smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=N/c2nc(-c3ccccc3)c(C)s2)cc1 ZINC000000286113 180748279 /nfs/dbraw/zinc/74/82/79/180748279.db2.gz DXCIGTOMAUZBKS-XDHOZWIPSA-N 0 0 308.406 4.878 40 30 DJEBRN CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1 ZINC000004587721 181127434 /nfs/dbraw/zinc/12/74/34/181127434.db2.gz LYFRMKYXVQQZAQ-CPNJWEJPSA-N 0 0 305.337 4.584 40 30 DJEBRN C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000004722071 181142144 /nfs/dbraw/zinc/14/21/44/181142144.db2.gz VIOHBAKRYSSFFE-YQVBJQERSA-N 0 0 316.485 4.515 40 30 in-vitro DJEBRN C=C(C)COc1ccc([C@H]2OC[C@H](CC)[C@@H](CCC)O2)cc1 ZINC000004775033 181150430 /nfs/dbraw/zinc/15/04/30/181150430.db2.gz MEGJGSNDKDGOFZ-IPELMVKDSA-N 0 0 304.430 4.882 40 30 DJEBRN CC(=NN=c1[nH]c2ccccc2[nH]1)c1cccc2ccccc21 ZINC000004864176 181165200 /nfs/dbraw/zinc/16/52/00/181165200.db2.gz IFBXHQHAESOFFG-LPYMAVHISA-N 0 0 300.365 4.552 40 30 DJEBRN COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 ZINC000005210650 181217186 /nfs/dbraw/zinc/21/71/86/181217186.db2.gz GRMNFCSRCVFCQA-YCRREMRBSA-N 0 0 307.176 4.898 40 30 DJEBRN Cc1ccc(/N=C/c2cc(Br)cc(C)c2O)cc1C ZINC000005546586 181255181 /nfs/dbraw/zinc/25/51/81/181255181.db2.gz BGJPIKBSORTCDW-GIJQJNRQSA-N 0 0 318.214 4.831 40 30 DJEBRN Cc1ccsc1C=NNc1ccnc2cc(Cl)ccc21 ZINC000005615779 181263944 /nfs/dbraw/zinc/26/39/44/181263944.db2.gz BIOHFVVQGXPNHI-GIJQJNRQSA-N 0 0 301.802 4.704 40 30 DJEBRN Cc1nc(-c2cccnc2)sc1C(=O)/C=C\c1ccc(C)cc1 ZINC000005808947 181286020 /nfs/dbraw/zinc/28/60/20/181286020.db2.gz DQVSOUAMHBJMKT-KTKRTIGZSA-N 0 0 320.417 4.718 40 30 DJEBRN Cc1cc(Br)c(O)c(/C=N/c2c(C)cccc2C)c1 ZINC000006302566 181327719 /nfs/dbraw/zinc/32/77/19/181327719.db2.gz UKWCCAHXKXHSBW-GIJQJNRQSA-N 0 0 318.214 4.831 40 30 DJEBRN COc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)c(OC)c1 ZINC000006338313 181331483 /nfs/dbraw/zinc/33/14/83/181331483.db2.gz PEEGLLGJJAWWMB-KPKJPENVSA-N 0 0 310.393 4.723 40 30 DJEBRN C=CC[C@@H](C)C(=O)CCC(=O)c1ccc2cc(OC)ccc2c1 ZINC000006442877 181341519 /nfs/dbraw/zinc/34/15/19/181341519.db2.gz ULPFJFLMACWKOT-CQSZACIVSA-N 0 0 310.393 4.593 40 30 DJEBRN COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000006641600 181363896 /nfs/dbraw/zinc/36/38/96/181363896.db2.gz ZMEDBKYDRYWFLR-RUDMXATFSA-N 0 0 307.176 4.898 40 30 DJEBRN CC(C)CCC(C)N=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000006684044 181370645 /nfs/dbraw/zinc/37/06/45/181370645.db2.gz JUMCSUQJECGNSB-VCHYOVAHSA-N 0 0 317.311 4.838 40 30 DJEBRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253595448 202901924 /nfs/dbraw/zinc/90/19/24/202901924.db2.gz DNZAUZMYWADSJC-CDPKGHFDSA-N 0 0 300.486 4.784 40 30 DJEBRN C/C(=N\NCc1c(Cl)cccc1Cl)c1ccc(C)cc1 ZINC000013586048 181865683 /nfs/dbraw/zinc/86/56/83/181865683.db2.gz BOVUTXIXOFHPGY-UDWIEESQSA-N 0 0 307.224 4.816 40 30 DJEBRN N#CCCN(C(=O)Nc1cccc2ccccc21)C1CCCCC1 ZINC000016544913 182049286 /nfs/dbraw/zinc/04/92/86/182049286.db2.gz IDZMMVZQYKDZJD-UHFFFAOYSA-N 0 0 321.424 4.920 40 30 DJEBRN COc1ccc2ccccc2c1[C@H]1c2ccccc2CC/C1=N/O ZINC000017060840 182074110 /nfs/dbraw/zinc/07/41/10/182074110.db2.gz ZEQNGVUZHLTMJU-XLIXHQMESA-N 0 0 317.388 4.757 40 30 DJEBRN C/C=C\C(=O)Oc1ccccc1/C=C\C(=O)CCCCCC ZINC000017127566 182076078 /nfs/dbraw/zinc/07/60/78/182076078.db2.gz BZHUPZHDWXVKBD-LEBVXGAISA-N 0 0 300.398 4.721 40 30 DJEBRN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccn1 ZINC000017124089 182076314 /nfs/dbraw/zinc/07/63/14/182076314.db2.gz KJAMDALAYALIAS-SDNWHVSQSA-N 0 0 315.372 4.557 40 30 DJEBRN O=[N+]([O-])c1ccc2c(c1)Cc1cc(/N=C/c3ccccc3)ccc1-2 ZINC000017721637 182085280 /nfs/dbraw/zinc/08/52/80/182085280.db2.gz UEACXKCPIVGUMT-FYJGNVAPSA-N 0 0 314.344 4.917 40 30 DJEBRN O=C(/C=C\c1ccccc1Cl)c1ccc(Br)cc1 ZINC000034869378 182740953 /nfs/dbraw/zinc/74/09/53/182740953.db2.gz BEAOMTXVYPADSY-YFHOEESVSA-N 0 0 321.601 4.999 40 30 DJEBRN N#Cc1c(Cl)nc2c(c1-c1ccccc1Cl)CCCC2 ZINC000041516876 183196488 /nfs/dbraw/zinc/19/64/88/183196488.db2.gz BXLMFMTUHKDYRG-UHFFFAOYSA-N 0 0 303.192 4.806 40 30 DJEBRN CCCCCCCCCCCC(C(=O)OCC)C(=O)OCC ZINC000103655858 193951589 /nfs/dbraw/zinc/95/15/89/193951589.db2.gz JTGMUXOVRXRFRN-UHFFFAOYSA-N 0 0 314.466 4.650 40 30 DJEBRN CC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000118932173 194942390 /nfs/dbraw/zinc/94/23/90/194942390.db2.gz WPYJZLXFDIBWTK-MDRCSNFJSA-N 0 0 316.485 4.515 40 30 DJEBRN CCCCCCCC/C(=N\O)c1ccc2cccnc2c1O ZINC000100935875 256566911 /nfs/dbraw/zinc/56/69/11/256566911.db2.gz OWTXQJHJSASXHJ-CAPFRKAQSA-N 0 0 300.402 4.869 40 30 DJEBRN CCCCCCCCc1nnc(NC(=O)OCCCC)s1 ZINC000103014146 256574281 /nfs/dbraw/zinc/57/42/81/256574281.db2.gz CLRHOPHOIYJNBM-UHFFFAOYSA-N 0 0 313.467 4.790 40 30 DJEBRN Clc1ccccc1CN=Nc1nc(-c2cccs2)cs1 ZINC000005234215 256518389 /nfs/dbraw/zinc/51/83/89/256518389.db2.gz LQAAOHKZXOMLFS-LZYBPNLTSA-N 0 0 319.842 4.971 40 30 DJEBRN Cc1cc(/C=N/c2ccc(C)c(C)c2)c(C)n1-c1ccccn1 ZINC000409242362 257220591 /nfs/dbraw/zinc/22/05/91/257220591.db2.gz RGNZMRXBWUXPRE-LPYMAVHISA-N 0 0 303.409 4.857 40 30 DJEBRN Cc1ccc(O)c(NC=CC(=O)c2cccc3ccccc32)c1 ZINC000409184109 257221161 /nfs/dbraw/zinc/22/11/61/257221161.db2.gz WVAJBIXKBRSNLY-VAWYXSNFSA-N 0 0 303.361 4.662 40 30 DJEBRN COc1ccccc1NC=CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000409181050 257221183 /nfs/dbraw/zinc/22/11/83/257221183.db2.gz ZRJHLZYJULZLTD-CMDGGOBGSA-N 0 0 322.191 4.811 40 30 DJEBRN O=C(C=CNc1cccc([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000409184683 257221413 /nfs/dbraw/zinc/22/14/13/257221413.db2.gz ZJNGZUVZUKXSRZ-VAWYXSNFSA-N 0 0 318.332 4.557 40 30 DJEBRN C=CCOc1c(Cl)cc(CNc2ccc(C)cc2)cc1OC ZINC000409113520 257222133 /nfs/dbraw/zinc/22/21/33/257222133.db2.gz BLNNUQQYLHTBBQ-UHFFFAOYSA-N 0 0 317.816 4.834 40 30 DJEBRN C#CCOc1ccc(Cl)cc1CNc1cc(Cl)ccc1C ZINC000409117543 257222275 /nfs/dbraw/zinc/22/22/75/257222275.db2.gz OJLYVDXXGDTPGU-UHFFFAOYSA-N 0 0 320.219 4.926 40 30 DJEBRN C#CCOc1c(Cl)cc(Cl)cc1CNc1cccc(C)c1 ZINC000409115967 257222465 /nfs/dbraw/zinc/22/24/65/257222465.db2.gz KEKAYCFTEPOZOW-UHFFFAOYSA-N 0 0 320.219 4.926 40 30 DJEBRN CC[C@H](C)c1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 ZINC000409108793 257223149 /nfs/dbraw/zinc/22/31/49/257223149.db2.gz VYXUWNLJQJDWHN-JMMZKRSASA-N 0 0 322.452 4.787 40 30 DJEBRN CCn1c(C)cc(/C=N/c2cccc(Br)c2)c1C ZINC000409065703 257223647 /nfs/dbraw/zinc/22/36/47/257223647.db2.gz IXDQWXKHJAKYIC-LICLKQGHSA-N 0 0 305.219 4.638 40 30 DJEBRN COc1cccc(/C=N/c2cccc(Cl)c2)c1OC(C)C ZINC000409020666 257224082 /nfs/dbraw/zinc/22/40/82/257224082.db2.gz RVRDGVYDUZREKY-YBFXNURJSA-N 0 0 303.789 4.886 40 30 DJEBRN CC[C@H](C)Oc1ccc(C=NNc2ccccc2)cc1Cl ZINC000409012462 257224133 /nfs/dbraw/zinc/22/41/33/257224133.db2.gz KGAQGOMWVKHHSZ-HCZVKUGISA-N 0 0 302.805 4.963 40 30 DJEBRN Cc1ccc(Cl)cc1/N=C/c1cccn1-c1ccc(O)cc1 ZINC000409022080 257224346 /nfs/dbraw/zinc/22/43/46/257224346.db2.gz IVDDTAJMWJHNTK-UDWIEESQSA-N 0 0 310.784 4.895 40 30 DJEBRN COc1ccc(-n2cccc2/C=N\c2ccc(Cl)cc2)cc1 ZINC000408858805 257225816 /nfs/dbraw/zinc/22/58/16/257225816.db2.gz SSHSIVFWMBWZLJ-MOSHPQCFSA-N 0 0 310.784 4.890 40 30 DJEBRN CN(C)c1ccc(/N=C\c2cccn2-c2ccc(Cl)cc2)cc1 ZINC000408852130 257225919 /nfs/dbraw/zinc/22/59/19/257225919.db2.gz INJOUKGAEYDTKY-STZFKDTASA-N 0 0 323.827 4.947 40 30 DJEBRN CCOc1ccc(C(=O)/C=C\c2c(F)cccc2Cl)cc1 ZINC000408905418 257226378 /nfs/dbraw/zinc/22/63/78/257226378.db2.gz ADUSEEYZYMDHMQ-KHPPLWFESA-N 0 0 304.748 4.774 40 30 DJEBRN COc1ccccc1/N=C/c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000408738122 257227183 /nfs/dbraw/zinc/22/71/83/257227183.db2.gz OUSZOHVHBTYNFD-LPYMAVHISA-N 0 0 322.383 4.992 40 30 DJEBRN CCn1c2ccccc2nc1NN=C(C)c1ccc(C)c(C)c1 ZINC000408692484 257228610 /nfs/dbraw/zinc/22/86/10/257228610.db2.gz NLFSIUDGSGVTHJ-QNGOZBTKSA-N 0 0 306.413 4.509 40 30 DJEBRN CCn1c2ccccc2nc1NN=C(C)c1ccc(Cl)cc1 ZINC000408692944 257228808 /nfs/dbraw/zinc/22/88/08/257228808.db2.gz YYGWGFYUAKUAKZ-NDENLUEZSA-N 0 0 312.804 4.546 40 30 DJEBRN C#CCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1Cl ZINC000408606482 257229415 /nfs/dbraw/zinc/22/94/15/257229415.db2.gz HZTOVKHWWJGLTO-UHFFFAOYSA-N 0 0 324.182 4.757 40 30 DJEBRN CC(=O)C1=CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 ZINC000253617347 262549481 /nfs/dbraw/zinc/54/94/81/262549481.db2.gz STRCYECQHUNYRH-ORJOSYTKSA-N 0 0 314.469 4.724 40 30 DJEBRN C=C1CC(N(Cc2ccccc2)C(=O)OCc2ccccc2)C1 ZINC000306145240 336397643 /nfs/dbraw/zinc/39/76/43/336397643.db2.gz VAHHOSBMKIAZQL-UHFFFAOYSA-N 0 0 307.393 4.544 40 30 DJEBRN C=C[C@H](C)[C@@H](CC)CC[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000584578846 337367634 /nfs/dbraw/zinc/36/76/34/337367634.db2.gz WDFZEMKHSIBHFV-AVYPCKFXSA-N 0 0 313.441 4.905 40 30 DJEBRN COc1cccc(CN=Nc2nc(-c3ccc(C)cc3)cs2)c1 ZINC000004980093 525773345 /nfs/dbraw/zinc/77/33/45/525773345.db2.gz AJDJARQMYOJASN-YBFXNURJSA-N 0 0 323.421 4.573 40 30 DJEBRN CCCCCCCOC(=O)c1ccc(C(=O)C(F)(F)F)cc1 ZINC000002516833 563306677 /nfs/dbraw/zinc/30/66/77/563306677.db2.gz CQFKNHZFYMLLPK-UHFFFAOYSA-N 0 0 316.319 4.559 40 30 DJEBRN Cc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000035342893 563331969 /nfs/dbraw/zinc/33/19/69/563331969.db2.gz AGGDACAVSCHXPO-UHFFFAOYSA-N 0 0 319.795 4.831 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000071834828 563458945 /nfs/dbraw/zinc/45/89/45/563458945.db2.gz DPOXQJKRMAPLPY-UHFFFAOYSA-N 0 0 321.298 4.523 40 30 DJEBRN c1ccc(N=NC(N=Nc2ccccn2)c2ccccc2)cc1 ZINC000085874466 563468451 /nfs/dbraw/zinc/46/84/51/563468451.db2.gz WYVPQXUKAWCQMU-IDDDKKPMSA-N 0 0 301.353 4.639 40 30 DJEBRN Cc1cc2c(c(N3CCCCC3)c1C#N)CCc1ccccc1-2 ZINC000044138046 563540676 /nfs/dbraw/zinc/54/06/76/563540676.db2.gz BIDWDQJGEXZIPA-UHFFFAOYSA-N 0 0 302.421 4.623 40 30 DJEBRN C(N=Nc1ccccc1)=C(NNc1ccccc1)c1ccccc1 ZINC000100214721 563547890 /nfs/dbraw/zinc/54/78/90/563547890.db2.gz PAOZABFHQVNJMH-JPVVWYJXSA-N 0 0 314.392 4.601 40 30 DJEBRN COc1ccc(/C=N/c2c(C)ccc(C(C)C)c2O)cc1OC ZINC000100398796 563550533 /nfs/dbraw/zinc/55/05/33/563550533.db2.gz PVQAEGLMRWCGEB-RGVLZGJSSA-N 0 0 313.397 4.592 40 30 DJEBRN Cc1ccc(C(=O)C=CNc2ccc(C(F)(F)F)cc2)cc1 ZINC000100662098 563552710 /nfs/dbraw/zinc/55/27/10/563552710.db2.gz JLOYIBFJSCHNTM-KHPPLWFESA-N 0 0 305.299 4.822 40 30 DJEBRN C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]12 ZINC000118931156 563594171 /nfs/dbraw/zinc/59/41/71/563594171.db2.gz QLPXACPMYLBLST-RJRWKZCGSA-N 0 0 316.485 4.515 40 30 DJEBRN CCc1cccc2c(C#N)cn(CCCOc3ccc(C)cc3)c21 ZINC000006945245 563595787 /nfs/dbraw/zinc/59/57/87/563595787.db2.gz FBPQKZJXYLWXPC-UHFFFAOYSA-N 0 0 318.420 4.853 40 30 DJEBRN COc1ccc(C(=Nc2ccccc2)c2ccc(OC)cc2)cc1 ZINC000000565178 563671477 /nfs/dbraw/zinc/67/14/77/563671477.db2.gz SEIIFYPSYUDMCA-UHFFFAOYSA-N 0 0 317.388 4.873 40 30 DJEBRN C=CCc1ccc(O[C@@H](C)c2nc3cc(C)ccc3[nH]2)c(OC)c1 ZINC000076555537 563815047 /nfs/dbraw/zinc/81/50/47/563815047.db2.gz OHQLJIZJEQVJCU-AWEZNQCLSA-N 0 0 322.408 4.748 40 30 DJEBRN C=CCc1ccc(O[C@H](C)c2nc3cc(C)ccc3[nH]2)c(OC)c1 ZINC000076555535 563815142 /nfs/dbraw/zinc/81/51/42/563815142.db2.gz OHQLJIZJEQVJCU-CQSZACIVSA-N 0 0 322.408 4.748 40 30 DJEBRN CN1c2ccccc2C(C)(C)/C1=C/C=N/c1ccc([N+](=O)[O-])cc1 ZINC000100835008 563821709 /nfs/dbraw/zinc/82/17/09/563821709.db2.gz CTYALJDVIMOYFQ-KCAJXKFRSA-N 0 0 321.380 4.609 40 30 DJEBRN Cc1cccc(/C=C/C(=O)c2ccc(Br)cc2)c1 ZINC000006867143 563822420 /nfs/dbraw/zinc/82/24/20/563822420.db2.gz GMPKYNGNGQVXRN-BJMVGYQFSA-N 0 0 301.183 4.654 40 30 DJEBRN C=C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000013671492 563839139 /nfs/dbraw/zinc/83/91/39/563839139.db2.gz CKYVWTCPDMRECD-MUCQQEEJSA-N 0 0 316.485 4.515 40 30 DJEBRN C=C(C)COc1cccc(C(=O)Nc2ccccc2SC)c1 ZINC000219782664 563868996 /nfs/dbraw/zinc/86/89/96/563868996.db2.gz AHDODLQZPAHEQY-UHFFFAOYSA-N 0 0 313.422 4.616 40 30 DJEBRN C=C(C)COc1cccc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)c1 ZINC000219792967 563869055 /nfs/dbraw/zinc/86/90/55/563869055.db2.gz GPCOOLBHRCNTNY-QGZVFWFLSA-N 0 0 323.436 4.749 40 30 DJEBRN Cc1ccc(/C(=N/C(=O)c2cccc(C)c2)c2ccccc2)cc1 ZINC000102946780 563876012 /nfs/dbraw/zinc/87/60/12/563876012.db2.gz HLVIEPAZGCUFRA-XTQSDGFTSA-N 0 0 313.400 4.981 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1 ZINC000008558750 563922505 /nfs/dbraw/zinc/92/25/05/563922505.db2.gz UXLAGAGQPBCKBJ-UHFFFAOYSA-N 0 0 322.191 4.811 40 30 DJEBRN CC(C)(C)c1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1 ZINC000006597584 563924453 /nfs/dbraw/zinc/92/44/53/563924453.db2.gz MQYMOBADOLGHTD-LSHDLFTRSA-N 0 0 321.346 4.844 40 30 DJEBRN COc1ccc(-c2[nH]c(=S)c(C#N)cc2-c2ccccc2)cc1 ZINC000000048865 563926476 /nfs/dbraw/zinc/92/64/76/563926476.db2.gz