -1 0 331.412 3.283 50 30 EGEARM COc1ccc(C(=O)/C=C/c2cc3c(c(OC)c2)OCO3)c([O-])c1 ZINC000035324267 202297578 /nfs/dbraw/zinc/29/75/78/202297578.db2.gz FTCRQVKGKOGNBQ-ZZXKWVIFSA-N -1 0 328.320 3.034 50 30 EGEARM O=[N+]([O-])c1cc(CN=Nc2c(F)c(F)c(F)c(F)c2F)ccc1[O-] ZINC000035974015 202312000 /nfs/dbraw/zinc/31/20/00/202312000.db2.gz WOCCRRIXTBLOTJ-RMOCHZDMSA-N -1 0 347.199 3.442 50 30 EGEARM Cc1cc([O-])c(C(=O)/C=C/c2c(F)c(F)c(F)c(F)c2F)c(=O)o1 ZINC000006418420 201681406 /nfs/dbraw/zinc/68/14/06/201681406.db2.gz CRBBJWGAICUESA-NSCUHMNNSA-N -1 0 346.207 3.245 50 30 EGEARM Cc1sc(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])c(C#N)c1C ZINC000004845013 302880595 /nfs/dbraw/zinc/88/05/95/302880595.db2.gz GFZMQNUBHCITLC-QWRGUYRKSA-N -1 0 338.816 3.409 50 30 EGEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(C)=O)cc2)c1[O-] ZINC000000359368 452569881 /nfs/dbraw/zinc/56/98/81/452569881.db2.gz YZMMHYVSEJCGCJ-VCHYOVAHSA-N -1 0 343.339 3.408 50 30 EGEARM CCOc1cccc(C=Nn2c(=S)[n-]nc2-c2ccco2)c1O ZINC000001254242 452648205 /nfs/dbraw/zinc/64/82/05/452648205.db2.gz JNMAAZIJYYEKIG-CXUHLZMHSA-N -1 0 330.369 3.187 50 30 EGEARM O=S(=O)([N-]c1ccccn1)c1ccc(/N=C/c2ccco2)cc1 ZINC000003668398 452786331 /nfs/dbraw/zinc/78/63/31/452786331.db2.gz WVFRTBXRRQMFRY-LDADJPATSA-N -1 0 327.365 3.226 50 30 EGEARM COc1ccc(Nc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000009704089 453258520 /nfs/dbraw/zinc/25/85/20/453258520.db2.gz LSSZFIOCADGXCN-UHFFFAOYSA-N -1 0 348.362 3.482 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000100005573 454463332 /nfs/dbraw/zinc/46/33/32/454463332.db2.gz NQNLWXXWZCKDIW-KNTRCKAVSA-N -1 0 337.339 3.094 50 30 EGEARM O=C1c2ccccc2C(=O)N1N=Cc1cc(Cl)cc(Cl)c1[O-] ZINC000254402953 455855895 /nfs/dbraw/zinc/85/58/95/455855895.db2.gz OXEQBGOMYAVJJM-UHFFFAOYSA-N -1 0 335.146 3.329 50 30 EGEARM O=C([O-])c1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1 ZINC000000110789 452510199 /nfs/dbraw/zinc/51/01/99/452510199.db2.gz TYLPTGMQARBNQU-UHFFFAOYSA-N -1 0 327.723 3.326 50 30 EGEARM C=CCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(C)cc1 ZINC000000265304 452549717 /nfs/dbraw/zinc/54/97/17/452549717.db2.gz ZIULRGTVJLLHDC-UHFFFAOYSA-N -1 0 331.393 3.075 50 30 EGEARM CN(C)c1ccc(C=[NH+][N-]c2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000004119104 452793077 /nfs/dbraw/zinc/79/30/77/452793077.db2.gz OSVNJTXUCUYUHQ-YBFXNURJSA-N -1 0 331.383 3.018 50 30 EGEARM C[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])sc2C1 ZINC000005919983 452909779 /nfs/dbraw/zinc/90/97/79/452909779.db2.gz HPOIRISOGRLPBD-WXHSDQCUSA-N -1 0 344.436 3.350 50 30 EGEARM COc1ccc(-c2[n-]oc(=O)c2N=Nc2ccc(Cl)cc2)cc1 ZINC000016310303 453599997 /nfs/dbraw/zinc/59/99/97/453599997.db2.gz FQXJWBITHQYAGI-CYVLTUHYSA-N -1 0 329.743 3.078 50 30 EGEARM O=c1[n-]c(N=NC=CCc2ccccc2)nnc1Cc1ccccc1 ZINC000013773527 258056388 /nfs/dbraw/zinc/05/63/88/258056388.db2.gz UIPWFQJPDWQLIA-BDPZUMOYSA-N -1 0 331.379 3.279 50 30 EGEARM COC(=O)c1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000003084546 292006479 /nfs/dbraw/zinc/00/64/79/292006479.db2.gz UIBUGZKLBZLRMT-CAOOACKPSA-N -1 0 334.715 3.491 50 30 EGEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1O ZINC000001299440 452652974 /nfs/dbraw/zinc/65/29/74/452652974.db2.gz JPPLAWRMOSLQFA-LICLKQGHSA-N -1 0 326.381 3.204 50 30 EGEARM O=C([O-])C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000013116576 453447010 /nfs/dbraw/zinc/44/70/10/453447010.db2.gz YHPXYKMSQIMFLO-MGPWXQLLSA-N -1 0 326.377 3.297 50 30 EGEARM Cc1cccnc1CN(C)[C@H](C(=O)[O-])c1ccc(C(C)(C)C#N)cc1 ZINC000095382114 454200127 /nfs/dbraw/zinc/20/01/27/454200127.db2.gz KCOQJJDUYTYFGM-SFHVURJKSA-N -1 0 337.423 3.449 50 30 EGEARM O=C(/C=C/c1ccc2c(c1)OCCCO2)c1cc([N+](=O)[O-])ccc1[O-] ZINC000049574141 454552145 /nfs/dbraw/zinc/55/21/45/454552145.db2.gz SOHOUCQTTMZWJA-GORDUTHDSA-N -1 0 341.319 3.358 50 30 EGEARM C[C@H](Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)C(=O)[O-] ZINC000005241998 201362304 /nfs/dbraw/zinc/36/23/04/201362304.db2.gz NKMIJGBEYOBAOT-SYEOYNTFSA-N -1 0 328.295 3.294 50 30 EGEARM N#CC(=NNc1ccccc1C(=O)[O-])C(=O)c1ccc(Cl)cc1 ZINC000000353303 452568784 /nfs/dbraw/zinc/56/87/84/452568784.db2.gz KZDCYXBVASTXDA-ZHZULCJRSA-N -1 0 327.727 3.213 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000005730619 452900124 /nfs/dbraw/zinc/90/01/24/452900124.db2.gz NQNLWXXWZCKDIW-MNDPQUGUSA-N -1 0 337.339 3.094 50 30 EGEARM Cc1ccc2c(c1)/C(=N/[O-])C(=O)N2CCOc1ccc(Cl)cc1 ZINC000039853936 453945476 /nfs/dbraw/zinc/94/54/76/453945476.db2.gz QIMLDTUJABBECA-MNDPQUGUSA-N -1 0 330.771 3.252 50 30 EGEARM Cc1cccn2c(=O)c(/C=N/[O-])c(Nc3ccc(Cl)cc3)nc12 ZINC000102817452 454521486 /nfs/dbraw/zinc/52/14/86/454521486.db2.gz PQMPKGYXPWAJKZ-GIJQJNRQSA-N -1 0 328.759 3.208 50 30 EGEARM O=C(CS(=O)(=O)c1ccccc1)c1sc2ccccc2c1[O-] ZINC000334158923 