smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])cc2)cc1C ZINC000007743418 956883287 /nfs/dbraw/zinc/88/32/87/956883287.db2.gz USFDGVYVQHBYEC-UXBLZVDNSA-N -1 0 310.349 3.663 50 30 DHEARM Cc1c(/C=C\c2cc(C(=O)[O-])c3ccccc3n2)cc(C#N)n1C ZINC000096792008 185388569 /nfs/dbraw/zinc/38/85/69/185388569.db2.gz UIHUHHYXSRYQPE-FPLPWBNLSA-N -1 0 317.348 3.622 50 30 DHEARM O=C([O-])c1ccc(CN=Nc2ncc(Cl)cc2Cl)cc1 ZINC000004132085 181077632 /nfs/dbraw/zinc/07/76/32/181077632.db2.gz HKUYDSYFHQFQOK-UBKPWBPPSA-N -1 0 310.140 3.533 50 30 DHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2)cc1 ZINC000005906655 181294884 /nfs/dbraw/zinc/29/48/84/181294884.db2.gz RGZJZOPKIZBAMX-LDADJPATSA-N -1 0 324.409 3.889 50 30 DHEARM Cc1ccc(C([O-])=C(C#N)C(=O)NCc2ccccc2)cc1C ZINC000058270075 184098329 /nfs/dbraw/zinc/09/83/29/184098329.db2.gz LYJFZBSHVUFFKJ-QGZVFWFLSA-N -1 0 306.365 3.783 50 30 DHEARM O=C([N-]S(=O)(=O)c1ccc2ccccc2c1)c1ccccc1 ZINC000000617959 262530842 /nfs/dbraw/zinc/53/08/42/262530842.db2.gz KAHWLPGWHNTGGJ-UHFFFAOYSA-N -1 0 311.362 3.533 50 30 DHEARM CCCCS[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccc(C)s1 ZINC000048761782 520957985 /nfs/dbraw/zinc/95/79/85/520957985.db2.gz LSUOOKKXSBKAQS-JTQLQIEISA-N -1 0 321.489 3.624 50 30 DHEARM O=C([O-])c1ccc(-c2ccc(C(=O)/C=C/c3cccnc3)cc2)o1 ZINC000026763066 526359198 /nfs/dbraw/zinc/35/91/98/526359198.db2.gz GMGVRXHJJREXDW-FPYGCLRLSA-N -1 0 319.316 3.936 50 30 DHEARM CCN(CC)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000055419933 563475056 /nfs/dbraw/zinc/47/50/56/563475056.db2.gz FTFJKDPPUAKRPI-LDADJPATSA-N -1 0 313.357 3.897 50 30 DHEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2cccc3c2ccn3C)s1 ZINC000102734744 563661989 /nfs/dbraw/zinc/66/19/89/563661989.db2.gz FJBTVHFLWBZOQY-CQSZACIVSA-N -1 0 322.389 3.754 50 30 DHEARM COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1Cl ZINC000015133680 563789801 /nfs/dbraw/zinc/78/98/01/563789801.db2.gz XGNNDSJWMLSHMO-LZYBPNLTSA-N -1 0 306.705 3.713 50 30 DHEARM C=CCSc1ccccc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000007709649 563918104 /nfs/dbraw/zinc/91/81/04/563918104.db2.gz VIGAZDSIBSLSJA-UHFFFAOYSA-N -1 0 323.414 3.905 50 30 DHEARM N#Cc1ccc(/C=C\c2cc(C(=O)[O-])c3ccccc3n2)cc1 ZINC000034889571 1031292058 /nfs/dbraw/zinc/29/20/58/1031292058.db2.gz CLRKAPUCARTOIT-KTKRTIGZSA-N -1 0 300.317 3.975 50 30 DHEARM Cc1ccc(C([O-])=C(C#N)C(=O)NCc2ccccc2)cc1C ZINC000082076684 192354297 /nfs/dbraw/zinc/35/42/97/192354297.db2.gz LYJFZBSHVUFFKJ-KRWDZBQOSA-N -1 0 306.365 3.783 50 30 DHEARM Cc1cc(NN=Cc2ccc(C(=O)[O-])cc2)c2ccccc2n1 ZINC000004959734 181179954 /nfs/dbraw/zinc/17/99/54/181179954.db2.gz JBBDXVSYPZQXAP-YBFXNURJSA-N -1 0 305.337 3.687 50 30 DHEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(F)cc2)c1 ZINC000005981734 181303694 /nfs/dbraw/zinc/30/36/94/181303694.db2.gz WVIWOLJCOCCHBM-VCHYOVAHSA-N -1 0 312.373 3.937 50 30 DHEARM O=[N+]([O-])c1ccc([O-])c(/N=C/c2c(O)ccc3ccccc23)c1 ZINC000019800771 182151574 /nfs/dbraw/zinc/15/15/74/182151574.db2.gz XRGZYPNTZNCLGR-VCHYOVAHSA-N -1 0 308.293 3.910 50 30 DHEARM N#CC=C([O-])c1nn(-c2ccccc2)c2c1CCc1ccccc1-2 ZINC000019897653 182161647 /nfs/dbraw/zinc/16/16/47/182161647.db2.gz AKMAFUQBVOYACL-UHFFFAOYSA-N -1 0 313.360 3.734 50 30 DHEARM Cc1c(C([O-])=C(C#N)c2nc3ccccc3o2)cccc1[N+](=O)[O-] ZINC000041545208 183201723 /nfs/dbraw/zinc/20/17/23/183201723.db2.gz JQULBRKEIDNJOA-GFCCVEGCSA-N -1 0 321.292 3.535 50 30 DHEARM Cn1c(C(=O)C(C#N)=C([O-])c2ccc(F)cc2)cc2ccccc21 ZINC000103590550 256576749 /nfs/dbraw/zinc/57/67/49/256576749.db2.gz DRNXEAFRNSWKHY-HNNXBMFYSA-N -1 0 320.323 3.523 50 30 DHEARM Cc1csc(C(C#N)=C([O-])c2ncoc2-c2ccc(C)cc2)n1 ZINC000076763259 257211144 /nfs/dbraw/zinc/21/11/44/257211144.db2.gz WOSRFHXTXGCKTG-ZDUSSCGKSA-N -1 0 323.377 3.905 50 30 DHEARM O=C([O-])CCN1c2ccccc2O/C1=C\C=Nc1ccccc1 ZINC000263592344 257242477 /nfs/dbraw/zinc/24/24/77/257242477.db2.gz GRMYUDFDCFVVJZ-UCZQJPRYSA-N -1 0 308.337 3.604 50 30 DHEARM Cc1nc(C#N)c(NCCCCCCCCCCC(=O)[O-])o1 ZINC000334162863 257262601 /nfs/dbraw/zinc/26/26/01/257262601.db2.gz SQEVQFONMUVBRK-UHFFFAOYSA-N -1 0 307.394 3.862 50 30 DHEARM CC(C)(C)c1csc(N=NCc2cc([N+](=O)[O-])ccc2[O-])n1 ZINC000020131251 425792301 /nfs/dbraw/zinc/79/23/01/425792301.db2.gz COWNZIQIFTVOPM-VIZOYTHASA-N -1 0 320.374 3.500 50 30 DHEARM CC(=O)Nc1ccc([O-])c(C(=O)/C=C/c2ccccc2Cl)c1 ZINC000032502210 519727471 /nfs/dbraw/zinc/72/74/71/519727471.db2.gz ZRJHUSHIMICFGC-SOFGYWHQSA-N -1 0 315.756 3.900 50 30 DHEARM COc1ccc(-c2csc(C(C#N)=C([O-])c3ccoc3)n2)cc1 ZINC000058179747 523169445 /nfs/dbraw/zinc/16/94/45/523169445.db2.gz XIPBKIHDNHPMHD-AWEZNQCLSA-N -1 0 324.361 3.902 50 30 DHEARM Cc1csc(C(C#N)=C([O-])c2csc(-c3ccoc3)n2)n1 ZINC000071888601 563293362 /nfs/dbraw/zinc/29/33/62/563293362.db2.gz ITHLYVASAUBGQT-JTQLQIEISA-N -1 0 315.379 3.658 50 30 DHEARM [O-]/N=C(\c1cc2c(s1)CCCC/C2=N/O)c1ccccc1 ZINC000106912782 563565844 /nfs/dbraw/zinc/56/58/44/563565844.db2.gz MZHOKWFVRULYSM-XXQBJQNUSA-N -1 0 300.383 3.879 50 30 DHEARM CC(C)c1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1 ZINC000100642429 563597559 /nfs/dbraw/zinc/59/75/59/563597559.db2.gz IUIISIIJPOCLKZ-WJDWOHSUSA-N -1 0 307.349 3.908 50 30 DHEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)[C@@H]1CC=CCC1 ZINC000103513053 563668987 /nfs/dbraw/zinc/66/89/87/563668987.db2.gz GHFGBSGSVOYXJT-UKRRQHHQSA-N -1 0 306.365 3.724 50 30 DHEARM C=CCc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)[n-]n2c1=O ZINC000008992631 563836020 /nfs/dbraw/zinc/83/60/20/563836020.db2.gz KBPMVCVJWKMQDJ-UHFFFAOYSA-N -1 0 313.788 3.688 50 30 DHEARM C=CC[C@H]1c2cccc(C(=O)[O-])c2C(=O)N1c1ccc(F)cc1 ZINC000000209376 563840423 /nfs/dbraw/zinc/84/04/23/563840423.db2.gz ZJSSRSPXIHWELZ-HNNXBMFYSA-N -1 0 311.312 3.802 50 30 DHEARM CCc1ccc(/C=C/C(=O)c2ccc(O[C@@H](C)C(=O)[O-])cc2)cc1 ZINC000006649456 563892217 /nfs/dbraw/zinc/89/22/17/563892217.db2.gz DGAXHWAWLJCYHO-CZAWJFPGSA-N -1 0 324.376 3.997 50 30 DHEARM N#C[C@@H](NC(=O)CC(F)(F)F)c1ccc(Cl)c(Cl)c1 ZINC000068454545 563951142 /nfs/dbraw/zinc/95/11/42/563951142.db2.gz RFSTWZUBAQGQPC-SECBINFHSA-N -1 0 311.090 3.627 50 30 DHEARM COCc1ccccc1C([O-])=C(C#N)c1nc2ccccc2s1 ZINC000041498553 563956406 /nfs/dbraw/zinc/95/64/06/563956406.db2.gz UDWSJWLPAKOJLG-CQSZACIVSA-N -1 0 322.389 3.933 50 30 DHEARM Cc1cccc(N=Cc2cc([N+](=O)[O-])c3ccccc3c2[O-])n1 ZINC000252680011 1017280857 /nfs/dbraw/zinc/28/08/57/1017280857.db2.gz UQOBWQJIAKUMEA-UHFFFAOYSA-N -1 0 307.309 3.908 50 30 DHEARM CCC(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccccc1 ZINC000023549973 1020924955 /nfs/dbraw/zinc/92/49/55/1020924955.db2.gz SNXBQVUGJKSRHZ-KGENOOAVSA-N -1 0 316.368 3.732 50 30 DHEARM O=C([O-])c1ccc(/C=C2\C(=O)c3ccccc3OC23CCC3)cc1 ZINC000221842027 1026102351 /nfs/dbraw/zinc/10/23/51/1026102351.db2.gz FLYJAQNLVKXGEW-FOWTUZBSSA-N -1 0 320.344 3.966 50 30 DHEARM Cc1ccc(O)c2c1[C@H](C)/C(=C\c1ccc(C(=O)[O-])cc1)C2=O ZINC000010109647 1028557454 /nfs/dbraw/zinc/55/74/54/1028557454.db2.gz KFCPVRQJJLIMFU-ZECSTPGPSA-N -1 0 308.333 3.782 50 30 DHEARM [O-]c1c(Cl)cc(Cl)cc1CN=Nc1nccnc1Cl ZINC000003965814 181059404 /nfs/dbraw/zinc/05/94/04/181059404.db2.gz LMOYCULUBBQBMR-YAXRCOADSA-N -1 0 317.563 3.588 50 30 DHEARM O=C(C=C(NCc1ccccc1)C(F)(F)F)c1ccccc1[O-] ZINC000004955170 181178982 /nfs/dbraw/zinc/17/89/82/181178982.db2.gz IRQHZWBCAVELBI-YBEGLDIGSA-N -1 0 321.298 3.811 50 30 DHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2C)c1 ZINC000006056315 181309172 /nfs/dbraw/zinc/30/91/72/181309172.db2.gz FDUZVAGWTPWIMZ-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM O=C([O-])c1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1 ZINC000006471891 181343573 /nfs/dbraw/zinc/34/35/73/181343573.db2.gz UGEFSQPMSNAWGK-XCVCLJGOSA-N -1 0 318.275 3.882 50 30 DHEARM N#Cc1ccc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)cc1 ZINC000006530291 181351159 /nfs/dbraw/zinc/35/11/59/181351159.db2.gz CLRKAPUCARTOIT-MDZDMXLPSA-N -1 0 300.317 3.975 50 30 DHEARM C=CCN(Cc1cccs1)Cc1nc(=O)c2sccc2[n-]1 ZINC000019540566 518791394 /nfs/dbraw/zinc/79/13/94/518791394.db2.gz CQOSQORZXLIPGE-UHFFFAOYSA-N -1 0 317.439 3.647 50 30 DHEARM CCCCCCCCCCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-] ZINC000002742125 520020483 /nfs/dbraw/zinc/02/04/83/520020483.db2.gz SFCPYHBOKROMKK-HZPDHXFCSA-N -1 0 309.450 3.910 50 30 DHEARM [O-]/N=C/c1c2c(cc(Br)c1O)oc1c2CCCC1 ZINC000000201763 563230540 /nfs/dbraw/zinc/23/05/40/563230540.db2.gz QBOZQSQRHBUPNU-GIDUJCDVSA-N -1 0 310.147 3.588 50 30 DHEARM Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccccc1O ZINC000001248984 563280619 /nfs/dbraw/zinc/28/06/19/563280619.db2.gz YJHTWZDUHSYJBU-LICLKQGHSA-N -1 0 310.382 3.504 50 30 DHEARM C/C(=N\[O-])c1c(OCc2ccccc2)ccc2c(C)cc(=O)oc21 ZINC000000485602 563887223 /nfs/dbraw/zinc/88/72/23/563887223.db2.gz XQSFXTUFJWPODB-DEDYPNTBSA-N -1 0 323.348 3.879 50 30 biogenic DHEARM Cn1cc(C([O-])=C(C#N)c2nc3ccccc3o2)c2ccccc21 ZINC000054734637 563918928 /nfs/dbraw/zinc/91/89/28/563918928.db2.gz RDRJVQZLXRRMLG-CYBMUJFWSA-N -1 0 315.332 3.810 50 30 DHEARM CCC(CC)S(=O)(=O)[N-]C(=O)Cc1ccc2c(c1)CCCC2 ZINC000073838216 563960480 /nfs/dbraw/zinc/96/04/80/563960480.db2.gz XXOGSGRBZIJHDN-UHFFFAOYSA-N -1 0 323.458 3.583 50 30 DHEARM [O-]/N=C(C(=N\O)/c1ccccc1)\c1ccc(Br)cc1 ZINC000107453877 568421571 /nfs/dbraw/zinc/42/15/71/568421571.db2.gz JJIYQQCMFPTRDH-FEUFJANWSA-N -1 0 319.158 3.506 50 30 DHEARM Cc1ccc(NN=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000885727984 1025383649 /nfs/dbraw/zinc/38/36/49/1025383649.db2.gz LSKIPDCOWODHKA-UHFFFAOYSA-N -1 0 305.721 3.708 50 30 DHEARM Cc1c(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)cc(C#N)n1C ZINC000008320934 1028103423 /nfs/dbraw/zinc/10/34/23/1028103423.db2.gz UIHUHHYXSRYQPE-BQYQJAHWSA-N -1 0 317.348 3.622 50 30 DHEARM O=C1c2ccccc2SC/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000096792537 185388604 /nfs/dbraw/zinc/38/86/04/185388604.db2.gz XCFPYRDZIBBPMD-XFFZJAGNSA-N -1 0 313.334 3.672 50 30 DHEARM C[C@H](NC(=O)C(C#N)=C([O-])c1ccc(F)cc1)c1ccccc1 ZINC000082072084 192353825 /nfs/dbraw/zinc/35/38/25/192353825.db2.gz XSBQMPVDPUKVLI-BLLLJJGKSA-N -1 0 310.328 3.866 50 30 DHEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(F)c2)cc1 ZINC000006556822 181354103 /nfs/dbraw/zinc/35/41/03/181354103.db2.gz PTJWEWBHXVTXKB-VCHYOVAHSA-N -1 0 312.373 3.937 50 30 DHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/N=C2/C[C@@H](c3ccccc3)N=N2)c1 ZINC000015856283 182021834 /nfs/dbraw/zinc/02/18/34/182021834.db2.gz OBQPOCLELMOPJG-QFMDIYGRSA-N -1 0 323.312 3.630 50 30 DHEARM CCCCCCCCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000097941805 257253112 /nfs/dbraw/zinc/25/31/12/257253112.db2.gz SFCPYHBOKROMKK-CVEARBPZSA-N -1 0 309.450 3.910 50 30 DHEARM CC[C@@H](C(C)C)S(=O)(=O)[N-]C(=O)[C@@H](C)c1cccs1 ZINC000095399609 521894392 /nfs/dbraw/zinc/89/43/92/521894392.db2.gz XBPSAWKXHVIZKA-JQWIXIFHSA-N -1 0 303.449 3.573 50 30 DHEARM Cc1csc(C(C#N)=C([O-])c2cc(Cl)cc([N+](=O)[O-])c2)n1 ZINC000077865206 563807414 /nfs/dbraw/zinc/80/74/14/563807414.db2.gz OZBQZWBXEXCLBL-LLVKDONJSA-N -1 0 321.745 3.503 50 30 DHEARM C[C@@H](C1CC1)N(CCC#N)C(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000073384262 563602815 /nfs/dbraw/zinc/60/28/15/563602815.db2.gz HHMSLCBQVLKYRN-JTQLQIEISA-N -1 0 315.398 3.645 50 30 DHEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)c1ccoc1C ZINC000103503100 563668849 /nfs/dbraw/zinc/66/88/49/563668849.db2.gz RSRRWQCXEFYCDM-AWEZNQCLSA-N -1 0 306.321 3.583 50 30 DHEARM C=CCOc1ccc(C=C2SC(=S)NC2=O)cc1OC ZINC000002911466 563723125 /nfs/dbraw/zinc/72/31/25/563723125.db2.gz GYQWMQHQNWAKJF-XYOKQWHBSA-N -1 0 307.396 3.589 50 30 DHEARM Cc1oc(CSc2nc(C)c(C)c(C)c2C#N)cc1C(=O)[O-] ZINC000012533570 563798593 /nfs/dbraw/zinc/79/85/93/563798593.db2.gz JXUICNQMWWWXGN-UHFFFAOYSA-N -1 0 316.382 3.770 50 30 DHEARM C#C[C@](C)(CC)OC([O-])=NC(=O)c1c(Cl)cccc1Cl ZINC000002161440 563841948 /nfs/dbraw/zinc/84/19/48/563841948.db2.gz USADHUGERSGTMM-CQSZACIVSA-N -1 0 314.168 3.662 50 30 DHEARM CCSc1ccc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)cn1 ZINC000076100126 563912536 /nfs/dbraw/zinc/91/25/36/563912536.db2.gz HOLCVHMQTHGAEM-LBPRGKRZSA-N -1 0 322.393 3.560 50 30 DHEARM CN(C)c1ccc(C=Nc2ccc(C(=O)[O-])cc2Cl)cc1 ZINC000252680307 1017288359 /nfs/dbraw/zinc/28/83/59/1017288359.db2.gz YVPOALPNXNRQPE-UHFFFAOYSA-N -1 0 302.761 3.855 50 30 DHEARM Cc1cc(/C=C2\C[C@H](C(=O)[O-])c3ccccc3C2=O)ccc1C#N ZINC000606442561 1019541624 /nfs/dbraw/zinc/54/16/24/1019541624.db2.gz ACKBVGPVHYHKSQ-DWCFMXGVSA-N -1 0 317.344 3.705 50 30 DHEARM CC(=CCC1=C(C)CCCC1(C)C)N=Nc1nnc(C)c(=O)[n-]1 ZINC000606443770 1019544301 /nfs/dbraw/zinc/54/43/01/1019544301.db2.gz BWGOXGQHUJTSGY-QTCLCQBJSA-N -1 0 315.421 3.756 50 30 DHEARM N#CCCn1cc(/C=C/C(=O)[O-])c(-c2cccc3ccccc32)n1 ZINC000012541689 1029322722 /nfs/dbraw/zinc/32/27/22/1029322722.db2.gz TZEVUSGKZQZTCQ-MDZDMXLPSA-N -1 0 317.348 3.715 50 30 DHEARM O=C([O-])CCNC(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000082108705 192356889 /nfs/dbraw/zinc/35/68/89/192356889.db2.gz ZOZVOAMCHLZSGI-UHFFFAOYSA-N -1 0 320.348 3.681 50 30 DHEARM C=CCn1c(=O)c2c([n-]c1=S)sc1c2CC(C)(C)SC1 ZINC000004903451 181170734 /nfs/dbraw/zinc/17/07/34/181170734.db2.gz DQEOQSBPCYVHDV-UHFFFAOYSA-N -1 0 324.496 3.874 50 30 DHEARM CCOc1ccc(C(=O)/C=C\c2cc(C(=O)[O-])cs2)cc1 ZINC000222323531 201608620 /nfs/dbraw/zinc/60/86/20/201608620.db2.gz DEWUZGIHDHNEDU-FPLPWBNLSA-N -1 0 302.351 3.741 50 30 DHEARM CCCCCCCCCCCCS(=O)(=O)CCC(=O)[O-] ZINC000017527780 182084776 /nfs/dbraw/zinc/08/47/76/182084776.db2.gz BYSJGTIFJVSZIG-UHFFFAOYSA-N -1 0 306.468 3.797 50 30 DHEARM Cc1c(C([O-])=C(C#N)c2nc3ccccc3o2)cccc1[N+](=O)[O-] ZINC000041545211 183201880 /nfs/dbraw/zinc/20/18/80/183201880.db2.gz JQULBRKEIDNJOA-LBPRGKRZSA-N -1 0 321.292 3.535 50 30 DHEARM N#CC(C(=O)c1ccc(C(F)(F)F)cc1)=C([O-])c1cccs1 ZINC000103503168 256576157 /nfs/dbraw/zinc/57/61/57/256576157.db2.gz OFOFSSKBQAIDDO-LLVKDONJSA-N -1 0 323.295 