WQSVESCUGKAENS-UHFFFAOYSA-N 0 0 318.401 4.958 40 30 DJEBRN CC(C)(C)c1ccc(OCCn2cc(C#N)c3ccccc32)cc1 ZINC000000555481 563927178 /nfs/dbraw/zinc/92/71/78/563927178.db2.gz DWQXDANUGFKPOC-UHFFFAOYSA-N 0 0 318.420 4.889 40 30 DJEBRN N#Cc1cc([N+](=O)[O-])ccc1Nc1cc(Cl)cc(Cl)c1 ZINC000008731119 563927554 /nfs/dbraw/zinc/92/75/54/563927554.db2.gz YVYFYNKPPHKGSV-UHFFFAOYSA-N 0 0 308.124 4.517 40 30 DJEBRN CCCCCn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1 ZINC000225888835 563939212 /nfs/dbraw/zinc/93/92/12/563939212.db2.gz IPHRWLTUOLJYEG-UHFFFAOYSA-N 0 0 319.861 4.937 40 30 DJEBRN CCCCCn1c(C#N)cc(N)c1Oc1ccc(Cl)cc1 ZINC000225882220 563939243 /nfs/dbraw/zinc/93/92/43/563939243.db2.gz SEFYQZOHCGBCRF-UHFFFAOYSA-N 0 0 303.793 4.578 40 30 DJEBRN CCC(Cc1ccccc1)N=Nc1nc(-c2ccccc2)cs1 ZINC000059483043 563959937 /nfs/dbraw/zinc/95/99/37/563959937.db2.gz VVBPRVXNZSWEQY-HEHNFIMWSA-N 0 0 321.449 5.231 40 30 DJEBRN Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCC(C)(C)CO3)cc1 ZINC000225372473 201699050 /nfs/dbraw/zinc/69/90/50/201699050.db2.gz MMAFNIQZKQBFIH-CSKARUKUSA-N 0 0 322.404 4.689 40 30 DJEBRN CCCCCc1c(N)cc(C#N)n1Cc1cccc2ccccc21 ZINC000225857050 201755660 /nfs/dbraw/zinc/75/56/60/201755660.db2.gz KLVNJNJKAVVGFE-UHFFFAOYSA-N 0 0 317.436 4.876 40 30 DJEBRN N#Cc1cc(N)c(Sc2ccc(Cl)cc2)n1C1CCCC1 ZINC000225888854 201760146 /nfs/dbraw/zinc/76/01/46/201760146.db2.gz ZXOOMONEKDUTTI-UHFFFAOYSA-N 0 0 317.845 4.862 40 30 DJEBRN C=CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000226258006 201768840 /nfs/dbraw/zinc/76/88/40/201768840.db2.gz XCTRRIBMJWFHHR-VMPITWQZSA-N 0 0 323.175 4.996 40 30 DJEBRN CCCCC(=O)Nc1ccc2nc(N=NC(C)CC)sc2c1 ZINC000072229637 191077541 /nfs/dbraw/zinc/07/75/41/191077541.db2.gz WGOCGKBNQRZXHF-ODLFYWEKSA-N 0 0 318.446 4.623 40 30 DJEBRN CCc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000000570364 180823982 /nfs/dbraw/zinc/82/39/82/180823982.db2.gz MMOIUAAKZFWRPS-GFCCVEGCSA-N 0 0 324.449 4.559 40 30 DJEBRN N#Cc1ccc(Oc2ccc(NC(=O)c3ccccc3)cc2)cc1 ZINC000000850555 180835739 /nfs/dbraw/zinc/83/57/39/180835739.db2.gz XXNUVZPOZWKRIH-UHFFFAOYSA-N 0 0 314.344 4.603 40 30 DJEBRN N#CC(CCOc1ccccc1)(c1ccccc1)c1ccccc1 ZINC000001654121 180884598 /nfs/dbraw/zinc/88/45/98/180884598.db2.gz JJXGLDVXYVDTRE-UHFFFAOYSA-N 0 0 313.400 4.965 40 30 DJEBRN Cc1csc(N=NCc2c(Cl)ccc(Cl)c2Cl)n1 ZINC000003958950 181059516 /nfs/dbraw/zinc/05/95/16/181059516.db2.gz IZWHLJJPFLUZSG-SYZQJQIISA-N 0 0 320.632 4.858 40 30 DJEBRN C=CCn1c(-c2ccccc2)c(C)sc1=Nc1ccccc1 ZINC000004058973 181068185 /nfs/dbraw/zinc/06/81/85/181068185.db2.gz ZPAOTMNOBHPFJE-UHFFFAOYSA-O 0 0 307.442 4.941 40 30 DJEBRN Cc1cccc(/C=C\C(=O)c2ccc(Br)cc2)c1 ZINC000004897322 181169260 /nfs/dbraw/zinc/16/92/60/181169260.db2.gz GMPKYNGNGQVXRN-YHYXMXQVSA-N 0 0 301.183 4.654 40 30 DJEBRN CSc1ccc(C=NNc2cc(C)nc3ccccc32)cc1 ZINC000005007743 181189732 /nfs/dbraw/zinc/18/97/32/181189732.db2.gz BACSEXGOAQZRBS-XDHOZWIPSA-N 0 0 307.422 4.711 40 30 DJEBRN CC(C)=C1CC[C@@H](C)C/C1=N\OC(=O)c1c(F)cccc1F ZINC000005211453 181217704 /nfs/dbraw/zinc/21/77/04/181217704.db2.gz XQRHDRXMVNCQQJ-PDYGYHTQSA-N 0 0 307.340 4.634 40 30 DJEBRN CC/C(=N\N=C(/CC)c1ccc(C)cc1O)c1ccc(C)cc1O ZINC000005414467 181240836 /nfs/dbraw/zinc/24/08/36/181240836.db2.gz ACNPPCSXOFGIMG-KSTNYAOJSA-N 0 0 324.424 4.728 40 30 DJEBRN CC(C)(C)OC(=O)[C@H](c1ccccc1)[C@@H](CC#N)c1ccccc1 ZINC000005383687 181237205 /nfs/dbraw/zinc/23/72/05/181237205.db2.gz QHZPTQSEPTUZJS-RBUKOAKNSA-N 0 0 321.420 4.809 40 30 DJEBRN CC(C)(C)OC(=O)[C@H](c1ccccc1)[C@H](CC#N)c1ccccc1 ZINC000005383688 181237336 /nfs/dbraw/zinc/23/73/36/181237336.db2.gz QHZPTQSEPTUZJS-RTBURBONSA-N 0 0 321.420 4.809 40 30 DJEBRN Cc1ccc(C(=O)/N=C(\c2ccccc2)c2ccc(C)cc2)cc1 ZINC000005445337 181244473 /nfs/dbraw/zinc/24/44/73/181244473.db2.gz RXFUNBVRSGHWKG-XTQSDGFTSA-N 0 0 313.400 4.981 40 30 DJEBRN Clc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1 ZINC000005616335 181264199 /nfs/dbraw/zinc/26/41/99/181264199.db2.gz HMKLLRAYBGDSIM-KEBDBYFISA-N 0 0 316.191 4.988 40 30 DJEBRN O=C(/C=C\c1ccc(OCc2ccccc2)cc1)c1ccccn1 ZINC000005649208 181268212 /nfs/dbraw/zinc/26/82/12/181268212.db2.gz KJAMDALAYALIAS-KAMYIIQDSA-N 0 0 315.372 4.557 40 30 DJEBRN CCOc1cc(C#N)cc(Cl)c1OCc1ccccc1Cl ZINC000005953448 181299870 /nfs/dbraw/zinc/29/98/70/181299870.db2.gz OTYRJCHFJBHRJX-UHFFFAOYSA-N 0 0 322.191 4.843 40 30 DJEBRN CCOc1cc(C#N)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000006439512 181341115 /nfs/dbraw/zinc/34/11/15/181341115.db2.gz BORULXBRHGHQPP-UHFFFAOYSA-N 0 0 322.191 4.843 40 30 DJEBRN Cc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccc(C)cc1 ZINC000006487041 181345189 /nfs/dbraw/zinc/34/51/89/181345189.db2.gz DQVSOUAMHBJMKT-MDZDMXLPSA-N 0 0 320.417 4.718 40 30 DJEBRN O=C(O/N=C1\CCCC\C1=C/c1ccccc1)c1ccccc1 ZINC000006514178 181348587 /nfs/dbraw/zinc/34/85/87/181348587.db2.gz UGXGWNOSUYLGMZ-DGCBLIRNSA-N 0 0 305.377 4.857 40 30 DJEBRN C=CCc1cc(C(=O)N[C@@H](C)c2cc(C)ccc2C)ccc1OC ZINC000218655337 201542116 /nfs/dbraw/zinc/54/21/16/201542116.db2.gz QJMGMNMTLMHJTC-INIZCTEOSA-N 0 0 323.436 4.532 40 30 DJEBRN CCCCOc1c(Br)cc(C(C)(C)C)cc1C#N ZINC000225292566 201693028 /nfs/dbraw/zinc/69/30/28/201693028.db2.gz NIMVXQAYPFQCDZ-UHFFFAOYSA-N 0 0 310.235 4.797 40 30 DJEBRN C=C(C)COc1cccc(C(=O)Nc2cccc(Cl)c2C)c1 ZINC000008570569 181565064 /nfs/dbraw/zinc/56/50/64/181565064.db2.gz SLYAVVRXROZTSH-UHFFFAOYSA-N 0 0 315.800 4.856 40 30 DJEBRN CC(C)c1ccc([C@H]2O[C@]23CSc2ccccc2C3=O)cc1 ZINC000008782811 181586249 /nfs/dbraw/zinc/58/62/49/181586249.db2.gz QFXYQNNHLVYFHQ-MOPGFXCFSA-N 0 0 310.418 4.609 40 30 DJEBRN Clc1cccc(Cl)c1CN/N=C/c1c[nH]c2ccccc12 ZINC000009195948 181607045 /nfs/dbraw/zinc/60/70/45/181607045.db2.gz DMWHRCRJFDJCCY-AWQFTUOYSA-N 0 0 318.207 4.598 40 30 DJEBRN Fc1ccccc1/N=C/c1nc(-c2ccccc2)n2ccccc12 ZINC000015441599 182002483 /nfs/dbraw/zinc/00/24/83/182002483.db2.gz FGNVVEFPTIUBHD-HYARGMPZSA-N 0 0 315.351 4.891 40 30 DJEBRN Cc1cc(/C=N/c2ccccc2O)c(C)n1-c1cccc(C)c1 ZINC000016349898 182041851 /nfs/dbraw/zinc/04/18/51/182041851.db2.gz HGFRCWTUKCQVDI-FYJGNVAPSA-N 0 0 304.393 4.859 40 30 DJEBRN CC(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2CCCC3)cc1 ZINC000016575956 182049841 /nfs/dbraw/zinc/04/98/41/182049841.db2.gz HMHNVBCCBAOPSZ-UHFFFAOYSA-N 0 0 315.420 4.681 40 30 DJEBRN O=C1c2ccccc2S/C1=C/c1ccc(Br)cc1 ZINC000016524261 182048502 /nfs/dbraw/zinc/04/85/02/182048502.db2.gz VOKKECZYTPXTJO-NTEUORMPSA-N 0 0 317.207 4.779 40 30 DJEBRN O=C(/C=C\c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000016980992 182067597 /nfs/dbraw/zinc/06/75/97/182067597.db2.gz ZSTZCXBJHPAPIQ-KMKOMSMNSA-N 0 0 321.601 4.999 40 30 DJEBRN C=C1CC2(C[C@H](c3ccccc3)O[C@H](c3ccccc3)C2)OC1=O ZINC000017176262 182078431 /nfs/dbraw/zinc/07/84/31/182078431.db2.gz KYNODWLDEFWGRT-PMSBKCLSSA-N 0 0 320.388 4.521 40 30 DJEBRN C=C(C)C(=O)Oc1ccccc1/C=C\C(=O)CCCCCC ZINC000017127575 182076139 /nfs/dbraw/zinc/07/61/39/182076139.db2.gz NHAHUCPZKYLHFT-YPKPFQOOSA-N 0 0 300.398 4.721 40 30 DJEBRN CN(C)c1ccc(/C=C2\CC(C)(C)c3ccccc3C2=O)cc1 ZINC000017325365 182083489 /nfs/dbraw/zinc/08/34/89/182083489.db2.gz SNOHYIHCRZELSC-DTQAZKPQSA-N 0 0 305.421 4.700 40 30 DJEBRN Clc1ccc(/C=N/CC/N=C\c2ccc(Cl)cc2)cc1 ZINC000018032368 182090348 /nfs/dbraw/zinc/09/03/48/182090348.db2.gz VMWYCJFPSDIEJB-UHWBUFEVSA-N 0 0 305.208 4.531 40 30 DJEBRN CSC(=NC(=O)Nc1ccc(Cl)cc1)Nc1ccccc1 ZINC000018058948 182091349 /nfs/dbraw/zinc/09/13/49/182091349.db2.gz VAKIPDBRGKEEGR-UHFFFAOYSA-N 0 0 319.817 4.703 40 30 DJEBRN COc1cc(/C=N/c2ccc(C(C)C)cc2)cc(OC)c1OC ZINC000018066886 182092170 /nfs/dbraw/zinc/09/21/70/182092170.db2.gz BNJVKTRSEJDNPE-UDWIEESQSA-N 0 0 313.397 4.586 40 30 DJEBRN Oc1ccc(/N=C/c2ccc(/C=N\c3ccc(O)cc3)cc2)cc1 ZINC000018066656 182092183 /nfs/dbraw/zinc/09/21/83/182092183.db2.gz WPKCAAZPBXYJCW-VOKWCDJLSA-N 0 0 316.360 4.599 40 30 DJEBRN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(N)c2C#N)cc1 ZINC000019841853 182155607 /nfs/dbraw/zinc/15/56/07/182155607.db2.gz HJOGGPNHELJJNR-UHFFFAOYSA-N 0 0 319.795 4.831 40 30 DJEBRN C=CCOc1ccc(CNc2ccc(Br)cc2)cc1 ZINC000020090278 182185859 /nfs/dbraw/zinc/18/58/59/182185859.db2.gz QMBAUWROLFYYIL-UHFFFAOYSA-N 0 0 318.214 4.626 40 30 DJEBRN C/C(=N\OC(=O)c1cccc2ccccc21)c1ccc(C)cc1 ZINC000020357356 182211028 /nfs/dbraw/zinc/21/10/28/182211028.db2.gz LAYHNBZOSFSIHV-RCCKNPSSSA-N 0 0 303.361 4.729 40 30 DJEBRN O/N=C/c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 ZINC000041127068 183168895 /nfs/dbraw/zinc/16/88/95/183168895.db2.gz KIZNBHGXJNVVPD-REZTVBANSA-N 0 0 307.136 4.610 40 30 DJEBRN N#Cc1c(Cl)nc2c(c1-c1cccc(Cl)c1)CCCC2 ZINC000041516878 183196699 /nfs/dbraw/zinc/19/66/99/183196699.db2.gz OFXYYGREYBPJNE-UHFFFAOYSA-N 0 0 303.192 4.806 40 30 DJEBRN O=C1C=C(c2ccc(Br)cc2)CCc2ccccc21 ZINC000028527046 256531206 /nfs/dbraw/zinc/53/12/06/256531206.db2.gz DJFLUBZDXGUXJB-UHFFFAOYSA-N 0 0 313.194 4.662 40 30 DJEBRN COc1cccc(C(=O)/C=C/c2ccccc2C(F)(F)F)c1 ZINC000057437935 256538072 /nfs/dbraw/zinc/53/80/72/256538072.db2.gz UAHVTPOMQNJCJU-MDZDMXLPSA-N 0 0 306.283 4.610 40 30 DJEBRN C(=N/C1=N[C@H](c2ccco2)[C@H](c2ccco2)S1)\c1ccccc1 ZINC000059461317 256539739 /nfs/dbraw/zinc/53/97/39/256539739.db2.gz PXKZKEXEVVMXLA-AKLVUOHOSA-N 0 0 322.389 4.877 40 30 DJEBRN CCCCCCCOc1ccc(C(=O)NCCCCC)cc1 ZINC000100969258 256567230 /nfs/dbraw/zinc/56/72/30/256567230.db2.gz FZIMKDNRLCLDHF-UHFFFAOYSA-N 0 0 305.462 4.956 40 30 DJEBRN CCOc1ccc(/N=C/c2cc(Cl)c(OC)c(OC)c2)cc1 ZINC000006962158 257218833 /nfs/dbraw/zinc/21/88/33/257218833.db2.gz VJKBEJUUIKLCRL-YBFXNURJSA-N 0 0 319.788 4.507 40 30 DJEBRN CC(=CC(=O)c1ccc(C)o1)Nc1cccc(Br)c1 ZINC000409360686 257219989 /nfs/dbraw/zinc/21/99/89/257219989.db2.gz PJYHSNSJMGXHHF-CSKARUKUSA-N 0 0 320.186 4.549 40 30 DJEBRN Cc1cc(/C=N/c2cccc(Cl)c2)c(C)n1-c1ccccn1 ZINC000409243449 257220021 /nfs/dbraw/zinc/22/00/21/257220021.db2.gz YRLVDQBTUCDZLU-CIAFOILYSA-N 0 0 309.800 4.893 40 30 DJEBRN C=CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1OC ZINC000409212961 257220863 /nfs/dbraw/zinc/22/08/63/257220863.db2.gz SOCCLARBEUWJKR-UDWIEESQSA-N 0 0 315.800 4.972 40 30 DJEBRN COc1cccc(NC=CC(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000409179844 257221073 /nfs/dbraw/zinc/22/10/73/257221073.db2.gz NZLNEXFVUXHISJ-BQYQJAHWSA-N 0 0 322.191 4.811 40 30 DJEBRN C=CCc1cc(CNc2ccc(C)cc2)cc(OCC)c1OC ZINC000409112843 257222159 /nfs/dbraw/zinc/22/21/59/257222159.db2.gz LYEONYAZAHNDPQ-UHFFFAOYSA-N 0 0 311.425 4.743 40 30 DJEBRN C=CCc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1OC ZINC000409118327 257222354 /nfs/dbraw/zinc/22/23/54/257222354.db2.gz PASYYCPFBMBZMI-UHFFFAOYSA-N 0 0 311.425 4.661 40 30 DJEBRN C=CCc1cc(CNc2cccc(C)c2)cc(OCC)c1OC ZINC000409111924 257222576 /nfs/dbraw/zinc/22/25/76/257222576.db2.gz AFRNGAHAQQBBIZ-UHFFFAOYSA-N 0 0 311.425 4.743 40 30 DJEBRN C=CCOc1ccc(CNc2cc(Cl)ccc2C)cc1OC ZINC000409115650 257222581 /nfs/dbraw/zinc/22/25/81/257222581.db2.gz NFLVLHXNFXBCLF-UHFFFAOYSA-N 0 0 317.816 4.834 40 30 DJEBRN C=CCOc1c(CC=C)cc(CNc2ccccc2C)cc1OC ZINC000409117014 257222584 /nfs/dbraw/zinc/22/25/84/257222584.db2.gz KKGYHBBZMYQVNX-UHFFFAOYSA-N 0 0 323.436 4.909 40 30 DJEBRN C=CCOc1c(Cl)cc(CNc2cccc(C)c2)cc1OC ZINC000409119906 257222603 /nfs/dbraw/zinc/22/26/03/257222603.db2.gz UVHPVNHNEDZLKG-UHFFFAOYSA-N 0 0 317.816 4.834 40 30 DJEBRN CCOc1ccc(Cl)cc1/C=N\c1ccc(N(C)C)cc1 ZINC000409100886 257222740 /nfs/dbraw/zinc/22/27/40/257222740.db2.gz XDANNGYHGFDFLR-UNOMPAQXSA-N 0 0 302.805 4.555 40 30 DJEBRN C=CCSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 ZINC000409100857 257222757 /nfs/dbraw/zinc/22/27/57/257222757.db2.gz WZSZHMRLIVKHGZ-UHFFFAOYSA-N 0 0 307.422 4.521 40 30 DJEBRN CCOc1cc2c(cc1/C=N\c1cccc(Cl)c1C)OCO2 ZINC000409105730 257222784 /nfs/dbraw/zinc/22/27/84/257222784.db2.gz KGALOVMREZGNSC-OCKHKDLRSA-N 0 0 317.772 4.526 40 30 DJEBRN CCOc1ccc(Cl)cc1C=Nc1ccc(C(C)=O)cc1 ZINC000409096841 257222810 /nfs/dbraw/zinc/22/28/10/257222810.db2.gz GTMGAJMXBNXRJQ-YBFXNURJSA-N 0 0 301.773 4.692 40 30 DJEBRN O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(F)c(Cl)c2)c1 ZINC000409105136 257223122 /nfs/dbraw/zinc/22/31/22/257223122.db2.gz JHEIVVONOHAZKQ-REZTVBANSA-N 0 0 313.115 4.791 40 30 DJEBRN Fc1cc(/C=N\c2ccc(Cl)cc2)ccc1N1CCCC1 ZINC000409084355 257223510 /nfs/dbraw/zinc/22/35/10/257223510.db2.gz BICXRCNYJOOYBN-NDENLUEZSA-N 0 0 302.780 4.830 40 30 DJEBRN CSc1ccccc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000409091971 257223586 /nfs/dbraw/zinc/22/35/86/257223586.db2.gz WMPMAFZNKKKKII-CXUHLZMHSA-N 0 0 306.774 4.721 40 30 DJEBRN Cc1ccc(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl ZINC000409066247 257223624 /nfs/dbraw/zinc/22/36/24/257223624.db2.gz KPQXLAXTXVDRCK-IUXPMGMMSA-N 0 0 309.152 