456306574 /nfs/dbraw/zinc/30/65/74/456306574.db2.gz BIMOEYKMJUKXSQ-DTQAZKPQSA-N -1 0 332.402 3.219 50 30 EGEARM C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000197452689 547235025 /nfs/dbraw/zinc/23/50/25/547235025.db2.gz NSFLYGNWNATSHL-UKFLMKJWSA-N -1 0 332.440 3.190 50 30 biogenic EGEARM Cc1ccc(C2N=NC(=S)N2N=Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000005730561 201662064 /nfs/dbraw/zinc/66/20/64/201662064.db2.gz SRMPMANHNPCVIC-VCHYOVAHSA-N -1 0 338.392 3.123 50 30 EGEARM C=CCc1cc2c(C)cc(=O)oc2c(I)c1[O-] ZINC000000470438 277892067 /nfs/dbraw/zinc/89/20/67/277892067.db2.gz OOUJYQSGDDZVRA-UHFFFAOYSA-N -1 0 342.132 3.140 50 30 EGEARM CN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000102926728 289790628 /nfs/dbraw/zinc/79/06/28/289790628.db2.gz DDIUOUKKDHJDBK-DPEHCCBOSA-N -1 0 327.767 3.392 50 30 EGEARM N#Cc1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000000300794 303206225 /nfs/dbraw/zinc/20/62/25/303206225.db2.gz DRUDOPHVPJKXJT-UHFFFAOYSA-N -1 0 337.198 3.122 50 30 EGEARM C=CCc1cccc2cc(C(=O)Nc3cccc(C(=O)[O-])c3)c(=O)oc21 ZINC000000206343 452534547 /nfs/dbraw/zinc/53/45/47/452534547.db2.gz SIYYXVCRKMIJHU-UHFFFAOYSA-N -1 0 349.342 3.472 50 30 EGEARM Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c([O-])c([N+](=O)[O-])c1 ZINC000000219622 452539518 /nfs/dbraw/zinc/53/95/18/452539518.db2.gz URALRISRLLVVIH-XDHOZWIPSA-N -1 0 341.367 3.196 50 30 EGEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2cc(C)cc(C)n2)c1=O ZINC000100671369 454466857 /nfs/dbraw/zinc/46/68/57/454466857.db2.gz FUVGGVPCCCMCAB-UHFFFAOYSA-N -1 0 349.390 3.157 50 30 EGEARM Cc1[nH]nc(N=Cc2c([O-])c3ccccc3oc2=O)c1-c1ccccc1 ZINC000100644915 454466981 /nfs/dbraw/zinc/46/69/81/454466981.db2.gz LGPIKVFGEKIDHF-PTNGSMBKSA-N -1 0 345.358 3.483 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000105602492 454644874 /nfs/dbraw/zinc/64/48/74/454644874.db2.gz QJAROVKOQCLZEZ-IBGZPJMESA-N -1 0 328.375 3.269 50 30 EGEARM N#Cc1c(N)n(-c2ccc(C(=O)[O-])cc2)c(-c2ccccc2)c1C#N ZINC000000547501 209659064 /nfs/dbraw/zinc/65/90/64/209659064.db2.gz RPQYUNPKWDJCMV-UHFFFAOYSA-N -1 0 328.331 3.168 50 30 EGEARM COc1cccc(/C=C2\Oc3cc(O[C@@H](C)C(=O)[O-])ccc3C2=O)c1 ZINC000011866283 211261204 /nfs/dbraw/zinc/26/12/04/211261204.db2.gz XDUKFPOLCRCBIO-PKSBALPTSA-N -1 0 340.331 3.163 50 30 biogenic EGEARM CC(N=Nc1nc(C(=O)[O-])c(Br)s1)c1ccccc1 ZINC000005242912 210421603 /nfs/dbraw/zinc/42/16/03/210421603.db2.gz OZHFODSVYWKLCQ-VIZOYTHASA-N -1 0 340.202 3.440 50 30 EGEARM CN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S/C1=N/c1nccs1 ZINC000101013966 289790321 /nfs/dbraw/zinc/79/03/21/289790321.db2.gz YNBOHKKGEGKFOA-XYWKCAQWSA-N -1 0 345.405 3.075 50 30 EGEARM CN1C(=O)C[C@@H](C(=O)[O-])S/C1=N/c1cc(Cl)cc(Cl)c1 ZINC000100083267 289823796 /nfs/dbraw/zinc/82/37/96/289823796.db2.gz NMSFGLSIKFCNBA-ODBMRUODSA-N -1 0 333.196 3.029 50 30 EGEARM N#Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000000155037 303206200 /nfs/dbraw/zinc/20/62/00/303206200.db2.gz BCIHOKPMRPIOFC-UHFFFAOYSA-N -1 0 326.299 3.378 50 30 EGEARM O=C([O-])c1ccc(C=NN2C(=S)N=NC2C2CCCCC2)cc1 ZINC000244852587 455276946 /nfs/dbraw/zinc/27/69/46/455276946.db2.gz UVEZPFRCKIJTKH-UHFFFAOYSA-N -1 0 330.413 3.195 50 30 EGEARM C=CCc1ccccc1O[C@H]1C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C1 ZINC000014632469 453539805 /nfs/dbraw/zinc/53/98/05/453539805.db2.gz VAWBHMZSAODRNW-GJZGRUSLSA-N -1 0 347.411 3.257 50 30 EGEARM CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)[C@@H](C)CC(=O)[O-] ZINC000390834863 457446528 /nfs/dbraw/zinc/44/65/28/457446528.db2.gz JLKVYKGJSWVYPZ-GLLKNPCHSA-N -1 0 338.320 3.038 50 30 EGEARM COC(=O)c1c(C#N)c(=O)[n-]c(-c2ccccc2)c1-c1ccccc1 ZINC000008655366 291993270 /nfs/dbraw/zinc/99/32/70/291993270.db2.gz DVJZCGDLASFUGL-UHFFFAOYSA-N -1 0 330.343 3.367 50 30 EGEARM Cc1cccc2c3nnc([N-][NH+]=Cc4ccc(N(C)C)cc4)[n-]c-3nc21 ZINC000004750712 292619164 /nfs/dbraw/zinc/61/91/64/292619164.db2.gz CKDLADXZGKVUKH-JAIQZWGSSA-N -1 0 345.410 3.327 50 30 EGEARM N#Cc1c(N)nc(-c2cccc(C(=O)[O-])c2)cc1-c1cccc(O)c1 ZINC000071750012 454212617 /nfs/dbraw/zinc/21/26/17/454212617.db2.gz SRQAGJHMKNXLHO-UHFFFAOYSA-N -1 0 331.331 3.273 50 30 EGEARM COc1ccccc1C[C@H](C(=O)Nc1ccccc1C)c1nnn[n-]1 ZINC000082095027 1423512211 /nfs/dbraw/zinc/51/22/11/1423512211.db2.gz HHMZUKNPWKNGPA-AWEZNQCLSA-N -1 0 337.383 3.131 50 30 EGEARM COc1cc(C(C)=NNc2ccccc2C(=O)[O-])cc(OC)c1OC ZINC000004587180 210227339 /nfs/dbraw/zinc/22/73/39/210227339.db2.gz MXJKEDHOTNXTTD-YBFXNURJSA-N -1 0 344.367 3.247 50 30 EGEARM O=C1CCCC(=O)C1=C([O-])C=CNc1cc(Cl)ccc1Cl ZINC000100395058 219098389 /nfs/dbraw/zinc/09/83/89/219098389.db2.gz QMGKACLJJAUGMY-SREVYHEPSA-N -1 0 326.179 3.426 50 30 EGEARM N#Cc1c(=O)[n-]c(SCc2ccccc2F)nc1-c1ccco1 ZINC000021660134 212237151 /nfs/dbraw/zinc/23/71/51/212237151.db2.gz SEHIFWDEHGEKPD-UHFFFAOYSA-N -1 0 327.340 3.333 50 30 EGEARM COc1ccc2cc(C=NNc3ccc(C(=O)[O-])cc3)c(=O)[nH]c2c1 ZINC000009345707 211072402 /nfs/dbraw/zinc/07/24/02/211072402.db2.gz LIWPQFYMMDEDQP-VXLYETTFSA-N -1 0 337.335 3.093 50 30 EGEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1OC ZINC000005911149 452910239 /nfs/dbraw/zinc/91/02/39/452910239.db2.gz IMODQSYJEGODHQ-CXUHLZMHSA-N -1 0 330.369 3.100 50 30 EGEARM N#Cc1c(N)nc(C2CC2)cc1-c1cc(Cl)ccc1OCC(=O)[O-] ZINC000071749309 454212819 /nfs/dbraw/zinc/21/28/19/454212819.db2.gz MDLSDBAWLPOVLD-UHFFFAOYSA-N -1 0 343.770 3.197 50 30 EGEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)CCCc2ccc(OC)cc2)C1 ZINC000091474191 454438595 /nfs/dbraw/zinc/43/85/95/454438595.db2.gz ORWCTPSETCLNPK-HXUWFJFHSA-N -1 0 345.439 3.287 50 30 EGEARM O=C1c2cc(Cl)ccc2O/C1=C\c1cc(O)c([O-])c([N+](=O)[O-])c1 ZINC000299738143 456778574 /nfs/dbraw/zinc/77/85/74/456778574.db2.gz BFPMAAKVACJKIY-ACAGNQJTSA-N -1 0 333.683 3.276 50 30 EGEARM COc1cc([O-])c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000004252593 210154434 /nfs/dbraw/zinc/15/44/34/210154434.db2.gz RNJWVWDASBIOQQ-VOTSOKGWSA-N -1 0 329.308 3.214 50 30 EGEARM O=c1[n-]c(NN=Cc2ccc(Cl)cc2)nnc1-c1ccccc1 ZINC000004158752 210134277 /nfs/dbraw/zinc/13/42/77/210134277.db2.gz GAKYGOHAGOJQHF-VCHYOVAHSA-N -1 0 325.759 3.344 50 30 EGEARM O=C([O-])C(F)(F)[C@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000100912205 304027304 /nfs/dbraw/zinc/02/73/04/304027304.db2.gz DFWIISOTHWLFTD-VKHMYHEASA-N -1 0 347.055 3.276 50 30 EGEARM Cc1ccc(OCC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001075357 209708744 /nfs/dbraw/zinc/70/87/44/209708744.db2.gz DFWMYERZNGSBRZ-UHFFFAOYSA-N -1 0 339.800 3.373 50 30 EGEARM N#C[C@]12C(=O)[N-]C(=O)[C@@]1(C#N)[C@@H](c1ccccc1)OC1=C2CCCC1 ZINC000096336772 303173746 /nfs/dbraw/zinc/17/37/46/303173746.db2.gz IYSNUIRHZVZNJJ-AYOQOUSVSA-N -1 0 333.347 3.103 50 30 EGEARM N#Cc1c(=O)[n-]c(-c2ccccc2O)cc1-c1ccc2c(c1)OCO2 ZINC000000085982 452502069 /nfs/dbraw/zinc/50/20/69/452502069.db2.gz YYGAJCRLZTWLGE-UHFFFAOYSA-N -1 0 332.315 3.015 50 30 EGEARM S=c1[n-]nc(N=Cc2ccc3c(c2)OCO3)n1Cc1ccccc1 ZINC000006864292 453000982 /nfs/dbraw/zinc/00/09/82/453000982.db2.gz FWDAOCFNSWXNNV-GIJQJNRQSA-N -1 0 338.392 3.468 50 30 EGEARM O=[N+]([O-])c1ccc([O-])c(C=NNc2ncc(Cl)cc2Cl)c1 ZINC000033845979 453917490 /nfs/dbraw/zinc/91/74/90/453917490.db2.gz LKVJEDOPYILLRI-FZSIALSZSA-N -1 0 327.127 3.448 50 30 EGEARM COc1cc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])ccc1NC(C)=O ZINC000044011185 454085961 /nfs/dbraw/zinc/08/59/61/454085961.db2.gz MNHZEUYFNYFKAS-RQZCQDPDSA-N -1 0 329.312 3.018 50 30 EGEARM CC(C)n1cc(C(=O)/C=C/c2ccccc2OCCC(=O)[O-])cn1 ZINC000585136179 459828464 /nfs/dbraw/zinc/82/84/64/459828464.db2.gz UULXZWNFZIIQRV-BQYQJAHWSA-N -1 0 328.368 3.214 50 30 EGEARM Cc1cccnc1CN(C)[C@@H](C(=O)[O-])c1ccc(C(C)(C)C#N)cc1 ZINC000095382115 218315027 /nfs/dbraw/zinc/31/50/27/218315027.db2.gz KCOQJJDUYTYFGM-GOSISDBHSA-N -1 0 337.423 3.449 50 30 EGEARM O=C([O-])c1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002300644 452692473 /nfs/dbraw/zinc/69/24/73/452692473.db2.gz JEZNKLYJYJESLE-UHFFFAOYSA-N -1 0 333.159 3.156 50 30 EGEARM COc1ccc(CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000002742225 452718529 /nfs/dbraw/zinc/71/85/29/452718529.db2.gz HPSQMOBPHVXKDU-UHFFFAOYSA-N -1 0 347.230 3.187 50 30 EGEARM COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2nn[n-]n2)c1 ZINC000038747912 1424575288 /nfs/dbraw/zinc/57/52/88/1424575288.db2.gz PJUKTRJDYMCOBX-UHFFFAOYSA-N -1 0 329.747 3.165 50 30 EGEARM COc1cc(/C=C2/Sc3ccccc3C2=O)ccc1OCC(=O)[O-] ZINC000098063987 219075754 /nfs/dbraw/zinc/07/57/54/219075754.db2.gz HZSKYUARSLCKST-CXUHLZMHSA-N -1 0 342.372 3.488 50 30 EGEARM N#CC(=N[N-]c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1Cl ZINC000103743962 219323314 /nfs/dbraw/zinc/32/33/14/219323314.db2.gz MKWGWQZQSIEDFA-CPNJWEJPSA-N -1 0 328.715 3.423 50 30 EGEARM C=CCOc1ccc(/C=C2\SC(=O)N(CCCC(=O)[O-])C2=O)cc1 ZINC000002441780 209850129 /nfs/dbraw/zinc/85/01/29/209850129.db2.gz BAGQLRPRENDMRY-KAMYIIQDSA-N -1 0 347.392 3.153 50 30 EGEARM O=C([O-])COc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O ZINC000005270357 210431745 /nfs/dbraw/zinc/43/17/45/210431745.db2.gz KRPNTWWGUCEBRB-CHHVJCJISA-N -1 0 330.723 3.420 50 30 EGEARM C#CCOC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@H]1c1ccccc1 ZINC000005093438 210387935 /nfs/dbraw/zinc/38/79/35/210387935.db2.gz QQMHNDZUFXEMMS-YYZRRKBYSA-N -1 0 334.371 3.061 50 30 EGEARM C[C@H](Sc1nc(N2CCCCC2)c2c(c1C#N)CCCC2)C(=O)[O-] ZINC000013115998 299580406 /nfs/dbraw/zinc/58/04/06/299580406.db2.gz KNARMBWNLOCQGT-LBPRGKRZSA-N -1 0 345.468 3.388 50 30 EGEARM O=C([O-])c1ccccc1NC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000000487437 304270549 /nfs/dbraw/zinc/27/05/49/304270549.db2.gz PLEZNSCVAAAQDO-UHFFFAOYSA-N -1 0 327.723 3.326 50 30 biogenic EGEARM CCOC(=O)[C@@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1 ZINC000015831966 453586676 /nfs/dbraw/zinc/58/66/76/453586676.db2.gz DUVDSOJPYDKTSD-LLVKDONJSA-N -1 0 343.408 3.073 50 30 EGEARM O=C([O-])[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000059222213 454254695 /nfs/dbraw/zinc/25/46/95/454254695.db2.gz CSEBNABAWMZWIF-UWTATZPHSA-N -1 0 330.049 3.106 50 30 EGEARM N#C[C@]12C(=O)[N-]C(=O)[C@]1(C#N)[C@H](c1ccccc1)OC1=C2CCCC1 ZINC000096336777 303173577 /nfs/dbraw/zinc/17/35/77/303173577.db2.gz IYSNUIRHZVZNJJ-SNRMKQJTSA-N -1 0 333.347 3.103 50 30 EGEARM C#CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)[O-])[C@@H]1c1ccccc1 ZINC000244794620 455277070 /nfs/dbraw/zinc/27/70/70/455277070.db2.gz QQMHNDZUFXEMMS-QGFMHUBQSA-N -1 0 334.371 3.061 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000000233298 452543213 /nfs/dbraw/zinc/54/32/13/452543213.db2.gz IBBUNMDCCDIBFL-RTBURBONSA-N -1 0 328.375 3.472 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NN=c1[nH]c2ccccc2o1 ZINC000005921348 452910299 /nfs/dbraw/zinc/91/02/99/452910299.db2.gz JJSHLRWCCDKDFR-YBFXNURJSA-N -1 0 333.351 3.474 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc2ncccc2c1 ZINC000006235688 452926299 /nfs/dbraw/zinc/92/62/99/452926299.db2.gz GPPVNFURNJVWOV-PYCFMQQDSA-N -1 0 329.363 3.425 50 30 EGEARM N#Cc1c(N)nc(-c2ccc(C(=O)[O-])cc2)cc1-c1cccc(O)c1 ZINC000071750737 454213073 /nfs/dbraw/zinc/21/30/73/454213073.db2.gz HTSRIGGATUKMGP-UHFFFAOYSA-N -1 0 331.331 3.273 50 30 EGEARM COc1cc([O-])c(C(=O)/C=C/c2cccc(OC)c2OC)c(OC)c1 ZINC000004252738 522768067 /nfs/dbraw/zinc/76/80/67/522768067.db2.gz LYUYMCWIWGASRX-CMDGGOBGSA-N -1 0 344.363 3.323 50 30 biogenic,in-vitro EGEARM CC(=NNc1nnc2c3cccc(C)c3nc-2[n-]1)c1ccccc1O ZINC000004380344 210183286 /nfs/dbraw/zinc/18/32/86/210183286.db2.gz XBKQPCQEMNBCRP-SRZZPIQSSA-N -1 0 332.367 3.356 50 30 EGEARM CC(=O)[N-]S(=O)(=O)c1cccnc1Nc1cccc(Cl)c1C ZINC000000481475 452606620 /nfs/dbraw/zinc/60/66/20/452606620.db2.gz CSYDNAQXSHTNGP-UHFFFAOYSA-N -1 0 339.804 3.452 50 30 EGEARM N#Cc1ccc(Cl)cc1[N-]S(=O)(=O)Cc1noc2ccccc12 ZINC000096124216 454289346 /nfs/dbraw/zinc/28/93/46/454289346.db2.gz VQQXWXJULSDOQW-UHFFFAOYSA-N -1 0 347.783 3.295 50 30 EGEARM O=C1C(=N[O-])c2ccccc2[N+]1CCOc1ccc2ccccc2c1 ZINC000343516895 456675763 /nfs/dbraw/zinc/67/57/63/456675763.db2.gz IBNAUZPPTKUHQT-UHFFFAOYSA-N -1 0 332.359 3.409 50 30 EGEARM O=C([O-])c1ccc(Cl)c(NC=C2C(=O)c3ccccc3C2=O)c1 ZINC000002562031 209869130 /nfs/dbraw/zinc/86/91/30/209869130.db2.gz UNCPASIOMRAMKY-UHFFFAOYSA-N -1 0 327.723 3.413 50 30 EGEARM Cc1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c21 ZINC000000008704 452491913 /nfs/dbraw/zinc/49/19/13/452491913.db2.gz LWGUASZLXHYWIV-UHFFFAOYSA-N -1 0 336.376 3.020 50 30 investigational EGEARM CN1C(=O)/C(=C/c2cccnc2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000008642771 453219359 /nfs/dbraw/zinc/21/93/59/453219359.db2.gz LUYRKZQQVYTULD-ZOBMXMCISA-N -1 0 339.376 3.014 50 30 EGEARM O=[N+]([O-])c1ccc(NN=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000033836746 453917029 /nfs/dbraw/zinc/91/70/29/453917029.db2.gz KBVJUJOSOKKCKM-VIZOYTHASA-N -1 0 336.691 3.308 50 30 EGEARM Cc1ccccc1[C@@H]1CCCN(C(=O)c2cc(C#N)c(=O)[n-]c2C)C1 ZINC000077358875 454096602 /nfs/dbraw/zinc/09/66/02/454096602.db2.gz SSLAZGKBESQMDY-OAHLLOKOSA-N -1 0 335.407 3.296 50 30 EGEARM Cc1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)c([O-])c1 ZINC000004728736 210262720 /nfs/dbraw/zinc/26/27/20/210262720.db2.gz MRXFVDXJGFKWPO-HWKANZROSA-N -1 0 341.319 3.371 50 30 EGEARM COc1ccc(Cl)cc1N=Cc1c([O-])c2ccccc2oc1=O ZINC000100642450 219103590 /nfs/dbraw/zinc/10/35/90/219103590.db2.gz NKVPAJRTIXMFJT-XFXZXTDPSA-N -1 0 329.739 3.446 50 30 EGEARM O=C([O-])Cc1sc(N=NCc2ccco2)nc1-c1ccccc1 ZINC000036092142 213062270 /nfs/dbraw/zinc/06/22/70/213062270.db2.gz DDKMYJKBCWLTKF-YVLHZVERSA-N -1 0 327.365 3.476 50 30 EGEARM N#Cc1cc(NC(=O)Cc2ccccc2C(=O)[O-])ccc1-n1cccc1 ZINC000072400906 216194138 /nfs/dbraw/zinc/19/41/38/216194138.db2.gz UWBILMGUGNNOEF-UHFFFAOYSA-N -1 0 345.358 3.228 50 30 EGEARM O=C([O-])c1ccc(/N=C2\SCC(=O)N2Cc2ccccc2)cc1 ZINC000013382203 304232648 /nfs/dbraw/zinc/23/26/48/304232648.db2.gz USTPNGHYQGSMHJ-ZCXUNETKSA-N -1 0 326.377 3.148 50 30 EGEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2cccc(C)c2)c1=O ZINC000100470666 258046893 /nfs/dbraw/zinc/04/68/93/258046893.db2.gz MXZDNRBCVMNSIW-UHFFFAOYSA-N -1 0 334.375 3.454 50 30 EGEARM COc1ccc2c(c1)/C(=N/[O-])C[C@H](c1ccc3c(c1)OCCO3)O2 ZINC000000138862 452517424 /nfs/dbraw/zinc/51/74/24/452517424.db2.gz JMXDIOXXKGVCPY-GMYFBSLISA-N -1 0 327.336 3.169 50 30 EGEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccco2)c1OC ZINC000001241156 452648555 /nfs/dbraw/zinc/64/85/55/452648555.db2.gz FGTAQUQRHFZAAX-CXUHLZMHSA-N -1 0 330.369 3.100 50 30 