3.972 50 30 DHEARM C=C[C@@H](CC(=O)[N-]S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000095443007 257272204 /nfs/dbraw/zinc/27/22/04/257272204.db2.gz WIXLFPQZUIJZKG-AWEZNQCLSA-N -1 0 315.394 3.692 50 30 DHEARM Cc1cc(C)nc([N-]N=C2c3cc(C(C)C)ccc3NC2=O)n1 ZINC000007891206 262536537 /nfs/dbraw/zinc/53/65/37/262536537.db2.gz QCVBNIIVLPVFKB-UHFFFAOYSA-N -1 0 309.373 3.635 50 30 DHEARM O=C([O-])CSc1ccc(C(=O)/C=C/c2ccccc2)cc1F ZINC000013012632 331536870 /nfs/dbraw/zinc/53/68/70/331536870.db2.gz DPNCIXLTSPPMPH-SOFGYWHQSA-N -1 0 316.353 3.899 50 30 DHEARM CCCCS(=O)(=O)[N-]C(=O)Cc1coc2c1ccc(C)c2C ZINC000040129938 520922182 /nfs/dbraw/zinc/92/21/82/520922182.db2.gz QDFVERXNJMOJTM-UHFFFAOYSA-N -1 0 323.414 3.679 50 30 DHEARM C=CCn1c2nc(-c3ccc(F)cc3)[nH]c(=O)c2sc1=S ZINC000000109348 563570298 /nfs/dbraw/zinc/57/02/98/563570298.db2.gz RSUGJJOLFRGRDE-UHFFFAOYSA-N -1 0 319.386 3.508 50 30 DHEARM CCc1cccc(C)c1N=Cc1c([O-])c2ccccc2oc1=O ZINC000100469785 563594098 /nfs/dbraw/zinc/59/40/98/563594098.db2.gz MCDYHYXKKVCMIW-PTNGSMBKSA-N -1 0 307.349 3.655 50 30 DHEARM CCCOc1cccc(C([O-])=C(C#N)C(=O)c2ccoc2C)c1 ZINC000103307582 563667127 /nfs/dbraw/zinc/66/71/27/563667127.db2.gz IZXOMEXHXGZDHS-INIZCTEOSA-N -1 0 311.337 3.582 50 30 DHEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)C[C@H]1C=CCC1 ZINC000103513079 563668878 /nfs/dbraw/zinc/66/88/78/563668878.db2.gz SOMSBBKBOVSHJQ-DZGCQCFKSA-N -1 0 306.365 3.724 50 30 DHEARM COc1ccsc1C([O-])=C(C#N)c1ccc2ccccc2n1 ZINC000096404573 563936691 /nfs/dbraw/zinc/93/66/91/563936691.db2.gz ZTWRNNLPXYPBSK-GFCCVEGCSA-N -1 0 308.362 3.795 50 30 DHEARM COc1cc2c(cc1/C=C/C(=O)c1ccc(O)cc1)O[C@H](C)C2 ZINC000014185592 1022300251 /nfs/dbraw/zinc/30/02/51/1022300251.db2.gz BGHFZLHUTFHYCL-FZKGZDJFSA-N -1 0 310.349 3.620 50 30 DHEARM O=C([N-]S(=O)(=O)c1ccsc1)[C@H](c1ccccc1)C1CC1 ZINC000095451864 185369226 /nfs/dbraw/zinc/36/92/26/185369226.db2.gz DKIFYZCWHJGFKG-CQSZACIVSA-N -1 0 321.423 3.587 50 30 DHEARM C=CCn1c(=O)c2c(-c3ccc(C)o3)csc2[n-]c1=S ZINC000004095358 181072759 /nfs/dbraw/zinc/07/27/59/181072759.db2.gz POCJUFFRQYOWGM-UHFFFAOYSA-N -1 0 304.396 3.875 50 30 DHEARM COc1cc([O-])c(C(=O)/C=C/c2ccccc2Cl)c(OC)c1 ZINC000004100773 181073382 /nfs/dbraw/zinc/07/33/82/181073382.db2.gz YZXFAXZRQRCABV-BQYQJAHWSA-N -1 0 318.756 3.959 50 30 DHEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(F)c(Cl)c1 ZINC000004384877 181104953 /nfs/dbraw/zinc/10/49/53/181104953.db2.gz NMCRTWTVKQVHLG-FLIBITNWSA-N -1 0 317.703 3.577 50 30 DHEARM N#CC(C#N)[C@@H](c1c(=O)[nH][n-]c1-c1ccccc1)c1ccccc1 ZINC000004730235 181143575 /nfs/dbraw/zinc/14/35/75/181143575.db2.gz GRWPLOIWYHFJHB-INIZCTEOSA-N -1 0 314.348 3.578 50 30 DHEARM CCc1ccc(O)c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000015134283 181990390 /nfs/dbraw/zinc/99/03/90/181990390.db2.gz VKKDNHBQYHQJQZ-CAOOACKPSA-N -1 0 320.732 3.972 50 30 DHEARM COc1ccc(-c2nc(-c3cccc(C)c3)[n-]c(=O)c2C#N)cc1 ZINC000015986871 182027995 /nfs/dbraw/zinc/02/79/95/182027995.db2.gz RGIGGGHDVYENGV-UHFFFAOYSA-N -1 0 317.348 3.705 50 30 DHEARM Cc1cc(N=NC(C)c2ccccc2)nc(-c2ccccc2[O-])n1 ZINC000015962474 182026739 /nfs/dbraw/zinc/02/67/39/182026739.db2.gz IFHWVZBKKYBLBP-HYARGMPZSA-N -1 0 318.380 3.994 50 30 DHEARM O=C1c2ccccc2SC/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000041106824 183165996 /nfs/dbraw/zinc/16/59/96/183165996.db2.gz XCFPYRDZIBBPMD-YRNVUSSQSA-N -1 0 313.334 3.672 50 30 DHEARM CCc1ccc(C([O-])=C(C#N)C(=O)NCc2ccccc2)cc1 ZINC000058284092 184100195 /nfs/dbraw/zinc/10/01/95/184100195.db2.gz HTHPTCYEXKYNQQ-QGZVFWFLSA-N -1 0 306.365 3.728 50 30 DHEARM CC[C@H](C(C)C)S(=O)(=O)[N-]C(=O)[C@H](C)c1cccs1 ZINC000095399612 523817570 /nfs/dbraw/zinc/81/75/70/523817570.db2.gz XBPSAWKXHVIZKA-ZYHUDNBSSA-N -1 0 303.449 3.573 50 30 DHEARM Cc1cc(NN=Cc2cc([N+](=O)[O-])ccc2[O-])nc2ccccc12 ZINC000036168910 525042510 /nfs/dbraw/zinc/04/25/10/525042510.db2.gz RTNKOEYFZSTPKM-VCHYOVAHSA-N -1 0 322.324 3.603 50 30 DHEARM Cc1cc([N+](=O)[O-])cc(/C=N/c2cc(Cl)ccc2O)c1[O-] ZINC000035415728 525556367 /nfs/dbraw/zinc/55/63/67/525556367.db2.gz FFXXALDRLBMVLO-FRKPEAEDSA-N -1 0 306.705 3.718 50 30 DHEARM Cc1ccccc1NN=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000038186347 563460253 /nfs/dbraw/zinc/46/02/53/563460253.db2.gz YECOQDJKWCEXPW-LZYBPNLTSA-N -1 0 305.721 3.708 50 30 DHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/N=C2\C[C@H](c3ccccc3)N=N2)c1 ZINC000100821776 563553889 /nfs/dbraw/zinc/55/38/89/563553889.db2.gz OBQPOCLELMOPJG-YNZPVUCOSA-N -1 0 323.312 3.630 50 30 DHEARM Cc1ccc([C@@H]2C[C@@H]2C(=O)C(C#N)=C([O-])c2ccccc2)s1 ZINC000100684121 563598760 /nfs/dbraw/zinc/59/87/60/563598760.db2.gz IDJNJEROSUXVJU-ILXRZTDVSA-N -1 0 309.390 3.752 50 30 DHEARM COc1cc(/C=N/c2ccccc2)cc(Br)c1O ZINC000000436442 563614609 /nfs/dbraw/zinc/61/46/09/563614609.db2.gz NEIGLGLJHZQOAD-CXUHLZMHSA-N -1 0 306.159 3.914 50 30 DHEARM O=C1/C(=N/[O-])c2ccccc2N1Cc1cccc2ccccc21 ZINC000102454705 563659793 /nfs/dbraw/zinc/65/97/93/563659793.db2.gz RPLTWBVMGUMCLS-CZIZESTLSA-N -1 0 302.333 3.565 50 30 DHEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)C[C@@H]1C=CCC1 ZINC000103513081 563668786 /nfs/dbraw/zinc/66/87/86/563668786.db2.gz SOMSBBKBOVSHJQ-HIFRSBDPSA-N -1 0 306.365 3.724 50 30 DHEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)c1ccoc1C ZINC000103503103 563668842 /nfs/dbraw/zinc/66/88/42/563668842.db2.gz RSRRWQCXEFYCDM-CQSZACIVSA-N -1 0 306.321 3.583 50 30 DHEARM N#Cc1cc2c(nc1S[C@@H](C(=O)[O-])c1ccccc1)CCCC2 ZINC000000809359 563718301 /nfs/dbraw/zinc/71/83/01/563718301.db2.gz PYRDHYMEBIYLBW-MRXNPFEDSA-N -1 0 324.405 3.750 50 30 DHEARM C=C(C)Cn1c(=O)c2c([n-]c1=S)sc1c2CC(C)(C)OC1 ZINC000000477620 563840644 /nfs/dbraw/zinc/84/06/44/563840644.db2.gz VZHRWHXRLYMCIC-UHFFFAOYSA-N -1 0 322.455 3.548 50 30 DHEARM Cc1ncsc1C([O-])=C(C#N)c1nc2cc(F)ccc2s1 ZINC000095404959 185355398 /nfs/dbraw/zinc/35/53/98/185355398.db2.gz VRJPNNOHBDOYOW-SECBINFHSA-N -1 0 317.370 3.690 50 30 DHEARM C=CCC(CC=C)C(=O)[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000095412314 185357822 /nfs/dbraw/zinc/35/78/22/185357822.db2.gz VXFZDOOKCCQQEE-UHFFFAOYSA-N -1 0 313.806 3.754 50 30 DHEARM O=[N+]([O-])c1cccc(/C=N/c2ccccc2N2CCCC2)c1[O-] ZINC000002223813 180915736 /nfs/dbraw/zinc/91/57/36/180915736.db2.gz UKYZMHUOTBGLRD-LDADJPATSA-N -1 0 311.341 3.651 50 30 DHEARM O=C([O-])c1ccccc1NC1=CC(=O)C[C@@H](c2ccccc2)C1 ZINC000004422149 181109044 /nfs/dbraw/zinc/10/90/44/181109044.db2.gz NCVFABTXZKQGEB-AWEZNQCLSA-N -1 0 307.349 3.827 50 30 DHEARM O=C(/C=C/c1ccc2c(c1)OCCO2)c1cc(Cl)ccc1[O-] ZINC000004772612 181150662 /nfs/dbraw/zinc/15/06/62/181150662.db2.gz RQLWGHAOKXBXSC-DAFODLJHSA-N -1 0 316.740 3.713 50 30 biogenic DHEARM N#CC(C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1)=C([O-])c1ccco1 ZINC000106758350 256582595 /nfs/dbraw/zinc/58/25/95/256582595.db2.gz ODZLVQHAXYFAHO-RDBSUJKOSA-N -1 0 313.740 3.628 50 30 DHEARM Cc1ccc(CC(=O)[N-]S(=O)(=O)c2cccc(C(C)C)c2)o1 ZINC000095460284 257272090 /nfs/dbraw/zinc/27/20/90/257272090.db2.gz SXKTUOBNTAYVDX-UHFFFAOYSA-N -1 0 321.398 3.599 50 30 DHEARM O=C([O-])c1ccc(/C=C2/CCOc3ccc(F)cc3C2=O)cc1 ZINC000096988684 257261144 /nfs/dbraw/zinc/26/11/44/257261144.db2.gz ZLNRBXRWSYBYPR-LCYFTJDESA-N -1 0 312.296 3.573 50 30 DHEARM COc1cc(C(=O)Nc2ccccc2[S-])cc(OC)c1OC ZINC000036104590 521923214 /nfs/dbraw/zinc/92/32/14/521923214.db2.gz PNCCPHJWFLPUBR-UHFFFAOYSA-N -1 0 319.382 3.637 50 30 DHEARM CCc1ccc(O)c(/N=C/c2cc([N+](=O)[O-])cc(C)c2[O-])c1 ZINC000002056882 563299223 /nfs/dbraw/zinc/29/92/23/563299223.db2.gz AXWHJWHLECSMBT-RQZCQDPDSA-N -1 0 300.314 3.627 50 30 DHEARM Cc1cc([N+](=O)[O-])ccc1C([O-])=C(C#N)c1nc2ccccc2o1 ZINC000071892423 563321272 /nfs/dbraw/zinc/32/12/72/563321272.db2.gz ZEQUFUVLBSQVON-ZDUSSCGKSA-N -1 0 321.292 3.535 50 30 DHEARM Cc1ccc([C@@H]2C[C@H]2C(=O)C(C#N)=C([O-])c2ccccc2)s1 ZINC000247824069 563545077 /nfs/dbraw/zinc/54/50/77/563545077.db2.gz IDJNJEROSUXVJU-RBSFLKMASA-N -1 0 309.390 3.752 50 30 DHEARM Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)[O-] ZINC000000005423 563572908 /nfs/dbraw/zinc/57/29/08/563572908.db2.gz BQSJTQLCZDPROO-UHFFFAOYSA-N -1 0 316.382 3.723 50 30 fda DHEARM CCSc1ccc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)cn1 ZINC000076100125 563912589 /nfs/dbraw/zinc/91/25/89/563912589.db2.gz HOLCVHMQTHGAEM-GFCCVEGCSA-N -1 0 322.393 3.560 50 30 DHEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(O)c2)c1 ZINC000001257288 563913988 /nfs/dbraw/zinc/91/39/88/563913988.db2.gz UASGGCJGKRZJPF-LICLKQGHSA-N -1 0 310.382 3.504 50 30 DHEARM CCCCCCCCCCNC=C1SC(=S)NC1=O ZINC000109875760 568412991 /nfs/dbraw/zinc/41/29/91/568412991.db2.gz CQFJNXCTEMKBOW-VAWYXSNFSA-N -1 0 300.493 3.706 50 30 DHEARM N#CC(C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1)=C([O-])c1ccco1 ZINC000106758347 1023380232 /nfs/dbraw/zinc/38/02/32/1023380232.db2.gz ODZLVQHAXYFAHO-MCIONIFRSA-N -1 0 313.740 3.628 50 30 DHEARM COc1ccc2c(c1)CC/C(=C\c1ccc(C(=O)[O-])cc1)C2=O ZINC000096792350 185388375 /nfs/dbraw/zinc/38/83/75/185388375.db2.gz QNAOMUKEAZTTLS-XNTDXEJSSA-N -1 0 308.333 3.606 50 30 DHEARM COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2[O-])cc1OC ZINC000004252510 181088807 /nfs/dbraw/zinc/08/88/07/181088807.db2.gz SEXLWJRBWGLPOV-ZZXKWVIFSA-N -1 0 318.756 3.959 50 30 DHEARM COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2[O-])c(OC)c1 ZINC000005025562 181192075 /nfs/dbraw/zinc/19/20/75/181192075.db2.gz KQFDMWNAJYELBV-QPJJXVBHSA-N -1 0 318.756 3.959 50 30 biogenic DHEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2O)cc1 ZINC000005968895 181301930 /nfs/dbraw/zinc/30/19/30/181301930.db2.gz JKFQQKYUOPATSW-LICLKQGHSA-N -1 0 310.382 3.504 50 30 DHEARM Oc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000005996692 181304077 /nfs/dbraw/zinc/30/40/77/181304077.db2.gz XVHTUTGHTNCYEV-MHWRWJLKSA-N -1 0 302.403 3.576 50 30 DHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1Cl ZINC000013125336 181831072 /nfs/dbraw/zinc/83/10/72/181831072.db2.gz QSGOQNTULYSTTD-CYVLTUHYSA-N -1 0 312.760 3.531 50 30 DHEARM Cc1ccc(/N=C/c2cc([N+](=O)[O-])c3ccccc3c2[O-])nc1 ZINC000020828705 182248827 /nfs/dbraw/zinc/24/88/27/182248827.db2.gz YRAKIUMASYAQPF-VXLYETTFSA-N -1 0 307.309 3.908 50 30 DHEARM N#Cc1ccc(/C=C(/CC(=O)[O-])c2nc3ccccc3o2)cc1 ZINC000025126315 182402363 /nfs/dbraw/zinc/40/23/63/182402363.db2.gz DHBXPDYWXZTQGP-ZROIWOOFSA-N -1 0 304.305 3.715 50 30 DHEARM CCc1ccc(/C=C\C(=O)c2ccc(O[C@@H](C)C(=O)[O-])cc2)cc1 ZINC000033469737 523873178 /nfs/dbraw/zinc/87/31/78/523873178.db2.gz DGAXHWAWLJCYHO-MQJVFOOVSA-N -1 0 324.376 3.997 50 30 DHEARM CC[C@@H](C(=O)[N-]S(=O)(=O)c1cccs1)c1ccccc1 ZINC000048427137 563451948 /nfs/dbraw/zinc/45/19/48/563451948.db2.gz SBJPBYCPGLDOLK-GFCCVEGCSA-N -1 0 309.412 3.587 50 30 DHEARM Cc1csc(C(C#N)=C([O-])c2csc(-c3ccoc3)n2)n1 ZINC000071888602 563293250 /nfs/dbraw/zinc/29/32/50/563293250.db2.gz ITHLYVASAUBGQT-SNVBAGLBSA-N -1 0 315.379 3.658 50 30 DHEARM CC(C)c1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc1 ZINC000008227965 563345393 /nfs/dbraw/zinc/34/53/93/563345393.db2.gz XJVXNGVUHJTNIU-REZTVBANSA-N -1 0 314.336 3.965 50 30 DHEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2ccc(C)c(F)c2)s1 ZINC000100871586 563645828 /nfs/dbraw/zinc/64/58/28/563645828.db2.gz ADCJCEYXYMHWNI-LBPRGKRZSA-N -1 0 301.342 3.709 50 30 DHEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)[C@H]1CC=CCC1 ZINC000103513048 563668773 /nfs/dbraw/zinc/66/87/73/563668773.db2.gz GHFGBSGSVOYXJT-DZGCQCFKSA-N -1 0 306.365 3.724 50 30 DHEARM COc1ccc(-c2cc(-c3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000008648203 563927551 /nfs/dbraw/zinc/92/75/51/563927551.db2.gz KASNPOYHLFNPSI-UHFFFAOYSA-N -1 0 302.333 3.589 50 30 DHEARM N#Cc1ccsc1C(=O)Nc1cc(Cl)cc(Cl)c1[O-] ZINC000095983102 563933980 /nfs/dbraw/zinc/93/39/80/563933980.db2.gz JLJPGOOOXJQJEZ-UHFFFAOYSA-N -1 0 313.165 3.884 50 30 DHEARM O=C([O-])c1ccc(/C=C2\CSc3c(F)cccc3C2=O)cc1 ZINC000013012136 604678395 /nfs/dbraw/zinc/67/83/95/604678395.db2.gz GVCJKOHKNHMYQD-XYOKQWHBSA-N -1 0 314.337 3.896 50 30 DHEARM C=CCC(CC=C)C(=O)[N-]S(=O)(=O)c1cc(C)sc1C ZINC000095412320 185357766 /nfs/dbraw/zinc/35/77/66/185357766.db2.gz OBXSGBHQNJIJMC-UHFFFAOYSA-N -1 0 313.444 3.779 50 30 DHEARM C=CCn1c(=O)c2c(-c3ccccc3)csc2[n-]c1=S ZINC000004032154 181065066 /nfs/dbraw/zinc/06/50/66/181065066.db2.gz WRHGDDZSSQCHFZ-UHFFFAOYSA-N -1 0 300.408 3.974 50 30 DHEARM O=C([O-])c1cc(Br)ccc1NN=Cc1ccccc1 ZINC000004350628 181101026 /nfs/dbraw/zinc/10/10/26/181101026.db2.gz QRVAGAJLAWMKSP-CXUHLZMHSA-N -1 0 319.158 3.593 50 30 DHEARM COc1ccc(-c2cc(-c3cccs3)[n-]c(=O)c2C#N)cc1 ZINC000004741883 181146159 /nfs/dbraw/zinc/14/61/59/181146159.db2.gz CLROQEXHVBQCSJ-UHFFFAOYSA-N -1 0 308.362 3.651 50 30 DHEARM O=C(C=Cc1ccccc1)C=C([O-])c1cc(Cl)ccc1O ZINC000004919125 181172972 /nfs/dbraw/zinc/17/29/72/181172972.db2.gz VRAXEZHPLYOLSF-SOFGYWHQSA-N -1 0 300.741 3.901 50 30 DHEARM CC(C=Nn1c(=S)[n-]nc1-c1ccccn1)=Cc1ccccc1 ZINC000005789133 181284422 /nfs/dbraw/zinc/28/44/22/181284422.db2.gz AHVPKPLOXULYMX-SZFRVYISSA-N -1 0 321.409 3.940 50 30 DHEARM CCC(=O)c1ccc([O-])c(NC(=O)c2cccc(F)c2F)c1 ZINC000328596733 257265292 /nfs/dbraw/zinc/26/52/92/257265292.db2.gz WGERHOQMCCTQQK-UHFFFAOYSA-N -1 0 305.280 3.899 50 30 DHEARM [O-]/N=C/c1cc(Br)ccc1OCc1cccc(F)c1 ZINC000100891182 563554036 /nfs/dbraw/zinc/55/40/36/563554036.db2.gz WZBDSVGCZKXTRH-CAOOACKPSA-N -1 0 324.149 3.975 50 30 DHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(C)cc2)cc1 ZINC000001246216 563280133 /nfs/dbraw/zinc/28/01/33/563280133.db2.gz AROZNJWMQROWNO-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM COc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000001253916 563280594 /nfs/dbraw/zinc/28/05/94/563280594.db2.gz OKWSNOMJJHBXTR-GZTJUZNOSA-N -1 0 316.430 3.879 50 30 DHEARM NC(=O)c1cccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000013130603 563378805 /nfs/dbraw/zinc/37/88/05/563378805.db2.gz RRSJFCZUAOKWEF-CNHKJKLMSA-N -1 0 309.152 3.549 50 30 DHEARM