4.961 40 30 DJEBRN COc1ccccc1Oc1ccc(/N=C/c2cccn2C)cc1 ZINC000409086985 257223682 /nfs/dbraw/zinc/22/36/82/257223682.db2.gz IEMDBQDYSRELSC-XSFVSMFZSA-N 0 0 306.365 4.577 40 30 DJEBRN CC[C@@H](C)Oc1ccc(C=NNc2ccccc2)cc1Cl ZINC000409012465 257224023 /nfs/dbraw/zinc/22/40/23/257224023.db2.gz KGAQGOMWVKHHSZ-KZKLBEMASA-N 0 0 302.805 4.963 40 30 DJEBRN N#Cc1ccc(-c2ccc(/C=N/c3ccc(F)cc3F)o2)cc1 ZINC000409022573 257224341 /nfs/dbraw/zinc/22/43/41/257224341.db2.gz BKCPMPAVEZKHSV-SSDVNMTOSA-N 0 0 308.287 4.847 40 30 DJEBRN CCOc1cccc(/N=C\c2cccc(OC)c2OC(C)C)c1 ZINC000409015739 257224355 /nfs/dbraw/zinc/22/43/55/257224355.db2.gz RZTFVBCWCWSBIN-MOSHPQCFSA-N 0 0 313.397 4.632 40 30 DJEBRN Cc1nn(-c2ccccc2)c(C)c1C=NNc1ccc(C)cc1C ZINC000408995011 257224719 /nfs/dbraw/zinc/22/47/19/257224719.db2.gz KNYFMJNEFOTJIZ-BKUYFWCQSA-N 0 0 318.424 4.552 40 30 DJEBRN CC[C@H](C)Oc1ccc(/C=N/c2ccc(O)cc2)cc1Cl ZINC000409009969 257224905 /nfs/dbraw/zinc/22/49/05/257224905.db2.gz ARULAKLKIBCFLP-MKFNJMOCSA-N 0 0 303.789 4.974 40 30 DJEBRN CN(C)c1ccc(-n2cccc2/C=N/c2cccc(Cl)c2)cc1 ZINC000408949821 257225251 /nfs/dbraw/zinc/22/52/51/257225251.db2.gz CJXKPLHOZSIMJT-KGENOOAVSA-N 0 0 323.827 4.947 40 30 DJEBRN COc1cc(C)c(C=C2C(=O)c3ccccc3C2=O)cc1C(C)C ZINC000408852232 257226193 /nfs/dbraw/zinc/22/61/93/257226193.db2.gz FAYQBMMLAXBPJA-UHFFFAOYSA-N 0 0 320.388 4.590 40 30 DJEBRN Cc1cc(/C=N\c2cccc(O)c2)c(C)n1-c1cccc(C)c1 ZINC000408757015 257226519 /nfs/dbraw/zinc/22/65/19/257226519.db2.gz VRWQEHVPQAUMLJ-BKUYFWCQSA-N 0 0 304.393 4.859 40 30 DJEBRN Cc1sc(/N=C/c2c(C)n(C)c3ccccc23)c(C#N)c1C ZINC000408812169 257226762 /nfs/dbraw/zinc/22/67/62/257226762.db2.gz CGKMLLSGYPAAEH-KEBDBYFISA-N 0 0 307.422 4.787 40 30 DJEBRN CCC(=CC(=O)c1ccncc1)Nc1ccc(Cl)c(Cl)c1 ZINC000408751416 257226965 /nfs/dbraw/zinc/22/69/65/257226965.db2.gz OLBNAUAIBFSFRG-BENRWUELSA-N 0 0 321.207 4.977 40 30 DJEBRN Cc1cc(C=NNc2ccccc2)c(C)n1-c1ccc(C)cc1 ZINC000408739360 257227412 /nfs/dbraw/zinc/22/74/12/257227412.db2.gz VWMVHPFZWQNLMJ-KGENOOAVSA-N 0 0 303.409 4.849 40 30 DJEBRN C=CCc1cc(C(=O)Nc2ccccc2C(C)C)ccc1OC ZINC000408703079 257228424 /nfs/dbraw/zinc/22/84/24/257228424.db2.gz MSQRRDPGOFWUHO-UHFFFAOYSA-N 0 0 309.409 4.799 40 30 DJEBRN CCCOc1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000408601815 257229012 /nfs/dbraw/zinc/22/90/12/257229012.db2.gz LJQSDZOPFISRRI-LDADJPATSA-N 0 0 311.410 4.531 40 30 DJEBRN C/C(=N\OC(=O)c1ccc(-c2ccccc2)cc1)c1cccs1 ZINC000005447056 332703992 /nfs/dbraw/zinc/70/39/92/332703992.db2.gz FBKDVNVLJVNNLT-XSFVSMFZSA-N 0 0 321.401 4.996 40 30 DJEBRN C/C=C1/C(=O)C[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000584567024 337362547 /nfs/dbraw/zinc/36/25/47/337362547.db2.gz WDXRGPWQVHZTQJ-PXYKUDORSA-N 0 0 312.453 4.644 40 30 DJEBRN C=CCSCc1ccc(C(=O)Nc2c(C)cccc2C)cc1 ZINC000032117673 519076325 /nfs/dbraw/zinc/07/63/25/519076325.db2.gz AATBABMOMFMMSO-UHFFFAOYSA-N 0 0 311.450 4.975 40 30 DJEBRN COc1ccc(-c2csc(N=NC[C@@H]3CC=CCC3)n2)cc1 ZINC000006182109 523164901 /nfs/dbraw/zinc/16/49/01/523164901.db2.gz XFPOHVQKFSXJCQ-VBEHJTROSA-N 0 0 313.426 4.573 40 30 DJEBRN N#C[C@H](NC1CCCCC1)c1ccccc1OCc1ccccc1 ZINC000016848725 526510091 /nfs/dbraw/zinc/51/00/91/526510091.db2.gz AXHKPQXIABWXND-FQEVSTJZSA-N 0 0 320.436 4.753 40 30 DJEBRN Clc1ccc(/C=N/CCC/N=C\c2ccc(Cl)cc2)cc1 ZINC000017323107 526939366 /nfs/dbraw/zinc/93/93/66/526939366.db2.gz WXDYPNCEAYJOSS-AYRZQKSOSA-N 0 0 319.235 4.922 40 30 DJEBRN O=C(/C=C/c1ccccc1O)C(c1ccccc1)c1ccccc1 ZINC000001624903 527635453 /nfs/dbraw/zinc/63/54/53/527635453.db2.gz OUNXYUNDPLNWDU-FOCLMDBBSA-N 0 0 314.384 4.807 40 30 DJEBRN C=CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000226257912 563913160 /nfs/dbraw/zinc/91/31/60/563913160.db2.gz VEPVAPUHZYAKMO-VMPITWQZSA-N 0 0 323.175 4.996 40 30 DJEBRN C=CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2C)o1 ZINC000226256639 563913222 /nfs/dbraw/zinc/91/32/22/563913222.db2.gz IQSZRUYJEQSTEG-RMKNXTFCSA-N 0 0 302.757 4.651 40 30 DJEBRN N#Cc1ccc2c(ccn2Cc2ccc(Cl)c(Cl)c2)c1 ZINC000216945931 563941733 /nfs/dbraw/zinc/94/17/33/563941733.db2.gz VTLKFSHGERXSCG-UHFFFAOYSA-N 0 0 301.176 4.868 40 30 DJEBRN Clc1ccc(/C=N/c2ccc3nccnc3c2)c(Cl)c1 ZINC000000361983 563244681 /nfs/dbraw/zinc/24/46/81/563244681.db2.gz KFQTURBBYWHTBC-AWQFTUOYSA-N 0 0 302.164 4.687 40 30 DJEBRN Oc1ccc(Cl)cc1/C=N/c1ccccc1N1CCCCC1 ZINC000000569699 563267316 /nfs/dbraw/zinc/26/73/16/563267316.db2.gz DKPNQXUNTLKJKZ-DEDYPNTBSA-N 0 0 314.816 4.787 40 30 DJEBRN Clc1ccc(/C(=N\N2CCCCCC2)c2ccccc2)cc1 ZINC000001574990 563285527 /nfs/dbraw/zinc/28/55/27/563285527.db2.gz VZKCICTWFPVVJS-VZCXRCSSSA-N 0 0 312.844 4.968 40 30 DJEBRN CC(C)(Br)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000001592436 563286871 /nfs/dbraw/zinc/28/68/71/563286871.db2.gz DCOCSTMLINJXPO-GQCTYLIASA-N 0 0 322.029 4.749 40 30 DJEBRN C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013542964 563383407 /nfs/dbraw/zinc/38/34/07/563383407.db2.gz RWBRUCCWZPSBFC-SJOKZOANSA-N 0 0 316.485 4.515 40 30 endogenous,in-man DJEBRN COc1ccc(C(=O)C=C(C)Nc2cc(Cl)ccc2C)cc1 ZINC000032100331 563441505 /nfs/dbraw/zinc/44/15/05/563441505.db2.gz BYWIXZOFEMFRCX-JLHYYAGUSA-N 0 0 315.800 4.856 40 30 DJEBRN Cc1ccccc1C(=O)/C=C/c1cccc(Br)c1 ZINC000071977142 563501272 /nfs/dbraw/zinc/50/12/72/563501272.db2.gz HVCGDAZSJAVALI-MDZDMXLPSA-N 0 0 301.183 4.654 40 30 DJEBRN CCc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 ZINC000071976902 563501412 /nfs/dbraw/zinc/50/14/12/563501412.db2.gz RIKZUQGWXVRKTL-KPKJPENVSA-N 0 0 315.210 4.908 40 30 DJEBRN Cc1ccc(C(=O)/C=C/c2ccc(Br)cc2)c(C)c1 ZINC000071977112 563501558 /nfs/dbraw/zinc/50/15/58/563501558.db2.gz NEMQNPHSNWIEEH-UXBLZVDNSA-N 0 0 315.210 4.962 40 30 DJEBRN Cc1ccc(C(=O)/C=C/c2cccc(Br)c2)c(C)c1 ZINC000071977114 563501593 /nfs/dbraw/zinc/50/15/93/563501593.db2.gz BOTCIEKHXOKJGI-VQHVLOKHSA-N 0 0 315.210 4.962 40 30 DJEBRN COc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1OC ZINC000071977188 563501645 /nfs/dbraw/zinc/50/16/45/563501645.db2.gz ILZQEYLXWQBLRT-XYOKQWHBSA-N 0 0 324.420 4.897 40 30 DJEBRN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3C)s1 ZINC000095117791 563529089 /nfs/dbraw/zinc/52/90/89/563529089.db2.gz GMKOTBYJRHXADL-OLZOCXBDSA-N 0 0 324.449 4.683 40 30 DJEBRN Fc1cc(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c1F ZINC000100501760 563551375 /nfs/dbraw/zinc/55/13/75/563551375.db2.gz OSUMUXITIBIVNW-UHFFFAOYSA-N 0 0 316.122 4.606 40 30 DJEBRN C(=N/c1cccn2cc(-c3ccccc3)nc12)\c1cccs1 ZINC000100924055 563554242 /nfs/dbraw/zinc/55/42/42/563554242.db2.gz QQNQPOSODNKPGO-XDHOZWIPSA-N 0 0 303.390 4.813 40 30 DJEBRN Cc1ccc(C(C)C)c(O)c1NN=Cc1cc(Cl)ccc1O ZINC000104043849 563561948 /nfs/dbraw/zinc/56/19/48/563561948.db2.gz RFXPCGMBXGNDRY-OCKHKDLRSA-N 0 0 318.804 4.629 40 30 DJEBRN CCCCCCCCCc1ccc(OCCOC(C)=O)cc1 ZINC000104260026 563563824 /nfs/dbraw/zinc/56/38/24/563563824.db2.gz KIYHFIFEGVBZIK-UHFFFAOYSA-N 0 0 306.446 4.922 40 30 DJEBRN CCCCCCCCOP(=O)(N1C[C@@H]1CC)N1C[C@@H]1CC ZINC000104373114 563564362 /nfs/dbraw/zinc/56/43/62/563564362.db2.gz UUYGYIWMOZPCLX-NVNACKGYSA-N 0 0 316.426 4.660 40 30 DJEBRN CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1O ZINC000006958834 563595995 /nfs/dbraw/zinc/59/59/95/563595995.db2.gz YBJAHCVORHUVAR-VXLYETTFSA-N 0 0 303.789 4.812 40 30 DJEBRN C=CCOc1ccc(-c2nc3ccccc3s2)cc1OCC ZINC000006961136 563596198 /nfs/dbraw/zinc/59/61/98/563596198.db2.gz OESMVYBHLPUORW-UHFFFAOYSA-N 0 0 311.406 4.927 40 30 DJEBRN CCCn1c2ccc(/C(C)=N/O)cc2c2cc(/C(C)=N/O)ccc21 ZINC000100536023 563631784 /nfs/dbraw/zinc/63/17/84/563631784.db2.gz JNXLXWXDFRJHTM-ZIOPAAQOSA-N 0 0 323.396 4.601 40 30 DJEBRN C=CCn1cc(/C=N/NCc2ccc(Cl)cc2)c2ccccc21 ZINC000010118866 563653040 /nfs/dbraw/zinc/65/30/40/563653040.db2.gz OKWJMEZDSMFKBE-LPYMAVHISA-N 0 0 323.827 4.604 40 30 DJEBRN CC(C)c1ccc(NN=C2c3cc(C(C)C)ccc3NC2=O)cc1 ZINC000223730469 563735846 /nfs/dbraw/zinc/73/58/46/563735846.db2.gz GFMXYYYHKAEOAY-UHFFFAOYSA-N 0 0 321.424 4.702 40 30 DJEBRN N#CCCCc1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000225295896 563751375 /nfs/dbraw/zinc/75/13/75/563751375.db2.gz KAVNXDNXFZAVPI-UHFFFAOYSA-N 0 0 309.800 4.584 40 30 DJEBRN CCCCCOc1ccccc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000059417069 563771692 /nfs/dbraw/zinc/77/16/92/563771692.db2.gz UFMMSJGLSPSQOC-XSFVSMFZSA-N 0 0 322.412 4.578 40 30 DJEBRN CO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3C[C@@H]3O[C@@]32C1 ZINC000122625471 563773429 /nfs/dbraw/zinc/77/34/29/563773429.db2.gz TZWWSSIPDKXTCH-NQVQJYAZSA-N 0 0 304.474 4.566 40 30 DJEBRN C=C[C@]1(O)CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@H]2C1 ZINC000253617095 563815107 /nfs/dbraw/zinc/81/51/07/563815107.db2.gz CKYVWTCPDMRECD-MXRBDKCISA-N 0 0 316.485 4.515 40 30 DJEBRN C=C1CC[C@H]2C(C)(C)CC(=O)C[C@]2(C)[C@@H]1CC[C@H](C)CCO ZINC000077257174 563815896 /nfs/dbraw/zinc/81/58/96/563815896.db2.gz GTIFKCGLBKITLG-XBQLCILLSA-N 0 0 306.490 4.763 40 30 biogenic,in-vitro DJEBRN FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000100475662 563821702 /nfs/dbraw/zinc/82/17/02/563821702.db2.gz IXVAHJDLGHPNSM-UHFFFAOYSA-N 0 0 316.497 4.802 40 30 DJEBRN C=C(F)Cc1cc(-c2ccc(O)c(CC(=C)F)c2)ccc1O ZINC000098174850 563823971 /nfs/dbraw/zinc/82/39/71/563823971.db2.gz VBYMYUKLCXNRAO-UHFFFAOYSA-N 0 0 302.320 4.816 40 30 DJEBRN C=CCOc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 ZINC000008554743 563835302 /nfs/dbraw/zinc/83/53/02/563835302.db2.gz SYDUMRAEHIAKBO-UHFFFAOYSA-N 0 0 302.761 4.549 40 30 DJEBRN C=C(C)COc1cccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)c1 ZINC000219789957 563868939 /nfs/dbraw/zinc/86/89/39/563868939.db2.gz YTBODGKHOWWKAL-KRWDZBQOSA-N 0 0 323.436 4.749 40 30 DJEBRN C=CCSc1ccccc1C(=O)Nc1cccc(OCC)c1 ZINC000219812911 563868975 /nfs/dbraw/zinc/86/89/75/563868975.db2.gz BCPCDRJJRNXQDX-UHFFFAOYSA-N 0 0 313.422 4.616 40 30 DJEBRN C=CCOc1ccc(C(=O)N[C@H](CC)c2ccc(C)c(C)c2)cc1 ZINC000219643456 563869032 /nfs/dbraw/zinc/86/90/32/563869032.db2.gz OXMICXLIDFCIQG-HXUWFJFHSA-N 0 0 323.436 4.749 40 30 DJEBRN C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO ZINC000031155251 563873340 /nfs/dbraw/zinc/87/33/40/563873340.db2.gz FSLWKIHHQUNBQK-WZYDXASZSA-N 0 0 304.474 4.683 40 30 biogenic,in-vitro DJEBRN C=C1[C@@H]2C[C@@H]3[C@@H](c4ccc(-n5cccn5)cc4)OCC[C@]3(C2)[C@@H]1C ZINC000257256731 563884994 /nfs/dbraw/zinc/88/49/94/563884994.db2.gz KMQRSQXKWMKNMP-SFUAEMGMSA-N 0 0 320.436 4.552 40 30 DJEBRN C=CCOc1ccc(/C=N/c2ccccc2)cc1Br ZINC000006295858 563921314 /nfs/dbraw/zinc/92/13/14/563921314.db2.gz JXJNZQYNDSNMON-LDADJPATSA-N 0 0 316.198 4.765 40 30 DJEBRN CCc1cccc2c(C#N)cn(CCCOc3ccccc3C)c21 ZINC000006945259 563921664 /nfs/dbraw/zinc/92/16/64/563921664.db2.gz UOOYUJGHBSJAEP-UHFFFAOYSA-N 0 0 318.420 4.853 40 30 DJEBRN CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1OC ZINC000006960434 563921823 /nfs/dbraw/zinc/92/18/23/563921823.db2.gz ZIBIPUVNXHPMQM-YBFXNURJSA-N 0 0 303.789 4.806 40 30 DJEBRN CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Cl)c1OC ZINC000006959166 563921815 /nfs/dbraw/zinc/92/18/15/563921815.db2.gz ZIWKRRZXLIMPKJ-YBFXNURJSA-N 0 0 319.788 4.507 40 30 DJEBRN C#CCOc1ccc(Cl)cc1/C=N/c1ccc(OCC)cc1 ZINC000006962332 563921849 /nfs/dbraw/zinc/92/18/49/563921849.db2.gz CFSBMLRFCPSNSX-DEDYPNTBSA-N 0 0 313.784 4.501 40 30 DJEBRN Cc1ccc(-c2ccc(C(=O)Nc3ccccc3C#N)o2)cc1C ZINC000033654982 563922973 /nfs/dbraw/zinc/92/29/73/563922973.db2.gz BKIVHJQNBMERHO-UHFFFAOYSA-N 0 0 316.360 4.687 40 30 DJEBRN Cc1cc(/N=C/c2cc(F)c(N3CCCC3)cc2C)ccc1F ZINC000006545953 563924470 /nfs/dbraw/zinc/92/44/70/563924470.db2.gz OAFSOPACNVTFEZ-WSDLNYQXSA-N 0 0 314.379 4.932 40 30 DJEBRN CC(C)(C)c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 ZINC000164856159 563924605 /nfs/dbraw/zinc/92/46/05/563924605.db2.gz IKOHSGFCRRZNKV-CJLVFECKSA-N 0 0 322.452 4.571 40 30 DJEBRN N#Cc1cc(N)c(Oc2ccc(Cl)cc2)n1C1CCCC1 ZINC000225882242 563939257 /nfs/dbraw/zinc/93/92/57/563939257.db2.gz ZXQKYOMTDPHTMS-UHFFFAOYSA-N 0 0 301.777 4.503 40 30 DJEBRN COc1cccc(/C=N/c2cc(-c3ccccc3)ccc2O)c1O ZINC000003033561 563941775 /nfs/dbraw/zinc/94/17/75/563941775.db2.gz ZQSPBIOOSYKBQT-FYJGNVAPSA-N 0 0 319.360 4.524 40 30 DJEBRN C(=NN=c1[nH]c2ccccc2s1)c1cccc2ccccc12 ZINC000004523133 563959568 /nfs/dbraw/zinc/95/95/68/563959568.db2.gz XNHQMOOJQSXYHW-UNOMPAQXSA-N 0 0 303.390 4.896 40 30 DJEBRN Cc1sc(N=NC(C)c2ccccc2)nc1-c1ccccc1 ZINC000006184757 563959582 /nfs/dbraw/zinc/95/95/82/563959582.db2.gz JGIYDDIAVKHADI-DEDYPNTBSA-N 0 0 307.422 4.955 40 30 DJEBRN Cc1nc(N)c(C#N)c(/C=C/c2ccccc2)c1-c1ccccc1 ZINC000408977856 563960492 /nfs/dbraw/zinc/96/04/92/563960492.db2.gz GACCHUJRYKEXEX-OUKQBFOZSA-N 0 0 311.388 4.681 40 30 DJEBRN