EGEARM O=C(c1cccn1C([O-])(C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000003154176 452746099 /nfs/dbraw/zinc/74/60/99/452746099.db2.gz QDNPZSQXOXEWQR-UHFFFAOYSA-N -1 0 329.118 3.003 50 30 EGEARM O=C([O-])CCCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000006854831 452997926 /nfs/dbraw/zinc/99/79/26/452997926.db2.gz GNKPTLNYBYVYMO-UHFFFAOYSA-N -1 0 347.186 3.455 50 30 EGEARM COc1cccc(/C=C2\Oc3cc(O[C@H](C)C(=O)[O-])ccc3C2=O)c1 ZINC000012886085 453420819 /nfs/dbraw/zinc/42/08/19/453420819.db2.gz XDUKFPOLCRCBIO-JWHLFPLYSA-N -1 0 340.331 3.163 50 30 biogenic EGEARM N#Cc1c(N)nc(-c2cc(CC(=O)[O-])cs2)cc1-c1ccco1 ZINC000071736076 454211182 /nfs/dbraw/zinc/21/11/82/454211182.db2.gz AOKUDENDLMYDQD-UHFFFAOYSA-N -1 0 325.349 3.151 50 30 EGEARM Cc1nn(C)cc1/C=C/C(=O)c1cc(C(=O)[O-])ccc1OC(C)C ZINC000585135992 459828273 /nfs/dbraw/zinc/82/82/73/459828273.db2.gz LLKKAGBIYTYOMJ-FNORWQNLSA-N -1 0 328.368 3.110 50 30 EGEARM Cn1cc(/C=C2/Oc3cc(OCC(=O)[O-])ccc3C2=O)c2ccccc21 ZINC000216627066 241200912 /nfs/dbraw/zinc/20/09/12/241200912.db2.gz ARZGZXFGEJGXLD-QGMBQPNBSA-N -1 0 349.342 3.258 50 30 biogenic EGEARM O=C1c2ccccc2S/C1=N\[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004822292 210287438 /nfs/dbraw/zinc/28/74/38/210287438.db2.gz HXSJFWZWFFQRMY-PEZBUJJGSA-N -1 0 344.308 3.217 50 30 EGEARM Oc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)c(O)c1 ZINC000001271963 452650956 /nfs/dbraw/zinc/65/09/56/452650956.db2.gz HBEYPPDZJBKKSB-CAOOACKPSA-N -1 0 330.344 3.040 50 30 EGEARM C=CCn1c(=O)c(C(=O)Nc2cccc(F)c2)c([O-])c2ccccc21 ZINC000006492937 452947023 /nfs/dbraw/zinc/94/70/23/452947023.db2.gz MPRZPFNFFAKBGT-UHFFFAOYSA-N -1 0 338.338 3.285 50 30 EGEARM N#CCCSc1nnc([N-]C(=O)c2cc(-c3ccco3)on2)s1 ZINC000048984941 526464178 /nfs/dbraw/zinc/46/41/78/526464178.db2.gz LVWZNVIFXUCHLZ-UHFFFAOYSA-N -1 0 347.381 3.044 50 30 EGEARM C=CCN(Cc1cccnc1)[C@@H](C(=O)[O-])c1cc(C)ccc1OC ZINC000055071623 214268824 /nfs/dbraw/zinc/26/88/24/214268824.db2.gz TZWHEQCTWRMTIA-GOSISDBHSA-N -1 0 326.396 3.213 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000100616529 219103030 /nfs/dbraw/zinc/10/30/30/219103030.db2.gz IBBUNMDCCDIBFL-OALUTQOASA-N -1 0 328.375 3.472 50 30 EGEARM O=C([O-])c1ccc(C=NNC(=Nc2ccccn2)c2ccccn2)cc1 ZINC000023549934 212382355 /nfs/dbraw/zinc/38/23/55/212382355.db2.gz VVNGVYCIHNJLAB-LPYMAVHISA-N -1 0 345.362 3.068 50 30 EGEARM Cc1ccc(C2N=NC(=S)N2N=Cc2ccccc2C(=O)[O-])cc1 ZINC000005030692 210369402 /nfs/dbraw/zinc/36/94/02/210369402.db2.gz GPWBNBQYWSKDHT-VCHYOVAHSA-N -1 0 338.392 3.123 50 30 EGEARM N#Cc1c(SCC(=O)c2ccccc2)sc2c1[nH]c(=O)cc2[O-] ZINC000004945410 210336330 /nfs/dbraw/zinc/33/63/30/210336330.db2.gz CYDXGSLCFVDOBH-UHFFFAOYSA-N -1 0 342.401 3.142 50 30 EGEARM C[C@@H](Sc1nc(N2CCCCC2)c2c(c1C#N)CCCC2)C(=O)[O-] ZINC000013115997 135699728 /nfs/dbraw/zinc/69/97/28/135699728.db2.gz KNARMBWNLOCQGT-GFCCVEGCSA-N -1 0 345.468 3.388 50 30 EGEARM O=C([N-]Cc1ccco1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002761183 452720483 /nfs/dbraw/zinc/72/04/83/452720483.db2.gz OKKIATKQFBBDJG-UHFFFAOYSA-N -1 0 343.145 3.364 50 30 EGEARM CC(C)/N=C1\S/C(=C/c2ccc(C(=O)[O-])cc2)C(=O)N1C(C)C ZINC000004746594 452815864 /nfs/dbraw/zinc/81/58/64/452815864.db2.gz NMSDNSJCDHWQIK-QPYPEQPVSA-N -1 0 332.425 3.474 50 30 EGEARM CCCCc1cc(=O)oc2c(C)c([O-])c(C(=O)/C=C/N(C)C)cc12 ZINC000013690761 453482443 /nfs/dbraw/zinc/48/24/43/453482443.db2.gz RWTYWTHJVJESKV-CMDGGOBGSA-N -1 0 329.396 3.408 50 30 EGEARM O=C([O-])C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F ZINC000114637448 1293175446 /nfs/dbraw/zinc/17/54/46/1293175446.db2.gz HDLFODOGTBJVKF-UHFFFAOYSA-N -1 0 346.048 3.038 50 30 EGEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccccc2C#N)c1=O ZINC000100671541 219104307 /nfs/dbraw/zinc/10/43/07/219104307.db2.gz BPJANAVGRHSHEF-UHFFFAOYSA-N -1 0 345.358 3.017 50 30 EGEARM COc1ccccc1/C=C1\Oc2cc(O[C@@H](C)C(=O)[O-])ccc2C1=O ZINC000011866285 211261490 /nfs/dbraw/zinc/26/14/90/211261490.db2.gz KNLZUVBTFYOPLK-PKSBALPTSA-N -1 0 340.331 3.163 50 30 biogenic EGEARM O=C([O-])COc1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000005018056 210363525 /nfs/dbraw/zinc/36/35/25/210363525.db2.gz RRRPRDMABXXUEM-RQZCQDPDSA-N -1 0 327.365 3.206 50 30 EGEARM CCOc1ccccc1NC(=O)N=S(=O)([O-])c1ccc(C)cc1 ZINC000000205664 452535616 /nfs/dbraw/zinc/53/56/16/452535616.db2.gz UUIQVKLKKMXJLU-UHFFFAOYSA-N -1 0 334.397 3.109 50 30 EGEARM O=C([O-])C[C@@H]1S/C(=N\N=C2CCCCC2)N(c2ccccc2)C1=O ZINC000013139863 453449348 /nfs/dbraw/zinc/44/93/48/453449348.db2.gz YGVUHDPOGGNSET-STGLLQLASA-N -1 0 345.424 3.286 50 30 EGEARM CC1(C)[C@H](C(=O)Nc2sc3c(c2C#N)CCCCC3)[C@@H]1C(=O)[O-] ZINC000071286906 215755116 /nfs/dbraw/zinc/75/51/16/215755116.db2.gz MBINNKZANNFZCF-QWHCGFSZSA-N -1 0 332.425 3.184 50 30 EGEARM Cc1ccccc1C1N=NC(=S)N1N=Cc1ccccc1C(=O)[O-] ZINC000004873556 210310565 /nfs/dbraw/zinc/31/05/65/210310565.db2.gz RJQPPRGLBKRMKU-VCHYOVAHSA-N -1 0 338.392 3.123 50 30 EGEARM CCOC(=O)c1ccc(NN=CC(Cl)=C(Cl)C(=O)[O-])cc1 ZINC000000165609 452525837 /nfs/dbraw/zinc/52/58/37/452525837.db2.gz GEJRADINWGBABR-XVCWLYTKSA-N -1 0 331.155 3.035 50 30 EGEARM Cc1sc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)[O-])c(C#N)c1C ZINC000002074840 452686135 /nfs/dbraw/zinc/68/61/35/452686135.db2.gz CVNPSFYETYJSBC-UHFFFAOYSA-N -1 0 345.336 3.095 50 30 EGEARM CC(=NNc1nnc2c3cc(C)ccc3nc-2[n-]1)c1ccccc1O ZINC000015018409 453551861 /nfs/dbraw/zinc/55/18/61/453551861.db2.gz CTLICLFOUPAIPJ-SRZZPIQSSA-N -1 0 332.367 3.356 50 30 EGEARM Cc1cc(/C=C/C(=O)c2cc(C(=O)[O-])ccc2OC(C)C)n(C)n1 ZINC000585136116 459828295 /nfs/dbraw/zinc/82/82/95/459828295.db2.gz QWHMZFBLCMJAML-VOTSOKGWSA-N -1 0 328.368 3.110 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000100616531 219102588 /nfs/dbraw/zinc/10/25/88/219102588.db2.gz IBBUNMDCCDIBFL-RBUKOAKNSA-N -1 0 328.375 3.472 50 30 EGEARM COc1cccc(C=NNc2nnc3c4cccc(C)c4nc-3[n-]2)c1 ZINC000008321083 453191825 /nfs/dbraw/zinc/19/18/25/453191825.db2.gz CTZWERGBTXUJCY-VXLYETTFSA-N -1 0 332.367 3.269 50 30 EGEARM CCN(CC)c1ccc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)cc1 ZINC000008747281 453232341 /nfs/dbraw/zinc/23/23/41/453232341.db2.gz ZOEKYAYGHVINTN-DHZHZOJOSA-N -1 0 327.380 3.396 50 30 EGEARM O=[N+]([O-])c1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1 ZINC000013111801 453444557 /nfs/dbraw/zinc/44/45/57/453444557.db2.gz RUSPVQCGHLYGOS-UHFFFAOYSA-N -1 0 325.353 3.398 50 30 EGEARM COCc1c(C#N)c(=O)[n-]c(/C=C/c2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000096234365 454310175 /nfs/dbraw/zinc/31/01/75/454310175.db2.gz NMULVVPGGIAKDZ-QPJJXVBHSA-N -1 0 345.742 3.125 50 30 EGEARM COc1ccc(C=CC(=O)C=C([O-])c2ccc(OC)cc2O)cc1 ZINC000017779675 523384228 /nfs/dbraw/zinc/38/42/28/523384228.db2.gz NZUWOAATXJDDFO-ZZXKWVIFSA-N -1 0 326.348 3.265 50 30 biogenic EGEARM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C)cc1 ZINC000100298616 219095838 /nfs/dbraw/zinc/09/58/38/219095838.db2.gz GMCMWONMAGXRPD-FYJGNVAPSA-N -1 0 349.390 3.352 50 30 EGEARM NC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])sc2c1CCCC2 ZINC000012403731 211369154 /nfs/dbraw/zinc/36/91/54/211369154.db2.gz YNQPAMAERKALIN-QGMBQPNBSA-N -1 0 345.380 3.090 50 30 EGEARM COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)[n-]c(=O)c2C#N)cc1 ZINC000012370982 277859319 /nfs/dbraw/zinc/85/93/19/277859319.db2.gz RGYOJPRQLDKJGK-UHFFFAOYSA-N -1 0 346.342 3.318 50 30 biogenic,in-vitro EGEARM Cc1ccccc1[C@H]1CCCN(C(=O)c2cc(C#N)c(=O)[n-]c2C)C1 ZINC000077358878 454097131 /nfs/dbraw/zinc/09/71/31/454097131.db2.gz SSLAZGKBESQMDY-HNNXBMFYSA-N -1 0 335.407 3.296 50 30 EGEARM O=C([O-])[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000059222212 454254487 /nfs/dbraw/zinc/25/44/87/454254487.db2.gz CSEBNABAWMZWIF-REOHCLBHSA-N -1 0 330.049 3.106 50 30 EGEARM CCOc1ccc(C[N+]2c3ccc(C)cc3C(=N[O-])C2=O)cc1OC ZINC000343516875 456675836 /nfs/dbraw/zinc/67/58/36/456675836.db2.gz GMQMWGMRKUSJQM-UHFFFAOYSA-N -1 0 340.379 3.093 50 30 EGEARM CC(C)COC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000021658749 212237166 /nfs/dbraw/zinc/23/71/66/212237166.db2.gz ZIEBWPDKKMSURT-UHFFFAOYSA-N -1 0 343.408 3.012 50 30 EGEARM N#Cc1c(=O)[n-]c2c(c1-c1ccc3c(c1)OCO3)COc1ccccc1-2 ZINC000036646259 303173902 /nfs/dbraw/zinc/17/39/02/303173902.db2.gz IEVFKOZVGBBFDC-UHFFFAOYSA-N -1 0 344.326 3.202 50 30 EGEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(O)c2)cc1 ZINC000001250132 452649412 /nfs/dbraw/zinc/64/94/12/452649412.db2.gz ZDPYAXBRLKWXKA-LICLKQGHSA-N -1 0 326.381 3.204 50 30 EGEARM COc1cc(C=Nn2c(-c3ccccc3F)n[n-]c2=S)ccc1O ZINC000001287733 452651625 /nfs/dbraw/zinc/65/16/25/452651625.db2.gz DJJBFEUMOYQKQZ-GIJQJNRQSA-N -1 0 344.371 3.343 50 30 EGEARM O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000032789158 453890656 /nfs/dbraw/zinc/89/06/56/453890656.db2.gz HSPMPDLWEZPKRX-ZROIWOOFSA-N -1 0 341.348 3.192 50 30 EGEARM O=C1C(=N[O-])c2ccccc2[N+]1CCCOc1ccccc1Cl ZINC000343516995 456676052 /nfs/dbraw/zinc/67/60/52/456676052.db2.gz ZOBPSACUKCZEGY-UHFFFAOYSA-N -1 0 330.771 3.299 50 30 EGEARM COc1ccccc1C[C@@H](C(=O)Nc1ccccc1C)c1nnn[n-]1 ZINC000082095030 1424665650 /nfs/dbraw/zinc/66/56/50/1424665650.db2.gz HHMZUKNPWKNGPA-CQSZACIVSA-N -1 0 337.383 3.131 50 30 EGEARM N#Cc1cc(C(=O)c2cc(F)ccc2[O-])cn(C2CCCCC2)c1=O ZINC000003887449 210085299 /nfs/dbraw/zinc/08/52/99/210085299.db2.gz BVDGRCYHTPIYLX-UHFFFAOYSA-N -1 0 340.354 3.301 50 30 EGEARM Cc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c(C)o1 ZINC000082138167 217475938 /nfs/dbraw/zinc/47/59/38/217475938.db2.gz HPDUKLAIVGLGIH-MRXNPFEDSA-N -1 0 326.352 3.378 50 30 biogenic EGEARM N#Cc1ccccc1S(=O)(=O)[N-]c1cccc(C(F)(F)F)c1 ZINC000000074828 452500890 /nfs/dbraw/zinc/50/08/90/452500890.db2.gz