O=C(/C=C/c1c(Cl)cccc1Cl)c1ccccc(=O)c1O ZINC000096317121 563536596 /nfs/dbraw/zinc/53/65/96/563536596.db2.gz BCNCPIFFTXXGRR-CMDGGOBGSA-N -1 0 321.159 3.955 50 30 DHEARM O=C1/C(=N\[O-])c2ccccc2N1Cc1c(Cl)cccc1Cl ZINC000100165685 563546958 /nfs/dbraw/zinc/54/69/58/563546958.db2.gz GDGXEHCXRSIZCT-JXAWBTAJSA-N -1 0 321.163 3.719 50 30 DHEARM O=C([O-])c1ccc(O)c(/C=N/c2ccc(Br)cc2)c1 ZINC000000226590 563579965 /nfs/dbraw/zinc/57/99/65/563579965.db2.gz YPLZYMNTJKVJOO-LZYBPNLTSA-N -1 0 320.142 3.604 50 30 DHEARM C=CCOc1ccc(COc2ccc(CC(=O)[O-])cc2C)cc1 ZINC000002546351 563614301 /nfs/dbraw/zinc/61/43/01/563614301.db2.gz NKDPJBRAPOFDMO-UHFFFAOYSA-N -1 0 312.365 3.766 50 30 DHEARM O=C(C=C([O-])c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000101355157 563655075 /nfs/dbraw/zinc/65/50/75/563655075.db2.gz ZKBZEIRIAJSKRY-DHDCSXOGSA-N -1 0 319.719 3.742 50 30 DHEARM COc1cc(Cl)ccc1C([O-])=C(C#N)c1nc(C)cs1 ZINC000049416894 563701607 /nfs/dbraw/zinc/70/16/07/563701607.db2.gz CUSKIRFSASQPLF-LLVKDONJSA-N -1 0 306.774 3.604 50 30 DHEARM Cc1ccc(C(COc2ccc3oc(=O)cc(C)c3c2)=N[O-])cc1 ZINC000252628071 563919435 /nfs/dbraw/zinc/91/94/35/563919435.db2.gz SHMXCUFFAVRWIE-UHFFFAOYSA-N -1 0 323.348 3.667 50 30 DHEARM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccccc2C#N)cc1 ZINC000002543636 563938707 /nfs/dbraw/zinc/93/87/07/563938707.db2.gz QYICZKGWVKXVTD-UHFFFAOYSA-N -1 0 314.410 3.657 50 30 DHEARM CN(C)c1ccc(C=[NH+][N-]c2ccc(Cl)c(C(=O)[O-])c2)cc1 ZINC000004676751 181135420 /nfs/dbraw/zinc/13/54/20/181135420.db2.gz ZNSPXFWBIKERHP-VCHYOVAHSA-N -1 0 317.776 3.550 50 30 DHEARM Cc1ccc(Nc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000005009334 181189937 /nfs/dbraw/zinc/18/99/37/181189937.db2.gz ZRUVWPVHFIHWHZ-UHFFFAOYSA-N -1 0 302.337 3.773 50 30 DHEARM O=C([N-]C1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)F ZINC000005897339 181294136 /nfs/dbraw/zinc/29/41/36/181294136.db2.gz AKGABJHSJHRBPJ-UHFFFAOYSA-N -1 0 309.225 3.658 50 30 DHEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(F)c2)c1 ZINC000005981739 181303332 /nfs/dbraw/zinc/30/33/32/181303332.db2.gz QLUDEDWKMBYFDR-VCHYOVAHSA-N -1 0 312.373 3.937 50 30 DHEARM Fc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1F ZINC000005998105 181304486 /nfs/dbraw/zinc/30/44/86/181304486.db2.gz QFJCBIHIKWFPJG-GIJQJNRQSA-N -1 0 316.336 3.768 50 30 DHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1C ZINC000006556595 181354418 /nfs/dbraw/zinc/35/44/18/181354418.db2.gz PSGYFMMJGOKSOX-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM N#CC(=C([O-])c1cc2ccccc2o1)c1nc2ccccc2[nH]1 ZINC000006590515 181358858 /nfs/dbraw/zinc/35/88/58/181358858.db2.gz CGJGPTPAVYPWHG-GFCCVEGCSA-N -1 0 301.305 3.799 50 30 DHEARM N#CC(C(=O)c1ccc(C(F)(F)F)cc1)=C([O-])c1cccs1 ZINC000103503166 256576163 /nfs/dbraw/zinc/57/61/63/256576163.db2.gz OFOFSSKBQAIDDO-NSHDSACASA-N -1 0 323.295 3.972 50 30 DHEARM O=C1c2cc(Cl)ccc2O/C1=C\c1cc([O-])ccc1[N+](=O)[O-] ZINC000299738197 257256156 /nfs/dbraw/zinc/25/61/56/257256156.db2.gz ITWKCYZTRZZUMG-NSIKDUERSA-N -1 0 317.684 3.570 50 30 DHEARM CCCc1nc(C)c(C([O-])=C(C#N)c2nc3ccccc3[nH]2)s1 ZINC000048813684 521493747 /nfs/dbraw/zinc/49/37/47/521493747.db2.gz VURVJOUVFWSLAD-NSHDSACASA-N -1 0 324.409 3.770 50 30 DHEARM C=CCn1c(=O)c2cc(-c3ccccc3)sc2[n-]c1=S ZINC000003238053 563350831 /nfs/dbraw/zinc/35/08/31/563350831.db2.gz DZUWZUBZXDCWRU-UHFFFAOYSA-N -1 0 300.408 3.974 50 30 DHEARM Cc1cc(N=NCc2ccccc2)nc(-c2ccccc2[O-])n1 ZINC000013130856 563379047 /nfs/dbraw/zinc/37/90/47/563379047.db2.gz XMUSWTOMQQMHNO-XDHOZWIPSA-N -1 0 304.353 3.604 50 30 DHEARM Cc1sc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(C#N)c1C ZINC000000054608 563515369 /nfs/dbraw/zinc/51/53/69/563515369.db2.gz NTKOTCIAFAOBOY-FRKPEAEDSA-N -1 0 301.327 3.601 50 30 DHEARM Cc1ccc(/C(COc2ccc3oc(=O)cc(C)c3c2)=N/[O-])cc1 ZINC000097466838 563539213 /nfs/dbraw/zinc/53/92/13/563539213.db2.gz SHMXCUFFAVRWIE-LVZFUZTISA-N -1 0 323.348 3.667 50 30 DHEARM O=[N+]([O-])c1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c([O-])c1 ZINC000102413437 563559297 /nfs/dbraw/zinc/55/92/97/563559297.db2.gz XHOIDLDAHZQJTD-VIZOYTHASA-N -1 0 321.676 3.613 50 30 DHEARM N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)[O-] ZINC000000240291 563580198 /nfs/dbraw/zinc/58/01/98/563580198.db2.gz VLGQZPVTWBABQN-UHFFFAOYSA-N -1 0 310.378 3.674 50 30 DHEARM CCCCCCCCS(=O)(=O)CCCCCCC(=O)[O-] ZINC000100243318 563588828 /nfs/dbraw/zinc/58/88/28/563588828.db2.gz TXCMUWTZBFDUBV-UHFFFAOYSA-N -1 0 306.468 3.797 50 30 DHEARM CC(C)(C)n1cc(C([O-])=C(C#N)c2nc3ccccc3s2)cn1 ZINC000048824766 563594510 /nfs/dbraw/zinc/59/45/10/563594510.db2.gz ISNJUMKVZSCULE-LBPRGKRZSA-N -1 0 324.409 3.738 50 30 DHEARM C=CCc1c(C)nc2c(-c3ccc(OC)cc3)c(CC)[n-]n2c1=O ZINC000101328611 563654901 /nfs/dbraw/zinc/65/49/01/563654901.db2.gz PKEXHXDTBWBEFX-UHFFFAOYSA-N -1 0 323.396 3.710 50 30 DHEARM Cc1ccc(-c2noc(C(C#N)=C([O-])c3ccccc3)n2)cc1 ZINC000012699419 563812357 /nfs/dbraw/zinc/81/23/57/563812357.db2.gz JZJKHMRCWMCRSD-HNNXBMFYSA-N -1 0 303.321 3.535 50 30 DHEARM NC(=O)c1ccccc1N=Cc1cc(Cl)cc(Cl)c1[O-] ZINC000252461996 563915374 /nfs/dbraw/zinc/91/53/74/563915374.db2.gz OZYUEHIJLXKFLN-UHFFFAOYSA-N -1 0 309.152 3.549 50 30 DHEARM C=CCSc1ccccc1[N-]S(=O)(=O)c1cccs1 ZINC000007709643 563918020 /nfs/dbraw/zinc/91/80/20/563918020.db2.gz OOYMXQDPUWWBAI-UHFFFAOYSA-N -1 0 311.453 3.827 50 30 DHEARM COc1cc(C=Nc2ccc(Cl)cc2)cc([N+](=O)[O-])c1[O-] ZINC000252629875 563919542 /nfs/dbraw/zinc/91/95/42/563919542.db2.gz UPESLWXUGIZBJE-UHFFFAOYSA-N -1 0 306.705 3.713 50 30 DHEARM COc1ccc(-c2cc(-c3ccc(C)cc3)[n-]c(=O)c2C#N)cc1 ZINC000000068947 563926386 /nfs/dbraw/zinc/92/63/86/563926386.db2.gz URVLZEVKTUVEDM-UHFFFAOYSA-N -1 0 316.360 3.898 50 30 DHEARM C=CCOc1ccc(COc2ccc(CC(=O)[O-])cc2)cc1C ZINC000002546369 180933987 /nfs/dbraw/zinc/93/39/87/180933987.db2.gz MGVAMQAEPMAFBV-UHFFFAOYSA-N -1 0 312.365 3.766 50 30 DHEARM O=C([O-])c1ccc(NN=Cc2ccccc2C(F)(F)F)cc1 ZINC000004039325 181065708 /nfs/dbraw/zinc/06/57/08/181065708.db2.gz JINUCHVCMPLQDF-DJKKODMXSA-N -1 0 308.259 3.850 50 30 DHEARM CCCc1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000004591069 181128234 /nfs/dbraw/zinc/12/82/34/181128234.db2.gz FIFOXQSVOWPZAI-LICLKQGHSA-N -1 0 300.314 3.709 50 30 DHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(C)cc2)c1 ZINC000005968171 181302025 /nfs/dbraw/zinc/30/20/25/181302025.db2.gz SCJDKDMGBYGRTQ-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1cccc(F)c1 ZINC000005982053 181303674 /nfs/dbraw/zinc/30/36/74/181303674.db2.gz KXYMLWSLVMPMKV-VCHYOVAHSA-N -1 0 312.373 3.937 50 30 DHEARM N#Cc1cccc(/C=C(/CC(=O)[O-])c2nc3ccccc3o2)c1 ZINC000021957967 182300059 /nfs/dbraw/zinc/30/00/59/182300059.db2.gz IFMGCBRSDAQCNH-ZROIWOOFSA-N -1 0 304.305 3.715 50 30 DHEARM N#Cc1ccc(NC(=O)c2cc(Cl)ccc2[O-])cc1Cl ZINC000036962922 182855419 /nfs/dbraw/zinc/85/54/19/182855419.db2.gz KKTCNPFSHWHNAZ-UHFFFAOYSA-N -1 0 307.136 3.823 50 30 DHEARM O=[N+]([O-])c1ccc(/N=C/c2c(O)ccc3ccccc23)c([O-])c1 ZINC000059518585 184139707 /nfs/dbraw/zinc/13/97/07/184139707.db2.gz NYZZGKRRBBQBHL-VCHYOVAHSA-N -1 0 308.293 3.910 50 30 DHEARM O=C(Nc1cccc2c1OCCC2)c1cc(F)c(F)c([O-])c1F ZINC000328587334 257265877 /nfs/dbraw/zinc/26/58/77/257265877.db2.gz CVAJXIDAOQBXAX-UHFFFAOYSA-N -1 0 323.270 3.771 50 30 DHEARM Cc1cc([N+](=O)[O-])ccc1C([O-])=C(C#N)c1nc2ccccc2o1 ZINC000071892422 184890434 /nfs/dbraw/zinc/89/04/34/184890434.db2.gz ZEQUFUVLBSQVON-CYBMUJFWSA-N -1 0 321.292 3.535 50 30 DHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Br)cc2)c1 ZINC000000061167 563212170 /nfs/dbraw/zinc/21/21/70/563212170.db2.gz HIGVOCZOUAOLPM-OVCLIPMQSA-N -1 0 321.130 3.814 50 30 DHEARM O=c1[n-][nH]c(=O)c2cccc(N=Cc3ccc4ccccc4c3)c12 ZINC000000293802 563237460 /nfs/dbraw/zinc/23/74/60/563237460.db2.gz JDHMJHNKBYQQET-RGVLZGJSSA-N -1 0 315.332 3.533 50 30 DHEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2F)cc1 ZINC000001261649 563280913 /nfs/dbraw/zinc/28/09/13/563280913.db2.gz RYRKMMCDTPQVOL-VCHYOVAHSA-N -1 0 312.373 3.937 50 30 DHEARM Cc1ccc(CSc2nc(-c3ccco3)c(C#N)c(=O)[n-]2)cc1 ZINC000033325298 563521910 /nfs/dbraw/zinc/52/19/10/563521910.db2.gz XTGMBAYAPMPTSV-UHFFFAOYSA-N -1 0 323.377 3.502 50 30 DHEARM CC1(C)CC(=O)C(C(=S)Nc2ccc(Cl)cc2)=C([O-])C1 ZINC000100937850 563554752 /nfs/dbraw/zinc/55/47/52/563554752.db2.gz SZJYNDSOTDQTDM-UHFFFAOYSA-N -1 0 309.818 3.852 50 30 DHEARM FC(F)c1n[n-]c(=S)n1N=Cc1ccc(Cl)cc1Cl ZINC000002789722 563940708 /nfs/dbraw/zinc/94/07/08/563940708.db2.gz CNILVYNWMOEWCQ-SYZQJQIISA-N -1 0 323.155 3.693 50 30 DHEARM Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C\c1ccccc1 ZINC000038162064 563946680 /nfs/dbraw/zinc/94/66/80/563946680.db2.gz MFNVQLMPJMITCT-CLFYSBASSA-N -1 0 306.317 3.703 50 30 DHEARM CC(C)CCC(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000048614950 1023801011 /nfs/dbraw/zinc/80/10/11/1023801011.db2.gz VVYOLAKJJNGLIB-UHFFFAOYSA-N -1 0 309.431 3.647 50 30 DHEARM O=C([O-])CSc1ccc(C(=O)/C=C/c2ccsc2)cc1F ZINC000012850132 1029545410 /nfs/dbraw/zinc/54/54/10/1029545410.db2.gz NXSHHSWXSBHTBC-HNQUOIGGSA-N -1 0 322.382 3.960 50 30 DHEARM COc1cc([O-])c(C(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1 ZINC000004100768 181073232 /nfs/dbraw/zinc/07/32/32/181073232.db2.gz QCTNLFAZPZODLQ-VMPITWQZSA-N -1 0 318.756 3.959 50 30 DHEARM COc1cc(/C=C/C(=O)c2cc(Cl)c(C)cc2[O-])ccc1O ZINC000004252507 181088477 /nfs/dbraw/zinc/08/84/77/181088477.db2.gz MTKHYRMIDJBODD-HWKANZROSA-N -1 0 318.756 3.964 50 30 DHEARM Oc1ccccc1C=Nn1c(=S)[n-]nc1C1CCCCC1 ZINC000004889415 181168794 /nfs/dbraw/zinc/16/87/94/181168794.db2.gz ZSGVLIPSSPRBLH-MHWRWJLKSA-N -1 0 302.403 3.576 50 30 DHEARM CCc1ccc2nc3[n-]c(NN=Cc4cccs4)nnc-3c2c1 ZINC000005471609 181247375 /nfs/dbraw/zinc/24/73/75/181247375.db2.gz HNBDTAVCBBUBOF-RQZCQDPDSA-N -1 0 322.397 3.576 50 30 DHEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2)c1 ZINC000005906933 181295194 /nfs/dbraw/zinc/29/51/94/181295194.db2.gz JERIXKVCVRQAQD-LDADJPATSA-N -1 0 324.409 3.889 50 30 DHEARM Cc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)cc1 ZINC000005968173 181302085 /nfs/dbraw/zinc/30/20/85/181302085.db2.gz LATDTLRIVGEFQX-VCHYOVAHSA-N -1 0 312.373 3.937 50 30 DHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2C)c1 ZINC000005981881 181303339 /nfs/dbraw/zinc/30/33/39/181303339.db2.gz GOYRIXYEUDPDFG-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccccc1C ZINC000005981885 181303781 /nfs/dbraw/zinc/30/37/81/181303781.db2.gz IQOHIGCQJCJTCB-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(C)c2)cc1 ZINC000006199719 181318205 /nfs/dbraw/zinc/31/82/05/181318205.db2.gz ATSKITVXUHDGBU-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM C/C(=N/[O-])c1cc(-c2ncc(C(F)(F)F)cc2Cl)no1 ZINC000100067367 257272446 /nfs/dbraw/zinc/27/24/46/257272446.db2.gz WWSMXHGJOHIODG-ZWSORDCHSA-N -1 0 305.643 3.607 50 30 DHEARM Cc1csc(C(C#N)=C([O-])c2ccccc2OC(C)C)n1 ZINC000075133534 257271275 /nfs/dbraw/zinc/27/12/75/257271275.db2.gz JFUKIELOSCGBLC-CYBMUJFWSA-N -1 0 300.383 3.729 50 30 DHEARM CC(=NOC([O-])=NC(=O)c1ccc(Cl)cc1Cl)C1CC1 ZINC000028294179 518468854 /nfs/dbraw/zinc/46/88/54/518468854.db2.gz STWOZUKNGJJELT-REZTVBANSA-N -1 0 315.156 3.646 50 30 DHEARM CCCCS[C@H](C)C(=O)[N-]S(=O)(=O)c1ccc(C)s1 ZINC000048761785 520967879 /nfs/dbraw/zinc/96/78/79/520967879.db2.gz LSUOOKKXSBKAQS-SNVBAGLBSA-N -1 0 321.489 3.624 50 30 DHEARM CC[C@@H](C(C)C)S(=O)(=O)[N-]C(=O)[C@H](C)c1cccs1 ZINC000095399611 521893174 /nfs/dbraw/zinc/89/31/74/521893174.db2.gz XBPSAWKXHVIZKA-PWSUYJOCSA-N -1 0 303.449 3.573 50 30 DHEARM O=C(/C=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccc(Cl)cc1 ZINC000035339324 563452823 /nfs/dbraw/zinc/45/28/23/563452823.db2.gz IULUHKWHSAQWFE-XVNBXDOJSA-N -1 0 303.701 3.850 50 30 DHEARM CCCS(=O)(=O)[N-]C(=O)c1sc2ccccc2c1Cl ZINC000096416193 563480683 /nfs/dbraw/zinc/48/06/83/563480683.db2.gz PWEILYFZINVIRL-UHFFFAOYSA-N -1 0 317.819 3.599 50 30 DHEARM C=CC[C@H]1c2cccc(C(=O)[O-])c2C(=O)N1c1cccc(OC)c1 ZINC000000211889 563578644 /nfs/dbraw/zinc/57/86/44/563578644.db2.gz PDSXXDOIHKJRKJ-INIZCTEOSA-N -1 0 323.348 3.671 50 30 in-vitro DHEARM Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1C(C)C ZINC000000242295 563580836 /nfs/dbraw/zinc/58/08/36/563580836.db2.gz UUIPEQQKEJNSBF-UHFFFAOYSA-N -1 0 317.410 3.812 50 30 DHEARM S=c1[n-]nc(-c2ccncc2)n1N=Cc1ccccc1Cl ZINC000252634855 563610894 /nfs/dbraw/zinc/61/08/94/563610894.db2.gz WSAACYQCLKBKNO-UHFFFAOYSA-N -1 0 315.789 3.538 50 30 DHEARM CC(C)(C)CN(CCC#N)C(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000155918944 563626406 /nfs/dbraw/zinc/62/64/06/563626406.db2.gz MDZIOMODCOTPKD-UHFFFAOYSA-N -1 0 317.414 3.518 50 30 DHEARM Cc1[n-]oc(=O)c1N=Nc1ccc(N=Nc2ccccc2)cc1 ZINC000018192820 563652932 /nfs/dbraw/zinc/65/29/32/563652932.db2.gz DFZSBOYAWWVLRX-UZYOYJDBSA-N -1 0 307.313 3.803 50 30 DHEARM O=C(CCc1cccc(Cl)c1)[N-]S(=O)(=O)c1ccccc1 ZINC000048405561 563697922 /nfs/dbraw/zinc/69/79/22/563697922.db2.gz WZYVKPGDIXDKIJ-UHFFFAOYSA-N -1 0 323.801 3.618 50 30 DHEARM C=C(C)COc1cccc(NC(=O)c2ccccc2C(=O)[O-])c1 ZINC000009823711 563836503 /nfs/dbraw/zinc/83/65/03/563836503.db2.gz JQLBBNANQZTKLW-UHFFFAOYSA-N -1 0 311.337 3.592 50 30 DHEARM NC(=O)c1cccc(N=Cc2cc(Cl)cc(Cl)c2[O-])c1 ZINC000252462347 563915323 /nfs/dbraw/zinc/91/53/23/563915323.db2.gz RRSJFCZUAOKWEF-UHFFFAOYSA-N -1 0 309.152 3.549 50 30 DHEARM C[C@H]1Oc2ccccc2CC1=CN=Nc1ccc(C(=O)[O-])cc1 ZINC000002402651 563927937 /nfs/dbraw/zinc/92/79/37/563927937.db2.gz FNHWGWGRXLGPPZ-ZGXHQARYSA-N -1 0 308.337 3.647 50 30 DHEARM Cc1nn(C(C)C)c(C)c1C(=O)/C=C\c1cccc(C(=O)[O-])c1 ZINC000606443832 975016148 /nfs/dbraw/zinc/01/61/48/975016148.db2.gz VALOETBLRXHTAL-HJWRWDBZSA-N -1 0 312.369 3.675 50 30 DHEARM COc1ccc(O)c(C=Nc2sc3c(c2C#N)CCCC3)c1 ZINC000254380569 1037127186 /nfs/dbraw/zinc/12/71/86/1037127186.db2.gz DJMTWAUUYQDWRI-UHFFFAOYSA-N -1 0 312.394 3.963 50 30 DHEARM CCC(CC)c1cc(C([O-])=C(C#N)c2nc(C)cs2)on1 ZINC000076763947 185039599 /nfs/dbraw/zinc/03/95/99/185039599.db2.gz