CC(=NNc1nc2ccccc2n1C)c1cccc2ccccc21 ZINC000096997224 185395670 /nfs/dbraw/zinc/39/56/70/185395670.db2.gz NMUREQNFJGDACG-HMAPJEAMSA-N 0 0 314.392 4.563 40 30 DJEBRN CC(=CC(=O)c1cccnc1)Nc1cccc(Cl)c1Cl ZINC000032100689 190656731 /nfs/dbraw/zinc/65/67/31/190656731.db2.gz GZQGGOIBHZSMCK-CSKARUKUSA-N 0 0 307.180 4.587 40 30 DJEBRN C(=N/c1cc(-c2ccccc2)nn1-c1ccccc1)\c1cccnc1 ZINC000000066541 180682410 /nfs/dbraw/zinc/68/24/10/180682410.db2.gz BSTHOGULEVHKJB-XQNSMLJCSA-N 0 0 324.387 4.685 40 30 DJEBRN C[C@H](N[C@@H](C#N)CC12CC3CC(CC(C3)C1)C2)c1ccccc1 ZINC000073332337 191305663 /nfs/dbraw/zinc/30/56/63/191305663.db2.gz ZFTNCQDAADYNFW-ZCQORQLVSA-N 0 0 308.469 4.836 40 30 DJEBRN C#C[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004743091 181146169 /nfs/dbraw/zinc/14/61/69/181146169.db2.gz DNZAUZMYWADSJC-URNIPBEBSA-N 0 0 300.486 4.784 40 30 DJEBRN CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000004921425 181172941 /nfs/dbraw/zinc/17/29/41/181172941.db2.gz NNJAFVSACXMXSE-PVXGZESHSA-N 0 0 314.469 4.579 40 30 DJEBRN Cc1ccc(C)c(-c2csc(N=NCc3ccccc3)n2)c1 ZINC000004957152 181178863 /nfs/dbraw/zinc/17/88/63/181178863.db2.gz FXBPJRJZOGXGBI-YBFXNURJSA-N 0 0 307.422 4.873 40 30 DJEBRN CSC(=S)N/N=C(\C)c1ccc2cc3ccccc3cc2c1 ZINC000005282582 181225633 /nfs/dbraw/zinc/22/56/33/181225633.db2.gz NOKQEISGVAXKEJ-XDHOZWIPSA-N 0 0 324.474 4.955 40 30 DJEBRN CC(C)(C)C#C[C@@H]1CC(c2ccccc2)=NN1c1ccccc1 ZINC000005292517 181227136 /nfs/dbraw/zinc/22/71/36/181227136.db2.gz MWRGHXPSHSQISC-LJQANCHMSA-N 0 0 302.421 4.719 40 30 DJEBRN CCSc1nc(-c2ccco2)cc(-c2ccccc2)c1C#N ZINC000005333275 181230377 /nfs/dbraw/zinc/23/03/77/181230377.db2.gz VWRJTUUPEBEPTC-UHFFFAOYSA-N 0 0 306.390 4.992 40 30 DJEBRN O=C(/C=C\c1ccccc1O)C(c1ccccc1)c1ccccc1 ZINC000005722873 181277364 /nfs/dbraw/zinc/27/73/64/181277364.db2.gz OUNXYUNDPLNWDU-NXVVXOECSA-N 0 0 314.384 4.807 40 30 DJEBRN O=C(/C=C/c1cccc(Cl)c1)c1ccc(Br)cc1 ZINC000005749771 181280240 /nfs/dbraw/zinc/28/02/40/181280240.db2.gz MIJGWQXJHYVBNQ-RUDMXATFSA-N 0 0 321.601 4.999 40 30 DJEBRN Cc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1 ZINC000005745148 181280304 /nfs/dbraw/zinc/28/03/04/181280304.db2.gz SSFBIJVHFIFWPE-MDZDMXLPSA-N 0 0 301.183 4.654 40 30 DJEBRN O=C(/C(=C/c1ccc(O)cc1)c1ccccc1)c1ccccc1 ZINC000005810696 181285469 /nfs/dbraw/zinc/28/54/69/181285469.db2.gz RZBABEFHJKXEBA-HMMYKYKNSA-N 0 0 300.357 4.816 40 30 DJEBRN Cc1cc(Cl)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O ZINC000006500868 181346492 /nfs/dbraw/zinc/34/64/92/181346492.db2.gz FMHHATDPPMPIBU-KEBDBYFISA-N 0 0 303.833 4.742 40 30 DJEBRN CC(=NN=c1[nH]c2ccccc2s1)c1ccc(Cl)s1 ZINC000006672854 181368738 /nfs/dbraw/zinc/36/87/38/181368738.db2.gz RALAZMSIPWDRTG-LZYBPNLTSA-N 0 0 307.831 4.847 40 30 DJEBRN C=C(C)COc1cccc(C(=O)N[C@H](C)c2cc(C)ccc2C)c1 ZINC000219785926 201563150 /nfs/dbraw/zinc/56/31/50/201563150.db2.gz UJHPSHFRQHIRKL-QGZVFWFLSA-N 0 0 323.436 4.749 40 30 DJEBRN C=C(C)COc1cccc(C(=O)N[C@@H](CC)c2ccc(C)cc2)c1 ZINC000219790135 201563179 /nfs/dbraw/zinc/56/31/79/201563179.db2.gz KGQKQTDEIXTZTI-FQEVSTJZSA-N 0 0 323.436 4.831 40 30 DJEBRN C=CCSc1ccccc1C(=O)NCc1ccc(Cl)cc1 ZINC000219799613 201563662 /nfs/dbraw/zinc/56/36/62/201563662.db2.gz IWQDQJKPCVRZOJ-UHFFFAOYSA-N 0 0 317.841 4.548 40 30 DJEBRN C=CCOc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 ZINC000014833544 181972671 /nfs/dbraw/zinc/97/26/71/181972671.db2.gz MSPAVJWIZFKEGT-LFYBBSHMSA-N 0 0 313.784 4.557 40 30 DJEBRN CCc1ccc(/N=C2\CCCN2C(=O)Nc2ccccc2)cc1 ZINC000016778107 182060963 /nfs/dbraw/zinc/06/09/63/182060963.db2.gz IMSHKNMPURCEKS-CZIZESTLSA-N 0 0 307.397 4.607 40 30 DJEBRN N#Cc1ccc(COc2ccc(-c3ccc(O)cc3)cc2)cc1 ZINC000019075478 182104098 /nfs/dbraw/zinc/10/40/98/182104098.db2.gz OFTKDSDQSVQANM-UHFFFAOYSA-N 0 0 301.345 4.510 40 30 DJEBRN O=C1c2cccc3cccc(c32)C/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000020494389 182224286 /nfs/dbraw/zinc/22/42/86/182224286.db2.gz BVWDWIKDKHCRAI-LFIBNONCSA-N 0 0 315.328 4.570 40 30 DJEBRN N#Cc1c(Cl)nc2c(c1-c1ccc(Cl)cc1)CCCC2 ZINC000041516880 183196586 /nfs/dbraw/zinc/19/65/86/183196586.db2.gz UYNMMJBZIWXJAE-UHFFFAOYSA-N 0 0 303.192 4.806 40 30 DJEBRN CCCCCCCCN(CCCCCCCC)C(=O)[C@@H](C)O ZINC000104038927 193975823 /nfs/dbraw/zinc/97/58/23/193975823.db2.gz QOOLVMWGEUYJLP-GOSISDBHSA-N 0 0 313.526 4.917 40 30 DJEBRN COc1ccc(C(=O)C=CNc2ccc(C(F)(F)F)cc2)cc1 ZINC000100662099 256564576 /nfs/dbraw/zinc/56/45/76/256564576.db2.gz AVNZOIFMHRRKRI-KHPPLWFESA-N 0 0 321.298 4.523 40 30 DJEBRN CC(/C=C/C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(C)=C\CO ZINC000100891684 256565866 /nfs/dbraw/zinc/56/58/66/256565866.db2.gz PLIUCYCUYQIBDZ-ITCDGTHUSA-N 0 0 300.442 4.689 40 30 DJEBRN Cc1ccc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)cc1 ZINC000059104241 257217355 /nfs/dbraw/zinc/21/73/55/257217355.db2.gz HICQSRLBIYRZFO-RCCKNPSSSA-N 0 0 303.409 4.602 40 30 DJEBRN CCn1c(C)c(/C=C2\Cc3ccccc3C2=O)c2ccccc21 ZINC000409371928 257220268 /nfs/dbraw/zinc/22/02/68/257220268.db2.gz MQOHRJYEYOHLFO-DTQAZKPQSA-N 0 0 301.389 4.792 40 30 DJEBRN CCn1cc(C=NN=c2[nH]c3ccccc3s2)c2ccccc21 ZINC000409226944 257220983 /nfs/dbraw/zinc/22/09/83/257220983.db2.gz WNVSOLFUVPWLIJ-YBFXNURJSA-N 0 0 320.421 4.717 40 30 DJEBRN C=CCc1cc(CNc2ccccc2)cc(OCC)c1OCC ZINC000409113320 257222124 /nfs/dbraw/zinc/22/21/24/257222124.db2.gz HSGQFXOEAAXCIJ-UHFFFAOYSA-N 0 0 311.425 4.825 40 30 DJEBRN C=CCc1cc(CNc2ccccc2C)cc(OCC)c1OC ZINC000409113031 257222254 /nfs/dbraw/zinc/22/22/54/257222254.db2.gz HSFGLYGBSQVNHR-UHFFFAOYSA-N 0 0 311.425 4.743 40 30 DJEBRN C=CCc1cc(CNc2cccc(C)c2)cc(OC)c1OCC ZINC000409121246 257222365 /nfs/dbraw/zinc/22/23/65/257222365.db2.gz XKFRTLIASGYQTK-UHFFFAOYSA-N 0 0 311.425 4.743 40 30 DJEBRN C=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1O ZINC000409112310 257222533 /nfs/dbraw/zinc/22/25/33/257222533.db2.gz FSXDFUGXLRNGPH-UHFFFAOYSA-N 0 0 311.425 4.748 40 30 DJEBRN CCC(=CC(=O)c1cccnc1)Nc1cc(Cl)ccc1Cl ZINC000409062597 257223625 /nfs/dbraw/zinc/22/36/25/257223625.db2.gz XKCRUGAFQRSRBB-UKTHLTGXSA-N 0 0 321.207 4.977 40 30 DJEBRN Cc1csc(N=NC(C)c2ccc(Cl)c(Cl)c2)n1 ZINC000409062249 257223731 /nfs/dbraw/zinc/22/37/31/257223731.db2.gz QRSUKPUQXRMEII-LZYBPNLTSA-N 0 0 300.214 4.594 40 30 DJEBRN Cc1cc(N2CCCC2)ccc1/C=N\c1ccc(C)c([N+](=O)[O-])c1 ZINC000408961727 257225392 /nfs/dbraw/zinc/22/53/92/257225392.db2.gz UYNKJHULMFXDSR-MOSHPQCFSA-N 0 0 323.396 4.562 40 30 DJEBRN Cc1cccc(/N=C\c2cccn2-c2ccc(N(C)C)cc2)c1 ZINC000408954604 257225476 /nfs/dbraw/zinc/22/54/76/257225476.db2.gz TZFNSVILWDYEOH-QNGOZBTKSA-N 0 0 303.409 4.602 40 30 DJEBRN Cc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1 ZINC000408913766 257225876 /nfs/dbraw/zinc/22/58/76/257225876.db2.gz UDWLCTSXNVNQNH-QHHAONBESA-N 0 0 322.433 4.537 40 30 DJEBRN COc1ccc(/N=C/c2cccn2-c2ccccc2)cc1Cl ZINC000408854193 257225906 /nfs/dbraw/zinc/22/59/06/257225906.db2.gz ZKJPUZQJNYEORC-DEDYPNTBSA-N 0 0 310.784 4.890 40 30 DJEBRN COc1ccc(/N=C\c2c(C)n(C)c3ccccc23)cc1Cl ZINC000408849533 257225992 /nfs/dbraw/zinc/22/59/92/257225992.db2.gz WYDKNWONQBPOMF-JAIQZWGSSA-N 0 0 312.800 4.899 40 30 DJEBRN Brc1ccc(-n2cccc2/C=N/c2ccco2)cc1 ZINC000408856124 257226089 /nfs/dbraw/zinc/22/60/89/257226089.db2.gz IKUNYVSROSVGRO-GZTJUZNOSA-N 0 0 315.170 4.583 40 30 DJEBRN CCc1ccc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)cc1 ZINC000408856149 257226126 /nfs/dbraw/zinc/22/61/26/257226126.db2.gz JGEHUQDGZJMZOW-CJLVFECKSA-N 0 0 317.436 4.856 40 30 DJEBRN C=CCc1cc(C=O)ccc1OCc1cccc2ccccc21 ZINC000408854731 257226162 /nfs/dbraw/zinc/22/61/62/257226162.db2.gz APJIKVSAVLXBLO-UHFFFAOYSA-N 0 0 302.373 4.960 40 30 DJEBRN CCC(=CC(=O)c1ccncc1)Nc1cc(Cl)ccc1C ZINC000408751535 257226464 /nfs/dbraw/zinc/22/64/64/257226464.db2.gz VAAQLYMKEJUKLI-PTNGSMBKSA-N 0 0 300.789 4.632 40 30 DJEBRN Fc1ccccc1/C=N/c1nc2c(s1)-c1ccccc1CC2 ZINC000408723453 257228111 /nfs/dbraw/zinc/22/81/11/257228111.db2.gz VFYMUHWTYWATBW-RGVLZGJSSA-N 0 0 308.381 4.798 40 30 DJEBRN CCn1c2ccccc2nc1NN=C(C)c1ccc(C)cc1C ZINC000408692515 257228515 /nfs/dbraw/zinc/22/85/15/257228515.db2.gz OFLILYRXWUVUHW-QNGOZBTKSA-N 0 0 306.413 4.509 40 30 DJEBRN CCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)c(OCC)c1 ZINC000408691831 257228525 /nfs/dbraw/zinc/22/85/25/257228525.db2.gz SQANTXZVSHOVIW-ACCUITESSA-N 0 0 310.393 4.689 40 30 DJEBRN N#Cc1ccccc1CO/N=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000408593501 257229312 /nfs/dbraw/zinc/22/93/12/257229312.db2.gz QCZMMGXFPKCGFL-WSDLNYQXSA-N 0 0 320.323 4.508 40 30 DJEBRN CCC(C)(C)[C@@H]1CCC(=O)C(=CNc2ccc([N+](=O)[O-])cc2)C1 ZINC000408562709 257229533 /nfs/dbraw/zinc/22/95/33/257229533.db2.gz AIXYCEAGMUJXGD-XTZCOPOCSA-N 0 0 316.401 4.696 40 30 DJEBRN CCC(C)(C)[C@@H]1CCC(=O)C(=CNc2ccc(C)cc2O)C1 ZINC000408562697 257229604 /nfs/dbraw/zinc/22/96/04/257229604.db2.gz AGJILZRHPLJASE-OKFGHLOFSA-N 0 0 301.430 4.802 40 30 DJEBRN COc1cc(C)c(/C=N/c2ccc(F)c(Cl)c2)cc1OC ZINC000408548099 257230159 /nfs/dbraw/zinc/23/01/59/257230159.db2.gz DJFCEPIVKFHZLI-DJKKODMXSA-N 0 0 307.752 4.555 40 30 DJEBRN C=CCOc1c(/C=C2/Sc3ccccc3C2=O)cccc1OC ZINC000408526206 257230330 /nfs/dbraw/zinc/23/03/30/257230330.db2.gz AACKRNNIVVHWLY-SFQUDFHCSA-N 0 0 324.401 4.590 40 30 DJEBRN COc1ccc2ccccc2c1[C@@H]1c2ccccc2CC/C1=N\O ZINC000104188833 257232479 /nfs/dbraw/zinc/23/24/79/257232479.db2.gz ZEQNGVUZHLTMJU-FCKILEINSA-N 0 0 317.388 4.757 40 30 DJEBRN O=[N+]([O-])c1ccc(O/C(=N\c2ccccc2)c2ccccc2)cc1 ZINC000104224799 257232600 /nfs/dbraw/zinc/23/26/00/257232600.db2.gz ZMLFRLJAAHTHBN-VXPUYCOJSA-N 0 0 318.332 4.752 40 30 DJEBRN C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]21CCCO1 ZINC000253636140 257233281 /nfs/dbraw/zinc/23/32/81/257233281.db2.gz UVAQHLGVSKJLTI-YQPXSLGVSA-N 0 0 314.469 4.677 40 30 DJEBRN COc1ccccc1CN/N=C(\C)c1ccc(C(C)(C)C)cc1 ZINC000020762388 333385362 /nfs/dbraw/zinc/38/53/62/333385362.db2.gz ICXVKRBUAORSCW-PXLXIMEGSA-N 0 0 310.441 4.507 40 30 DJEBRN C=CCCCCCCCCC(=O)OCc1ccc2c(c1)OCO2 ZINC000001711317 518699759 /nfs/dbraw/zinc/69/97/59/518699759.db2.gz CBEMDLAFWIVOMT-UHFFFAOYSA-N 0 0 318.413 4.765 40 30 DJEBRN CCCCC(=N/O)/C(=N\O)c1ccc(C2CCCCC2)cc1 ZINC000006777932 519903955 /nfs/dbraw/zinc/90/39/55/519903955.db2.gz MPAOAFZZIVKHSE-CLFAGFIQSA-N 0 0 302.418 4.933 40 30 DJEBRN CCCc1sc(N=NCc2ccccn2)nc1-c1ccccc1 ZINC000021005958 521612818 /nfs/dbraw/zinc/61/28/18/521612818.db2.gz DLMXOPIIKIXCIM-DEDYPNTBSA-N 0 0 322.437 4.604 40 30 DJEBRN COc1ccc(C(=O)/C=C/Oc2ccc(Cl)cc2Cl)cc1 ZINC000016216116 523540059 /nfs/dbraw/zinc/54/00/59/523540059.db2.gz CNAOGUTVRKRVEX-CMDGGOBGSA-N 0 0 323.175 4.777 40 30 DJEBRN O=C(ONC1CCC(CC2CCCCC2)CC1)c1ccccc1 ZINC000001678248 526432675 /nfs/dbraw/zinc/43/26/75/526432675.db2.gz HWACMEYGFGBYOR-UHFFFAOYSA-N 0 0 315.457 4.877 40 30 DJEBRN CCOc1ccc(/N=C/c2ccc(OCC)c(Cl)c2)cc1 ZINC000006962495 563921747 /nfs/dbraw/zinc/92/17/47/563921747.db2.gz IKGVBLSZZDIBKY-XDHOZWIPSA-N 0 0 303.789 4.888 40 30 DJEBRN BrC(C=Nc1ccccc1)=CNc1ccccc1 ZINC000016980843 563413049 /nfs/dbraw/zinc/41/30/49/563413049.db2.gz NQHUBRZRRUTAGG-FHPPUIMOSA-N 0 0 301.187 4.737 40 30 DJEBRN CCc1cccc(C)c1NC(C)=CC(=O)c1ccc(OC)cc1 ZINC000032100344 563441177 /nfs/dbraw/zinc/44/11/77/563441177.db2.gz YFVJOLGDMMDFNC-FYWRMAATSA-N 0 0 309.409 4.765 40 30 DJEBRN CCCCCCCCCCCCS[C@H]1CCS(=O)(=O)C1 ZINC000100838835 563454941 /nfs/dbraw/zinc/45/49/41/563454941.db2.gz ZYABPBGMFZPRAG-INIZCTEOSA-N 0 0 320.564 4.828 40 30 DJEBRN CCC=C1C(=O)C(=O)C2C(CC[C@H]3[C@@H](C)[C@@H](C)CC[C@]23C)C1=O ZINC000068601707 563495421 /nfs/dbraw/zinc/49/54/21/563495421.db2.gz ZIONNYKQNXGAGY-CFOBNSSQSA-N 0 0 316.441 4.529 40 30 DJEBRN Cc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N=C3C)C2)s1 ZINC000095117786 563528998 /nfs/dbraw/zinc/52/89/98/563528998.db2.gz KJMVUXXKIGSGQK-CYBMUJFWSA-N 0 0 322.433 4.975 40 30 DJEBRN Cc1cc(/C=N\c2ccccc2O)c(C)n1-c1cccc(C)c1 ZINC000100949575 563554716 /nfs/dbraw/zinc/55/47/16/563554716.db2.gz HGFRCWTUKCQVDI-BKUYFWCQSA-N 0 0 304.393 4.859 40 30 DJEBRN ON(/C(=N\Cc1ccccc1)c1ccccc1)c1ccccc1 ZINC000104117983 563562505 /nfs/dbraw/zinc/56/25/05/563562505.db2.gz JYXUDIXGTSHDPG-MRCUWXFGSA-N 0 0 302.377 4.529 40 30 DJEBRN CCCCCCCCCCCC1OCC(CC)([N+](=O)[O-])CO1 ZINC000104370762 563564453 /nfs/dbraw/zinc/56/44/53/563564453.db2.gz DXNVMDZOXBLIKB-UHFFFAOYSA-N 0 0 315.454 4.706 40 30 DJEBRN C/C=C1/C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257593753 563570347 /nfs/dbraw/zinc/57/03/47/563570347.db2.gz WDXRGPWQVHZTQJ-YGKKRTQVSA-N 0 0 312.453 4.644 40 30 biogenic,in-vitro DJEBRN CC1=C[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@](C)(O)[C@@]4(C)CC[C@@H]32)CC1=O ZINC000118929303 563594096 /nfs/dbraw/zinc/59/40/96/563594096.db2.gz TVTSDURKYARCML-QWVKJRFASA-N 0 0 316.485 4.515 40 30 