UIHFIQMJUUDTQP-UHFFFAOYSA-N -1 0 326.299 3.378 50 30 EGEARM CCCCCCCCNC(=O)c1c([O-])c2ccccc2n(C)c1=O ZINC000136469491 1293817347 /nfs/dbraw/zinc/81/73/47/1293817347.db2.gz JPJWLOVPRUVNPQ-UHFFFAOYSA-N -1 0 330.428 3.334 50 30 EGEARM C=CCC1(CC=C)CCCN1C(=O)c1ccccc1NCC(=O)[O-] ZINC000055358292 214311541 /nfs/dbraw/zinc/31/15/41/214311541.db2.gz NHVWZQCTLGEYRG-UHFFFAOYSA-N -1 0 328.412 3.310 50 30 EGEARM Cc1ccc(Sc2nc3c(C)cccn3c(=O)c2/C=N/[O-])cc1 ZINC000000055562 209393218 /nfs/dbraw/zinc/39/32/18/209393218.db2.gz DPWSNNTYOGCJBQ-VCHYOVAHSA-N -1 0 325.393 3.271 50 30 EGEARM O=C([O-])COc1cccc(C=NNc2nc3ccccc3s2)c1 ZINC000005123742 210395152 /nfs/dbraw/zinc/39/51/52/210395152.db2.gz JUGQOHPWZJBMBI-RQZCQDPDSA-N -1 0 327.365 3.206 50 30 EGEARM Cc1ccc(N2CCOCC2)c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000057351143 132199770 /nfs/dbraw/zinc/19/97/70/132199770.db2.gz LZNVNDKCBJFHPA-XDHOZWIPSA-N -1 0 341.367 3.196 50 30 EGEARM C[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])sc2C1 ZINC000239309436 296761038 /nfs/dbraw/zinc/76/10/38/296761038.db2.gz HPOIRISOGRLPBD-RAIGVLPGSA-N -1 0 344.436 3.350 50 30 EGEARM O=C([N-]/C=N/c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000102309080 303665338 /nfs/dbraw/zinc/66/53/38/303665338.db2.gz ZZJNACJVPUWCSO-UHFFFAOYSA-N -1 0 334.166 3.435 50 30 EGEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(O)cc1 ZINC000001272869 452651516 /nfs/dbraw/zinc/65/15/16/452651516.db2.gz POPXXFBTWMZRSB-LICLKQGHSA-N -1 0 326.381 3.204 50 30 EGEARM CCOc1cc(C=Nn2c(=S)[n-]nc2-c2ccco2)ccc1O ZINC000001305457 452653226 /nfs/dbraw/zinc/65/32/26/452653226.db2.gz IFWDKBLFEMTLLZ-CXUHLZMHSA-N -1 0 330.369 3.187 50 30 EGEARM O=C([O-])COc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O ZINC000005305861 452856733 /nfs/dbraw/zinc/85/67/33/452856733.db2.gz GPUPIEWPIYYXFJ-CHHVJCJISA-N -1 0 330.723 3.420 50 30 biogenic EGEARM C/C(=N\Nc1ccccc1)c1c([O-])c(Br)c(C)oc1=O ZINC000169726890 454930616 /nfs/dbraw/zinc/93/06/16/454930616.db2.gz HTHHXCBTJDQREA-LZYBPNLTSA-N -1 0 337.173 3.252 50 30 EGEARM C#CCN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(Cl)c2)C1=O ZINC000012342648 211352758 /nfs/dbraw/zinc/35/27/58/211352758.db2.gz KTKLYYZHBLRDHP-UXBLZVDNSA-N -1 0 328.176 3.369 50 30 EGEARM C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002572518 452704511 /nfs/dbraw/zinc/70/45/11/452704511.db2.gz DJGMNCKHNMRKFM-SFHVURJKSA-N -1 0 335.359 3.002 50 30 EGEARM C[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)C(=O)[O-] ZINC000005242006 452850607 /nfs/dbraw/zinc/85/06/07/452850607.db2.gz NKMIJGBEYOBAOT-NUEDXCKTSA-N -1 0 328.295 3.294 50 30 EGEARM O=[N+]([O-])c1cccc(C=NNc2nc3cc(Cl)ccc3[nH]2)c1[O-] ZINC000006445259 452945582 /nfs/dbraw/zinc/94/55/82/452945582.db2.gz HOSCAHUORQTKJZ-FRKPEAEDSA-N -1 0 331.719 3.276 50 30 EGEARM CC(=NC(=N)Nc1nc(C)c2ccccc2n1)c1ccccc1C(=O)[O-] ZINC000033889312 453918081 /nfs/dbraw/zinc/91/80/81/453918081.db2.gz JHIINGHRYLKZFT-SRZZPIQSSA-N -1 0 347.378 3.492 50 30 EGEARM O=C([O-])c1ccccc1CC(=O)Nc1n[nH]c(-c2cccs2)n1 ZINC000071286128 454203536 /nfs/dbraw/zinc/20/35/36/454203536.db2.gz MIJPSEOMJUDVJZ-UHFFFAOYSA-N -1 0 328.353 3.062 50 30 EGEARM O=C(COc1ccccc1)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000000613405 527159720 /nfs/dbraw/zinc/15/97/20/527159720.db2.gz LDFXIAJOMBTGGX-UHFFFAOYSA-N -1 0 325.773 3.064 50 30 EGEARM CC(=NNc1nnc2c3cc(C)ccc3nc-2[n-]1)c1ccc(O)cc1 ZINC000005008914 210360365 /nfs/dbraw/zinc/36/03/65/210360365.db2.gz HGDSHYQZEFQFIQ-SRZZPIQSSA-N -1 0 332.367 3.356 50 30 EGEARM N#Cc1c(NC(=O)c2ccccc2C(=O)[O-])sc2c1CCCC2 ZINC000000186443 303177627 /nfs/dbraw/zinc/17/76/27/303177627.db2.gz RCZITQUBOCVMBA-UHFFFAOYSA-N -1 0 326.377 3.449 50 30 EGEARM N#Cc1ccc(NC(=O)[C@@H](SCC(=O)[O-])c2ccccc2)cc1 ZINC000001402924 452662340 /nfs/dbraw/zinc/66/23/40/452662340.db2.gz OPPQMCFNCKIGQX-INIZCTEOSA-N -1 0 326.377 3.056 50 30 EGEARM O=S(=O)([N-]c1ccccn1)c1ccc(/N=C/c2cccnc2)cc1 ZINC000006057163 452917900 /nfs/dbraw/zinc/91/79/00/452917900.db2.gz DZOBLEUSUJXLSP-DEDYPNTBSA-N -1 0 338.392 3.028 50 30 EGEARM CCOC(=O)[C@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1 ZINC000015831968 453586818 /nfs/dbraw/zinc/58/68/18/453586818.db2.gz DUVDSOJPYDKTSD-NSHDSACASA-N -1 0 343.408 3.073 50 30 EGEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC(CCc2ccccc2)CC1 ZINC000077285491 454086130 /nfs/dbraw/zinc/08/61/30/454086130.db2.gz DBSMIIWUYTXJJQ-UHFFFAOYSA-N -1 0 349.434 3.452 50 30 EGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000105602493 454644773 /nfs/dbraw/zinc/64/47/73/454644773.db2.gz QJAROVKOQCLZEZ-LJQANCHMSA-N -1 0 328.375 3.269 50 30 EGEARM Cc1c(-c2ccc(OCC(=O)[O-])cc2)nc(N)c(C#N)c1-c1ccoc1 ZINC000072171663 216063443 /nfs/dbraw/zinc/06/34/43/216063443.db2.gz NCZYEHKMULQYJH-UHFFFAOYSA-N -1 0 349.346 3.234 50 30 EGEARM