FEEARNWTYLNNDX-NSHDSACASA-N -1 0 303.387 3.833 50 30 DHEARM COc1cccc(/C=C\C(=O)/C=C/c2ccc(C(=O)[O-])cc2)c1 ZINC000096861738 185390000 /nfs/dbraw/zinc/39/00/00/185390000.db2.gz GOVTVDNZUOJNGR-RLCSYUECSA-N -1 0 308.333 3.689 50 30 DHEARM O=C([O-])c1ccc(-c2ccc(C(=O)/C=C\c3cccnc3)cc2)o1 ZINC000096891418 185390371 /nfs/dbraw/zinc/39/03/71/185390371.db2.gz GMGVRXHJJREXDW-BAQGIRSFSA-N -1 0 319.316 3.936 50 30 DHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)cc1 ZINC000005981735 181303575 /nfs/dbraw/zinc/30/35/75/181303575.db2.gz HAWRVXMORAWIOC-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM C=CCn1c(=O)c2sc(-c3ccccc3)cc2[n-]c1=S ZINC000006456675 181342591 /nfs/dbraw/zinc/34/25/91/181342591.db2.gz GGENUWAINMQXJG-UHFFFAOYSA-N -1 0 300.408 3.974 50 30 DHEARM Cc1cc(N(C)/N=C/c2ccccc2)nc(-c2ccccc2[O-])n1 ZINC000015961617 182026637 /nfs/dbraw/zinc/02/66/37/182026637.db2.gz RQNIKNTZZHMMRQ-DEDYPNTBSA-N -1 0 318.380 3.628 50 30 DHEARM COC(=O)N=c1[n-]nc(-c2ccc(Cl)cc2Cl)s1 ZINC000016971597 182067102 /nfs/dbraw/zinc/06/71/02/182067102.db2.gz SGWLMAZPXPDWBC-UHFFFAOYSA-N -1 0 304.158 3.704 50 30 DHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c(C)cc(C)cc1C ZINC000018157492 182095285 /nfs/dbraw/zinc/09/52/85/182095285.db2.gz JPBPENVUXJIGOI-UZYVYHOESA-N -1 0 320.396 3.802 50 30 DHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(Cl)c1 ZINC000100437703 256563493 /nfs/dbraw/zinc/56/34/93/256563493.db2.gz FHHAPQODHKKPSG-CYVLTUHYSA-N -1 0 312.760 3.531 50 30 DHEARM Cc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)c(Cl)c1 ZINC000029967306 331617466 /nfs/dbraw/zinc/61/74/66/331617466.db2.gz GNJSHPOEIFSAKF-UHFFFAOYSA-N -1 0 320.801 3.515 50 30 DHEARM O=C(C=C([O-])c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000100034242 563544895 /nfs/dbraw/zinc/54/48/95/563544895.db2.gz HNYZQPXURIQQJV-UHFFFAOYSA-N -1 0 316.172 3.661 50 30 DHEARM O=C([O-])c1ccc(/C=N/c2ccc(Br)cc2)cc1 ZINC000003099676 563439943 /nfs/dbraw/zinc/43/99/43/563439943.db2.gz RXSMTWAURCWMMZ-CXUHLZMHSA-N -1 0 304.143 3.898 50 30 DHEARM CC[C@H](C(C)C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CC1 ZINC000096485428 563485218 /nfs/dbraw/zinc/48/52/18/563485218.db2.gz CDGJJMIADAOYMU-LLVKDONJSA-N -1 0 311.394 3.533 50 30 DHEARM COc1ccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])cc1Cl ZINC000000059988 563516062 /nfs/dbraw/zinc/51/60/62/563516062.db2.gz ZQYBJFSUDRVGSZ-LZYBPNLTSA-N -1 0 306.705 3.713 50 30 DHEARM Cc1ccc([C@@H]2C[C@@H]2C(=O)C(C#N)=C([O-])c2ccccc2)s1 ZINC000247824067 563545036 /nfs/dbraw/zinc/54/50/36/563545036.db2.gz IDJNJEROSUXVJU-QLFBSQMISA-N -1 0 309.390 3.752 50 30 DHEARM COc1cc([O-])c(C(=O)/C=C\c2ccccc2Cl)c(OC)c1 ZINC000108050870 563567971 /nfs/dbraw/zinc/56/79/71/563567971.db2.gz YZXFAXZRQRCABV-FPLPWBNLSA-N -1 0 318.756 3.959 50 30 DHEARM Cc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c(O)c1 ZINC000000219018 563579250 /nfs/dbraw/zinc/57/92/50/563579250.db2.gz MTTPHMMZHUHKNT-FRKPEAEDSA-N -1 0 306.705 3.718 50 30 DHEARM COc1ccc(/N=C/c2c([O-])c3c(C)cc(C)cc3oc2=O)cc1 ZINC000226760834 563605525 /nfs/dbraw/zinc/60/55/25/563605525.db2.gz CMFSOASBDUIZIL-KEBDBYFISA-N -1 0 323.348 3.875 50 30 DHEARM O=C(C=C([O-])c1ccccc1)C(=O)Nc1ccccc1Cl ZINC000101355149 563654958 /nfs/dbraw/zinc/65/49/58/563654958.db2.gz LEGLRGFLRYAQCK-GDNBJRDFSA-N -1 0 301.729 3.603 50 30 DHEARM Cc1ccc(NC(=O)C(=O)C=C([O-])c2ccccc2)cc1Cl ZINC000101355136 563655031 /nfs/dbraw/zinc/65/50/31/563655031.db2.gz XQDXXDMOSFSUOG-YBEGLDIGSA-N -1 0 315.756 3.912 50 30 DHEARM Cc1ccsc1C([O-])=C(C#N)C(=O)CCc1ccc(F)cc1 ZINC000103259758 563666677 /nfs/dbraw/zinc/66/66/77/563666677.db2.gz RZDUQIUIYGOCMC-AWEZNQCLSA-N -1 0 315.369 3.720 50 30 DHEARM COc1cc(Cl)ccc1C([O-])=C(C#N)c1nc(C)cs1 ZINC000049416893 563701586 /nfs/dbraw/zinc/70/15/86/563701586.db2.gz CUSKIRFSASQPLF-NSHDSACASA-N -1 0 306.774 3.604 50 30 DHEARM O=C(/C=C/c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000049635798 563702198 /nfs/dbraw/zinc/70/21/98/563702198.db2.gz MVLWMRBSXZYPFZ-XVNBXDOJSA-N -1 0 303.701 3.850 50 30 DHEARM N#Cc1c(=O)[n-]c(-c2ccc([N+](=O)[O-])cc2)cc1-c1cccs1 ZINC000000130550 563926607 /nfs/dbraw/zinc/92/66/07/563926607.db2.gz BEDMYRXWCCGKHO-UHFFFAOYSA-N -1 0 323.333 3.963 50 30 DHEARM Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)cc1C ZINC000010514819 563959479 /nfs/dbraw/zinc/95/94/79/563959479.db2.gz MYQNECXDBHQHGA-UHFFFAOYSA-N -1 0 320.801 3.629 50 30 DHEARM COc1ccc2c(c1)CC/C(=C/c1ccc(C(=O)[O-])cc1)C2=O ZINC000008321499 956885686 /nfs/dbraw/zinc/88/56/86/956885686.db2.gz QNAOMUKEAZTTLS-GDNBJRDFSA-N -1 0 308.333 3.606 50 30 DHEARM O=C(/C=C/c1ccc2c(c1)OCCCO2)c1cc(F)ccc1[O-] ZINC000004338138 181099761 /nfs/dbraw/zinc/09/97/61/181099761.db2.gz JUCUAVPHRDWFQA-GORDUTHDSA-N -1 0 314.312 3.589 50 30 DHEARM CC(=NNc1nnc2c3cc(C)ccc3nc-2[n-]1)c1cccs1 ZINC000004610366 181129463 /nfs/dbraw/zinc/12/94/63/181129463.db2.gz CRDUHOQVMKNQGK-VXLYETTFSA-N -1 0 322.397 3.712 50 30 DHEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2F)c1 ZINC000005981744 181303380 /nfs/dbraw/zinc/30/33/80/181303380.db2.gz SNIMXPVFOHECLH-VCHYOVAHSA-N -1 0 312.373 3.937 50 30 DHEARM O=CC(N=Nc1cccc(C(F)(F)F)c1)=C([O-])c1ccccc1 ZINC000015987501 182028018 /nfs/dbraw/zinc/02/80/18/182028018.db2.gz IWUYMSRTEKNUKS-KGENOOAVSA-N -1 0 320.270 3.555 50 30 DHEARM Cc1cccc2c1OCC/C(=C/c1ccc(C(=O)[O-])cc1)C2=O ZINC000012729326 331534394 /nfs/dbraw/zinc/53/43/94/331534394.db2.gz JXAIQGXZHFFWBO-PTNGSMBKSA-N -1 0 308.333 3.742 50 30 DHEARM C=CCNc1nc(-c2cccc(OC)c2[O-])nc2ccccc21 ZINC000097953197 335112527 /nfs/dbraw/zinc/11/25/27/335112527.db2.gz ZJYAIYBGIBSHSO-UHFFFAOYSA-N -1 0 307.353 3.609 50 30 DHEARM N#CC(C(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1)=C([O-])c1ccco1 ZINC000247717058 563537817 /nfs/dbraw/zinc/53/78/17/563537817.db2.gz ODZLVQHAXYFAHO-MJBXVCDLSA-N -1 0 313.740 3.628 50 30 DHEARM C=CC[NH+](CC=C)Cc1c([O-])ccc2c3ccccc3c(=O)oc21 ZINC000000142641 563572465 /nfs/dbraw/zinc/57/24/65/563572465.db2.gz MHMJKBVYSKCGGB-UHFFFAOYSA-N -1 0 321.376 3.826 50 30 DHEARM Cc1cc(Oc2ccc(C#N)cc2)nc(-c2ccccc2[O-])n1 ZINC000000275579 563583992 /nfs/dbraw/zinc/58/39/92/563583992.db2.gz DZIXUAJOUOGMTO-UHFFFAOYSA-N -1 0 303.321 3.822 50 30 DHEARM CC(C)(C)n1cc(C([O-])=C(C#N)c2nc3ccccc3s2)cn1 ZINC000048824764 563594565 /nfs/dbraw/zinc/59/45/65/563594565.db2.gz ISNJUMKVZSCULE-GFCCVEGCSA-N -1 0 324.409 3.738 50 30 DHEARM Cc1cccc(NC(=O)C(=O)C=C([O-])c2ccc(F)cc2)c1C ZINC000101355445 563654848 /nfs/dbraw/zinc/65/48/48/563654848.db2.gz DOECHLCNXXPYDZ-YVLHZVERSA-N -1 0 313.328 3.706 50 30 DHEARM CC[C@H](C)Oc1cc(C([O-])=C(C#N)c2nc(C)cs2)ccn1 ZINC000097038912 563937593 /nfs/dbraw/zinc/93/75/93/563937593.db2.gz MCCZFOAUWSTTAX-WCQYABFASA-N -1 0 315.398 3.514 50 30 DHEARM CC(=CCC1=C(C)CCCC1(C)C)N=Nc1nnc(C)c(=O)[n-]1 ZINC000606443772 1019544454 /nfs/dbraw/zinc/54/44/54/1019544454.db2.gz BWGOXGQHUJTSGY-RQVLRFPXSA-N -1 0 315.421 3.756 50 30 DHEARM COc1cccc(/C=C/C(=O)/C=C\c2ccc(C(=O)[O-])cc2)c1 ZINC000096861737 185389992 /nfs/dbraw/zinc/38/99/92/185389992.db2.gz GOVTVDNZUOJNGR-NTLHZVPKSA-N -1 0 308.333 3.689 50 30 DHEARM O=C([O-])c1ccc(/C=C2/CSc3c(F)cccc3C2=O)cc1 ZINC000096925167 185391606 /nfs/dbraw/zinc/39/16/06/185391606.db2.gz GVCJKOHKNHMYQD-WQLSENKSSA-N -1 0 314.337 3.896 50 30 DHEARM C[C@@H](NC(=O)C(C#N)=C([O-])c1ccc(F)cc1)c1ccccc1 ZINC000082072087 192353838 /nfs/dbraw/zinc/35/38/38/192353838.db2.gz XSBQMPVDPUKVLI-MLGOLLRUSA-N -1 0 310.328 3.866 50 30 DHEARM O=C([N-]S(=O)(=O)c1ccsc1)[C@@H](c1ccccc1)C1CC1 ZINC000095451863 185369133 /nfs/dbraw/zinc/36/91/33/185369133.db2.gz DKIFYZCWHJGFKG-AWEZNQCLSA-N -1 0 321.423 3.587 50 30 DHEARM N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1ccccc1Cl ZINC000004181868 181082695 /nfs/dbraw/zinc/08/26/95/181082695.db2.gz BSPCGUWICLNADL-UHFFFAOYSA-N -1 0 318.676 3.772 50 30 DHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c(C)cc(C)cc1C ZINC000005730312 181277573 /nfs/dbraw/zinc/27/75/73/181277573.db2.gz JPBPENVUXJIGOI-DYTRJAOYSA-N -1 0 320.396 3.802 50 30 DHEARM CC(C=Nn1c(=S)[n-]nc1-c1ccncc1)=Cc1ccco1 ZINC000005828988 181287672 /nfs/dbraw/zinc/28/76/72/181287672.db2.gz XYJSWBOEIHUVAF-ATELFFGISA-N -1 0 311.370 3.533 50 30 DHEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(O)c2)cc1 ZINC000005968891 181302135 /nfs/dbraw/zinc/30/21/35/181302135.db2.gz WAJMCSPJAZBCOK-LICLKQGHSA-N -1 0 310.382 3.504 50 30 DHEARM S=c1[n-]nc(-c2ccncc2)n1N=CC=Cc1ccccc1 ZINC000006228023 181321431 /nfs/dbraw/zinc/32/14/31/181321431.db2.gz XPCVKPLZXWOVOT-UOMISXDJSA-N -1 0 307.382 3.550 50 30 DHEARM O=C([O-])c1ccc(/C=C/C(=O)c2nc3ccccc3s2)cc1 ZINC000007335868 181455504 /nfs/dbraw/zinc/45/55/04/181455504.db2.gz BJWUXWFKYRMWPB-JXMROGBWSA-N -1 0 309.346 3.891 50 30 DHEARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc(C)ccn1 ZINC000018098438 182092993 /nfs/dbraw/zinc/09/29/93/182092993.db2.gz FICIYSJTMCSUMN-RGVLZGJSSA-N -1 0 306.369 3.649 50 30 DHEARM O=C([O-])c1cc(/C=C\C(=O)c2ccc(Cl)cc2)ccc1O ZINC000097474675 193724437 /nfs/dbraw/zinc/72/44/37/193724437.db2.gz RXYVKJMZMCKOSL-XFSBKJJWSA-N -1 0 302.713 3.640 50 30 DHEARM Cc1ccnc(/N=C/c2cc([N+](=O)[O-])c3ccccc3c2[O-])c1 ZINC000019995291 182175451 /nfs/dbraw/zinc/17/54/51/182175451.db2.gz BOZDXBZWSMTWLJ-VXLYETTFSA-N -1 0 307.309 3.908 50 30 DHEARM O=C(CCc1ccc(Cl)cc1)[N-]S(=O)(=O)c1ccccc1 ZINC000048405551 183656338 /nfs/dbraw/zinc/65/63/38/183656338.db2.gz PTKWKXMTBYCJJK-UHFFFAOYSA-N -1 0 323.801 3.618 50 30 DHEARM C[C@H](NC(=O)C(C#N)=C([O-])c1ccc(F)cc1)c1ccccc1 ZINC000058285648 184100264 /nfs/dbraw/zinc/10/02/64/184100264.db2.gz XSBQMPVDPUKVLI-LRDDRELGSA-N -1 0 310.328 3.866 50 30 DHEARM CCc1ccc(/C=C\C(=O)c2ccc(O[C@H](C)C(=O)[O-])cc2)cc1 ZINC000033469739 523873614 /nfs/dbraw/zinc/87/36/14/523873614.db2.gz DGAXHWAWLJCYHO-YLHGKKIISA-N -1 0 324.376 3.997 50 30 DHEARM O=[N+]([O-])c1ccc(COc2ccc(Cl)cc2/C=N/[O-])cc1 ZINC000006926350 563335282 /nfs/dbraw/zinc/33/52/82/563335282.db2.gz MULROTQWEMJXMJ-LZYBPNLTSA-N -1 0 306.705 3.635 50 30 DHEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc2ccccc2c1 ZINC000013483751 563382452 /nfs/dbraw/zinc/38/24/52/563382452.db2.gz IPRPFCNNQONJJM-ATVHPVEESA-N -1 0 315.328 3.938 50 30 DHEARM Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C\c1cccs1 ZINC000036047202 563454680 /nfs/dbraw/zinc/45/46/80/563454680.db2.gz NDWMEOJLAQPTTF-XQRVVYSFSA-N -1 0 312.346 3.765 50 30 DHEARM Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C/c1cccs1 ZINC000038176781 563460308 /nfs/dbraw/zinc/46/03/08/563460308.db2.gz NDWMEOJLAQPTTF-GQCTYLIASA-N -1 0 312.346 3.765 50 30 DHEARM O=CC(N=Nc1ccc(Cl)cc1)=C([O-])c1ccc(Cl)cc1 ZINC000100401533 563550489 /nfs/dbraw/zinc/55/04/89/563550489.db2.gz WKSMVFBUIFIGGH-RGEXLXHISA-N -1 0 321.163 3.843 50 30 DHEARM [O-]N=Cc1c2c(cc(Br)c1O)oc1c2CCCC1 ZINC000252625043 563610697 /nfs/dbraw/zinc/61/06/97/563610697.db2.gz QBOZQSQRHBUPNU-UHFFFAOYSA-N -1 0 310.147 3.588 50 30 DHEARM O=C(C=C([O-])c1ccc(Cl)cc1)C(=O)Nc1ccccc1F ZINC000101355426 563654829 /nfs/dbraw/zinc/65/48/29/563654829.db2.gz GIKPUOLJHRBNMT-DHDCSXOGSA-N -1 0 319.719 3.742 50 30 DHEARM C[C@@H](CC(=O)C(C#N)=C([O-])c1ccsc1)c1ccc(F)cc1 ZINC000103590571 563669479 /nfs/dbraw/zinc/66/94/79/563669479.db2.gz SZSAYGDDPUEEQG-XHDPSFHLSA-N -1 0 315.369 3.973 50 30 DHEARM C[C@H](CC(=O)C(C#N)=C([O-])c1ccsc1)c1ccc(F)cc1 ZINC000103590575 563669918 /nfs/dbraw/zinc/66/99/18/563669918.db2.gz SZSAYGDDPUEEQG-IAQYHMDHSA-N -1 0 315.369 3.973 50 30 DHEARM CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/[C@H](Cc1ccccc1)C(=O)[O-] ZINC000245241174 563780588 /nfs/dbraw/zinc/78/05/88/563780588.db2.gz YMCOUIHHXLRUSW-ADRNWKPASA-N -1 0 312.409 3.882 50 30 DHEARM C=CC[C@@H]1c2cccc(C(=O)[O-])c2C(=O)N1c1cccc(C)c1 ZINC000000211900 563840627 /nfs/dbraw/zinc/84/06/27/563840627.db2.gz NOKCGLVJNGPDKO-MRXNPFEDSA-N -1 0 307.349 3.971 50 30 DHEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2)c1 ZINC000001273751 563913964 /nfs/dbraw/zinc/91/39/64/563913964.db2.gz XHBYEDSGLRZRBV-LICLKQGHSA-N -1 0 310.382 3.504 50 30 DHEARM Cc1cc(/N=C/c2cc(Cl)cc(Br)c2[O-])no1 ZINC000000272841 1038516772 /nfs/dbraw/zinc/51/67/72/1038516772.db2.gz FRNXLQPVVHOLGC-LHHJGKSTSA-N -1 0 315.554 3.855 50 30 DHEARM CC(=NNc1nnc2c3cccc(C)c3nc-2[n-]1)c1ccc(C)o1 ZINC000004480989 181112793 /nfs/dbraw/zinc/11/27/93/181112793.db2.gz NGSHJPFKXCSPBC-RGVLZGJSSA-N -1 0 320.356 3.552 50 30 DHEARM Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C/c1ccccc1 ZINC000004648787 181131534 /nfs/dbraw/zinc/13/15/34/181131534.db2.gz MFNVQLMPJMITCT-VQHVLOKHSA-N -1 0 306.317 3.703 50 30 DHEARM COc1ccc(C(=O)C=C(C)Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000004819161 181155904 /nfs/dbraw/zinc/15/59/04/181155904.db2.gz KKWFXSWUHKESQE-VAWYXSNFSA-N -1 0 311.337 3.592 50 30 DHEARM [O-]/N=C(\c1ccccc1)c1ncc(C(F)(F)F)cc1Cl ZINC000005515157 181252657 /nfs/dbraw/zinc/25/26/57/181252657.db2.gz ODQQPURTMHCYAS-YBFXNURJSA-N -1 0 300.667 3.980 50 30 DHEARM Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1cccc(O)c1 ZINC000005982054 181303688 /nfs/dbraw/zinc/30/36/88/181303688.db2.gz UYUITPCYFSMPPF-LICLKQGHSA-N -1 0 310.382 3.504 50 30 DHEARM O=C([O-])c1ccc(NC=CC(=O)c2ccc(Cl)cc2)cc1 ZINC000018029842 182089412 /nfs/dbraw/zinc/08/94/12/182089412.db2.gz PCJFXKGWPKIQBM-MDZDMXLPSA-N -1 0 301.729 3.847 50 30 DHEARM CCOC(=O)C1=C([O-])c2ccccc2C(=O)C1=Cc1ccccc1 ZINC000018211215 182098810 /nfs/dbraw/zinc/09/88/10/182098810.db2.gz LLKCNCUVGBACFN-VBKFSLOCSA-N -1 0 320.344 3.799 50 30 DHEARM Cc1cccc(/N=C/c2cc([N+](=O)[O-])c3ccccc3c2[O-])n1 ZINC000020827982 182247644 /nfs/dbraw/zinc/24/76/44/182247644.db2.gz UQOBWQJIAKUMEA-VCHYOVAHSA-N -1 0 307.309 3.908 50 30 DHEARM C[C@@H](NC(=O)C(C#N)=C([O-])c1ccc(F)cc1)c1ccccc1 ZINC000058285650 184100396 /nfs/dbraw/zinc/10/03/96/184100396.db2.gz XSBQMPVDPUKVLI-WBMJQRKESA-N -1 0 310.328 3.866 50 30 DHEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)[C@@H]1CC=CCC1 ZINC000103513050 256576085 /nfs/dbraw/zinc/57/60/85/256576085.db2.gz GHFGBSGSVOYXJT-HIFRSBDPSA-N -1 0 306.365 3.724 50 