DJEBRN CC(=O)C1=CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118931967 563594129 /nfs/dbraw/zinc/59/41/29/563594129.db2.gz WMGRPBXJTKDUHJ-MQWPULPWSA-N 0 0 316.485 4.515 40 30 DJEBRN C=CCOc1ccc(CNc2ccc(Cl)cc2)cc1OCC ZINC000006961131 563596295 /nfs/dbraw/zinc/59/62/95/563596295.db2.gz YIEGGNYLKZNYMW-UHFFFAOYSA-N 0 0 317.816 4.916 40 30 DJEBRN CCc1ccc(/N=C/c2cc(Cl)c(OC)c(OC)c2)cc1 ZINC000008084274 563604411 /nfs/dbraw/zinc/60/44/11/563604411.db2.gz UXDFDJKNQQNUPG-YBFXNURJSA-N 0 0 303.789 4.670 40 30 DJEBRN CC1(C)[C@@H]2C[C@H]1C(/C=N/N1C=Nc3c4ccccc4[nH]c3C1)=CC2 ZINC000002307507 563619709 /nfs/dbraw/zinc/61/97/09/563619709.db2.gz STNFZOMPBNSKOK-OHPQCUALSA-N 0 0 318.424 4.622 40 30 DJEBRN CCCCCCCCc1nnc(NC(=O)CCCCC)s1 ZINC000100507425 563632108 /nfs/dbraw/zinc/63/21/08/563632108.db2.gz UQOGCEIDJCUWRF-UHFFFAOYSA-N 0 0 311.495 4.960 40 30 DJEBRN CC(N=Nc1nc(-c2ccccc2)cs1)c1ccc(F)cc1 ZINC000007350169 563640277 /nfs/dbraw/zinc/64/02/77/563640277.db2.gz SUQXTMOTNOVLIW-UDWIEESQSA-N 0 0 311.385 4.785 40 30 DJEBRN Cc1cccc(C=C2C[C@H](C)CC(C(=O)C(F)(F)F)=C2O)c1 ZINC000107803147 563640354 /nfs/dbraw/zinc/64/03/54/563640354.db2.gz JTZDLMLAHJQZAY-BFJHCEIOSA-N 0 0 310.315 4.752 40 30 DJEBRN C=C[C@]1(C)CC[C@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]2(C)O1 ZINC000136031414 563662457 /nfs/dbraw/zinc/66/24/57/563662457.db2.gz JJZSRKRSWWPWCJ-PCMNTEJDSA-N 0 0 306.490 4.714 40 30 biogenic,in-vitro DJEBRN C=CCOc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000014783739 563672887 /nfs/dbraw/zinc/67/28/87/563672887.db2.gz QGIRVMUSERWUFL-UHFFFAOYSA-N 0 0 309.409 4.801 40 30 DJEBRN CCc1ccc(C(=O)C=CNc2ccc(F)c(Cl)c2)cc1 ZINC000017087105 563675745 /nfs/dbraw/zinc/67/57/45/563675745.db2.gz WBEPVMXXFDBLSR-MDZDMXLPSA-N 0 0 303.764 4.850 40 30 DJEBRN C[C@H]1CC(C)(C)N(C)c2ccc(C=[NH+][N-]c3ccccc3)cc21 ZINC000208204455 563700373 /nfs/dbraw/zinc/70/03/73/563700373.db2.gz VNCZCGHWLWWFFS-HBBMIWKISA-N 0 0 307.441 4.855 40 30 DJEBRN C[C@@H]1CC(C)(C)N(C)c2ccc(/C=N\c3ccccc3O)cc21 ZINC000223526497 563734454 /nfs/dbraw/zinc/73/44/54/563734454.db2.gz KNFNAAQBRIWWDO-SFDYMUJDSA-N 0 0 308.425 4.865 40 30 DJEBRN COc1ccccc1/N=C/c1cccn1-c1ccc(Cl)cc1 ZINC000059679413 563772373 /nfs/dbraw/zinc/77/23/73/563772373.db2.gz SVBVSBZGNKUOCA-DEDYPNTBSA-N 0 0 310.784 4.890 40 30 DJEBRN C=C1CC[C@H]2C(C)(C)CC(=O)C[C@]2(C)[C@@H]1CC[C@@H](C)CCO ZINC000077257179 563816639 /nfs/dbraw/zinc/81/66/39/563816639.db2.gz GTIFKCGLBKITLG-XUMLPFHTSA-N 0 0 306.490 4.763 40 30 biogenic,in-vitro DJEBRN C=CCOc1cccc(NC(=O)Nc2cccc(Cl)c2)c1 ZINC000014783749 563839338 /nfs/dbraw/zinc/83/93/38/563839338.db2.gz NNJXIMJZIDAUCC-UHFFFAOYSA-N 0 0 302.761 4.549 40 30 DJEBRN C=CCOP(=O)(OCC=C)Oc1ccc(Cl)cc1Cl ZINC000001677164 563841819 /nfs/dbraw/zinc/84/18/19/563841819.db2.gz WHEMEIRTWIEMNG-UHFFFAOYSA-N 0 0 323.112 4.886 40 30 DJEBRN C=CCOC(=O)c1ccc(OCc2cccc3ccccc32)cc1 ZINC000216852471 563856336 /nfs/dbraw/zinc/85/63/36/563856336.db2.gz IQRZHWHJOMHPKQ-UHFFFAOYSA-N 0 0 318.372 4.762 40 30 DJEBRN C=CCOC(=O)c1cccc(OCc2cccc3ccccc32)c1 ZINC000216850071 563856433 /nfs/dbraw/zinc/85/64/33/563856433.db2.gz GHGDKYOKPZCCBD-UHFFFAOYSA-N 0 0 318.372 4.762 40 30 DJEBRN C=CCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc21 ZINC000216940153 563858517 /nfs/dbraw/zinc/85/85/17/563858517.db2.gz GDMUYMBKVFYJML-UHFFFAOYSA-N 0 0 303.361 4.553 40 30 DJEBRN Cc1cc2c(oc(-c3ccc(Cl)cc3)cc2=O)c(C#N)c1C ZINC000001588826 563863234 /nfs/dbraw/zinc/86/32/34/563863234.db2.gz FMTLIFZVZIVGNT-UHFFFAOYSA-N 0 0 309.752 4.602 40 30 DJEBRN C=CCSc1ccccc1C(=O)Nc1cccc(Cl)c1 ZINC000219796441 563868984 /nfs/dbraw/zinc/86/89/84/563868984.db2.gz IHVFNMRMLHNSJU-UHFFFAOYSA-N 0 0 303.814 4.870 40 30 DJEBRN C=CCSc1ccccc1C(=O)Nc1cccc(SC)c1 ZINC000219802782 563869052 /nfs/dbraw/zinc/86/90/52/563869052.db2.gz ZKANCFIARLHJOE-UHFFFAOYSA-N 0 0 315.463 4.939 40 30 DJEBRN C=C(C)COc1cccc(C(=O)Nc2cccc(SC)c2)c1 ZINC000219779749 563869151 /nfs/dbraw/zinc/86/91/51/563869151.db2.gz NYGJRTGWNYYHHU-UHFFFAOYSA-N 0 0 313.422 4.616 40 30 DJEBRN Fc1ccc(/N=C/c2nc(-c3ccccc3)n3ccccc23)cc1 ZINC000001236094 563870413 /nfs/dbraw/zinc/87/04/13/563870413.db2.gz UUJYEPTXODFCAQ-HYARGMPZSA-N 0 0 315.351 4.891 40 30 DJEBRN COc1ccc(Cl)cc1/N=C/c1ccc(N2CCCC2)cc1 ZINC000198081214 563909054 /nfs/dbraw/zinc/90/90/54/563909054.db2.gz UVOLIILWAJPSJT-DEDYPNTBSA-N 0 0 314.816 4.699 40 30 DJEBRN COc1ccc(/C=N/c2cc(C)ccc2C)cc1Br ZINC000005379815 563921095 /nfs/dbraw/zinc/92/10/95/563921095.db2.gz AGTDCZLIFLRSGU-VCHYOVAHSA-N 0 0 318.214 4.825 40 30 DJEBRN CCCOc1c(Cl)cc(/C=N/c2ccccc2)cc1OC ZINC000006880723 563921589 /nfs/dbraw/zinc/92/15/89/563921589.db2.gz FEDDOWMBNAJBMM-XDHOZWIPSA-N 0 0 303.789 4.888 40 30 DJEBRN C#CCOc1ccc(/C=N/c2ccc(OCC)cc2)cc1Cl ZINC000006962497 563921787 /nfs/dbraw/zinc/92/17/87/563921787.db2.gz XEDNIAQBBAVLBJ-DEDYPNTBSA-N 0 0 313.784 4.501 40 30 DJEBRN CCOc1cc(/C=N/c2ccccc2)cc(Cl)c1OCC ZINC000006959699 563921842 /nfs/dbraw/zinc/92/18/42/563921842.db2.gz BHOCVRNUMPPUHY-XDHOZWIPSA-N 0 0 303.789 4.888 40 30 DJEBRN COc1ccc(/N=C/c2cc(Cl)c(OC)c(Cl)c2)cc1 ZINC000008116395 563922286 /nfs/dbraw/zinc/92/22/86/563922286.db2.gz CNTISQZEMNXYDG-GIJQJNRQSA-N 0 0 310.180 4.761 40 30 DJEBRN CCOc1ccc(Cl)cc1/C=N/NCc1ccccc1Cl ZINC000008811278 563922499 /nfs/dbraw/zinc/92/24/99/563922499.db2.gz SHPCWOROVPEKCS-RGVLZGJSSA-N 0 0 323.223 4.516 40 30 DJEBRN C=CCOc1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1 ZINC000010338356 563922604 /nfs/dbraw/zinc/92/26/04/563922604.db2.gz SPMVDWMNQBXVFN-UHFFFAOYSA-N 0 0 323.436 4.946 40 30 DJEBRN CCOc1ccc(C(C)=NN=c2[nH]c3ccccc3s2)cc1 ZINC000038367095 563924678 /nfs/dbraw/zinc/92/46/78/563924678.db2.gz ZPKMAZWQENVVSG-UNOMPAQXSA-N 0 0 311.410 4.531 40 30 DJEBRN N#Cc1ccc2c(ccn2C(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000216961598 563941831 /nfs/dbraw/zinc/94/18/31/563941831.db2.gz YRSKTNQJFBNAFC-UHFFFAOYSA-N 0 0 322.367 4.868 40 30 DJEBRN N#Cc1ccc2ccn(Cc3ccc(Cl)cc3Cl)c2c1 ZINC000216945405 563941835 /nfs/dbraw/zinc/94/18/35/563941835.db2.gz GSDJTYINQVFVSH-UHFFFAOYSA-N 0 0 301.176 4.868 40 30 DJEBRN CCc1ccc(CN=Nc2nc(-c3ccccc3)c(C)s2)cc1 ZINC000059193816 563960302 /nfs/dbraw/zinc/96/03/02/563960302.db2.gz JPQGFMWBQBVKGL-DEDYPNTBSA-N 0 0 321.449 5.127 40 30 DJEBRN Clc1ccc2c(c1)nccc2NN=Cc1ccccc1Cl ZINC000012568163 568418511 /nfs/dbraw/zinc/41/85/11/568418511.db2.gz RNORFZAUNJISJL-KEBDBYFISA-N 0 0 316.191 4.988 40 30 DJEBRN N#Cc1c(F)cccc1Nc1cc(Cl)nc(-c2ccccc2)n1 ZINC000321830880 231207493 /nfs/dbraw/zinc/20/74/93/231207493.db2.gz FSAKYDAGOKRHBC-UHFFFAOYSA-N 0 0 324.746 4.551 40 30 DJEBRN CCCCC(=O)Nc1ccc2sc(N=NC(C)CC)nc2c1 ZINC000072229652 191077171 /nfs/dbraw/zinc/07/71/71/191077171.db2.gz ALJYNCXFNNDSSI-ODLFYWEKSA-N 0 0 318.446 4.623 40 30 DJEBRN Cc1cc2c(oc(-c3ccccc3Cl)cc2=O)c(C#N)c1C ZINC000001588827 180876207 /nfs/dbraw/zinc/87/62/07/180876207.db2.gz YFPIIBODDHAOTJ-UHFFFAOYSA-N 0 0 309.752 4.602 40 30 DJEBRN CC1(C)C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21 ZINC000001744860 180893401 /nfs/dbraw/zinc/89/34/01/180893401.db2.gz VHCIXWBMTZRLND-UVTDQMKNSA-N 0 0 307.349 4.542 40 30 DJEBRN O=C1CCCC2=C1[C@H](c1ccccc1)Sc1ccccc1N2 ZINC000004384814 181105159 /nfs/dbraw/zinc/10/51/59/181105159.db2.gz UNVQSSSMFPMNOW-IBGZPJMESA-N 0 0 307.418 4.953 40 30 DJEBRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](S)CC[C@@]43C)[C@@H]1CCC2=O ZINC000004522232 181119832 /nfs/dbraw/zinc/11/98/32/181119832.db2.gz CMEUHNLSLLIOEE-USOAJAOKSA-N 0 0 304.499 4.817 40 30 DJEBRN C[C@@H](N[C@H](C#N)CC12CC3CC(CC(C3)C1)C2)c1ccccc1 ZINC000073332335 191304639 /nfs/dbraw/zinc/30/46/39/191304639.db2.gz ZFTNCQDAADYNFW-ZOHWMCIKSA-N 0 0 308.469 4.836 40 30 DJEBRN O=C(/C=C\c1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000004716336 181141459 /nfs/dbraw/zinc/14/14/59/181141459.db2.gz HYCQSDMDGCPEPI-KMKOMSMNSA-N 0 0 321.601 4.999 40 30 DJEBRN COc1ccc2cc(C(C)=NNc3cccc(C)c3)ccc2c1 ZINC000004926721 181173605 /nfs/dbraw/zinc/17/36/05/181173605.db2.gz YADXPHGVDYGBLW-RCCKNPSSSA-N 0 0 304.393 4.993 40 30 DJEBRN CC(C)(C)OC(=O)[C@@H](c1ccccc1)[C@@H](CC#N)c1ccccc1 ZINC000005383683 181236935 /nfs/dbraw/zinc/23/69/35/181236935.db2.gz QHZPTQSEPTUZJS-OALUTQOASA-N 0 0 321.420 4.809 40 30 DJEBRN CC(C)(C)C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000005383751 181237389 /nfs/dbraw/zinc/23/73/89/181237389.db2.gz WEINVENHTMWFEA-NSHDSACASA-N 0 0 318.486 4.755 40 30 DJEBRN O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1[N+](=O)[O-] ZINC000005277872 181225961 /nfs/dbraw/zinc/22/59/61/181225961.db2.gz HPPIWTKQJMZDFB-SOFGYWHQSA-N 0 0 322.147 4.798 40 30 DJEBRN Cc1ccc(O)c(C(=NNc2ccccc2)c2ccccc2)c1 ZINC000005541870 181255555 /nfs/dbraw/zinc/25/55/55/181255555.db2.gz OSQLYCRVBMLHEG-LSDHQDQOSA-N 0 0 302.377 4.565 40 30 DJEBRN COc1ccc(NC(=O)c2ccccc2N=C2CCCCC2)cc1 ZINC000005661625 181268605 /nfs/dbraw/zinc/26/86/05/181268605.db2.gz FWJLIUFJABJQJM-UHFFFAOYSA-N 0 0 322.408 4.984 40 30 DJEBRN O=C(c1ccc(Cl)cc1)C1=C[C@H]2Cc3ccccc3[C@H]2C=C1 ZINC000005875458 181292719 /nfs/dbraw/zinc/29/27/19/181292719.db2.gz MNHDHSXKDGNBDW-APWZRJJASA-N 0 0 306.792 4.975 40 30 DJEBRN O=C(O/N=C1/CCCC/C1=C\c1ccccc1)c1ccccc1 ZINC000005883104 181293245 /nfs/dbraw/zinc/29/32/45/181293245.db2.gz UGXGWNOSUYLGMZ-YDDLXSOJSA-N 0 0 305.377 4.857 40 30 DJEBRN CSc1cc(-c2ccc(-c3ccccc3)cc2)oc(=O)c1C#N ZINC000005919138 181295758 /nfs/dbraw/zinc/29/57/58/181295758.db2.gz SAOMYFBDUNYDIY-UHFFFAOYSA-N 0 0 319.385 4.567 40 30 DJEBRN O=C(/C=C\C=C\c1ccccc1)c1ccc(Br)cc1 ZINC000006192671 181318531 /nfs/dbraw/zinc/31/85/31/181318531.db2.gz WCJMWFPTUMNNOI-HXGSSHHBSA-N 0 0 313.194 4.901 40 30 DJEBRN Cc1sc(NC(=O)/C=C/c2ccc(Cl)cc2)c(C#N)c1C ZINC000006200894 181319070 /nfs/dbraw/zinc/31/90/70/181319070.db2.gz ANSONMNDIWISJM-VMPITWQZSA-N 0 0 316.813 4.542 40 30 DJEBRN CC(C)c1ccc(/C=C/c2c(C#N)c(=O)oc3ccccc23)cc1 ZINC000006257003 181323440 /nfs/dbraw/zinc/32/34/40/181323440.db2.gz YOKZRHXEQFMQOC-FMIVXFBMSA-N 0 0 315.372 4.958 40 30 DJEBRN COc1ccc(NC(=Nc2ccccc2)c2ccc(O)cc2)cc1 ZINC000006274996 181324948 /nfs/dbraw/zinc/32/49/48/181324948.db2.gz NVGFOOAPCMBLCV-UHFFFAOYSA-N 0 0 318.376 4.591 40 30 DJEBRN CCc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1 ZINC000006319552 181329845 /nfs/dbraw/zinc/32/98/45/181329845.db2.gz KVBFGSJOVFIJFQ-CIAFOILYSA-N 0 0 309.800 4.897 40 30 DJEBRN Cc1ccc(O)cc1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000006438842 181341149 /nfs/dbraw/zinc/34/11/49/181341149.db2.gz MXGUGNIUZJMPHI-YBFXNURJSA-N 0 0 322.320 4.619 40 30 DJEBRN COc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(OC)c1 ZINC000006515554 181348675 /nfs/dbraw/zinc/34/86/75/181348675.db2.gz PABVRGWYRWRSOK-MDWZMJQESA-N 0 0 324.420 4.897 40 30 DJEBRN CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC(=O)c1ccccc1Cl)C2 ZINC000006763650 181385121 /nfs/dbraw/zinc/38/51/21/181385121.db2.gz OFJVNIDVSIVLTK-XKDIDDNBSA-N 0 0 305.805 4.699 40 30 DJEBRN C=C(C)COc1cccc(C(=O)N[C@H](C)c2ccc(C)cc2C)c1 ZINC000219790037 201563087 /nfs/dbraw/zinc/56/30/87/201563087.db2.gz YTBODGKHOWWKAL-QGZVFWFLSA-N 0 0 323.436 4.749 40 30 DJEBRN C=CCc1ccccc1OCc1ccc(Br)cc1 ZINC000095915500 193449219 /nfs/dbraw/zinc/44/92/19/193449219.db2.gz SABQRYIYPAPJOF-UHFFFAOYSA-N 0 0 303.199 4.757 40 30 DJEBRN O=C(/C=C/Oc1cccc2cccnc21)c1ccc(Cl)cc1 ZINC000016448789 182044963 /nfs/dbraw/zinc/04/49/63/182044963.db2.gz CQRNLUQTMAEJOP-ZRDIBKRKSA-N 0 0 309.752 4.664 40 30 DJEBRN CC1=Cc2c(C#N)c(N)c(C#N)c(-c3ccccc3)c2C(C)(C)C1 ZINC000016607295 182053502 /nfs/dbraw/zinc/05/35/02/182053502.db2.gz CIMCMGYVLDVYPS-UHFFFAOYSA-N 0 0 313.404 4.764 40 30 DJEBRN CCOc1ccc(/N=C\c2c(Cl)cccc2Cl)c(O)c1 ZINC000016928754 182065046 /nfs/dbraw/zinc/06/50/46/182065046.db2.gz KJRJCLGGJCCECD-NVMNQCDNSA-N 0 0 310.180 4.848 40 30 DJEBRN Cc1ccccc1/N=C(/c1ccccc1)N(O)c1ccccc1 ZINC000016931722 182065056 /nfs/dbraw/zinc/06/50/56/182065056.db2.gz YESUADOSEGQLGS-MRCUWXFGSA-N 0 0 302.377 4.969 40 30 DJEBRN Oc1ccccc1/N=C/c1ccc(/C=N/c2ccccc2O)cc1 ZINC000018051669 182091567 /nfs/dbraw/zinc/09/15/67/182091567.db2.gz VVMRPNQOQNNHGI-JFMUQQRKSA-N 0 0 316.360 4.599 40 30 DJEBRN CC(C)N=Nc1nc2ccc(-c3nc4ccccc4o3)cc2s1 ZINC000040542365 183098612 /nfs/dbraw/zinc/09/86/12/183098612.db2.gz PZMKUTIXEWSALH-UHFFFAOYSA-N 0 0 322.393 4.912 40 30 DJEBRN COc1ccc(NC=CC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000104524821 194013071 /nfs/dbraw/zinc/01/30/71/194013071.db2.gz BQODNKIFCWOZSP-CMDGGOBGSA-N 0 0 322.191 4.811 40 30 DJEBRN CC(C)N=Nc1nc2c(s1)c(C(F)(F)F)ccc2Cl ZINC000057327646 184033580 /nfs/dbraw/zinc/03/35/80/184033580.db2.gz RSMMPYKZWRJZBV-UHFFFAOYSA-N 0 0 307.728 4.776 40 30 DJEBRN C[C@@H]1C[C@H]2[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000118924633 194941302 /nfs/dbraw/zinc/94/13/02/194941302.db2.gz