CC1(C)CC(=O)C(=C2C=C([O-])N(c3ccc(F)c(F)c3)C2O)C(=O)C1 ZINC000101264913 275808071 /nfs/dbraw/zinc/80/80/71/275808071.db2.gz XEYATQLRVGDXES-JTQLQIEISA-N -1 0 349.333 3.046 50 30 EGEARM CC1=C(C)C[C@H](C(=O)[O-])[C@H](C(=O)Nc2sc3c(c2C#N)CCC3)C1 ZINC000000213897 281665092 /nfs/dbraw/zinc/66/50/92/281665092.db2.gz GNXSJHRLGPQJHL-OLZOCXBDSA-N -1 0 344.436 3.494 50 30 EGEARM C=CCNc1nc2ccccc2nc1[N-]S(=O)(=O)c1cccs1 ZINC000002408920 452694827 /nfs/dbraw/zinc/69/48/27/452694827.db2.gz VOEUOQXHSJYVSP-UHFFFAOYSA-N -1 0 346.437 3.090 50 30 EGEARM C=CCOc1ccc(/C=C2/SC(=O)N(CCCC(=O)[O-])C2=O)cc1 ZINC000002441778 452697824 /nfs/dbraw/zinc/69/78/24/452697824.db2.gz BAGQLRPRENDMRY-SDNWHVSQSA-N -1 0 347.392 3.153 50 30 EGEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)cc1 ZINC000013898384 453490103 /nfs/dbraw/zinc/49/01/03/453490103.db2.gz AWLTYTAHTSXHEA-KNTRCKAVSA-N -1 0 337.339 3.094 50 30 EGEARM COc1cccc([O-])c1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 ZINC000048057074 526213540 /nfs/dbraw/zinc/21/35/40/526213540.db2.gz OEKOYDNDUSEWAD-CMDGGOBGSA-N -1 0 344.363 3.323 50 30 EGEARM O=C([O-])c1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1 ZINC000005486732 526360904 /nfs/dbraw/zinc/36/09/04/526360904.db2.gz XEYVDBMBLAJAHG-VXLYETTFSA-N -1 0 338.392 3.151 50 30 EGEARM O=C([O-])c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000022016879 1291208636 /nfs/dbraw/zinc/20/86/36/1291208636.db2.gz QCHWYLKDUSWZMO-UHFFFAOYSA-N -1 0 333.159 3.156 50 30 EGEARM CN1C(=O)/C(=C\c2cccnc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000004648614 282605166 /nfs/dbraw/zinc/60/51/66/282605166.db2.gz FOPSQCCUJFYNKD-PKNIGNJESA-N -1 0 339.376 3.014 50 30 EGEARM N#Cc1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])sc2c1CCCC2 ZINC000002707840 303177512 /nfs/dbraw/zinc/17/75/12/303177512.db2.gz YIGOKRMCEPRFIQ-NWDGAFQWSA-N -1 0 332.425 3.328 50 30 EGEARM N#Cc1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])sc2c1CCCC2 ZINC000002707842 303177711 /nfs/dbraw/zinc/17/77/11/303177711.db2.gz YIGOKRMCEPRFIQ-VXGBXAGGSA-N -1 0 332.425 3.328 50 30 EGEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2O)c1 ZINC000001272252 452651275 /nfs/dbraw/zinc/65/12/75/452651275.db2.gz IQEGIDLHCFOVHO-LICLKQGHSA-N -1 0 326.381 3.204 50 30 EGEARM N#Cc1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000002750976 452718145 /nfs/dbraw/zinc/71/81/45/452718145.db2.gz FUDLCZYASOUKOC-CHWSQXEVSA-N -1 0 344.436 3.494 50 30 EGEARM COc1cc(/C=C/C(=O)c2ccccc2C(=O)[O-])cc(OC)c1OC ZINC000012249736 453352463 /nfs/dbraw/zinc/35/24/63/453352463.db2.gz IUNUCGJZOJONHZ-CMDGGOBGSA-N -1 0 342.347 3.307 50 30 EGEARM CC(O)=C1C(=O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccccc1F ZINC000102623794 454511630 /nfs/dbraw/zinc/51/16/30/454511630.db2.gz PYHMPACXQITRJK-AAGJOFLKSA-N -1 0 329.302 3.454 50 30 EGEARM CC(C)c1ccc(C=NNc2nnc(-c3ccccc3)c(=O)[n-]2)cc1 ZINC000004338128 210174763 /nfs/dbraw/zinc/17/47/63/210174763.db2.gz OXNRKLGCYIGYRH-UDWIEESQSA-N -1 0 333.395 3.401 50 30 EGEARM CCOc1ccc(/C=C/C(=O)C(C(=O)[O-])=C2SCCS2)cc1 ZINC000003342768 210013235 /nfs/dbraw/zinc/01/32/35/210013235.db2.gz ZEUXBWRZDTXUAY-VMPITWQZSA-N -1 0 336.434 3.444 50 30 EGEARM C#CC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000036914700 213126547 /nfs/dbraw/zinc/12/65/47/213126547.db2.gz ZXOKSWZUJXKQCQ-NRFANRHFSA-N -1 0 349.386 3.392 50 30 EGEARM COc1ccc(/C=C/C(=O)c2cc(NC(C)=O)ccc2[O-])cc1OC ZINC000011865192 211260350 /nfs/dbraw/zinc/26/03/50/211260350.db2.gz FFIMSDJULFUIPP-QPJJXVBHSA-N -1 0 341.363 3.264 50 30 biogenic EGEARM CN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000102800235 258069470 /nfs/dbraw/zinc/06/94/70/258069470.db2.gz OTGCTXBZFBAIFO-DPEHCCBOSA-N -1 0 327.767 3.392 50 30 EGEARM N#Cc1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000002750977 452717941 /nfs/dbraw/zinc/71/79/41/452717941.db2.gz FUDLCZYASOUKOC-STQMWFEESA-N -1 0 344.436 3.494 50 30 EGEARM CC(C)(C)S(=O)(=O)/C(C#N)=N/[N-]c1ccc(Cl)c(Cl)c1 ZINC000003047555 452739614 /nfs/dbraw/zinc/73/96/14/452739614.db2.gz WFONVRGSCXZTHU-GZTJUZNOSA-N -1 0 334.228 3.456 50 30 EGEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2O)cc1 ZINC000006556821 452954314 /nfs/dbraw/zinc/95/43/14/452954314.db2.gz LIQIPDSYXIFNGO-RQZCQDPDSA-N -1 0 326.381 3.210 50 30 EGEARM COc1cc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc(OC)c1OC ZINC000006639939 452962036 /nfs/dbraw/zinc/96/20/36/452962036.db2.gz QSFJHQPTHBCRMP-RMKNXTFCSA-N -1 0 342.347 3.307 50 30 EGEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000101231795 454469741 /nfs/dbraw/zinc/46/97/41/454469741.db2.gz UYKVDGJKCUICCP-SELCWUDQSA-N -1 0 349.386 3.303 50 30 EGEARM C=C1CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1O ZINC000095912108 560057543 /nfs/dbraw/zinc/05/75/43/560057543.db2.gz GZTUAPFQPZVTGA-YOJMASELSA-N -1 0 348.439 3.432 50 30 biogenic,in-vitro EGEARM