30 DHEARM COc1ccc(C([O-])=C(C#N)C(=O)c2cc3ccccc3o2)cc1 ZINC000103503138 256576111 /nfs/dbraw/zinc/57/61/11/256576111.db2.gz RWAZMUYOPHNMMO-HNNXBMFYSA-N -1 0 319.316 3.647 50 30 DHEARM CCCCCCCCCCNC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-] ZINC000002742124 520020165 /nfs/dbraw/zinc/02/01/65/520020165.db2.gz SFCPYHBOKROMKK-JKSUJKDBSA-N -1 0 309.450 3.910 50 30 DHEARM [O-]/N=C/c1cc(Br)ccc1OCc1ccccc1F ZINC000100902759 563632856 /nfs/dbraw/zinc/63/28/56/563632856.db2.gz QCGSIZGEBQNDMH-CAOOACKPSA-N -1 0 324.149 3.975 50 30 DHEARM COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000012461947 560212021 /nfs/dbraw/zinc/21/20/21/560212021.db2.gz JJIQOEMQWRVGMO-UHFFFAOYSA-N -1 0 316.360 3.898 50 30 biogenic,in-vitro DHEARM CC[C@@H](C(C)C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CC1 ZINC000096485427 563485189 /nfs/dbraw/zinc/48/51/89/563485189.db2.gz CDGJJMIADAOYMU-NSHDSACASA-N -1 0 311.394 3.533 50 30 DHEARM C[C@H](C1CC1)N(CCC#N)C(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000073384265 563602981 /nfs/dbraw/zinc/60/29/81/563602981.db2.gz HHMSLCBQVLKYRN-SNVBAGLBSA-N -1 0 315.398 3.645 50 30 DHEARM CC1(C)Cc2ccccc2C(C(=N[O-])C(=O)c2ccccc2)=N1 ZINC000252610375 563917755 /nfs/dbraw/zinc/91/77/55/563917755.db2.gz IBEJPWVJHUEDLB-UHFFFAOYSA-N -1 0 306.365 3.524 50 30 DHEARM COc1cccc(N=Cc2cc(Br)ccc2O)c1 ZINC000252460794 568413703 /nfs/dbraw/zinc/41/37/03/568413703.db2.gz IGMWQQASEUFJKY-UHFFFAOYSA-N -1 0 306.159 3.914 50 30 DHEARM Cc1ccc(O)c2c1[C@@H](C)/C(=C\c1ccc(C(=O)[O-])cc1)C2=O ZINC000010109648 1028559245 /nfs/dbraw/zinc/55/92/45/1028559245.db2.gz KFCPVRQJJLIMFU-LUHPIMIVSA-N -1 0 308.333 3.782 50 30 DHEARM COc1cccc(/C=C\C(=O)/C=C\c2ccc(C(=O)[O-])cc2)c1 ZINC000096861736 185390086 /nfs/dbraw/zinc/39/00/86/185390086.db2.gz GOVTVDNZUOJNGR-OXAWKVHCSA-N -1 0 308.333 3.689 50 30 DHEARM C[C@@H]1Oc2ccccc2CC1=CN=Nc1ccc(C(=O)[O-])cc1 ZINC000002402649 180923349 /nfs/dbraw/zinc/92/33/49/180923349.db2.gz FNHWGWGRXLGPPZ-MKFNJMOCSA-N -1 0 308.337 3.647 50 30 DHEARM COc1ccc(-c2cc(-c3ccc(F)cc3)[n-]c(=O)c2C#N)cc1 ZINC000004002339 181061511 /nfs/dbraw/zinc/06/15/11/181061511.db2.gz VLMMCIORIFYAMH-UHFFFAOYSA-N -1 0 320.323 3.728 50 30 DHEARM Cc1ccc(Cl)cc1N=Cc1c([O-])c2ccccc2oc1=O ZINC000004384867 181105087 /nfs/dbraw/zinc/10/50/87/181105087.db2.gz IATRBBJAPOJIRS-LCYFTJDESA-N -1 0 313.740 3.746 50 30 DHEARM S=c1[n-]nc(-c2ccco2)n1N=Cc1cccc(Cl)c1 ZINC000006057787 181309019 /nfs/dbraw/zinc/30/90/19/181309019.db2.gz QIHKXJMAMVEEJC-OVCLIPMQSA-N -1 0 304.762 3.736 50 30 DHEARM COc1cccc(/C=C/C(=O)/C=C/c2ccc(C(=O)[O-])cc2)c1 ZINC000007335048 181455426 /nfs/dbraw/zinc/45/54/26/181455426.db2.gz GOVTVDNZUOJNGR-MKICQXMISA-N -1 0 308.333 3.689 50 30 DHEARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc(C)n1 ZINC000015952564 182026681 /nfs/dbraw/zinc/02/66/81/182026681.db2.gz PQUOYTXVYPIMCO-YBFXNURJSA-N -1 0 306.369 3.649 50 30 DHEARM O=C([O-])c1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O ZINC000019909211 182163934 /nfs/dbraw/zinc/16/39/34/182163934.db2.gz RXYVKJMZMCKOSL-LREOWRDNSA-N -1 0 302.713 3.640 50 30 DHEARM Cc1ccsc1C([O-])=C(C#N)C(=O)CCc1ccc(F)cc1 ZINC000103259761 256575018 /nfs/dbraw/zinc/57/50/18/256575018.db2.gz RZDUQIUIYGOCMC-CQSZACIVSA-N -1 0 315.369 3.720 50 30 DHEARM CC(=O)C(N=Nc1ccccc1Cl)=C([O-])c1ccccc1 ZINC000000123156 563220526 /nfs/dbraw/zinc/22/05/26/563220526.db2.gz VLAWULUMJYTMPD-CYVLTUHYSA-N -1 0 300.745 3.580 50 30 DHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)c1 ZINC000001252211 563281139 /nfs/dbraw/zinc/28/11/39/563281139.db2.gz DFBVMZYDXSFUIN-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM C=CCSc1nnc(-c2ccccc2O)n1-c1ccccc1 ZINC000012343946 563837390 /nfs/dbraw/zinc/83/73/90/563837390.db2.gz HWVSESSVCJPLRC-UHFFFAOYSA-N -1 0 309.394 3.918 50 30 DHEARM C=C(C)Cn1c(=O)c2c([n-]c1=S)sc1c2CC[C@H](C)C1 ZINC000000507848 563840621 /nfs/dbraw/zinc/84/06/21/563840621.db2.gz IZWMMCYDHMFZGM-VIFPVBQESA-N -1 0 306.456 3.821 50 30 DHEARM CC(=CC(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)[O-] ZINC000033895247 563847267 /nfs/dbraw/zinc/84/72/67/563847267.db2.gz CKUYHCQGMBHTTK-UHFFFAOYSA-N -1 0 302.276 3.845 50 30 DHEARM CCc1ccc(O)c(N=Cc2cc([N+](=O)[O-])cc(C)c2[O-])c1 ZINC000252591147 563917372 /nfs/dbraw/zinc/91/73/72/563917372.db2.gz AXWHJWHLECSMBT-UHFFFAOYSA-N -1 0 300.314 3.627 50 30 DHEARM Clc1cccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1 ZINC000252632069 563919955 /nfs/dbraw/zinc/91/99/55/563919955.db2.gz VPQJWVAXKCJFIA-UHFFFAOYSA-N -1 0 322.759 3.606 50 30 DHEARM N#Cc1cccc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)c1 ZINC000096305282 563936378 /nfs/dbraw/zinc/93/63/78/563936378.db2.gz IFMGCBRSDAQCNH-NTEUORMPSA-N -1 0 304.305 3.715 50 30 DHEARM CC[C@@H](C)Oc1cc(C([O-])=C(C#N)c2nc(C)cs2)ccn1 ZINC000097038914 563937588 /nfs/dbraw/zinc/93/75/88/563937588.db2.gz MCCZFOAUWSTTAX-YPMHNXCESA-N -1 0 315.398 3.514 50 30 DHEARM Cc1ccc(O)c(N=Cc2cc(Br)ccc2O)c1 ZINC000252460055 568413772 /nfs/dbraw/zinc/41/37/72/568413772.db2.gz BGCFQQJFYQUETE-UHFFFAOYSA-N -1 0 306.159 3.919 50 30 DHEARM Cc1ncsc1C([O-])=C(C#N)c1nc2cc(F)ccc2s1 ZINC000095404960 185355467 /nfs/dbraw/zinc/35/54/67/185355467.db2.gz VRJPNNOHBDOYOW-VIFPVBQESA-N -1 0 317.370 3.690 50 30 DHEARM O=C([O-])c1ccccc1NC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000004422147 181109018 /nfs/dbraw/zinc/10/90/18/181109018.db2.gz NCVFABTXZKQGEB-CQSZACIVSA-N -1 0 307.349 3.827 50 30 DHEARM O=C([O-])c1cc(C(=O)/C=C/c2ccc(Cl)cc2)ccc1O ZINC000004529039 181120218 /nfs/dbraw/zinc/12/02/18/181120218.db2.gz KGZKZVMDQOAQKE-XVNBXDOJSA-N -1 0 302.713 3.640 50 30 DHEARM C=CCn1c(=O)c2c3c(sc2[n-]c1=S)CO[C@@](C)(CC)C3 ZINC000005059460 181198403 /nfs/dbraw/zinc/19/84/03/181198403.db2.gz PAMVWFOYXPELKF-HNNXBMFYSA-N -1 0 322.455 3.548 50 30 DHEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(C)cc1 ZINC000005968174 181302441 /nfs/dbraw/zinc/30/24/41/181302441.db2.gz TZEVOYZRGQIVGA-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)c1 ZINC000005981740 181303708 /nfs/dbraw/zinc/30/37/08/181303708.db2.gz NHZHLWWEUGGJOJ-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM Fc1cccc(Cl)c1C=Nn1c(=S)[n-]nc1-c1ccco1 ZINC000005995933 181304037 /nfs/dbraw/zinc/30/40/37/181304037.db2.gz AASCKQGMFYDJNF-FRKPEAEDSA-N -1 0 322.752 3.875 50 30 DHEARM C=CCC(CC=C)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCC2 ZINC000096466830 193658845 /nfs/dbraw/zinc/65/88/45/193658845.db2.gz OPTUFPIXRYHXPC-UHFFFAOYSA-N -1 0 319.426 3.589 50 30 DHEARM O=C1c2cccc(Cl)c2O/C1=C\c1ccc([N+](=O)[O-])c([O-])c1 ZINC000299738132 257256880 /nfs/dbraw/zinc/25/68/80/257256880.db2.gz APQKBSJRXNFFPV-QPEQYQDCSA-N -1 0 317.684 3.570 50 30 DHEARM CCCCOC(=O)N=c1[n-]nc(-c2ccccc2OC)s1 ZINC000017208265 520700469 /nfs/dbraw/zinc/70/04/69/520700469.db2.gz GNVUBJWVPNGMKA-UHFFFAOYSA-N -1 0 307.375 3.576 50 30 DHEARM Cc1cccc(O)c1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000000226664 563231429 /nfs/dbraw/zinc/23/14/29/563231429.db2.gz NMHVCFSNLOBYSA-FRKPEAEDSA-N -1 0 306.705 3.718 50 30 DHEARM COc1ccccc1C=Nn1c(=S)[n-]nc1C1CCCCC1 ZINC000001261214 563280871 /nfs/dbraw/zinc/28/08/71/563280871.db2.gz BXRDXSDYRRFJAT-GZTJUZNOSA-N -1 0 316.430 3.879 50 30 DHEARM CC(C)CSCCn1[n-]c(C(C)(C)C)c(CCC#N)c1=O ZINC000133800943 563606814 /nfs/dbraw/zinc/60/68/14/563606814.db2.gz JSSUXLWVPNKLAM-UHFFFAOYSA-N -1 0 309.479 3.732 50 30 DHEARM O=C([O-])c1ccc(N=Cc2cc(Br)ccc2O)cc1 ZINC000254384696 563912621 /nfs/dbraw/zinc/91/26/21/563912621.db2.gz DPNSNZZTWGHWJB-UHFFFAOYSA-N -1 0 320.142 3.604 50 30 DHEARM Cc1cc(N=NC(C)c2ccccc2)nc(-c2ccccc2[O-])n1 ZINC000252610880 563917967 /nfs/dbraw/zinc/91/79/67/563917967.db2.gz IFHWVZBKKYBLBP-UHFFFAOYSA-N -1 0 318.380 3.994 50 30 DHEARM N#Cc1c(=O)[n-]c2c(c1-c1ccc(F)cc1)CCc1ccccc1-2 ZINC000000159924 563926581 /nfs/dbraw/zinc/92/65/81/563926581.db2.gz AWRJSMZVEMJRAN-UHFFFAOYSA-N -1 0 316.335 3.818 50 30 DHEARM N#Cc1cccc(-c2nccn2-c2ccc(C(=O)[O-])c(Cl)c2)c1 ZINC000077428979 563927672 /nfs/dbraw/zinc/92/76/72/563927672.db2.gz HYFQUNOKWCJRJA-UHFFFAOYSA-N -1 0 323.739 3.763 50 30 DHEARM O=C([O-])CCOc1ccc(/C=C2/CCc3ccccc3C2=O)cc1 ZINC000096291457 563936221 /nfs/dbraw/zinc/93/62/21/563936221.db2.gz AJLVWZTXBSHBRE-SSZFMOIBSA-N -1 0 322.360 3.753 50 30 DHEARM CCCCCCCCCCNC=C1SC(=S)NC1=O ZINC000109875756 568413009 /nfs/dbraw/zinc/41/30/09/568413009.db2.gz CQFJNXCTEMKBOW-QXMHVHEDSA-N -1 0 300.493 3.706 50 30 DHEARM CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C([O-])=C1C(=O)CCCC1=O ZINC000003984701 181060856 /nfs/dbraw/zinc/06/08/56/181060856.db2.gz YBVGIZYVJKEWSI-JVXZTZIISA-N -1 0 303.185 3.712 50 30 biogenic DHEARM COc1cccc(C(=O)C=C(C)Nc2ccc(C(=O)[O-])cc2)c1 ZINC000004998783 181188044 /nfs/dbraw/zinc/18/80/44/181188044.db2.gz DYZHDZDXNKFVEB-ZRDIBKRKSA-N -1 0 311.337 3.592 50 30 DHEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1cccc(C)c1 ZINC000005969758 181302141 /nfs/dbraw/zinc/30/21/41/181302141.db2.gz SHFDFFMTAMKRIA-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM Cc1sc(NC(=O)CC2(C(=O)[O-])CCCCC2)c(C#N)c1C ZINC000016482434 182046805 /nfs/dbraw/zinc/04/68/05/182046805.db2.gz LVKZEWZTVMLNTD-UHFFFAOYSA-N -1 0 320.414 3.600 50 30 DHEARM N#CC(=C([O-])c1ncoc1-c1ccccc1Cl)c1ccccn1 ZINC000076824371 257210946 /nfs/dbraw/zinc/21/09/46/257210946.db2.gz XIURJFMPZNDERO-GFCCVEGCSA-N -1 0 323.739 3.880 50 30 DHEARM O=C1c2cccc(Cl)c2O/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000299738142 257256166 /nfs/dbraw/zinc/25/61/66/257256166.db2.gz BFDQNYNVRNIZSH-QPEQYQDCSA-N -1 0 317.684 3.570 50 30 DHEARM O=C1c2cc(Cl)ccc2O/C1=C\c1cccc([O-])c1[N+](=O)[O-] ZINC000299738254 257256361 /nfs/dbraw/zinc/25/63/61/257256361.db2.gz NZBCCEHKJAHZJN-MLPAPPSSSA-N -1 0 317.684 3.570 50 30 DHEARM CCCCCCCN=Nc1nnc(Cc2ccccc2)c(=O)[n-]1 ZINC000038140862 519946057 /nfs/dbraw/zinc/94/60/57/519946057.db2.gz XZQJMGCHAHSRTJ-LDADJPATSA-N -1 0 313.405 3.536 50 30 DHEARM N#Cc1c(=O)[n-]cc(NN=C2CCCCC2)c1Nc1ccccc1 ZINC000000478429 563262371 /nfs/dbraw/zinc/26/23/71/563262371.db2.gz KCUDJLABTJMJJB-UHFFFAOYSA-N -1 0 321.384 3.722 50 30 DHEARM NC(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000000224039 563579410 /nfs/dbraw/zinc/57/94/10/563579410.db2.gz JOJAZEVKMOVCJK-CNHKJKLMSA-N -1 0 309.152 3.549 50 30 DHEARM C=C(C)Cn1c(=O)c2c([n-]c1=S)sc1c2CC[C@@H](C)C1 ZINC000002555280 563584879 /nfs/dbraw/zinc/58/48/79/563584879.db2.gz IZWMMCYDHMFZGM-SECBINFHSA-N -1 0 306.456 3.821 50 30 DHEARM CCCCc1c(C)c2ccc(OC)c(C(C)=N[O-])c2oc1=O ZINC000252623495 563610843 /nfs/dbraw/zinc/61/08/43/563610843.db2.gz OSYHJZZOECHPER-UHFFFAOYSA-N -1 0 303.358 3.651 50 30 DHEARM CC(=NNc1nnc2c3cc(C)ccc3nc-2[n-]1)c1cccs1 ZINC000252597283 563917451 /nfs/dbraw/zinc/91/74/51/563917451.db2.gz CRDUHOQVMKNQGK-UHFFFAOYSA-N -1 0 322.397 3.712 50 30 DHEARM CSc1nc(-c2ccc(Cl)cc2Cl)[n-]c(=O)c1C#N ZINC000008684358 563927577 /nfs/dbraw/zinc/92/75/77/563927577.db2.gz ZJDRRKOBOKEDDO-UHFFFAOYSA-N -1 0 312.181 3.750 50 30 DHEARM CCO[C@@H](C)c1ccc(-c2nc(C)c(C(=O)[O-])cc2C#N)cc1 ZINC000216051456 563941078 /nfs/dbraw/zinc/94/10/78/563941078.db2.gz KZRPZGZXYBIZCQ-LBPRGKRZSA-N -1 0 310.353 3.724 50 30 DHEARM COc1cc2c(cc1/C=C/C(=O)c1ccc(O)cc1)O[C@@H](C)C2 ZINC000014185593 1022301440 /nfs/dbraw/zinc/30/14/40/1022301440.db2.gz BGHFZLHUTFHYCL-ZCRIDZFUSA-N -1 0 310.349 3.620 50 30 DHEARM O=C([O-])c1ccc(/C=C\C(=O)c2nc3ccccc3s2)cc1 ZINC000096861697 185389911 /nfs/dbraw/zinc/38/99/11/185389911.db2.gz BJWUXWFKYRMWPB-YFHOEESVSA-N -1 0 309.346 3.891 50 30 DHEARM C=CCCC(=O)[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000073087516 191276856 /nfs/dbraw/zinc/27/68/56/191276856.db2.gz XTXSLAVWGOIVAS-UHFFFAOYSA-N -1 0 314.215 3.666 50 30 DHEARM Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCCO3)c([O-])c1 ZINC000004024311 181063692 /nfs/dbraw/zinc/06/36/92/181063692.db2.gz BPFPEYVFNYXCDM-QPJJXVBHSA-N -1 0 310.349 3.758 50 30 biogenic DHEARM Clc1cccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1 ZINC000004348949 181101164 /nfs/dbraw/zinc/10/11/64/181101164.db2.gz VPQJWVAXKCJFIA-GIJQJNRQSA-N -1 0 322.759 3.606 50 30 DHEARM C=CCn1c(=O)c2c3c(sc2[n-]c1=S)CO[C@](C)(CC)C3 ZINC000005059457 181198660 /nfs/dbraw/zinc/19/86/60/181198660.db2.gz PAMVWFOYXPELKF-OAHLLOKOSA-N -1 0 322.455 3.548 50 30 DHEARM CCCCOc1ccc(C=Nn2c(=S)[n-]nc2CC)cc1 ZINC000005848893 181288986 /nfs/dbraw/zinc/28/89/86/181288986.db2.gz IHFLWQFUBKGCRG-LFIBNONCSA-N -1 0 304.419 3.564 50 30 DHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/CC23CC4CC(CC(C4)C2)C3)c1 ZINC000019799748 182151527 /nfs/dbraw/zinc/15/15/27/182151527.db2.gz RUTHJMXVFKPVOT-VXLYETTFSA-N -1 0 314.385 3.936 50 30 DHEARM O=C([O-])CCOc1cccc(/C=C2\CCc3ccccc3C2=O)c1 ZINC000060212482 184145787 /nfs/dbraw/zinc/14/57/87/184145787.db2.gz BYTQNONRLYWNFW-FOWTUZBSSA-N -1 0 322.360 3.753 50 30 DHEARM C[C@H](CC(=O)C(C#N)=C([O-])c1ccsc1)c1ccc(F)cc1 ZINC000103590584 256576879 /nfs/dbraw/zinc/57/68/79/256576879.db2.gz SZSAYGDDPUEEQG-ABAIWWIYSA-N -1 0 315.369 3.973 50 30 DHEARM Cc1csc(C(C#N)=C([O-])c2ccccc2OC(C)C)n1 ZINC000075133531 257271225 /nfs/dbraw/zinc/27/12/25/257271225.db2.gz JFUKIELOSCGBLC-ZDUSSCGKSA-N -1 0 300.383 3.729 50 30 DHEARM Cc1ccc(S(=O)(=O)c2nc([S-])sc2Cl)cc1 ZINC000334158379 337383751 /nfs/dbraw/zinc/38/37/51/337383751.db2.gz JZKPTBLQJFPKKG-UHFFFAOYSA-O -1 0 306.841 3.784 50 30 DHEARM O=C1c2cccc3c2C(C(O)=CC3)C([O-])=C1Cc1ccccc1 ZINC000101492360 563557719 /nfs/dbraw/zinc/55/77/19/563557719.db2.gz KQFXVWXBWCFKME-UHFFFAOYSA-N -1 0 304.345 3.996 50 30 DHEARM C=CC[C@H]1c2cccc(C(=O)[O-])c2C(=O)N1c1cccc(C)c1 ZINC000000211897 563840749 /nfs/dbraw/zinc/84/07/49/563840749.db2.gz NOKCGLVJNGPDKO-INIZCTEOSA-N -1 0 307.349 3.971 50 30 DHEARM COc1ccc(-c2cc(-c3cccs3)c(C#N)c(=O)[n-]2)cc1 ZINC000000131410 563926536 /nfs/dbraw/zinc/92/65/36/563926536.db2.gz ITIMAEPZGRRLGG-UHFFFAOYSA-N -1 0 308.362 3.651 50 30 DHEARM CCC(CC)c1cc(C([O-])=C(C#N)c2nc(C)cs2)on1 ZINC000076763944 185039608 /nfs/dbraw/zinc/03/96/08/185039608.db2.gz FEEARNWTYLNNDX-LLVKDONJSA-N -1 0 303.387 3.833 50 