VIOHBAKRYSSFFE-NADKITPMSA-N 0 0 316.485 4.515 40 30 DJEBRN CCCCC[C@H]1CC[C@H](C(=O)Oc2ccc(C#N)c(F)c2)CC1 ZINC000261300781 335057490 /nfs/dbraw/zinc/05/74/90/335057490.db2.gz UXWUXPHWGMBQBU-SHTZXODSSA-N 0 0 317.404 4.989 40 30 DJEBRN C(=NNc1ccccc1)c1ccccc1OCc1ccccc1 ZINC000058625434 256538935 /nfs/dbraw/zinc/53/89/35/256538935.db2.gz AFIVRHITBUOOGO-RCCKNPSSSA-N 0 0 302.377 4.712 40 30 DJEBRN Cc1ccc(/N=C/c2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000059104903 257217325 /nfs/dbraw/zinc/21/73/25/257217325.db2.gz DHLBFMWQLOYNMT-XSFVSMFZSA-N 0 0 323.396 4.644 40 30 DJEBRN N#Cc1ccccc1-c1ccc(/C=C2\Cc3ccccc3C2=O)o1 ZINC000409370686 257220278 /nfs/dbraw/zinc/22/02/78/257220278.db2.gz AHZITNATRTYXML-FOWTUZBSSA-N 0 0 311.340 4.641 40 30 DJEBRN CCOc1ccccc1/N=C\c1cc(C)n(-c2ccccn2)c1C ZINC000409227143 257220919 /nfs/dbraw/zinc/22/09/19/257220919.db2.gz PKJRTRKUVYWOGG-HMAPJEAMSA-N 0 0 319.408 4.638 40 30 DJEBRN COc1ccc(/C=N/c2cccc(C)c2C)cc1Br ZINC000409213441 257220925 /nfs/dbraw/zinc/22/09/25/257220925.db2.gz VGQMXCLOZGDZJF-VCHYOVAHSA-N 0 0 318.214 4.825 40 30 DJEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C\c3ccc[nH]3)sc2C1 ZINC000409203450 257221372 /nfs/dbraw/zinc/22/13/72/257221372.db2.gz XDSPYSXZONQINH-UORWWSPDSA-N 0 0 311.454 4.849 40 30 DJEBRN C[C@H](O)c1cccc(NC=CC(=O)c2cccc3ccccc32)c1 ZINC000409181436 257221434 /nfs/dbraw/zinc/22/14/34/257221434.db2.gz ACWMDRYEVJRPLS-LHNRBYRGSA-N 0 0 317.388 4.702 40 30 DJEBRN CCCCCCCCNC(=O)Nc1ccc2oc(C)nc2c1 ZINC000409139096 257221607 /nfs/dbraw/zinc/22/16/07/257221607.db2.gz MKPMGQZFOFOMEW-UHFFFAOYSA-N 0 0 303.406 4.618 40 30 DJEBRN C=CCc1cc(CNc2ccc(C)cc2C)cc(OCC)c1O ZINC000409115334 257222561 /nfs/dbraw/zinc/22/25/61/257222561.db2.gz LYSPCJKYNZSJNR-UHFFFAOYSA-N 0 0 311.425 4.748 40 30 DJEBRN C=CCSc1nnc(-c2ccccc2)n1-c1ccc(CC)cc1 ZINC000409104072 257222970 /nfs/dbraw/zinc/22/29/70/257222970.db2.gz DFYZERDIAVXIED-UHFFFAOYSA-N 0 0 321.449 4.775 40 30 DJEBRN CCCOc1ccc(NC=CC(=O)c2ccc(CC)cc2)cc1 ZINC000409087008 257223685 /nfs/dbraw/zinc/22/36/85/257223685.db2.gz IIKYSXBVFCCJAF-BUHFOSPRSA-N 0 0 309.409 4.846 40 30 DJEBRN COc1cccc(/C=N/c2ccc(F)cc2F)c1OC(C)C ZINC000409014611 257224105 /nfs/dbraw/zinc/22/41/05/257224105.db2.gz XOERHQACSWTSMR-KEBDBYFISA-N 0 0 305.324 4.511 40 30 DJEBRN CCOc1cccc(/N=C\c2ccc(-c3ccc(C#N)cc3)o2)c1 ZINC000409024082 257224232 /nfs/dbraw/zinc/22/42/32/257224232.db2.gz ULPOXDOFYFIPJK-HMAPJEAMSA-N 0 0 316.360 4.968 40 30 DJEBRN COc1ccc2c(c1)Cc1sc(/N=C\c3ccc(F)cc3)nc1-2 ZINC000409043838 257224271 /nfs/dbraw/zinc/22/42/71/257224271.db2.gz AVUVVHUCIMXJSJ-JMIUGGIZSA-N 0 0 324.380 4.613 40 30 DJEBRN Cc1ccc(/N=C\c2cccn2-c2ccc(N(C)C)cc2)c(C)c1 ZINC000408953164 257225160 /nfs/dbraw/zinc/22/51/60/257225160.db2.gz OOVGFJBCGXDMLH-JCMHNJIXSA-N 0 0 317.436 4.911 40 30 DJEBRN COc1ccc(-n2cccc2/C=N/c2ccccc2SC)cc1 ZINC000408956016 257225466 /nfs/dbraw/zinc/22/54/66/257225466.db2.gz ZOCCFDXBCJJVAA-XSFVSMFZSA-N 0 0 322.433 4.958 40 30 DJEBRN Fc1ccc(/N=C/c2ccc(N3CCCCC3)cc2)c(F)c1 ZINC000408962253 257225562 /nfs/dbraw/zinc/22/55/62/257225562.db2.gz XREMLZXWPFLTNT-FYJGNVAPSA-N 0 0 300.352 4.706 40 30 DJEBRN COc1ccc(Cl)cc1/N=C\c1c(C)n(C)c2ccccc12 ZINC000408855650 257226111 /nfs/dbraw/zinc/22/61/11/257226111.db2.gz FQODKMPXHSMIEP-JAIQZWGSSA-N 0 0 312.800 4.899 40 30 DJEBRN C=CCc1cc(C=O)ccc1OCc1ccc2ccccc2c1 ZINC000408857062 257226136 /nfs/dbraw/zinc/22/61/36/257226136.db2.gz KRGCQEIBNZWLQK-UHFFFAOYSA-N 0 0 302.373 4.960 40 30 DJEBRN CC(C)n1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21 ZINC000408912931 257226273 /nfs/dbraw/zinc/22/62/73/257226273.db2.gz IJPSKDRTLLBUTR-UHFFFAOYSA-N 0 0 315.372 4.685 40 30 DJEBRN C=CCc1cc(/C=N\c2ccc(C)cc2C)cc(OCC)c1O ZINC000408847766 257226279 /nfs/dbraw/zinc/22/62/79/257226279.db2.gz RKXVYKRMQRTXJW-BKUYFWCQSA-N 0 0 309.409 4.887 40 30 DJEBRN Cc1cc(/C=N\c2ccc3ncccc3c2)ccc1N1CCCC1 ZINC000408853735 257226327 /nfs/dbraw/zinc/22/63/27/257226327.db2.gz RDBHHXOAHICSDU-HAHDFKILSA-N 0 0 315.420 4.894 40 30 DJEBRN COc1ccc(C/N=C\c2cc(C)n(-c3ccccc3)c2C)cc1 ZINC000408773644 257226599 /nfs/dbraw/zinc/22/65/99/257226599.db2.gz WECUWGBDCSLOES-JCMHNJIXSA-N 0 0 318.420 4.722 40 30 DJEBRN Cc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1-c1ccc(F)cc1 ZINC000408791069 257226857 /nfs/dbraw/zinc/22/68/57/257226857.db2.gz VPYMWFSILHJSEU-YDZHTSKRSA-N 0 0 317.367 4.856 40 30 DJEBRN Cc1cc(/C=N/c2ccc(N(C)C)cc2)c(C)n1-c1ccccc1 ZINC000408737956 257227101 /nfs/dbraw/zinc/22/71/01/257227101.db2.gz LPLQSZIEZPKHPE-PXLXIMEGSA-N 0 0 317.436 4.911 40 30 DJEBRN CCC(C)(C)[C@H]1CCC(=O)C(=CNc2ccc(OC)cc2)C1 ZINC000408564238 257229540 /nfs/dbraw/zinc/22/95/40/257229540.db2.gz WZWBJVAAQNILRP-BUYIWHAFSA-N 0 0 301.430 4.796 40 30 DJEBRN CCC(C)(C)[C@@H]1CCC(=O)C(=CNc2cc(C)ccc2O)C1 ZINC000408564180 257229577 /nfs/dbraw/zinc/22/95/77/257229577.db2.gz VWBZQEBIRJHRDA-OKFGHLOFSA-N 0 0 301.430 4.802 40 30 DJEBRN COc1cc(C)c(/C=N/c2ccc(C)c(Cl)c2)cc1OC ZINC000408547978 257230494 /nfs/dbraw/zinc/23/04/94/257230494.db2.gz BGYXXKMIAIZZRR-VXLYETTFSA-N 0 0 303.789 4.725 40 30 DJEBRN Cc1ccc(NC(CC(C)C)=C2C(=O)c3ccccc3C2=O)cc1 ZINC000104223551 257232629 /nfs/dbraw/zinc/23/26/29/257232629.db2.gz FRIPVDRFRRXTGL-RELWKKBWSA-N 0 0 319.404 4.809 40 30 DJEBRN Cc1ccc(/N=C/c2cc(C)cc(Br)c2O)c(C)c1 ZINC000100376107 257272792 /nfs/dbraw/zinc/27/27/92/257272792.db2.gz CAHCREWUOFOMNS-GIJQJNRQSA-N 0 0 318.214 4.831 40 30 DJEBRN C#CCOc1ccccc1CNc1ccc(Cl)cc1Cl ZINC000021802827 333390087 /nfs/dbraw/zinc/39/00/87/333390087.db2.gz HOLVSKMTYXNRFD-UHFFFAOYSA-N 0 0 306.192 4.618 40 30 DJEBRN COc1ccc(/C=C2/CCc3c4cc(C)ccc4[nH]c3C2=O)cc1 ZINC000027579428 523410088 /nfs/dbraw/zinc/41/00/88/523410088.db2.gz HVCPEZAJLIPRNE-QINSGFPZSA-N 0 0 317.388 4.697 40 30 DJEBRN Cc1cccc(C(=O)C=CNc2ccc(OC(F)(F)F)cc2)c1 ZINC000006276207 524160521 /nfs/dbraw/zinc/16/05/21/524160521.db2.gz JKZZPYMEAVLYSL-KTKRTIGZSA-N 0 0 321.298 4.702 40 30 DJEBRN COc1ccc(/C=N/c2ccc(C)cc2C)cc1Br ZINC000000320149 563607766 /nfs/dbraw/zinc/60/77/66/563607766.db2.gz FKXJFTASRGUWIL-VCHYOVAHSA-N 0 0 318.214 4.825 40 30 DJEBRN Clc1cccc(Cl)c1CN/N=C/C=C/c1ccccc1 ZINC000009195930 563352019 /nfs/dbraw/zinc/35/20/19/563352019.db2.gz HFYRBRBGASMDIH-CEGJKDKLSA-N 0 0 305.208 4.782 40 30 DJEBRN C[C@H]1CCc2nc(Cl)c(C#N)c(-c3ccccc3F)c2C1 ZINC000096511108 563486130 /nfs/dbraw/zinc/48/61/30/563486130.db2.gz JHYUPLOTZBYXSI-JTQLQIEISA-N 0 0 300.764 4.538 40 30 DJEBRN Cc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1 ZINC000071977179 563501109 /nfs/dbraw/zinc/50/11/09/563501109.db2.gz NUEMWYKSHQXLAD-JXMROGBWSA-N 0 0 301.183 4.654 40 30 DJEBRN Cc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1 ZINC000000271145 563234866 /nfs/dbraw/zinc/23/48/66/563234866.db2.gz KWTSPCSTKQXFMV-PXLXIMEGSA-N 0 0 315.372 4.965 40 30 DJEBRN O=C1c2ccccc2S/C1=C/c1c(O)ccc2ccccc21 ZINC000000536304 563265588 /nfs/dbraw/zinc/26/55/88/563265588.db2.gz RLZSTASUMRSQME-WOJGMQOQSA-N 0 0 304.370 4.875 40 30 DJEBRN CC(C)=N/N=c1\scc(-c2ccccc2)n1Cc1ccccc1 ZINC000001466216 563284153 /nfs/dbraw/zinc/28/41/53/563284153.db2.gz ZBUNGKOMIZEZAN-VZCXRCSSSA-N 0 0 321.449 4.561 40 30 DJEBRN Cc1cc2c(c(Cl)c1)O/C(=C/c1ccc(Cl)cc1)C2=O ZINC000001644464 563289288 /nfs/dbraw/zinc/28/92/88/563289288.db2.gz KKKGJPXNYLRKKI-RIYZIHGNSA-N 0 0 305.160 4.918 40 30 DJEBRN CCCCCCCOC(=O)COc1ccc(Cl)cc1Cl ZINC000001732200 563293871 /nfs/dbraw/zinc/29/38/71/563293871.db2.gz HZQJGWTYZAWPLJ-UHFFFAOYSA-N 0 0 319.228 4.886 40 30 DJEBRN O=[N+]([O-])c1ccc(/C=N\c2ccc3[nH]c4ccccc4c3c2)cc1 ZINC000002279256 563302099 /nfs/dbraw/zinc/30/20/99/563302099.db2.gz VKMLGSSRNFDXJE-NDENLUEZSA-N 0 0 315.332 4.980 40 30 DJEBRN Cc1c(C=NN=c2[nH]c3ccccc3s2)c2ccccc2n1C ZINC000006996078 563335932 /nfs/dbraw/zinc/33/59/32/563335932.db2.gz FAEJUFCZNWRIIC-YBFXNURJSA-N 0 0 320.421 4.542 40 30 DJEBRN CCOc1cccc(/C=N/NCc2c(Cl)cccc2Cl)c1 ZINC000009196604 563352239 /nfs/dbraw/zinc/35/22/39/563352239.db2.gz JCOWNHIGIFEMNS-VXLYETTFSA-N 0 0 323.223 4.516 40 30 DJEBRN C=CCn1c(-c2ccccc2)csc1=Nc1cccc(C)c1 ZINC000254450967 563480344 /nfs/dbraw/zinc/48/03/44/563480344.db2.gz HHUBMANKAWNRLM-UHFFFAOYSA-N 0 0 306.434 4.943 40 30 DJEBRN C[C@H]1CCc2nc(Cl)c(C#N)c(-c3ccc(F)cc3)c2C1 ZINC000096511114 563486170 /nfs/dbraw/zinc/48/61/70/563486170.db2.gz BQWKNBRDYRVIJB-JTQLQIEISA-N 0 0 300.764 4.538 40 30 DJEBRN FC(F)(F)c1ccc2c3c1cccc3C(F)(F)OC2(F)F ZINC000068590928 563495057 /nfs/dbraw/zinc/49/50/57/563495057.db2.gz UHIWAYTUXUSTGM-UHFFFAOYSA-N 0 0 310.168 4.987 40 30 DJEBRN Cc1cccc(C(=O)/C=C/c2cccc(Br)c2)c1 ZINC000071977182 563501244 /nfs/dbraw/zinc/50/12/44/563501244.db2.gz QQUTZUSWLADAOK-CMDGGOBGSA-N 0 0 301.183 4.654 40 30 DJEBRN Cc1ccccc1C(=O)/C=C/c1ccc(Br)cc1 ZINC000071977140 563501448 /nfs/dbraw/zinc/50/14/48/563501448.db2.gz YYMAHTHFZRDLSX-DHZHZOJOSA-N 0 0 301.183 4.654 40 30 DJEBRN C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@@H]1CC[C@H](C)CCO ZINC000247894386 563591453 /nfs/dbraw/zinc/59/14/53/563591453.db2.gz GTIFKCGLBKITLG-LMVHDODDSA-N 0 0 306.490 4.763 40 30 biogenic,in-vitro DJEBRN C[C@H]1C[C@H]2[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000118924636 563593538 /nfs/dbraw/zinc/59/35/38/563593538.db2.gz VIOHBAKRYSSFFE-BCZXPRDHSA-N 0 0 316.485 4.515 40 30 DJEBRN c1ccc(N=NC(N=Nc2ccccn2)c2ccccc2)cc1 ZINC000100669898 563632090 /nfs/dbraw/zinc/63/20/90/563632090.db2.gz WYVPQXUKAWCQMU-OELFUOEFSA-N 0 0 301.353 4.639 40 30 DJEBRN O/N=C1\[C@H](N2c3ccccc3C=Cc3ccccc32)[C@@H]2CC[C@H]1C2 ZINC000100971146 563633206 /nfs/dbraw/zinc/63/32/06/563633206.db2.gz MJUOBRCUBSEVGO-ABGNRHBGSA-N 0 0 316.404 4.937 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2cccc3ccccc32)cc1 ZINC000008073533 563641725 /nfs/dbraw/zinc/64/17/25/563641725.db2.gz CNCNCMOBELWWQY-UHFFFAOYSA-N 0 0 303.361 4.657 40 30 DJEBRN CCCCn1c(C#N)cc(N)c1Oc1cc(C(C)C)ccc1C ZINC000225886699 563649086 /nfs/dbraw/zinc/64/90/86/563649086.db2.gz MQMCKZLTUKENRY-UHFFFAOYSA-N 0 0 311.429 4.966 40 30 DJEBRN Cc1ccc(C)c(C=NNc2ccnc3cc(Cl)ccc32)c1 ZINC000012524937 563652654 /nfs/dbraw/zinc/65/26/54/563652654.db2.gz LMJOHBIEYLNRDV-SRZZPIQSSA-N 0 0 309.800 4.951 40 30 DJEBRN C=CCn1c(-c2ccccc2)c(C)s/c1=N\c1cccc(O)c1 ZINC000002677243 563702928 /nfs/dbraw/zinc/70/29/28/563702928.db2.gz VIBBXKBXPKHQQI-VXPUYCOJSA-N 0 0 322.433 4.649 40 30 DJEBRN C(=N/C1=N[C@H](c2ccco2)[C@@H](c2ccco2)S1)\c1ccccc1 ZINC000059461319 563770970 /nfs/dbraw/zinc/77/09/70/563770970.db2.gz PXKZKEXEVVMXLA-JQXMUZPYSA-N 0 0 322.389 4.877 40 30 DJEBRN C=C1CC[C@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CC[C@@H](C)CCO ZINC000077257183 563816087 /nfs/dbraw/zinc/81/60/87/563816087.db2.gz GTIFKCGLBKITLG-QBMUGXQSSA-N 0 0 306.490 4.763 40 30 biogenic,in-vitro DJEBRN COc1cccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)c1 ZINC000006897888 563822341 /nfs/dbraw/zinc/82/23/41/563822341.db2.gz GQMNYPOMIRUVCM-VMPITWQZSA-N 0 0 307.176 4.898 40 30 DJEBRN C=C(C)COc1cccc(C(=O)Nc2cccc(Cl)c2)c1 ZINC000008570599 563835275 /nfs/dbraw/zinc/83/52/75/563835275.db2.gz GTAIKTLNNLUTRH-UHFFFAOYSA-N 0 0 301.773 4.547 40 30 DJEBRN C=C(C)COc1cccc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)c1 ZINC000219792887 563868948 /nfs/dbraw/zinc/86/89/48/563868948.db2.gz GPCOOLBHRCNTNY-KRWDZBQOSA-N 0 0 323.436 4.749 40 30 DJEBRN C=CCSc1ccccc1C(=O)Nc1ccccc1SC ZINC000219806759 563869089 /nfs/dbraw/zinc/86/90/89/563869089.db2.gz RDNMOUASHJDUAS-UHFFFAOYSA-N 0 0 315.463 4.939 40 30 DJEBRN C=CCSc1ccccc1C(=O)N[C@@H](C)c1ccc(C)cc1 ZINC000219815146 563869164 /nfs/dbraw/zinc/86/91/64/563869164.db2.gz CHRVUAYWQYAKLH-HNNXBMFYSA-N 0 0 311.450 4.764 40 30 DJEBRN C=CCOc1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1 ZINC000219641051 563869192 /nfs/dbraw/zinc/86/91/92/563869192.db2.gz DZUPAVLODLCRPR-FQEVSTJZSA-N 0 0 323.436 4.769 40 30 DJEBRN C=CCSc1ccccc1C(=O)N[C@@H](C)c1ccc(F)cc1 ZINC000219815304 563869569 /nfs/dbraw/zinc/86/95/69/563869569.db2.gz UDLIZCMDXIMVAU-ZDUSSCGKSA-N 0 0 315.413 4.595 40 30 DJEBRN C=C1[C@@H]2C[C@@H]3[C@@H](c4ccc(-n5cccn5)cc4)OCC[C@]3(C2)[C@H]1C ZINC000257256730 563884792 /nfs/dbraw/zinc/88/47/92/563884792.db2.gz KMQRSQXKWMKNMP-FTYIMXBMSA-N 0 0 320.436 4.552 40 30 DJEBRN Cc1ccc(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1 ZINC000226209168 563885655 /nfs/dbraw/zinc/88/56/55/563885655.db2.gz NOYZEYHEBRAMFW-UHFFFAOYSA-N 0 0 308.384 4.919 40 30 DJEBRN C=CCOC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 ZINC000226256326 563913214 /nfs/dbraw/zinc/91/32/14/563913214.db2.gz JBZDEMRJAIVZDF-VQHVLOKHSA-N 0 0 302.757 4.651 40 30 DJEBRN CCc1cccc2c(C#N)cn(CCOc3cc(C)ccc3C)c21 ZINC000006945280 563921616 /nfs/dbraw/zinc/92/16/16/563921616.db2.gz PXXWSMRNAOQLFM-UHFFFAOYSA-N 0 0 318.420 4.771 40 30 DJEBRN CC[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(C)O ZINC000072986288 563924244 /nfs/dbraw/zinc/92/42/44/563924244.db2.gz GKWVJHHIDKWNKZ-STHVQZNPSA-N 0 0 316.485 4.659 40 30 DJEBRN COc1ccc2c(c1)Cc1sc(/N=C\c3ccc(C)cc3)nc1-2 ZINC000103583888 563924631 /nfs/dbraw/zinc/92/46/31/563924631.db2.gz FZGMJZDHGIKTGD-JAIQZWGSSA-N 0 0 320.417 4.782 40 30 DJEBRN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(C)c1 ZINC000000557943 563927155 /nfs/dbraw/zinc/92/71/55/563927155.db2.gz TXWDZOLSHSQHLT-LBPRGKRZSA-N 0 0 324.449 4.614 40 30 DJEBRN N#Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000011994438 563928476 /nfs/dbraw/zinc/92/84/76/563928476.db2.gz CROGNOMAMBULIX-UHFFFAOYSA-N 0 0 322.589 4.553 40 30 DJEBRN C=C[C@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C ZINC000002558143 563939064 /nfs/dbraw/zinc/93/90/64/563939064.db2.gz SGKBPTZDIUXCMW-LWCVALJOSA-N 0 0 304.474 4.681 40 30 biogenic,in-vitro DJEBRN N#Cc1ccc2ccn(Cc3c(Cl)cccc3Cl)c2c1 ZINC000216945459 563941828 /nfs/dbraw/zinc/94/18/28/563941828.db2.gz GFJPMTSGCJNXAD-UHFFFAOYSA-N 0 0 301.176 4.868 40 30 DJEBRN N#Cc1c(N)ncc(-c2ccccc2)c1-c1cccc2ccccc21 ZINC000408978504 563960443 /nfs/dbraw/zinc/96/04/43/563960443.db2.gz IVBNMONFIWKLRI-UHFFFAOYSA-N 0 0 321.383 5.023 40 30 DJEBRN CN(CCC#N)Cc1cc(C(C)(C)C)cc(-c2ccccc2)c1O ZINC000090568826 185304227 /nfs/dbraw/zinc/30/42/27/185304227.db2.gz RMJBSQWMQBQVGK-UHFFFAOYSA-N 0 0 322.452 4.702 40 30 DJEBRN CC(=CC(=O)c1cccnc1)Nc1cc(Cl)cc(Cl)c1 ZINC000032100684 190656616 /nfs/dbraw/zinc/65/66/16/190656616.db2.gz KGZHLCOIOQLCQT-BJMVGYQFSA-N 0 0 307.180 4.587 40 30 DJEBRN O=C(c1ccccc1)[C@@]1(c2ccccc2)O[C@H]1c1ccccc1 ZINC000001589757 180876165 /nfs/dbraw/zinc/87/61/65/180876165.db2.gz WLBCXDDYEIKDGB-LEWJYISDSA-N 0 0 300.357 4.536 40 30 DJEBRN C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21 ZINC000004199002 181084602 /nfs/dbraw/zinc/08/46/02/181084602.db2.gz WCTDTSOGXGUCRV-JKBKZWBZSA-N 0 0 310.437 4.677 40 30 DJEBRN COc1ccc(-c2ccc3cccc4c3c2C(=O)C=C4)c(OC)c1 ZINC000004293350 181093700 /nfs/dbraw/zinc/09/37/00/181093700.db2.gz CPPSJIRNBLPTNV-UHFFFAOYSA-N 0 0 316.356 4.734 40 30 DJEBRN C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12 ZINC000004428399 181109125 /nfs/dbraw/zinc/10/91/25/181109125.db2.gz QLPXACPMYLBLST-BRRPRDELSA-N 0 0 316.485 4.515 40 30 in-vitro DJEBRN CC(=NNc1nc2ccccc2[nH]1)c1ccc(C(C)(C)C)cc1 ZINC000004865083 181165044 /nfs/dbraw/zinc/16/50/44/181165044.db2.gz QQHZJVYLDHXECG-LPYMAVHISA-N 0 0 306.413 4.697 40 30 DJEBRN O=C(/C(=C/c1ccc(F)cc1)c1ccccc1)c1ccc(O)cc1 ZINC000004963824 181180743 /nfs/dbraw/zinc/18/07/43/181180743.db2.gz ZQVQDZSYELVEIM-XSFVSMFZSA-N 0 0 318.347 4.955 40 30 DJEBRN CC(=CCc1ccccc1)N=Nc1ccccc1Br ZINC000005003337 181188832 /nfs/dbraw/zinc/18/88/32/181188832.db2.gz FTMKUXWPJKFBCP-FEYWXZCKSA-N 0 0 315.214 4.950 40 30 DJEBRN CCN(CC)c1ccc(/C=N/c2nc3c(s2)CCCC3)cc1 ZINC000005234979 181219838 /nfs/dbraw/zinc/21/98/38/181219838.db2.gz MBAPYSSPZUOQGC-CPNJWEJPSA-N 0 0 313.470 4.619 40 30 DJEBRN O=C(Nc1cccc(Cl)c1)O/N=C/c1ccc(Cl)cc1 ZINC000005568712 181258376 /nfs/dbraw/zinc/25/83/76/181258376.db2.gz QTATVJUGVLKARY-RQZCQDPDSA-N 0 0 309.152 4.576 40 30 DJEBRN O=[N+]([O-])c1ccc(Cl)c(/C=N/C23CC4CC(CC(C4)C2)C3)c1 ZINC000005940282 181298730 /nfs/dbraw/zinc/29/87/30/181298730.db2.gz VYVZNHKDOVCPCD-VXLYETTFSA-N 0 0 318.804 4.636 40 30 DJEBRN C=C(C)CNC(=S)Nc1ccccc1Sc1ccccc1 ZINC000006238244 181322058 /nfs/dbraw/zinc/32/20/58/181322058.db2.gz XPPFWFCLSUOLFX-UHFFFAOYSA-N 0 0 314.479 4.700 40 30 DJEBRN O=C(/C=C/c1ccccc1Cl)c1cccc(Br)c1 ZINC000006338135 181331658 /nfs/dbraw/zinc/33/16/58/181331658.db2.gz MROFKUQZOLCZQH-CMDGGOBGSA-N 0 0 321.601 4.999 40 30 DJEBRN C[C@@H]1CC(C)(C)N(C)c2ccc(C=[NH+][N-]c3ccccc3)cc21 ZINC000208204410 201435029 /nfs/dbraw/zinc/43/50/29/201435029.db2.gz VNCZCGHWLWWFFS-HFITWMCCSA-N 0 0 307.441 4.855 40 30 DJEBRN C=CCSc1ccccc1C(=O)NCCC1=CCCCC1 ZINC000219802684 201562841 /nfs/dbraw/zinc/56/28/41/201562841.db2.gz NENNXRMPAJMRMX-UHFFFAOYSA-N 0 0 301.455 4.585 40 30 DJEBRN C=CCOc1ccc(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1 ZINC000223474297 201646291 /nfs/dbraw/zinc/64/62/91/201646291.db2.gz RXHCHPSKMKKHOM-KRWDZBQOSA-N 0 0 323.436 4.668 40 30 DJEBRN Cc1cccc(C(=O)C=CNc2ccc(C(F)(F)F)cc2)c1 ZINC000016349032 182041627 /nfs/dbraw/zinc/04/16/27/182041627.db2.gz DYFLNGGGQQYAIC-KTKRTIGZSA-N 0 0 305.299 4.822 40 30 DJEBRN O=C(/C=C/c1ccccc1)/C=C/c1c(F)c(F)c(F)c(F)c1F ZINC000016450795 182045369 /nfs/dbraw/zinc/04/53/69/182045369.db2.gz LDDUEMJTNPQYEA-BLHCBFLLSA-N 0 0 324.248 4.678 40 30 DJEBRN O=C1c2ccccc2S/C1=C/c1cccc(Br)c1 ZINC000016524276 182048602 /nfs/dbraw/zinc/04/86/02/182048602.db2.gz VEFFQACVMUDIJO-NTEUORMPSA-N 0 0 317.207 4.779 40 30 DJEBRN CCOc1ccc(C(=O)/C=C/c2ccc(N(CC)CC)cc2)cc1 ZINC000017024300 182068384 /nfs/dbraw/zinc/06/83/84/182068384.db2.gz GFOSXIUDOATVLA-CXUHLZMHSA-N 0 0 323.436 4.828 40 30 DJEBRN Cc1cc(O)c(C(C)C)cc1/N=C/c1cc(Cl)ccc1O ZINC000017287789 182081128 /nfs/dbraw/zinc/08/11/28/182081128.db2.gz RHUHMHOEBSLWDL-DJKKODMXSA-N 0 0 303.789 4.934 40 30 DJEBRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000039263022 183015401 /nfs/dbraw/zinc/01/54/01/183015401.db2.gz DZTFYSOZOAFFHU-QPJJXVBHSA-N 0 0 322.147 4.798 40 30 DJEBRN CCCOc1ccc(C=NNc2cc(C)nc3ccccc32)cc1 ZINC000041127758 183169622 /nfs/dbraw/zinc/16/96/22/183169622.db2.gz LYCVFTQMBCAFQV-KGENOOAVSA-N 0 0 319.408 4.778 40 30 DJEBRN CCOC(=O)c1ccc(/N=C\c2ccc(C(C)(C)C)cc2)cc1 ZINC000100216192 256561589 /nfs/dbraw/zinc/56/15/89/256561589.db2.gz YOFJNSWIFXUCRL-STZFKDTASA-N 0 0 309.409 4.911 40 30 DJEBRN COc1ccccc1/C(=N\c1ccccc1)N(O)c1ccccc1 ZINC000104130931 256578237 /nfs/dbraw/zinc/57/82/37/256578237.db2.gz SFXYZJAJGUXDGV-QZQOTICOSA-N 0 0 318.376 4.669 40 30 DJEBRN CC[C@@H](C)n1c(C#N)cc(N)c1Sc1ccc(Cl)cc1 ZINC000225888800 256597426 /nfs/dbraw/zinc/59/74/26/256597426.db2.gz NHYWKMNKCGZFOW-SNVBAGLBSA-N 0 0 305.834 4.718 40 30 DJEBRN CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1OC ZINC000059109323 257217047 /nfs/dbraw/zinc/21/70/47/257217047.db2.gz XZVBQIBQOUENRF-YBFXNURJSA-N 0 0 303.789 4.806 40 30 DJEBRN Cc1cc(/C=N\c2ccc(Cl)cc2)c(C)n1-c1ccccn1 ZINC000409242078 257220461 /nfs/dbraw/zinc/22/04/61/257220461.db2.gz UJYBDKDWRFNPDP-MTJSOVHGSA-N 0 0 309.800 4.893 40 30 DJEBRN COc1ccc(NC=CC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000409179738 257221066 /nfs/dbraw/zinc/22/10/66/257221066.db2.gz SEAYGJWLAZCBST-CMDGGOBGSA-N 0 0 322.191 4.811 40 30 DJEBRN COc1ccc(NC=CC(=O)c2cccc3ccccc32)cc1 ZINC000409178564 257221093 /nfs/dbraw/zinc/22/10/93/257221093.db2.gz LHUYSMSWNMLDRK-BUHFOSPRSA-N 0 0 303.361 4.657 40 30 DJEBRN COc1ccccc1NC=CC(=O)c1cccc2ccccc21 ZINC000409177794 257221393 /nfs/dbraw/zinc/22/13/93/257221393.db2.gz HGPCFTIJLQZOPE-BUHFOSPRSA-N 0 0 303.361 4.657 40 30 DJEBRN C#CCOc1c(Cl)cc(Cl)cc1CNc1ccccc1C ZINC000409135061 257222019 /nfs/dbraw/zinc/22/20/19/257222019.db2.gz QXMLXHGBUTZKFD-UHFFFAOYSA-N 0 0 320.219 4.926 40 30 DJEBRN C=CCc1cc(CNc2cc(C)ccc2C)cc(OC)c1OC ZINC000409122516 257222367 /nfs/dbraw/zinc/22/23/67/257222367.db2.gz ZAOJLCPMUUNGML-UHFFFAOYSA-N 0 0 311.425 4.661 40 30 DJEBRN C#CCOc1ccc(Cl)cc1CNc1ccc(C)c(Cl)c1 ZINC000409116893 257222369 /nfs/dbraw/zinc/22/23/69/257222369.db2.gz NKNSCHPWHOUWCG-UHFFFAOYSA-N 0 0 320.219 4.926 40 30 DJEBRN C=CCc1cc(CNc2ccc(CC)cc2)cc(OC)c1OC ZINC000409115633 257222490 /nfs/dbraw/zinc/22/24/90/257222490.db2.gz KFERFAHKSUSCSN-UHFFFAOYSA-N 0 0 311.425 4.607 40 30 DJEBRN C=CCc1cc(CNc2cccc(C)c2C)cc(OCC)c1O ZINC000409121438 257222492 /nfs/dbraw/zinc/22/24/92/257222492.db2.gz WXUMAKAXYAATKK-UHFFFAOYSA-N 0 0 311.425 4.748 40 30 DJEBRN C=CCOc1ccc(Cl)cc1CNc1ccc(OCC)cc1 ZINC000409109585 257222825 /nfs/dbraw/zinc/22/28/25/257222825.db2.gz HSICJRLNHAGDLK-UHFFFAOYSA-N 0 0 317.816 4.916 40 30 DJEBRN C=CCOc1ccc(CNc2cccc(Cl)c2C)cc1OC ZINC000409109849 257222988 /nfs/dbraw/zinc/22/29/88/257222988.db2.gz MRZGEMRNROGXTE-UHFFFAOYSA-N 0 0 317.816 4.834 40 30 DJEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3ccncc3)sc2C1 ZINC000409077871 257223664 /nfs/dbraw/zinc/22/36/64/257223664.db2.gz ARBXIDVWVODHIV-LVCXCXRVSA-N 0 0 323.465 4.916 40 30 DJEBRN CCOc1ccccc1/N=C\c1cccc(OC)c1OC(C)C ZINC000409010489 257224047 /nfs/dbraw/zinc/22/40/47/257224047.db2.gz KRRZWAFFYGWTAL-MOSHPQCFSA-N 0 0 313.397 4.632 40 30 DJEBRN COc1ccccc1/N=C/c1ccc(-c2ccc(C#N)cc2)o1 ZINC000409018540 257224132 /nfs/dbraw/zinc/22/41/32/257224132.db2.gz MPZOORRSXVYOCU-FYJGNVAPSA-N 0 0 302.333 4.577 40 30 DJEBRN CCCCCCCCNC(=O)c1ccc2sc(C)nc2c1 ZINC000408979142 257224548 /nfs/dbraw/zinc/22/45/48/257224548.db2.gz PABDMUWWZZHDNC-UHFFFAOYSA-N 0 0 304.459 4.695 40 30 DJEBRN CCOc1ccccc1/N=C\c1cccn1-c1ccc(OC)cc1 ZINC000408954456 257225473 /nfs/dbraw/zinc/22/54/73/257225473.db2.gz TUBHKQKRTZMULR-QNGOZBTKSA-N 0 0 320.392 4.635 40 30 DJEBRN C=CCc1cc(/C=N/c2ccc(CC)cc2)cc(OCC)c1O ZINC000408856166 257225851 /nfs/dbraw/zinc/22/58/51/257225851.db2.gz PMUAKCGJVRGARB-KGENOOAVSA-N 0 0 309.409 4.832 40 30 DJEBRN C=CCc1cc(/C=N/c2cccc(Cl)c2)cc(OCC)c1O ZINC000408848813 257225952 /nfs/dbraw/zinc/22/59/52/257225952.db2.gz VWIUSRQEAJXGKS-UDWIEESQSA-N 0 0 315.800 4.923 40 30 DJEBRN Cc1cc(/C=N/Cc2ccccc2)c(C)n1-c1ccc(F)cc1 ZINC000408767071 257226621 /nfs/dbraw/zinc/22/66/21/257226621.db2.gz IKRKMSYBKXIFGR-HYARGMPZSA-N 0 0 306.384 4.852 40 30 DJEBRN Cc1cc(/C=N/c2ccc(O)cc2)c(C)n1-c1cccc(C)c1 ZINC000408760366 257226660 /nfs/dbraw/zinc/22/66/60/257226660.db2.gz XKTHTJHHIYAWGD-FYJGNVAPSA-N 0 0 304.393 4.859 40 30 DJEBRN Cc1cc(/C=N\OCc2ccccc2)c(C)n1-c1cccc(C)c1 ZINC000408765941 257226899 /nfs/dbraw/zinc/22/68/99/257226899.db2.gz RYNVXKTVUJQNJB-HMAPJEAMSA-N 0 0 318.420 4.953 40 30 DJEBRN Cc1cc(CN=Nc2ccccn2)c(C)n1-c1ccc(Cl)cc1 ZINC000408737830 257227022 /nfs/dbraw/zinc/22/70/22/257227022.db2.gz HSVCTMLJRMEXHT-CIAFOILYSA-N 0 0 324.815 4.589 40 30 DJEBRN COc1cccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)c1 ZINC000408737570 257227185 /nfs/dbraw/zinc/22/71/85/257227185.db2.gz DQRSPRAQEOTWTQ-KGENOOAVSA-N 0 0 304.393 4.853 40 30 DJEBRN Cc1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)cc1 ZINC000408723411 257228061 /nfs/dbraw/zinc/22/80/61/257228061.db2.gz UCQAXNABLNIPGH-UDWIEESQSA-N 0 0 304.418 4.968 40 30 DJEBRN C=CCc1cc(C(=O)Nc2ccc(Cl)cc2C)ccc1OC ZINC000408705668 257228765 /nfs/dbraw/zinc/22/87/65/257228765.db2.gz KXOKNDVNNBXOSV-UHFFFAOYSA-N 0 0 315.800 4.638 40 30 DJEBRN C#CCOc1ccc(Cl)cc1CNc1ccc(F)c(Cl)c1 ZINC000408609022 257229040 /nfs/dbraw/zinc/22/90/40/257229040.db2.gz NKSMVAVPNLVFOV-UHFFFAOYSA-N 0 0 324.182 4.757 40 30 DJEBRN CCC(C)(C)[C@@H]1CCC(=O)C(=CNc2cccc([N+](=O)[O-])c2)C1 ZINC000408563573 257229678 /nfs/dbraw/zinc/22/96/78/257229678.db2.gz OHKXSQQIAUYWDU-XTZCOPOCSA-N 0 0 316.401 4.696 40 30 DJEBRN CCC(C)(C)[C@H]1CCC(=O)C(=CNCc2ccc(F)cc2)C1 ZINC000408564362 257229909 /nfs/dbraw/zinc/22/99/09/257229909.db2.gz ZHJOPRYWUQYICM-MDJJKAFGSA-N 0 0 303.421 4.605 40 30 DJEBRN CCCCCCCCOc1c(Cl)cc(CO)cc1OCC ZINC000408540693 257230396 /nfs/dbraw/zinc/23/03/96/257230396.db2.gz VEIOVVCHGZKMSP-UHFFFAOYSA-N 0 0 314.853 4.970 40 30 DJEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1nc3ccccc3s1)C2 ZINC000027587668 518659611 /nfs/dbraw/zinc/65/96/11/518659611.db2.gz WCXFXJVDGMDUHM-SGTLLEGYSA-N 0 0 312.438 4.617 40 30 DJEBRN CCn1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c(C)n1 ZINC000020215327 523302335 /nfs/dbraw/zinc/30/23/35/523302335.db2.gz DNZGXNFGDNAFKQ-BUHFOSPRSA-N 0 0 316.404 4.775 40 30 DJEBRN O=C(C(=Cc1ccccc1)C(=O)c1ccccc1)c1ccccc1 ZINC000004404384 527663723 /nfs/dbraw/zinc/66/37/23/527663723.db2.gz XWLSHEYUYYYBBQ-UHFFFAOYSA-N 0 0 312.368 4.836 40 30 DJEBRN BrC(C=Nc1ccccc1)=CNc1ccccc1 ZINC000100053754 563545478 /nfs/dbraw/zinc/54/54/78/563545478.db2.gz NQHUBRZRRUTAGG-CJHMINEISA-N 0 0 301.187 4.737 40 30 DJEBRN CCCCCCCCCN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100296660 563548943 /nfs/dbraw/zinc/54/89/43/563548943.db2.gz STBNOHBRCCXRIK-WJDWOHSUSA-N 0 0 322.365 4.651 40 30 DJEBRN CCOc1ccc(/C=N/c2ccc(C)cc2)cc1Br ZINC000006963911 563596395 /nfs/dbraw/zinc/59/63/95/563596395.db2.gz WALHXPZHAVPMBA-WOJGMQOQSA-N 0 0 318.214 4.907 40 30 DJEBRN CCOc1cccc(NC=C2C[C@H](C(C)(C)C)CCC2=O)c1 ZINC000006026694 563924512 /nfs/dbraw/zinc/92/45/12/563924512.db2.gz CGEFMDXDICYYSI-SZGUKTLCSA-N 0 0 301.430 4.796 40 30 DJEBRN C#CCOc1ccc(CNc2ccccc2Cl)cc1Cl ZINC000006620239 563921694 /nfs/dbraw/zinc/92/16/94/563921694.db2.gz FGCSBKOMWOWNBL-UHFFFAOYSA-N 0 0 306.192 4.618 40 30 DJEBRN CCOS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C ZINC000001670428 563290356 /nfs/dbraw/zinc/29/03/56/563290356.db2.gz BPNGKKNDMBIPMR-UHFFFAOYSA-N 0 0 312.475 4.782 40 30 DJEBRN Oc1ccccc1/C=N/c1ccc(N2CCCCC2)c(Cl)c1 ZINC000005571883 563330229 /nfs/dbraw/zinc/33/02/29/563330229.db2.gz