30 DHEARM N#Cc1ccccc1S(=O)(=O)[N-]c1cccc2ccccc21 ZINC000003358170 181010937 /nfs/dbraw/zinc/01/09/37/181010937.db2.gz ONYYAJWGYMFTFM-UHFFFAOYSA-N -1 0 308.362 3.512 50 30 DHEARM O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1[O-] ZINC000004070532 181069379 /nfs/dbraw/zinc/06/93/79/181069379.db2.gz HXPUNVAMLYFSLK-ORCRQEGFSA-N -1 0 316.740 3.713 50 30 DHEARM O=C([O-])CCCCC(=NNc1ccc(F)cc1)c1ccccn1 ZINC000005322960 181229861 /nfs/dbraw/zinc/22/98/61/181229861.db2.gz NOKIIXBRUJOALZ-LTGZKZEYSA-N -1 0 315.348 3.682 50 30 DHEARM CC(C=Nn1c(=S)[n-]nc1-c1ccco1)=Cc1ccco1 ZINC000005665568 181269320 /nfs/dbraw/zinc/26/93/20/181269320.db2.gz UFYUATBSPRZJLR-BPNXTJCCSA-N -1 0 300.343 3.731 50 30 DHEARM COc1cccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c1 ZINC000005880421 181292611 /nfs/dbraw/zinc/29/26/11/181292611.db2.gz YSKGZGCSCUCBQS-GZTJUZNOSA-N -1 0 316.430 3.879 50 30 DHEARM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1 ZINC000006499588 181346583 /nfs/dbraw/zinc/34/65/83/181346583.db2.gz URVRQYARIFTBFL-LDADJPATSA-N -1 0 324.409 3.889 50 30 DHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/N=C2/C[C@H](c3ccccc3)N=N2)c1 ZINC000015856286 182021826 /nfs/dbraw/zinc/02/18/26/182021826.db2.gz OBQPOCLELMOPJG-DQTNCDJQSA-N -1 0 323.312 3.630 50 30 DHEARM CC(C)n1c2ccccc2nc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000019907705 182163277 /nfs/dbraw/zinc/16/32/77/182163277.db2.gz RTZZMPYWWUCJLC-VCHYOVAHSA-N -1 0 324.340 3.982 50 30 DHEARM O=C([O-])c1ccc(/C=C2\Oc3c(cccc3Cl)C2=O)cc1 ZINC000299738149 257255902 /nfs/dbraw/zinc/25/59/02/257255902.db2.gz BUBIWHRDPXQZGV-JYRVWZFOSA-N -1 0 300.697 3.654 50 30 DHEARM CCCCCCCSc1nnc(-c2ccccc2N)c(=O)[n-]1 ZINC000017357262 520066167 /nfs/dbraw/zinc/06/61/67/520066167.db2.gz HTEVUIFIPQXZPI-UHFFFAOYSA-N -1 0 318.446 3.889 50 30 DHEARM O=C(C=C(NCc1ccccc1)C(F)F)c1ccccc1[O-] ZINC000004955231 527592464 /nfs/dbraw/zinc/59/24/64/527592464.db2.gz YOPHJVJCLFVNHP-UVTDQMKNSA-N -1 0 303.308 3.514 50 30 DHEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(F)cc2)cc1 ZINC000001473695 563284365 /nfs/dbraw/zinc/28/43/65/563284365.db2.gz IYOBWEGUSQNFLY-VCHYOVAHSA-N -1 0 312.373 3.937 50 30 DHEARM COc1cc([O-])c(C(=O)/C=C\c2ccc(Cl)cc2)c(OC)c1 ZINC000107831843 563567250 /nfs/dbraw/zinc/56/72/50/563567250.db2.gz QCTNLFAZPZODLQ-YVMONPNESA-N -1 0 318.756 3.959 50 30 DHEARM Cc1ccc(C([O-])=C(C#N)C(=O)CCc2ccsc2)s1 ZINC000100871591 563646014 /nfs/dbraw/zinc/64/60/14/563646014.db2.gz ASGKGCAECUGLKJ-GFCCVEGCSA-N -1 0 303.408 3.642 50 30 DHEARM C[C@@H](CC(=O)C(C#N)=C([O-])c1ccsc1)c1ccc(F)cc1 ZINC000103590580 563670008 /nfs/dbraw/zinc/67/00/08/563670008.db2.gz SZSAYGDDPUEEQG-NHYWBVRUSA-N -1 0 315.369 3.973 50 30 DHEARM CCSCc1ccc(C([O-])=C(C#N)C(=O)NC(C)C)cc1 ZINC000064287432 563874583 /nfs/dbraw/zinc/87/45/83/563874583.db2.gz QHTSPCFIMSAMBZ-CQSZACIVSA-N -1 0 304.415 3.627 50 30 DHEARM Cc1ccc2nc(CC(=O)c3cc(C)ccc3C)c(=O)[nH]c2c1 ZINC000670416557 563938104 /nfs/dbraw/zinc/93/81/04/563938104.db2.gz IDZGVDPPXPDZBO-YVLHZVERSA-N -1 0 306.365 3.743 50 30 DHEARM O=C([O-])C(C(=O)/C=C\c1ccc(Cl)cc1)=C1SCS1 ZINC000033492715 1021476338 /nfs/dbraw/zinc/47/63/38/1021476338.db2.gz RRJKVUVGKGZVHA-UTCJRWHESA-N -1 0 312.799 3.656 50 30 DHEARM CN(C)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1 ZINC000001305604 180853625 /nfs/dbraw/zinc/85/36/25/180853625.db2.gz QTSVQZUWSPRAQN-LDADJPATSA-N -1 0 323.425 3.556 50 30 DHEARM N#CCCn1cc(/C=C\C(=O)[O-])c(-c2cccc3ccccc32)n1 ZINC000004455061 181110593 /nfs/dbraw/zinc/11/05/93/181110593.db2.gz TZEVUSGKZQZTCQ-KTKRTIGZSA-N -1 0 317.348 3.715 50 30 DHEARM COc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccc(C)cc1 ZINC000004899331 181170425 /nfs/dbraw/zinc/17/04/25/181170425.db2.gz GZISAVIYTQVALT-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM O=C([O-])c1ccc(NN=Cc2cccn2-c2ccccc2)cc1 ZINC000005516342 181252395 /nfs/dbraw/zinc/25/23/95/181252395.db2.gz FIQJHRMVHYJVRX-CPNJWEJPSA-N -1 0 305.337 3.622 50 30 DHEARM CC(C=Nn1c(=S)[n-]nc1-c1cccnc1)=Cc1ccco1 ZINC000005665553 181269182 /nfs/dbraw/zinc/26/91/82/181269182.db2.gz AUOLMYSBQWFIER-LQLUBKQVSA-N -1 0 311.370 3.533 50 30 DHEARM C=CCCC(=O)[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000089893937 192896616 /nfs/dbraw/zinc/89/66/16/192896616.db2.gz LUGUUQJZNQVRGY-UHFFFAOYSA-N -1 0 308.186 3.605 50 30 DHEARM O=c1c2ccccc2[n-]c(=S)n1N=Cc1ccc(Cl)cc1 ZINC000006161423 181317107 /nfs/dbraw/zinc/31/71/07/181317107.db2.gz DBJJUIGAWKZXID-RQZCQDPDSA-N -1 0 315.785 3.595 50 30 DHEARM CC[C@@H](C)Oc1cc(C([O-])=C(C#N)c2nc(C)cs2)ccn1 ZINC000097038909 256557677 /nfs/dbraw/zinc/55/76/77/256557677.db2.gz MCCZFOAUWSTTAX-DGCLKSJQSA-N -1 0 315.398 3.514 50 30 DHEARM CC(C)(C)c1ncc(/C=C\c2nc(C(=O)[O-])ccc2C#N)s1 ZINC000346787515 335441314 /nfs/dbraw/zinc/44/13/14/335441314.db2.gz FNHZOXMIJBIEGK-ALCCZGGFSA-N -1 0 313.382 3.576 50 30 DHEARM C=CCOc1c(CNc2cccc(C(=O)[O-])c2)cccc1OC ZINC000004661526 519003273 /nfs/dbraw/zinc/00/32/73/519003273.db2.gz VUVQPXNJHHSJQG-UHFFFAOYSA-N -1 0 313.353 3.570 50 30 aggregator DHEARM CCCc1nc(C)c(C([O-])=C(C#N)c2nc3ccccc3[nH]2)s1 ZINC000048813683 521494766 /nfs/dbraw/zinc/49/47/66/521494766.db2.gz VURVJOUVFWSLAD-LLVKDONJSA-N -1 0 324.409 3.770 50 30 DHEARM COc1ccc(-c2csc(C(C#N)=C([O-])c3ccoc3)n2)cc1 ZINC000058179749 523171234 /nfs/dbraw/zinc/17/12/34/523171234.db2.gz XIPBKIHDNHPMHD-CQSZACIVSA-N -1 0 324.361 3.902 50 30 DHEARM NC(=O)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000000046019 563211651 /nfs/dbraw/zinc/21/16/51/563211651.db2.gz OZYUEHIJLXKFLN-CNHKJKLMSA-N -1 0 309.152 3.549 50 30 DHEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2)cc1 ZINC000001241284 563279977 /nfs/dbraw/zinc/27/99/77/563279977.db2.gz NGUKNPMXWACWRW-LICLKQGHSA-N -1 0 310.382 3.504 50 30 DHEARM COc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1C ZINC000001475943 563284062 /nfs/dbraw/zinc/28/40/62/563284062.db2.gz ZAANXHLAEFXAGF-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM O=C(C=C([O-])c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1 ZINC000101355454 563654864 /nfs/dbraw/zinc/65/48/64/563654864.db2.gz ARMFYGSGXDWKRF-DHDCSXOGSA-N -1 0 319.719 3.742 50 30 DHEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)C[C@@H]1C=CCC1 ZINC000103513084 563669457 /nfs/dbraw/zinc/66/94/57/563669457.db2.gz SOMSBBKBOVSHJQ-UKRRQHHQSA-N -1 0 306.365 3.724 50 30 DHEARM O=C(CCc1ccc(Cl)s1)Nc1n[nH]c(C(F)(F)F)n1 ZINC000051266421 563670829 /nfs/dbraw/zinc/67/08/29/563670829.db2.gz RQLXTNWYXHJIGJ-UHFFFAOYSA-N -1 0 324.715 3.759 50 30 DHEARM COc1ccc(C2=C([O-])c3nc4ccccc4cc3C2=O)cc1 ZINC000075286848 1018446317 /nfs/dbraw/zinc/44/63/17/1018446317.db2.gz HMFWNVBEHDTRSF-UHFFFAOYSA-N -1 0 303.317 3.866 50 30 DHEARM COc1ccc(-c2c(C#N)c(SC)sc2C(=O)[O-])cc1 ZINC000000124901 1024500061 /nfs/dbraw/zinc/50/00/61/1024500061.db2.gz CGHMBDXBFGRSNF-UHFFFAOYSA-N -1 0 305.380 3.715 50 30 DHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc2n[nH]cc2c1 ZINC000005818089 1026415509 /nfs/dbraw/zinc/41/55/09/1026415509.db2.gz FEDXCOJAIBYBIM-YBFXNURJSA-N -1 0 317.352 3.513 50 30 DHEARM C=CCOc1ccc(CNc2cccc(C(=O)[O-])c2)cc1OC ZINC000002861323 180964291 /nfs/dbraw/zinc/96/42/91/180964291.db2.gz PYEHBWDHEDCXMS-UHFFFAOYSA-N -1 0 313.353 3.570 50 30 DHEARM CCc1n[n-]c(=S)n1N=Cc1ccc(Cl)c(Cl)c1 ZINC000005686829 181272070 /nfs/dbraw/zinc/27/20/70/181272070.db2.gz CYRYSZICRRDDKV-MKMNVTDBSA-N -1 0 301.202 3.692 50 30 DHEARM COc1ccc(C=CC([O-])=C2C(=O)c3ccccc3C2=O)cc1 ZINC000018324914 182101547 /nfs/dbraw/zinc/10/15/47/182101547.db2.gz ZWWBLXSZIVBASF-DHZHZOJOSA-N -1 0 306.317 3.600 50 30 biogenic DHEARM O=C([O-])[C@H](Cc1ccc(O)cc1)/N=C/c1ccc2ccccc2c1 ZINC000019893870 182161855 /nfs/dbraw/zinc/16/18/55/182161855.db2.gz JCMOAMHQUCBWHZ-IOVUBPJKSA-N -1 0 319.360 3.660 50 30 DHEARM N#CC(=C([O-])c1ncoc1-c1ccccc1Cl)c1ccccn1 ZINC000076824366 257211226 /nfs/dbraw/zinc/21/12/26/257211226.db2.gz XIURJFMPZNDERO-LBPRGKRZSA-N -1 0 323.739 3.880 50 30 DHEARM Cc1cc(/C=C2/C[C@@H](C(=O)[O-])c3ccccc3C2=O)ccc1C#N ZINC000328593104 257264832 /nfs/dbraw/zinc/26/48/32/257264832.db2.gz ACKBVGPVHYHKSQ-IDGGIGOKSA-N -1 0 317.344 3.705 50 30 DHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc1 ZINC000001247712 563280676 /nfs/dbraw/zinc/28/06/76/563280676.db2.gz VWVIYTHIOOHCDV-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM NC(=S)N=NCc1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000008579928 563348111 /nfs/dbraw/zinc/34/81/11/563348111.db2.gz ADXFRNKHMYIVPJ-OMCISZLKSA-N -1 0 314.197 3.832 50 30 aggregator DHEARM Cc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1Cl ZINC000100642448 563597679 /nfs/dbraw/zinc/59/76/79/563597679.db2.gz RWUKXLLHUPMEBG-LCYFTJDESA-N -1 0 313.740 3.746 50 30 DHEARM Cc1nc2cc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])ccc2s1 ZINC000003152607 563639891 /nfs/dbraw/zinc/63/98/91/563639891.db2.gz KSCGQYUWPIHMLW-LZYBPNLTSA-N -1 0 313.338 3.969 50 30 DHEARM N#CC(C(=O)c1ccco1)=C([O-])c1c[nH]c2cc(Cl)ccc21 ZINC000100864780 563646130 /nfs/dbraw/zinc/64/61/30/563646130.db2.gz GPOKDIHXTKHFMF-LLVKDONJSA-N -1 0 312.712 3.620 50 30 DHEARM COc1cccc(-c2cc(-c3cccs3)c(C#N)c(=O)[n-]2)c1 ZINC000001036646 563787543 /nfs/dbraw/zinc/78/75/43/563787543.db2.gz SOFXUHJECJDJQP-UHFFFAOYSA-N -1 0 308.362 3.651 50 30 DHEARM N#Cc1nc(-c2cccc3ccccc32)oc1NCCCC(=O)[O-] ZINC000238901380 563904284 /nfs/dbraw/zinc/90/42/84/563904284.db2.gz LTWTWGJHDMAJNB-UHFFFAOYSA-N -1 0 321.336 3.643 50 30 DHEARM CC(C)c1ccc(-c2nc(N3CCCCC3)[n-]c(=O)c2C#N)cc1 ZINC000008762822 563927516 /nfs/dbraw/zinc/92/75/16/563927516.db2.gz RPEQRRUOKCBHNN-UHFFFAOYSA-N -1 0 322.412 3.835 50 30 aggregator DHEARM CC[C@H](C)Oc1cc(C([O-])=C(C#N)c2nc(C)cs2)ccn1 ZINC000097038915 563937675 /nfs/dbraw/zinc/93/76/75/563937675.db2.gz MCCZFOAUWSTTAX-AAEUAGOBSA-N -1 0 315.398 3.514 50 30 DHEARM CSC(C)(C)C/N=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000089761604 1020047120 /nfs/dbraw/zinc/04/71/20/1020047120.db2.gz ZXEWEFAOXHHYHH-NSIKDUERSA-N -1 0 302.783 3.514 50 30 DHEARM O=C(C=Cc1cc(Cl)c2c(c1)OCCO2)c1sccc1[O-] ZINC000170598572 1041332448 /nfs/dbraw/zinc/33/24/48/1041332448.db2.gz UHXJTJIHSCMFCF-OWOJBTEDSA-N -1 0 322.769 3.774 50 30 DHEARM CCc1ccc(C([O-])=C(C#N)C(=O)NCc2ccccc2)cc1 ZINC000082076645 192354096 /nfs/dbraw/zinc/35/40/96/192354096.db2.gz HTHPTCYEXKYNQQ-KRWDZBQOSA-N -1 0 306.365 3.728 50 30 DHEARM O=C([O-])c1cc(Br)ccc1N=NC1CCCCC1 ZINC000004350629 181101414 /nfs/dbraw/zinc/10/14/14/181101414.db2.gz VMQIPBQIBXQQCZ-UHFFFAOYSA-N -1 0 311.179 3.879 50 30 DHEARM Cc1c(Cl)cccc1N=Cc1c([O-])c2ccccc2oc1=O ZINC000004384865 181104914 /nfs/dbraw/zinc/10/49/14/181104914.db2.gz YSZAOTRNZYPGHA-XFXZXTDPSA-N -1 0 313.740 3.746 50 30 DHEARM Clc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000006576320 181356589 /nfs/dbraw/zinc/35/65/89/181356589.db2.gz HLXWGDPPPMQQLQ-GIJQJNRQSA-N -1 0 322.759 3.606 50 30 DHEARM CCc1ccc(C=CC([O-])=C2C(=O)c3ccccc3C2=O)cc1 ZINC000100250755 193797811 /nfs/dbraw/zinc/79/78/11/193797811.db2.gz ANJMMLNYLVFNFX-VAWYXSNFSA-N -1 0 304.345 3.527 50 30 DHEARM CC[C@H](C(C)C)S(=O)(=O)[N-]C(=O)[C@@H](C)c1cccs1 ZINC000095399610 523817999 /nfs/dbraw/zinc/81/79/99/523817999.db2.gz XBPSAWKXHVIZKA-CMPLNLGQSA-N -1 0 303.449 3.573 50 30 DHEARM O=C([O-])CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1 ZINC000058984046 527592340 /nfs/dbraw/zinc/59/23/40/527592340.db2.gz AJLVWZTXBSHBRE-DTQAZKPQSA-N -1 0 322.360 3.753 50 30 DHEARM C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl ZINC000000001382 563211126 /nfs/dbraw/zinc/21/11/26/563211126.db2.gz AVOLMBLBETYQHX-UHFFFAOYSA-N -1 0 303.141 3.606 50 30 biogenic,fda DHEARM S=c1[n-]nc(-c2ccco2)n1N=Cc1ccccc1Cl ZINC000001243499 563279939 /nfs/dbraw/zinc/27/99/39/563279939.db2.gz AAIALWWZXMYMBZ-OVCLIPMQSA-N -1 0 304.762 3.736 50 30 DHEARM N#Cc1c(=O)[n-]c2c(c1-c1ccc(F)cc1)COc1ccccc1-2 ZINC000013657819 563468369 /nfs/dbraw/zinc/46/83/69/563468369.db2.gz VKTTZYDUPPEKOB-UHFFFAOYSA-N -1 0 318.307 3.612 50 30 DHEARM N#Cc1ccccc1NC(=O)c1c[n-]c2c(Cl)cccc2c1=O ZINC000013726437 563469114 /nfs/dbraw/zinc/46/91/14/563469114.db2.gz FRXUGFNVEXJQCE-UHFFFAOYSA-N -1 0 323.739 3.718 50 30 DHEARM N#CC(C(=O)[C@H]1C[C@H]1c1cccc(Cl)c1)=C([O-])c1ccco1 ZINC000247717055 563538041 /nfs/dbraw/zinc/53/80/41/563538041.db2.gz ODZLVQHAXYFAHO-IHRRRGAJSA-N -1 0 313.740 3.628 50 30 DHEARM CC1(C)Cc2ccccc2C(/C(=N\[O-])C(=O)c2ccccc2)=N1 ZINC000100573208 563551748 /nfs/dbraw/zinc/55/17/48/563551748.db2.gz IBEJPWVJHUEDLB-HEHNFIMWSA-N -1 0 306.365 3.524 50 30 DHEARM CCCCc1c(C)c2ccc(OC)c(/C(C)=N\[O-])c2oc1=O ZINC000100763888 563553441 /nfs/dbraw/zinc/55/34/41/563553441.db2.gz OSYHJZZOECHPER-WQRHYEAKSA-N -1 0 303.358 3.651 50 30 DHEARM C=CCc1c(C)nc(SC)nc1Nc1ccc(C(=O)[O-])cc1 ZINC000000243708 563580990 /nfs/dbraw/zinc/58/09/90/563580990.db2.gz IMEKNUNTEWXQJG-UHFFFAOYSA-N -1 0 315.398 3.677 50 30 DHEARM N#Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000003156572 563640257 /nfs/dbraw/zinc/64/02/57/563640257.db2.gz NQOOYGSNUILLMD-UHFFFAOYSA-N -1 0 307.136 3.823 50 30 DHEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)[C@H]1CC=CCC1 ZINC000103513046 563669005 /nfs/dbraw/zinc/66/90/05/563669005.db2.gz GHFGBSGSVOYXJT-ZFWWWQNUSA-N -1 0 306.365 3.724 50 30 DHEARM N#Cc1c(SCC(=O)[O-])nc(-c2ccccc2)c2c1CCCC2 ZINC000000545803 563669381 /nfs/dbraw/zinc/66/93/81/563669381.db2.gz CQPXVRYTYWUGTL-UHFFFAOYSA-N -1 0 324.405 3.676 50 30 DHEARM C=CC[C@@H]1c2cccc(C(=O)[O-])c2C(=O)N1c1ccc(F)cc1 ZINC000000209379 563840780 /nfs/dbraw/zinc/84/07/80/563840780.db2.gz ZJSSRSPXIHWELZ-OAHLLOKOSA-N -1 0 311.312 3.802 50 30 DHEARM CC1(C)Cc2ccccc2C(/C(=N/[O-])C(=O)c2ccccc2)=N1 ZINC000013381953 563909660 /nfs/dbraw/zinc/90/96/60/563909660.db2.gz IBEJPWVJHUEDLB-FXBPSFAMSA-N -1 0 306.365 3.524 50 30 DHEARM CC(=NNc1nnc2c3cc(C)ccc3nc-2[n-]1)c1ccc(C)o1 ZINC000252593822 563917417 /nfs/dbraw/zinc/91/74/17/563917417.db2.gz BMOSFJNGNXKZJH-UHFFFAOYSA-N -1 0 320.356 3.552 50 30 DHEARM N#Cc1c(=O)[n-]c(-c2ccc(Cl)cc2)cc1-c1cccnc1 ZINC000000159087 563926672 /nfs/dbraw/zinc/92/66/72/563926672.db2.gz BOTGXWCGKOWBBC-UHFFFAOYSA-N -1 0 307.740 3.629 50 30 DHEARM N#Cc1c(Nc2cccc(Cl)c2)sc2c1[nH]c(=O)cc2[O-] ZINC000012428740 563928579 /nfs/dbraw/zinc/92/85/79/563928579.db2.gz PVUNIVFIMZWLRV-UHFFFAOYSA-N -1 0 317.757 3.976 50 30 DHEARM N#Cc1c(=O)[n-]c2c(c1-c1cccs1)COc1ccccc1-2 ZINC000002523214 563938417 /nfs/dbraw/zinc/93/84/17/563938417.db2.gz FYAXDEZUPGYWIY-UHFFFAOYSA-N -1 0 306.346 3.534 50 30 DHEARM [O-]N=C(Cc1nc2ccccc2n1C(F)F)c1ccccc1 ZINC000606355901 1019540834 /nfs/dbraw/zinc/54/08/34/1019540834.db2.gz UZKNCWWTXPZHJE-UHFFFAOYSA-N -1 0 301.296 3.852 50 30 DHEARM CC(C)(C)c1ncc(/C=C/c2nc(C(=O)[O-])ccc2C#N)s1 ZINC000170633480 197797224 /nfs/dbraw/zinc/79/72/24/197797224.db2.gz FNHZOXMIJBIEGK-FNORWQNLSA-N -1 0 313.382 3.576 50 30 DHEARM C/C(=N\OCc1cccc(C(=O)[O-])c1)c1ccc(Cl)cc1 ZINC000004284560 181092928 /nfs/dbraw/zinc/09/29/28/181092928.db2.gz QAZWGFGJOJFUGT-WOJGMQOQSA-N -1 0 303.745 3.979 50 30 DHEARM N#CC(C#N)[C@H](c1c(=O)[nH][n-]c1-c1ccccc1)c1ccccc1 ZINC000004730236 181143752 /nfs/dbraw/zinc/14/37/52/181143752.db2.gz GRWPLOIWYHFJHB-MRXNPFEDSA-N -1 0 314.348 3.578 50 30 DHEARM Cc1cccc(/C=C(\C(=O)C(=O)[O-])c2ccc3ccccc3n2)c1 ZINC000004882627 181167665 /nfs/dbraw/zinc/16/76/65/181167665.db2.gz UREVJWGMFDQGHP-VBKFSLOCSA-N -1 0 317.344 3.738 50 30 DHEARM COc1ccccc1C=Nn1c(=S)[n-]nc1-c1cccc(C)c1 ZINC000005981746 181303656 /nfs/dbraw/zinc/30/36/56/181303656.db2.gz HRYWNMPNHAMJLH-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM Cc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1F ZINC000005981883 181303721 /nfs/dbraw/zinc/30/37/21/181303721.db2.gz URTFJXVJJIPNAK-VCHYOVAHSA-N -1 0 312.373 3.937 50 30 DHEARM Cc1ccc(O)c(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1 ZINC000006556637 181354497 /nfs/dbraw/zinc/35/44/97/181354497.db2.gz QXRLOFAQFHZMRG-LICLKQGHSA-N -1 0 310.382 3.504 50 30 DHEARM Cc1ccccc1S(=O)(=O)[N-]C(=O)CCCc1ccccc1 ZINC000048425751 256535718 /nfs/dbraw/zinc/53/57/18/256535718.db2.gz OAGDZNPYJVSCQV-UHFFFAOYSA-N -1 0 317.410 3.663 50 30 DHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Cl)cc1 ZINC000100005777 256559582 /nfs/dbraw/zinc/55/95/82/256559582.db2.gz QAHCPUGALINKMY-CYVLTUHYSA-N -1 0 312.760 3.531 50 30 DHEARM C=C[C@H](CC(=O)[N-]S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000095443008 257272113 /nfs/dbraw/zinc/27/21/13/257272113.db2.gz WIXLFPQZUIJZKG-CQSZACIVSA-N -1 0 315.394 3.692 50 30 DHEARM Cc1ccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)c(C)c1 ZINC000008133253 331505650 /nfs/dbraw/zinc/50/56/50/331505650.db2.gz FZVAOKKKFYYZIA-JXMROGBWSA-N -1 0 310.349 3.663 50 30 DHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2C)cc1 ZINC000001293721 563280731 /nfs/dbraw/zinc/28/07/31/563280731.db2.gz NCVXDJJOSSDVGE-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM Oc1cccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c1 ZINC000001475369 563284202 /nfs/dbraw/zinc/28/42/02/563284202.db2.gz HOMCFZHDRYHTGR-MHWRWJLKSA-N -1 0 302.403 3.576 50 30 DHEARM O=C(C=C([O-])c1ccc(Cl)cc1)C(=O)Nc1ccccc1 ZINC000100331080 563549830 /nfs/dbraw/zinc/54/98/30/563549830.db2.gz WZNQRXWJYFRHRS-GDNBJRDFSA-N -1 0 301.729 3.603 50 30 DHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/N=C2\C[C@@H](c3ccccc3)N=N2)c1 ZINC000100821775 563553874 /nfs/dbraw/zinc/55/38/74/563553874.db2.gz OBQPOCLELMOPJG-PTAGPQQBSA-N -1 0 323.312 3.630 50 30 DHEARM Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccccc1 ZINC000103502265 563668819 /nfs/dbraw/zinc/66/88/19/563668819.db2.gz SRHHFFWZLSDFEH-HNNXBMFYSA-N -1 0 302.333 3.682 50 30 DHEARM CC[C@H](C(=O)[N-]S(=O)(=O)c1cccs1)c1ccccc1 ZINC000048427135 563698870 /nfs/dbraw/zinc/69/88/70/563698870.db2.gz SBJPBYCPGLDOLK-LBPRGKRZSA-N -1 0 309.412 3.587 50 30 DHEARM N#Cc1cc(NC2CCC(C(=O)[O-])CC2)ccc1C(F)(F)F ZINC000261817827 563937592 /nfs/dbraw/zinc/93/75/92/563937592.db2.gz AMFVAIHWLVARDK-UHFFFAOYSA-N -1 0 312.291 3.632 50 30 DHEARM O=C([O-])c1ccc(/C=C2\CSc3ccc(F)cc3C2=O)cc1 ZINC000007713541 956881081 /nfs/dbraw/zinc/88/10/81/956881081.db2.gz AXVMJJKUPVFLIU-KPKJPENVSA-N -1 0 314.337 3.896 50 30 DHEARM CSc1ccc(/C=C\C(=O)c2ccc([O-])c([N+](=O)[O-])c2)s1 ZINC000798230659 1037867932 /nfs/dbraw/zinc/86/79/32/1037867932.db2.gz CXXGVWRLJCMBOC-UTCJRWHESA-N -1 0 321.379 3.980 50 30 DHEARM Cc1cc([N+](=O)[O-])cc(/N=C/c2cc(Cl)ccc2O)c1[O-] ZINC000095482071 185373884 /nfs/dbraw/zinc/37/38/84/185373884.db2.gz HVMOSCUGEAXEHJ-FRKPEAEDSA-N -1 0 306.705 3.718 50 30 DHEARM [O-]c1c(Cl)cc(Cl)cc1CN=Nc1ccc(Cl)nn1 ZINC000004947418 181178247 /nfs/dbraw/zinc/17/82/47/181178247.db2.gz SGXVUVPJMPIKFN-PJQLUOCWSA-N -1 0 317.563 3.588 50 30 DHEARM Cc1ccc(NN=C(CCCCC(=O)[O-])c2ccccn2)cc1 ZINC000005323383 181229840 /nfs/dbraw/zinc/22/98/40/181229840.db2.gz BMVJPCHIZHZLEM-HEHNFIMWSA-N -1 0 311.385 3.851 50 30 DHEARM Cc1c(C=NNc2ccc(C(=O)[O-])cc2)c2ccccc2n1C ZINC000005516606 181252639 /nfs/dbraw/zinc/25/26/39/181252639.db2.gz OBUSGVGUBNMRSQ-YBFXNURJSA-N -1 0 307.353 3.631 50 30 DHEARM Cc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)c1 ZINC000005969757 181302288 /nfs/dbraw/zinc/30/22/88/181302288.db2.gz NAXPPNXDAMQARB-VCHYOVAHSA-N -1 0 312.373 3.937 50 30 DHEARM Cc1cc(S(=O)(=O)[N-]C(=O)C2CCCC2)c(Cl)cc1F ZINC000096474940 193661039 /nfs/dbraw/zinc/66/10/39/193661039.db2.gz ODQJYHQKPUQAEX-UHFFFAOYSA-N -1 0 319.785 3.623 50 30 DHEARM C=CCc1c(C)nc2c(-c3cccc(Cl)c3)c(C)[n-]n2c1=O ZINC000009935350 181649153 /nfs/dbraw/zinc/64/91/53/181649153.db2.gz JMBBXNSRLYMDGA-UHFFFAOYSA-N -1 0 313.788 3.688 50 30 DHEARM O=C([O-])c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000016699636 182058132 /nfs/dbraw/zinc/05/81/32/182058132.db2.gz DPNSNZZTWGHWJB-LZYBPNLTSA-N -1 0 320.142 3.604 50 30 DHEARM O=C1Nc2ccccc2C1=N[N-]c1nc(-c2ccccc2)cs1 ZINC000018208737 182098825 /nfs/dbraw/zinc/09/88/25/182098825.db2.gz FAJDUCNQJSPBBT-UHFFFAOYSA-N -1 0 320.377 3.578 50 30 DHEARM O=C([O-])[C@@H](Cc1ccc(O)cc1)/N=C/c1ccc2ccccc2c1 ZINC000019893868 182161378 /nfs/dbraw/zinc/16/13/78/182161378.db2.gz JCMOAMHQUCBWHZ-DBRLUCFCSA-N -1 0 319.360 3.660 50 30 DHEARM Cc1ccc(S(=O)(=O)[N-]C(=O)CCCc2ccccc2)cc1 ZINC000048422548 256536192 /nfs/dbraw/zinc/53/61/92/256536192.db2.gz RWXYMRILIWRBFE-UHFFFAOYSA-N -1 0 317.410 3.663 50 30 DHEARM Cc1csc(C(C#N)=C([O-])c2ncoc2-c2ccc(C)cc2)n1 ZINC000076763253 257211107 /nfs/dbraw/zinc/21/11/07/257211107.db2.gz WOSRFHXTXGCKTG-CYBMUJFWSA-N -1 0 323.377 3.905 50 30 DHEARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(C)cn1 ZINC000013124423 563377818 /nfs/dbraw/zinc/37/78/18/563377818.db2.gz OGWAHNGRDCFQNI-RGVLZGJSSA-N -1 0 306.369 3.649 50 30 DHEARM O=c1oc2ccccc2c([O-])c1C=Nc1cccc2ccccc21 ZINC000013483749 563382613 /nfs/dbraw/zinc/38/26/13/563382613.db2.gz FNTPIESPSAUMAA-VBKFSLOCSA-N -1 0 315.328 3.938 50 30 DHEARM COc1ccccc1-c1cc(-c2cccs2)[n-]c(=O)c1C#N ZINC000013920303 563479566 /nfs/dbraw/zinc/47/95/66/563479566.db2.gz QDDUQPVTFBHIKP-UHFFFAOYSA-N -1 0 308.362 3.651 50 30 DHEARM O=C1/C(=N\[O-])c2cc(Cl)ccc2N1Cc1ccc(Cl)cc1 ZINC000100324100 563592192 /nfs/dbraw/zinc/59/21/92/563592192.db2.gz JUQXAIBUHNILNF-JXAWBTAJSA-N -1 0 321.163 3.719 50 30 DHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc2n[nH]cc2c1 ZINC000252601927 563610929 /nfs/dbraw/zinc/61/09/29/563610929.db2.gz FEDXCOJAIBYBIM-UHFFFAOYSA-N -1 0 317.352 3.513 50 30 DHEARM CC1(C)CCSc2ccc(C#Cc3ccc(C(=O)[O-])cn3)cc21 ZINC000000024890 563774958 /nfs/dbraw/zinc/77/49/58/563774958.db2.gz IQIBKLWBVJPOQO-UHFFFAOYSA-N -1 0 323.417 3.953 50 30 world DHEARM Cc1ccc(-c2noc(C(C#N)=C([O-])c3ccccc3)n2)cc1 ZINC000012699423 563812160 /nfs/dbraw/zinc/81/21/60/563812160.db2.gz JZJKHMRCWMCRSD-OAHLLOKOSA-N -1 0 303.321 3.535 50 30 DHEARM C#C[C@@](C)(CC)OC([O-])=NC(=O)c1c(Cl)cccc1Cl ZINC000002161442 563842043 /nfs/dbraw/zinc/84/20/43/563842043.db2.gz USADHUGERSGTMM-AWEZNQCLSA-N -1 0 314.168 3.662 50 30 DHEARM CCN(CC)c1ccc(/C=N/c2ccc(C(=O)[O-])c(O)c2)cc1 ZINC000002154753 563915698 /nfs/dbraw/zinc/91/56/98/563915698.db2.gz HQOYYEVJZFIXHT-XDHOZWIPSA-N -1 0 312.369 3.687 50 30 DHEARM [O-]c1c(Cl)cccc1C=Nc1ccc(N2CCOCC2)cc1 ZINC000252630038 563919471 /nfs/dbraw/zinc/91/94/71/563919471.db2.gz UTCGDADJYJFHOU-UHFFFAOYSA-N -1 0 316.788 3.633 50 30 DHEARM Cc1cc(/C=C2\C[C@@H](C(=O)[O-])c3ccccc3C2=O)ccc1C#N ZINC000606442562 1019540804 /nfs/dbraw/zinc/54/08/04/1019540804.db2.gz ACKBVGPVHYHKSQ-IKFRKZOMSA-N -1 0 317.344 3.705 50 30 DHEARM COc1ccc(/C=C2\C(=O)c3c(c(F)ccc3O)[C@@H]2C)cc1O ZINC000014185610 1022301273 /nfs/dbraw/zinc/30/12/73/1022301273.db2.gz GOXZWJAFVXQRFV-MDXIRLPMSA-N -1 0 314.312 3.629 50 30 DHEARM COc1ccc(OC)c(/C=C/C(=O)c2cc(Cl)ccc2[O-])c1 ZINC000048057019 1025485416 /nfs/dbraw/zinc/48/54/16/1025485416.db2.gz ZXXFHPHXZTUUKX-ZZXKWVIFSA-N -1 0 318.756 3.959 50 30 DHEARM CCOc1ccc(-c2cc(-c3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000000562779 180822124 /nfs/dbraw/zinc/82/21/24/180822124.db2.gz ULBYHYYWYNREFO-UHFFFAOYSA-N -1 0 316.360 3.979 50 30 DHEARM Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(O)cc1 ZINC000001307175 180854465 /nfs/dbraw/zinc/85/44/65/180854465.db2.gz KQDIVKHEKNWGPT-LICLKQGHSA-N -1 0 310.382 3.504 50 30 DHEARM O=C([O-])c1cccc(NN=Cc2ccc(OC(F)(F)F)cc2)c1 ZINC000003909583 181057421 /nfs/dbraw/zinc/05/74/21/181057421.db2.gz NUHLAYHIDANNAI-DJKKODMXSA-N -1 0 324.258 3.729 50 30 DHEARM O=C([O-])c1cc(/N=C/c2c(O)ccc3ccccc32)ccc1O ZINC000004737866 181144405 /nfs/dbraw/zinc/14/44/05/181144405.db2.gz ZREBRCBKSUZSLW-VXLYETTFSA-N -1 0 307.305 3.700 50 30 DHEARM O=C1/C(=N\[O-])c2ccccc2N1Cc1ccc(Cl)cc1Cl ZINC000005770842 181282175 /nfs/dbraw/zinc/28/21/75/181282175.db2.gz GBRKZCDVNNWGRO-JXAWBTAJSA-N -1 0 321.163 3.719 50 30 DHEARM O=C([O-])COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 ZINC000006225245 181320969 /nfs/dbraw/zinc/32/09/69/181320969.db2.gz UFSLJQCZRHNOAH-XCVCLJGOSA-N -1 0 316.740 3.700 50 30 DHEARM Cc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1O ZINC000006557023 181353992 /nfs/dbraw/zinc/35/39/92/181353992.db2.gz DZCXLZLJRVUNRA-LICLKQGHSA-N -1 0 310.382 3.504 50 30 DHEARM O=C([O-])C(CC(=O)c1ccccc1)=Nc1ccc(Cl)cc1 ZINC000020166027 182194133 /nfs/dbraw/zinc/19/41/33/182194133.db2.gz UWDAMAVHCIXWLQ-UVTDQMKNSA-N -1 0 301.729 3.603 50 30 DHEARM Cc1cc(C(=O)/C=C/c2ccc(OCC(=O)[O-])cc2)c(C)s1 ZINC000007007726 526197591 /nfs/dbraw/zinc/19/75/91/526197591.db2.gz OPQNLTPBUBLROG-VMPITWQZSA-N -1 0 316.378 3.724 50 30 DHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2C)cc1 ZINC000001241083 563279864 /nfs/dbraw/zinc/27/98/64/563279864.db2.gz VQMNSCHXBWACCK-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM C=CCOc1c(CNc2ccc(C(=O)[O-])cc2)cccc1OC ZINC000002860692 563315495 /nfs/dbraw/zinc/31/54/95/563315495.db2.gz SKGMDYGVFXGBIS-UHFFFAOYSA-N -1 0 313.353 3.570 50 30 DHEARM O=C([O-])c1ccc(/C=C2\CCOc3ccc(F)cc3C2=O)cc1 ZINC000012853723 563374842 /nfs/dbraw/zinc/37/48/42/563374842.db2.gz ZLNRBXRWSYBYPR-UKTHLTGXSA-N -1 0 312.296 3.573 50 30 DHEARM O=CC(N=Nc1ccccc1)=C([O-])c1ccc(Cl)cc1Cl ZINC000100392799 563550189 /nfs/dbraw/zinc/55/01/89/563550189.db2.gz TXVTVKXKFAFRJP-XMHGGMMESA-N -1 0 321.163 3.843 50 30 DHEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2ccc(C)c(F)c2)s1 ZINC000100871583 563646136 /nfs/dbraw/zinc/64/61/36/563646136.db2.gz ADCJCEYXYMHWNI-GFCCVEGCSA-N -1 0 301.342 3.709 50 30 DHEARM Cc1ccc(NC(=O)C(=O)C=C([O-])c2ccccc2)c(Cl)c1 ZINC000101355147 563654968 /nfs/dbraw/zinc/65/49/68/563654968.db2.gz KSHKWJPMOSBFBV-YBEGLDIGSA-N -1 0 315.756 3.912 50 30 DHEARM Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccccc1 ZINC000103502267 563668782 /nfs/dbraw/zinc/66/87/82/563668782.db2.gz SRHHFFWZLSDFEH-OAHLLOKOSA-N -1 0 302.333 3.682 50 30 DHEARM O=C([O-])c1ccc(/C=C2\Oc3ccc(Cl)cc3C2=O)cc1 ZINC000168681147 563864112 /nfs/dbraw/zinc/86/41/12/563864112.db2.gz KMPQXTGIPPEMBN-AUWJEWJLSA-N -1 0 300.697 3.654 50 30 DHEARM N#Cc1c(=O)[n-]c2c(c1-c1cccs1)CCc1ccccc1-2 ZINC000000159929 563926668 /nfs/dbraw/zinc/92/66/68/563926668.db2.gz QIFFFEFNHMDPIV-UHFFFAOYSA-N -1 0 304.374 3.741 50 30 DHEARM N#Cc1c(=O)[n-]c2c(c1-c1cccnc1)CSc1ccccc1-2 ZINC000000159718 563926678 /nfs/dbraw/zinc/92/66/78/563926678.db2.gz HHSLTISAGULVMZ-UHFFFAOYSA-N -1 0 317.373 3.581 50 30 DHEARM Cc1csc(C(C#N)=C([O-])c2cc(Cl)cc([N+](=O)[O-])c2)n1 ZINC000077865204 563961009 /nfs/dbraw/zinc/96/10/09/563961009.db2.gz OZBQZWBXEXCLBL-NSHDSACASA-N -1 0 321.745 3.503 50 30 DHEARM COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OC(F)F ZINC000005128128 1032606074 /nfs/dbraw/zinc/60/60/74/1032606074.db2.gz JMBNLGXOJOXSCE-KRXBUXKQSA-N -1 0 320.291 3.898 50 30 DHEARM O=C([O-])CSc1ccc(C(=O)/C=C/c2cccs2)cc1F ZINC000012941468 1029932616 /nfs/dbraw/zinc/93/26/16/1029932616.db2.gz FAVLCPNBZNCYLK-SNAWJCMRSA-N -1 0 322.382 3.960 50 30 DHEARM O=C(C=Cc1cc([N+](=O)[O-])ccc1Cl)c1sccc1[O-] ZINC000170598571 1041331960 /nfs/dbraw/zinc/33/19/60/1041331960.db2.gz ZMOMTCWPPNHPKJ-DAFODLJHSA-N -1 0 309.730 3.911 50 30 DHEARM CC(C)c1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000095482085 185373863 /nfs/dbraw/zinc/37/38/63/185373863.db2.gz MBLCMTJMITUMMH-RQZCQDPDSA-N -1 0 300.314 3.880 50 30 DHEARM O=C([O-])Cc1ccc(/N=C/c2ccc(Br)cc2)cc1 ZINC000002546402 180934060 /nfs/dbraw/zinc/93/40/60/180934060.db2.gz XNPCUZKZRQRUAN-LICLKQGHSA-N -1 0 318.170 3.827 50 30 DHEARM O=C([O-])c1cccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000004181244 181082299 /nfs/dbraw/zinc/08/22/99/181082299.db2.gz WYZXXHYIPUSLOO-LZYBPNLTSA-N -1 0 304.689 3.697 50 30 DHEARM Cc1ccc(C=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)cc1 ZINC000004611302 181129400 /nfs/dbraw/zinc/12/94/00/181129400.db2.gz RSDQICZCBZPBFP-VXLYETTFSA-N -1 0 316.368 3.569 50 30 DHEARM C=C(C)Cn1c(=O)c2c([n-]c1=S)sc1c2CCCCC1 ZINC000004907121 181171785 /nfs/dbraw/zinc/17/17/85/181171785.db2.gz NEHXWMRYPGLEOA-UHFFFAOYSA-N -1 0 306.456 3.966 50 30 DHEARM Cn1c(C(=O)C(C#N)=C([O-])c2ccc(F)cc2)cc2ccccc21 ZINC000103590556 256576770 /nfs/dbraw/zinc/57/67/70/256576770.db2.gz DRNXEAFRNSWKHY-OAHLLOKOSA-N -1 0 320.323 3.523 50 30 DHEARM O=C1c2cc(Cl)ccc2O/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000299738134 257256869 /nfs/dbraw/zinc/25/68/69/257256869.db2.gz ASHODAUAUGCHMZ-NSIKDUERSA-N -1 0 317.684 3.570 50 30 DHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccccc2OC(F)F)c1 ZINC000102417593 563559544 /nfs/dbraw/zinc/55/95/44/563559544.db2.gz AGYGDLSTMPQYEX-CAOOACKPSA-N -1 0 308.240 3.652 50 30 DHEARM C=CC[C@@H]1c2cccc(C(=O)[O-])c2C(=O)N1c1cccc(OC)c1 ZINC000000211894 563578771 /nfs/dbraw/zinc/57/87/71/563578771.db2.gz PDSXXDOIHKJRKJ-MRXNPFEDSA-N -1 0 323.348 3.671 50 30 DHEARM CCOc1cc(/C=C/C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000000233428 563579936 /nfs/dbraw/zinc/57/99/36/563579936.db2.gz SOENLZZSLXDGSL-CSKARUKUSA-N -1 0 323.348 3.634 50 30 biogenic DHEARM N#CC(=C([O-])c1scnc1Cl)c1nc2ccccc2s1 ZINC000048310788 563695785 /nfs/dbraw/zinc/69/57/85/563695785.db2.gz IQDSXAVBZUGJKW-ZETCQYMHSA-N -1 0 319.798 3.896 50 30 DHEARM O=C(CC1CCCC1)[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000048518074 563699438 /nfs/dbraw/zinc/69/94/38/563699438.db2.gz DVRFAYLSISMDTK-UHFFFAOYSA-N -1 0 301.795 3.566 50 30 DHEARM O=[N+]([O-])c1ccc(/C=N/c2ccccc2[S-])c([N+](=O)[O-])c1 ZINC000025668098 563847917 /nfs/dbraw/zinc/84/79/17/563847917.db2.gz UACCXDXHZUJDSI-RIYZIHGNSA-N -1 0 303.299 3.542 50 30 DHEARM O=C([O-])c1ccc(NN=Cc2cccc(Br)c2)cc1 ZINC000032227852 563945611 /nfs/dbraw/zinc/94/56/11/563945611.db2.gz NMSIUZJXVSRACY-SXGWCWSVSA-N -1 0 319.158 3.593 50 30 DHEARM O=C1/C(=N\[O-])c2ccccc2N1Cc1ccc(Cl)c(Cl)c1 ZINC000008577816 563949217 /nfs/dbraw/zinc/94/92/17/563949217.db2.gz ZXVBFAKIXMFJNH-JXAWBTAJSA-N -1 0 321.163 3.719 50 30 DHEARM CCCCCCCCCCCCOCCOS(=O)(=O)[O-] ZINC000095669590 185382994 /nfs/dbraw/zinc/38/29/94/185382994.db2.gz QTDIEDOANJISNP-UHFFFAOYSA-N -1 0 310.456 3.743 50 30 DHEARM C[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc21)C(=O)[O-] ZINC000082108703 192356207 /nfs/dbraw/zinc/35/62/07/192356207.db2.gz GEJCGYWTMSLABO-LBPRGKRZSA-N -1 0 320.348 3.680 50 30 DHEARM O=C([O-])c1ccc(NN=Cc2cccc(C(F)(F)F)c2)cc1 ZINC000003909588 181057607 /nfs/dbraw/zinc/05/76/07/181057607.db2.gz FLCCZJSEQBXNBG-DJKKODMXSA-N -1 0 308.259 3.850 50 30 DHEARM O=C([O-])c1ccccc1/N=C/c1cc(Br)ccc1O ZINC000005514822 181252542 /nfs/dbraw/zinc/25/25/42/181252542.db2.gz NQGZOBSSPFKBAH-LZYBPNLTSA-N -1 0 320.142 3.604 50 30 DHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(C)c2)c1 ZINC000005969754 181302219 /nfs/dbraw/zinc/30/22/19/181302219.db2.gz YYABULIWNAUGTJ-WOJGMQOQSA-N -1 0 324.409 3.807 50 30 DHEARM N#CC(=C([O-])c1cc2ccccc2o1)c1nc2ccccc2[nH]1 ZINC000006590516 181358423 /nfs/dbraw/zinc/35/84/23/181358423.db2.gz CGJGPTPAVYPWHG-LBPRGKRZSA-N -1 0 301.305 3.799 50 30 DHEARM CCc1ccc(/C=C/C(=O)c2ccc(O[C@H](C)C(=O)[O-])cc2)cc1 ZINC000006649463 181365465 /nfs/dbraw/zinc/36/54/65/181365465.db2.gz DGAXHWAWLJCYHO-MAUPQMMJSA-N -1 0 324.376 3.997 50 30 DHEARM Cc1nn(C(C)C)c(C)c1C(=O)/C=C/c1cccc(C(=O)[O-])c1 ZINC000126409042 256586509 /nfs/dbraw/zinc/58/65/09/256586509.db2.gz VALOETBLRXHTAL-CMDGGOBGSA-N -1 0 312.369 3.675 50 30 DHEARM O=C1c2cc(Cl)ccc2O/C1=C\c1ccc([N+](=O)[O-])c([O-])c1 ZINC000299738205 257256010 /nfs/dbraw/zinc/25/60/10/257256010.db2.gz JFXWEBXYTKDXAX-NSIKDUERSA-N -1 0 317.684 3.570 50 30 DHEARM N#Cc1cnc([N-]c2nc3ccccc3o2)nc1-c1ccccc1 ZINC000018169481 431619378 /nfs/dbraw/zinc/61/93/78/431619378.db2.gz ASNDNIVCIYLZAQ-UHFFFAOYSA-N -1 0 313.320 3.900 50 30 DHEARM CC(=O)Nc1ccc([O-])c(C(=O)/C=C/c2ccc(Cl)cc2)c1 ZINC000032502212 519727698 /nfs/dbraw/zinc/72/76/98/519727698.db2.gz DOMCGYFSEHYYQF-XBXARRHUSA-N -1 0 315.756 3.900 50 30 DHEARM O=C([O-])CCCCC(N=Nc1ccccc1F)c1ccccn1 ZINC000013555925 527576846 /nfs/dbraw/zinc/57/68/46/527576846.db2.gz YGKOPZGJYWFPRC-PGMHBOJBSA-N -1 0 315.348 3.682 50 30 DHEARM N#CC(C(=O)c1ccco1)=C([O-])c1c[nH]c2cc(Cl)ccc21 ZINC000100864778 563645729 /nfs/dbraw/zinc/64/57/29/563645729.db2.gz GPOKDIHXTKHFMF-NSHDSACASA-N -1 0 312.712 3.620 50 30 DHEARM Cc1ccc(C)c(NC(=O)C(=O)C=C([O-])c2ccc(F)cc2)c1 ZINC000101355164 563654769 /nfs/dbraw/zinc/65/47/69/563654769.db2.gz HJYXGQMVDJXEKE-YVLHZVERSA-N -1 0 313.328 3.706 50 30 DHEARM N#Cc1cc2c(nc1S[C@H](C(=O)[O-])c1ccccc1)CCCC2 ZINC000000809358 563718627 /nfs/dbraw/zinc/71/86/27/563718627.db2.gz PYRDHYMEBIYLBW-INIZCTEOSA-N -1 0 324.405 3.750 50 30 DHEARM N#CCc1ccc(NC(=O)CC2(CC(=O)[O-])CCCCC2)cc1 ZINC000029010847 563757175 /nfs/dbraw/zinc/75/71/75/563757175.db2.gz ZZMSZSWKQBPUCL-UHFFFAOYSA-N -1 0 314.385 3.506 50 30 DHEARM O=C(C=Cc1cc(Cl)c2c(c1)OCCO2)c1sccc1[O-] ZINC000606443680 1019544123 /nfs/dbraw/zinc/54/41/23/1019544123.db2.gz UHXJTJIHSCMFCF-UPHRSURJSA-N -1 0 322.769 3.774 50 30 DHEARM O=C(C=Cc1cc([N+](=O)[O-])ccc1Cl)c1sccc1[O-] ZINC000221876142 1026102082 /nfs/dbraw/zinc/10/20/82/1026102082.db2.gz ZMOMTCWPPNHPKJ-RJRFIUFISA-N -1 0 309.730 3.911 50 30 DHEARM Cc1c(C#N)c(=O)[n-]nc1C=Cc1ccc(N2CCCCC2)cc1 ZINC000096919889 185391542 /nfs/dbraw/zinc/39/15/42/185391542.db2.gz ADHYIJBYRPVCBX-YFHOEESVSA-N -1 0 320.396 3.523 50 30 DHEARM Cc1cccc2c1OCC/C(=C\c1ccc(C(=O)[O-])cc1)C2=O ZINC000096988700 185395239 /nfs/dbraw/zinc/39/52/39/185395239.db2.gz JXAIQGXZHFFWBO-RVDMUPIBSA-N -1 0 308.333 3.742 50 30 DHEARM CC(=NNc1nnc2c3cc(C)ccc3nc-2[n-]1)c1ccc(C)o1 ZINC000004321990 181097681 /nfs/dbraw/zinc/09/76/81/181097681.db2.gz BMOSFJNGNXKZJH-RGVLZGJSSA-N -1 0 320.356 3.552 50 30 DHEARM C[C@H](Oc1cccc(/C=C2\CCc3ccccc3C2=O)c1)C(=O)[O-] ZINC000060212480 184145462 /nfs/dbraw/zinc/14/54/62/184145462.db2.gz QJOHMQBZTZQHBR-XDUBLRSXSA-N -1 0 322.360 3.751 50 30 DHEARM CSC(C)(C)C/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000101362478 256569017 /nfs/dbraw/zinc/56/90/17/256569017.db2.gz ZXEWEFAOXHHYHH-MKMNVTDBSA-N -1 0 302.783 3.514 50 30 DHEARM CCCOc1cccc(C([O-])=C(C#N)C(=O)c2ccoc2C)c1 ZINC000103307580 256575443 /nfs/dbraw/zinc/57/54/43/256575443.db2.gz IZXOMEXHXGZDHS-MRXNPFEDSA-N -1 0 311.337 3.582 50 30 DHEARM Cc1cc(/C=C2/C[C@H](C(=O)[O-])c3ccccc3C2=O)ccc1C#N ZINC000328593105 257265294 /nfs/dbraw/zinc/26/52/94/257265294.db2.gz ACKBVGPVHYHKSQ-YHTSIIMFSA-N -1 0 317.344 3.705 50 30 DHEARM CCCCCCCCCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000002742126 520019854 /nfs/dbraw/zinc/01/98/54/520019854.db2.gz SFCPYHBOKROMKK-HOTGVXAUSA-N -1 0 309.450 3.910 50 30 DHEARM O=C(C=C([O-])c1cccs1)C(F)(F)C(F)(F)C(F)(F)F ZINC000100048042 563545475 /nfs/dbraw/zinc/54/54/75/563545475.db2.gz QHOQGOZSTQAYRH-UHFFFAOYSA-N -1 0 322.201 3.723 50 30 DHEARM CSc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1 ZINC000001249311 563280656 /nfs/dbraw/zinc/28/06/56/563280656.db2.gz XSYAYWXNIIGLLT-OQLLNIDSSA-N -1 0 316.411 3.805 50 30 DHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1Cl ZINC000100298881 563549383 /nfs/dbraw/zinc/54/93/83/563549383.db2.gz QSGOQNTULYSTTD-XDJHFCHBSA-N -1 0 312.760 3.531 50 30 DHEARM Cc1ccc([C@@H]2C[C@H]2C(=O)C(C#N)=C([O-])c2ccccc2)s1 ZINC000100684128 563598983 /nfs/dbraw/zinc/59/89/83/563598983.db2.gz IDJNJEROSUXVJU-KFWWJZLASA-N -1 0 309.390 3.752 50 30 DHEARM Cc1ccc(C([O-])=C(C#N)C(=O)CCc2ccsc2)s1 ZINC000100871588 563646024 /nfs/dbraw/zinc/64/60/24/563646024.db2.gz ASGKGCAECUGLKJ-LBPRGKRZSA-N -1 0 303.408 3.642 50 30 DHEARM Cc1ccc(NC=C2C(=O)Nc3ccccc3C2=O)cc1Cl ZINC000104429523 563673557 /nfs/dbraw/zinc/67/35/57/563673557.db2.gz PGJNOVSZJDARTQ-LCYFTJDESA-N -1 0 312.756 3.779 50 30 DHEARM CSc1nsc(C=CNc2ccc(C(=O)[O-])cc2)c1C#N ZINC000002508368 563809763 /nfs/dbraw/zinc/80/97/63/563809763.db2.gz RTUHRLPKTRDLJO-VOTSOKGWSA-N -1 0 317.395 3.518 50 30 DHEARM S=c1[n-]nc(-c2ccncc2)n1N=Cc1ccc(Cl)cc1 ZINC000252622059 563918871 /nfs/dbraw/zinc/91/88/71/563918871.db2.gz NNTKJHMNFPJZBF-UHFFFAOYSA-N -1 0 315.789 3.538 50 30 DHEARM Cn1cc(C([O-])=C(C#N)c2nc3ccccc3o2)c2ccccc21 ZINC000054734639 563918890 /nfs/dbraw/zinc/91/88/90/563918890.db2.gz RDRJVQZLXRRMLG-ZDUSSCGKSA-N -1 0 315.332 3.810 50 30 DHEARM COc1ccsc1C([O-])=C(C#N)c1ccc2ccccc2n1 ZINC000096404572 563936700 /nfs/dbraw/zinc/93/67/00/563936700.db2.gz ZTWRNNLPXYPBSK-LBPRGKRZSA-N -1 0 308.362 3.795 50 30 DHEARM Cc1ccc(N=Cc2cc([N+](=O)[O-])c3ccccc3c2[O-])nc1 ZINC000252680293 1017285199 /nfs/dbraw/zinc/28/51/99/1017285199.db2.gz YRAKIUMASYAQPF-UHFFFAOYSA-N -1 0 307.309 3.908 50 30 DHEARM S=c1[n-]nc(-c2ccccn2)n1N=Cc1cccc(Cl)c1 ZINC000261191048 1024724310 /nfs/dbraw/zinc/72/43/10/1024724310.db2.gz ZDNADYILFUKKNB-UHFFFAOYSA-N -1 0 315.789 3.538 50 30 DHEARM Cc1cccc(/C=C(/C(=O)C(=O)[O-])c2ccc3ccccc3n2)c1 ZINC000057826060 1035420225 /nfs/dbraw/zinc/42/02/25/1035420225.db2.gz UREVJWGMFDQGHP-FOWTUZBSSA-N -1 0 317.344 3.738 50 30 DHEARM O=C([O-])C(C(=O)/C=C/c1ccc(Cl)cc1)=C1SCS1 ZINC000003342778 181009336 /nfs/dbraw/zinc/00/93/36/181009336.db2.gz RRJKVUVGKGZVHA-ZZXKWVIFSA-N -1 0 312.799 3.656 50 30 DHEARM CCO[C@H](C)c1ccc(-c2nc(C)c(C(=O)[O-])cc2C#N)cc1 ZINC000216051499 201479280 /nfs/dbraw/zinc/47/92/80/201479280.db2.gz KZRPZGZXYBIZCQ-GFCCVEGCSA-N -1 0 310.353 3.724 50 30 DHEARM C[C@@H](Oc1cccc(/C=C2\CCc3ccccc3C2=O)c1)C(=O)[O-] ZINC000060212481 184145716 /nfs/dbraw/zinc/14/57/16/184145716.db2.gz QJOHMQBZTZQHBR-KWWJGWKXSA-N -1 0 322.360 3.751 50 30 DHEARM Cc1nn(C(C)(C)C)cc1C(=O)/C=C/c1ccc(C(=O)[O-])cc1 ZINC000063412208 184281722 /nfs/dbraw/zinc/28/17/22/184281722.db2.gz AOCNNYCRCXVQHY-JXMROGBWSA-N -1 0 312.369 3.541 50 30 DHEARM Cc1ccc(/C=C\C(=O)c2ccc(OCC(=O)[O-])cc2)c(C)c1 ZINC000096792545 257212250 /nfs/dbraw/zinc/21/22/50/257212250.db2.gz FZVAOKKKFYYZIA-YFHOEESVSA-N -1 0 310.349 3.663 50 30 DHEARM O=C([O-])CCN1c2ccccc2O/C1=C\C=N\c1ccccc1 ZINC000013111686 563378307 /nfs/dbraw/zinc/37/83/07/563378307.db2.gz GRMYUDFDCFVVJZ-RROMDLFZSA-N -1 0 308.337 3.604 50 30 DHEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2cccc3c2ccn3C)s1 ZINC000102734743 563661994 /nfs/dbraw/zinc/66/19/94/563661994.db2.gz FJBTVHFLWBZOQY-AWEZNQCLSA-N -1 0 322.389 3.754 50 30 DHEARM CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\[C@H](Cc1ccccc1)C(=O)[O-] ZINC000245241175 563780582 /nfs/dbraw/zinc/78/05/82/563780582.db2.gz YMCOUIHHXLRUSW-ODBNNHNRSA-N -1 0 312.409 3.882 50 30 DHEARM Cc1ccc(N=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])c(O)c1 ZINC000252621144 563918867 /nfs/dbraw/zinc/91/88/67/563918867.db2.gz MTTPHMMZHUHKNT-UHFFFAOYSA-N -1 0 306.705 3.718 50 30 DHEARM N#C[C@H](NC(=O)CC(F)(F)F)c1ccc(Cl)c(Cl)c1 ZINC000068454547 563951137 /nfs/dbraw/zinc/95/11/37/563951137.db2.gz RFSTWZUBAQGQPC-VIFPVBQESA-N -1 0 311.090 3.627 50 30 DHEARM COCc1ccccc1C([O-])=C(C#N)c1nc2ccccc2s1 ZINC000041498557 563956427 /nfs/dbraw/zinc/95/64/27/563956427.db2.gz UDWSJWLPAKOJLG-AWEZNQCLSA-N -1 0 322.389 3.933 50 30 DHEARM Cc1[n-]oc(=O)c1N=Nc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000102034022 1021915425 /nfs/dbraw/zinc/91/54/25/1021915425.db2.gz MCFXRCDKKRSQGA-XDJHFCHBSA-N -1 0 313.744 3.708 50 30 DHEARM CCSCc1ccc(C([O-])=C(C#N)C(=O)NC(C)C)cc1 ZINC000082076716 192354335 /nfs/dbraw/zinc/35/43/35/192354335.db2.gz QHTSPCFIMSAMBZ-AWEZNQCLSA-N -1 0 304.415 3.627 50 30 DHEARM CC(=O)C(N=Nc1ccc(Cl)cc1)=C([O-])c1ccccc1 ZINC000000123162 180700663 /nfs/dbraw/zinc/70/06/63/180700663.db2.gz CNAJFJWATOUHQU-CYVLTUHYSA-N -1 0 300.745 3.580 50 30 DHEARM COc1cc(/C=C/C(=O)c2cc(Cl)ccc2[O-])ccc1O ZINC000004252506 181088428 /nfs/dbraw/zinc/08/84/28/181088428.db2.gz JYGUAQRKYKPUQE-GORDUTHDSA-N -1 0 304.729 3.656 50 30 DHEARM Cc1ccc2occ(/C=C/C(=O)c3ccccc3[O-])c(=O)c2c1 ZINC000004348898 181101418 /nfs/dbraw/zinc/10/14/18/181101418.db2.gz OIPZJRRDLVKIAC-BQYQJAHWSA-N -1 0 306.317 3.703 50 30 DHEARM Clc1ccccc1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000004996174 181187322 /nfs/dbraw/zinc/18/73/22/181187322.db2.gz DJMHOQNGEJHTDG-GIJQJNRQSA-N -1 0 322.759 3.606 50 30 DHEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2O)c1 ZINC000005981745 181303404 /nfs/dbraw/zinc/30/34/04/181303404.db2.gz NKKZAQNRTYCTTD-LICLKQGHSA-N -1 0 310.382 3.504 50 30 DHEARM N#Cc1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc1 ZINC000006509106 181347052 /nfs/dbraw/zinc/34/70/52/181347052.db2.gz DHBXPDYWXZTQGP-NTEUORMPSA-N -1 0 304.305 3.715 50 30 DHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(Cl)c1 ZINC000101386003 256568903 /nfs/dbraw/zinc/56/89/03/256568903.db2.gz FHHAPQODHKKPSG-XDJHFCHBSA-N -1 0 312.760 3.531 50 30 DHEARM O=C([O-])CCN1c2ccccc2O/C1=C/C=Nc1ccccc1 ZINC000334157136 257242009 /nfs/dbraw/zinc/24/20/09/257242009.db2.gz GRMYUDFDCFVVJZ-ZTEMHWLGSA-N -1 0 308.337 3.604 50 30 DHEARM Cc1cc(N=NCc2ccccc2F)nc(-c2ccccc2[O-])n1 ZINC000004957727 525043231 /nfs/dbraw/zinc/04/32/31/525043231.db2.gz AFBBLCSSZIVHAJ-RGVLZGJSSA-N -1 0 322.343 3.743 50 30 DHEARM O=C([O-])c1ccc(/C=C\C(=O)c2ccc(OC(F)F)cc2)cc1 ZINC000034837998 526361237 /nfs/dbraw/zinc/36/12/37/526361237.db2.gz UGEFSQPMSNAWGK-KMKOMSMNSA-N -1 0 318.275 3.882 50 30 DHEARM N#Cc1c(=O)[n-]c(Nc2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000000173708 563574798 /nfs/dbraw/zinc/57/47/98/563574798.db2.gz VQOGTUSUCNOWHD-UHFFFAOYSA-N -1 0 322.755 3.706 50 30 DHEARM CN(C)c1ccc(C=CC([O-])=C2C(=O)c3ccccc3C2=O)cc1 ZINC000100879379 563646191 /nfs/dbraw/zinc/64/61/91/563646191.db2.gz FNIZXHQDDJFMIS-FMIVXFBMSA-N -1 0 319.360 3.501 50 30 DHEARM COc1ccc(C([O-])=C(C#N)C(=O)c2cc3ccccc3o2)cc1 ZINC000103503136 563668901 /nfs/dbraw/zinc/66/89/01/563668901.db2.gz RWAZMUYOPHNMMO-OAHLLOKOSA-N -1 0 319.316 3.647 50 30 DHEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)C[C@H]1C=CCC1 ZINC000103513078 563668914 /nfs/dbraw/zinc/66/89/14/563668914.db2.gz SOMSBBKBOVSHJQ-ZFWWWQNUSA-N -1 0 306.365 3.724 50 30 DHEARM N#CC(=C([O-])c1scnc1Cl)c1nc2ccccc2s1 ZINC000048310790 563695725 /nfs/dbraw/zinc/69/57/25/563695725.db2.gz IQDSXAVBZUGJKW-SSDOTTSWSA-N -1 0 319.798 3.896 50 30 DHEARM Cc1nn(C(C)C)c(C)c1C(=O)/C=C/c1ccc(C(=O)[O-])cc1 ZINC000063875026 563866574 /nfs/dbraw/zinc/86/65/74/563866574.db2.gz WFZFSMOTSSYDTH-JXMROGBWSA-N -1 0 312.369 3.675 50 30 DHEARM Cc1ccccc1NN=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000252638564 563920295 /nfs/dbraw/zinc/92/02/95/563920295.db2.gz YECOQDJKWCEXPW-UHFFFAOYSA-N -1 0 305.721 3.708 50 30 DHEARM