WAHJYICUMDSMDA-DEDYPNTBSA-N 0 0 314.816 4.787 40 30 DJEBRN O=C(C=CNc1ccncc1)c1ccc(-c2ccccc2)cc1 ZINC000032100231 563441083 /nfs/dbraw/zinc/44/10/83/563441083.db2.gz GZVARBCAIGXBQM-NTCAYCPXSA-N 0 0 300.361 4.557 40 30 DJEBRN C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OC)c1O ZINC000076274795 563459275 /nfs/dbraw/zinc/45/92/75/563459275.db2.gz CANLYGQVDWBBCZ-UHFFFAOYSA-N 0 0 317.816 4.703 40 30 DJEBRN C[C@@H]1CCc2nc(Cl)c(C#N)c(-c3ccc(F)cc3)c2C1 ZINC000096511113 563486152 /nfs/dbraw/zinc/48/61/52/563486152.db2.gz BQWKNBRDYRVIJB-SNVBAGLBSA-N 0 0 300.764 4.538 40 30 DJEBRN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3C)s1 ZINC000095117790 563529006 /nfs/dbraw/zinc/52/90/06/563529006.db2.gz GMKOTBYJRHXADL-CHWSQXEVSA-N 0 0 324.449 4.683 40 30 DJEBRN C(N=Nc1ccccc1)=C(NNc1ccccc1)c1ccccc1 ZINC000100214727 563547946 /nfs/dbraw/zinc/54/79/46/563547946.db2.gz PAOZABFHQVNJMH-OQLSJMBCSA-N 0 0 314.392 4.601 40 30 DJEBRN Cc1ccccc1-c1nc2cc(/N=C/c3ccncc3)ccc2o1 ZINC000100384163 563550166 /nfs/dbraw/zinc/55/01/66/563550166.db2.gz VBHMZNRNTMUBHM-LPYMAVHISA-N 0 0 313.360 4.949 40 30 DJEBRN O=[N+]([O-])c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)o1 ZINC000100384215 563550174 /nfs/dbraw/zinc/55/01/74/563550174.db2.gz MLXJHHBHUPLUNT-LDADJPATSA-N 0 0 307.309 4.682 40 30 DJEBRN Cc1ccc2[nH]c(S[C@H]3CCCCCC/C3=N/O)nc2c1 ZINC000100965062 563554817 /nfs/dbraw/zinc/55/48/17/563554817.db2.gz SHNUGYLYIPRESI-CCNLRRDASA-N 0 0 303.431 4.516 40 30 DJEBRN CCCCCCCC(CCCCCCC)C(=O)OCCO ZINC000104391224 563564251 /nfs/dbraw/zinc/56/42/51/563564251.db2.gz HQDAFLSUGVTYCL-UHFFFAOYSA-N 0 0 300.483 4.859 40 30 DJEBRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](S)CC[C@@]43C)[C@@H]1CCC2=O ZINC000118927471 563593467 /nfs/dbraw/zinc/59/34/67/563593467.db2.gz CMEUHNLSLLIOEE-HKQXQEGQSA-N 0 0 304.499 4.817 40 30 DJEBRN CC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000118932175 563593978 /nfs/dbraw/zinc/59/39/78/563593978.db2.gz WPYJZLXFDIBWTK-OYFJFRIHSA-N 0 0 316.485 4.515 40 30 DJEBRN CCCOc1ccc(/C=N/c2ccc(OC)cc2)cc1OCC ZINC000006942370 563595217 /nfs/dbraw/zinc/59/52/17/563595217.db2.gz KMAMQFHVTSXUNG-XSFVSMFZSA-N 0 0 313.397 4.633 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000008040696 563600524 /nfs/dbraw/zinc/60/05/24/563600524.db2.gz CQRDSOIRXFCYEA-UHFFFAOYSA-N 0 0 321.298 4.523 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2ccc(CCCC)cc2)cc1 ZINC000008050491 563603007 /nfs/dbraw/zinc/60/30/07/563603007.db2.gz FIFDPZQBPDAUHA-UHFFFAOYSA-N 0 0 309.409 4.846 40 30 DJEBRN C=CCOc1ccc(NC(=O)c2ccccc2SCC)cc1 ZINC000008478409 563620225 /nfs/dbraw/zinc/62/02/25/563620225.db2.gz UOIUHKVCFRKWRL-UHFFFAOYSA-N 0 0 313.422 4.616 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1 ZINC000008479592 563621584 /nfs/dbraw/zinc/62/15/84/563621584.db2.gz AKSKJPODVLTBIK-UHFFFAOYSA-N 0 0 309.409 4.629 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 ZINC000008480905 563622754 /nfs/dbraw/zinc/62/27/54/563622754.db2.gz WZHXICORDOTQBR-UHFFFAOYSA-N 0 0 303.361 4.657 40 30 DJEBRN COc1ccc2c(c1)-c1nc(/N=C/c3ccc(C)o3)sc1CC2 ZINC000100162387 563628851 /nfs/dbraw/zinc/62/88/51/563628851.db2.gz UGWVYCBOQJFFEQ-VXLYETTFSA-N 0 0 324.405 4.569 40 30 DJEBRN Cc1n[nH]c(C)c1Sc1ccccc1/N=C\c1ccccc1O ZINC000100505560 563632340 /nfs/dbraw/zinc/63/23/40/563632340.db2.gz ZEIKCGRXNLRLPI-ODLFYWEKSA-N 0 0 323.421 4.634 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 ZINC000008073566 563641863 /nfs/dbraw/zinc/64/18/63/563641863.db2.gz JCKUWHXYHFLKHF-UHFFFAOYSA-N 0 0 322.191 4.811 40 30 DJEBRN C=CCOc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1 ZINC000014833563 563673314 /nfs/dbraw/zinc/67/33/14/563673314.db2.gz SFYKZXOMXJJSBK-DHZHZOJOSA-N 0 0 313.784 4.557 40 30 DJEBRN COc1ccc(Cl)cc1/N=C/c1cccn1-c1ccccc1 ZINC000059250195 563771037 /nfs/dbraw/zinc/77/10/37/563771037.db2.gz JASVSSGDINOFKJ-DEDYPNTBSA-N 0 0 310.784 4.890 40 30 DJEBRN C=C[C@]1(O)CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]3CC[C@H]2C1 ZINC000253617093 563815010 /nfs/dbraw/zinc/81/50/10/563815010.db2.gz CKYVWTCPDMRECD-IQDVQEQVSA-N 0 0 316.485 4.515 40 30 DJEBRN C=CCOc1ccc(CNc2ccc(Cl)cc2)cc1OC ZINC000008113419 563834377 /nfs/dbraw/zinc/83/43/77/563834377.db2.gz XMMMKHVGOUVGIN-UHFFFAOYSA-N 0 0 303.789 4.526 40 30 DJEBRN C=CCc1cc(C(=O)N[C@@H](C)c2ccc(C)cc2C)ccc1OC ZINC000030758485 563857627 /nfs/dbraw/zinc/85/76/27/563857627.db2.gz WYWVIXQFBOMREF-INIZCTEOSA-N 0 0 323.436 4.532 40 30 DJEBRN Cc1ccc(Cl)c(NC2=CC(=O)C[C@H](c3ccco3)C2)c1 ZINC000000302823 563865521 /nfs/dbraw/zinc/86/55/21/563865521.db2.gz INVJFMYWBYEUOY-GFCCVEGCSA-N 0 0 301.773 4.684 40 30 DJEBRN C=CCSc1ccccc1C(=O)NC1CCCCCCC1 ZINC000219809390 563868953 /nfs/dbraw/zinc/86/89/53/563868953.db2.gz JARIQKNCKFYXCG-UHFFFAOYSA-N 0 0 303.471 4.807 40 30 DJEBRN C=CCSc1ccccc1C(=O)Nc1ccc(Cl)cc1 ZINC000219796544 563869117 /nfs/dbraw/zinc/86/91/17/563869117.db2.gz ZSENMMOIGINGDX-UHFFFAOYSA-N 0 0 303.814 4.870 40 30 DJEBRN CCOc1ccc(/N=C/c2cc(Cl)c(O)c(OCC)c2)cc1 ZINC000006962140 563921752 /nfs/dbraw/zinc/92/17/52/563921752.db2.gz GYJQJEKUDXTZJM-YBFXNURJSA-N 0 0 319.788 4.594 40 30 DJEBRN CCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1O ZINC000006958856 563921764 /nfs/dbraw/zinc/92/17/64/563921764.db2.gz FININDWONNNMPP-VXLYETTFSA-N 0 0 303.789 4.812 40 30 DJEBRN CCOc1cccc(NC=C2C[C@@H](C(C)(C)C)CCC2=O)c1 ZINC000006026695 563924525 /nfs/dbraw/zinc/92/45/25/563924525.db2.gz CGEFMDXDICYYSI-BUYIWHAFSA-N 0 0 301.430 4.796 40 30 DJEBRN Cc1ccc(/C=C/C(=O)c2ccccc2)cc1Br ZINC000082090375 563924610 /nfs/dbraw/zinc/92/46/10/563924610.db2.gz FUXVXXCDIPLPNW-MDZDMXLPSA-N 0 0 301.183 4.654 40 30 DJEBRN C(=N/c1ccc2ncccc2c1)\c1ccc(N2CCCC2)cc1 ZINC000138475496 563924652 /nfs/dbraw/zinc/92/46/52/563924652.db2.gz ZHLGULQWYMLPKP-PXLXIMEGSA-N 0 0 301.393 4.586 40 30 DJEBRN CCc1ccc(/N=C/c2cccn2-c2ccc(OC)cc2)cc1 ZINC000197775810 563924724 /nfs/dbraw/zinc/92/47/24/563924724.db2.gz SKUJXFYIKCEBKX-RCCKNPSSSA-N 0 0 304.393 4.799 40 30 DJEBRN C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]32C)O1 ZINC000257454873 563924983 /nfs/dbraw/zinc/92/49/83/563924983.db2.gz JJZSRKRSWWPWCJ-MXFTUIMMSA-N 0 0 306.490 4.714 40 30 biogenic,in-vitro DJEBRN CCCCCn1c(C#N)cc(N)c1Oc1ccccc1Cl ZINC000225881075 563939249 /nfs/dbraw/zinc/93/92/49/563939249.db2.gz CRRYMBCNBZQSKX-UHFFFAOYSA-N 0 0 303.793 4.578 40 30 DJEBRN Cc1cc(C)c(O)c(/N=C/c2c(O)cc(C)c(Cl)c2C)c1 ZINC000003032498 563941647 /nfs/dbraw/zinc/94/16/47/563941647.db2.gz ZBFHEHLKSLVHBN-UFWORHAWSA-N 0 0 303.789 4.735 40 30 DJEBRN CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCCC1 ZINC000030882465 563943997 /nfs/dbraw/zinc/94/39/97/563943997.db2.gz LDKCRZIITDVWFJ-AOIWGVFYSA-N 0 0 316.489 4.594 40 30 biogenic,in-vitro DJEBRN COc1ccc(CN=Nc2nc(-c3ccccc3)c(C)s2)cc1 ZINC000006184761 563960028 /nfs/dbraw/zinc/96/00/28/563960028.db2.gz UUBGALRZWVQYLB-XDHOZWIPSA-N 0 0 323.421 4.573 40 30 DJEBRN C=CCOc1ccc(NC(=O)C(C)(C)Cc2ccc(C)cc2)cc1 ZINC000225942668 201762293 /nfs/dbraw/zinc/76/22/93/201762293.db2.gz YRDHHEZIPLMEEG-UHFFFAOYSA-N 0 0 323.436 4.767 40 30 DJEBRN COc1ccc(/C=N/c2ccc(C)cc2)cc1Br ZINC000000447151 180793771 /nfs/dbraw/zinc/79/37/71/180793771.db2.gz HAODJYZIXIITSO-LICLKQGHSA-N 0 0 304.187 4.517 40 30 DJEBRN N#Cc1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1 ZINC000001647667 180883343 /nfs/dbraw/zinc/88/33/43/180883343.db2.gz XSOJDSBNQPWREU-UHFFFAOYSA-N 0 0 323.355 4.961 40 30 DJEBRN C(C#Cc1ccccc1)#CCn1c2ccccc2c2c1CCCC2 ZINC000003847096 181048967 /nfs/dbraw/zinc/04/89/67/181048967.db2.gz JPXSXKSHZYIRMR-UHFFFAOYSA-N 0 0 309.412 4.575 40 30 DJEBRN Cc1ccc(C(C)C)c(O)c1NN=Cc1cc(Cl)ccc1O ZINC000004775348 181150542 /nfs/dbraw/zinc/15/05/42/181150542.db2.gz RFXPCGMBXGNDRY-DJKKODMXSA-N 0 0 318.804 4.629 40 30 DJEBRN O=C(/C=C/c1ccc(Br)o1)c1ccc(Cl)cc1 ZINC000004851385 181163256 /nfs/dbraw/zinc/16/32/56/181163256.db2.gz MQYZDQLXDPHYNL-FNORWQNLSA-N 0 0 311.562 4.592 40 30 DJEBRN Cc1cccc2c(C)cc(NN=Cc3c[nH]c4ccccc34)nc12 ZINC000005006905 181189643 /nfs/dbraw/zinc/18/96/43/181189643.db2.gz XMWJAFBMKUXMBM-WSDLNYQXSA-N 0 0 314.392 4.779 40 30 DJEBRN CC(C)=C1CC[C@H](C)C/C1=N\OC(=O)c1c(F)cccc1F ZINC000005211757 181217794 /nfs/dbraw/zinc/21/77/94/181217794.db2.gz XQRHDRXMVNCQQJ-QCHJOQBPSA-N 0 0 307.340 4.634 40 30 DJEBRN CCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1OCC ZINC000005576336 181259089 /nfs/dbraw/zinc/25/90/89/181259089.db2.gz BESHBVZNRZKLRL-XYOKQWHBSA-N 0 0 310.393 4.689 40 30 DJEBRN Cc1c(C#N)c2ccccc2n1CCCOc1ccccc1Cl ZINC000005881646 181292675 /nfs/dbraw/zinc/29/26/75/181292675.db2.gz ZRFNLQQSXAORIP-UHFFFAOYSA-N 0 0 324.811 4.944 40 30 DJEBRN CCOc1cc(C#N)ccc1OCc1ccc(Cl)cc1Cl ZINC000005953506 181299997 /nfs/dbraw/zinc/29/99/97/181299997.db2.gz RBSXSJRCJPUFDM-UHFFFAOYSA-N 0 0 322.191 4.843 40 30 DJEBRN N#Cc1cccc(NC(=S)Nc2ccc(Cl)cc2Cl)c1 ZINC000006276524 181325715 /nfs/dbraw/zinc/32/57/15/181325715.db2.gz KAHPWMOTQXIYQR-UHFFFAOYSA-N 0 0 322.220 4.674 40 30 DJEBRN Cc1ccccc1/C=C/C(=O)c1cccc(Br)c1 ZINC000006338163 181331562 /nfs/dbraw/zinc/33/15/62/181331562.db2.gz YUMSRALUFKYCQF-MDZDMXLPSA-N 0 0 301.183 4.654 40 30 DJEBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@H](S)[C@@]3(C)CC[C@@H]21 ZINC000008581327 181565787 /nfs/dbraw/zinc/56/57/87/181565787.db2.gz HBZMJQDNLJCESO-VMXHOPILSA-N 0 0 302.483 4.850 40 30 DJEBRN CS/C(=N\C#N)Sc1ccc(Cl)cc1C(F)(F)F ZINC000015441967 182002420 /nfs/dbraw/zinc/00/24/20/182002420.db2.gz FHFOFCDAKRMXLO-CXUHLZMHSA-N 0 0 310.753 4.651 40 30 DJEBRN Cc1c(C#N)sc(NN=C2C=CC(=O)C(Cl)=C2)c1C#N ZINC000016249588 182038456 /nfs/dbraw/zinc/03/84/56/182038456.db2.gz ASYYIKWSTSYRJA-ISLYRVAYSA-N 0 0 302.746 4.574 40 30 DJEBRN CC(C)(C)c1ccc(-c2nnc(-c3cccc(C#N)c3)o2)cc1 ZINC000016323295 182040070 /nfs/dbraw/zinc/04/00/70/182040070.db2.gz ZLCOCQJSLWFPAE-UHFFFAOYSA-N 0 0 303.365 4.573 40 30 DJEBRN [N-]=[N+]=Nc1nnc2[n-][nH+]c(-c3ccccc3)c(-c3ccccc3)c1-2 ZINC000016492361 182047825 /nfs/dbraw/zinc/04/78/25/182047825.db2.gz ULFWRAUONSSMJJ-UHFFFAOYSA-N 0 0 313.324 4.629 40 30 DJEBRN CC/C(=C1\C=CC(=O)S1)[C@@H](CC)c1ccc(OC(C)=O)cc1 ZINC000016923469 182064548 /nfs/dbraw/zinc/06/45/48/182064548.db2.gz CYZIBHGLFHMMJY-DZHJMQLISA-N 0 0 316.422 4.599 40 30 in-vivo DJEBRN Cc1ccc(/N=C(/c2ccccc2)N(O)c2ccccc2)cc1 ZINC000016931715 182064912 /nfs/dbraw/zinc/06/49/12/182064912.db2.gz QJPJGIAINLXAJR-MRCUWXFGSA-N 0 0 302.377 4.969 40 30 DJEBRN COc1cccc(/C=N\c2cc(C(C)C)c(O)cc2C)c1OC ZINC000017288058 182080904 /nfs/dbraw/zinc/08/09/04/182080904.db2.gz WAZLHALAWYHYJS-JAIQZWGSSA-N 0 0 313.397 4.592 40 30 DJEBRN N#Cc1ccccc1CSc1ccc(Br)cc1 ZINC000037374532 182884705 /nfs/dbraw/zinc/88/47/05/182884705.db2.gz CBWVTHHBOXTFLP-UHFFFAOYSA-N 0 0 304.212 4.613 40 30 DJEBRN N#Cc1ccc(-c2ccc(Br)cc2C(F)(F)F)o1 ZINC000057327456 184033546 /nfs/dbraw/zinc/03/35/46/184033546.db2.gz MOTNBCNJUZRMFJ-UHFFFAOYSA-N 0 0 316.076 4.600 40 30 DJEBRN CCCCCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1 ZINC000006592266 335053671 /nfs/dbraw/zinc/05/36/71/335053671.db2.gz MJICOPQPSOPFKF-ZRDIBKRKSA-N 0 0 313.353 4.817 40 30 DJEBRN C(=NNc1ccccc1)c1cccc(OCc2ccccc2)c1 ZINC000059457196 256539967 /nfs/dbraw/zinc/53/99/67/256539967.db2.gz JVHFATFIVDWAGI-RCCKNPSSSA-N 0 0 302.377 4.712 40 30 DJEBRN COc1ccc(-n2cccc2/C=N/c2ccc(C)c(C)c2)cc1 ZINC000059105064 257217331 /nfs/dbraw/zinc/21/73/31/257217331.db2.gz GCGMOXOFTJDYJN-KGENOOAVSA-N 0 0 304.393 4.853 40 30 DJEBRN CC(=CC(=O)c1ccc(C)o1)Nc1ccccc1C(F)(F)F ZINC000409350189 257220018 /nfs/dbraw/zinc/22/00/18/257220018.db2.gz UOSJLHQCQPZNQQ-MDZDMXLPSA-N 0 0 309.287 4.805 40 30 DJEBRN COc1cc(N2CCCCC2)ccc1/C=N\c1cccc(C)c1 ZINC000409220656 257220475 /nfs/dbraw/zinc/22/04/75/257220475.db2.gz CUYVVWUZLCBUGU-QNGOZBTKSA-N 0 0 308.425 4.745 40 30 DJEBRN COc1cccc(NC=CC(=O)c2ccc(Cl)cc2Cl)c1 ZINC000409180448 257221503 /nfs/dbraw/zinc/22/15/03/257221503.db2.gz SXQLFSMSITYZTR-BQYQJAHWSA-N 0 0 322.191 4.811 40 30 DJEBRN COc1cccc(Oc2ccc(NC=C3CCCC3=O)cc2)c1 ZINC000409175944 257221524 /nfs/dbraw/zinc/22/15/24/257221524.db2.gz FIVLKKOJTFCSMT-YPKPFQOOSA-N 0 0 309.365 4.536 40 30 DJEBRN N#CCOc1ccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@H]32)cc1 ZINC000409159057 257221798 /nfs/dbraw/zinc/22/17/98/257221798.db2.gz YUPRBWOOAMCITI-MDZRGWNJSA-N 0 0 320.367 4.555 40 30 DJEBRN C=CCOc1c(Cl)cc(CNc2ccccc2)cc1OC ZINC000409119954 257222192 /nfs/dbraw/zinc/22/21/92/257222192.db2.gz RHIGAJDVTQZYND-UHFFFAOYSA-N 0 0 303.789 4.526 40 30 DJEBRN C=CCSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1 ZINC000409107653 257222752 /nfs/dbraw/zinc/22/27/52/257222752.db2.gz SHAAOOFNBCDJMD-UHFFFAOYSA-N 0 0 321.449 4.829 40 30 DJEBRN CCn1c(C)cc(/C=N\c2ccc(Br)cc2C)c1C ZINC000409076178 257223366 /nfs/dbraw/zinc/22/33/66/257223366.db2.gz ZCDWLFAFEYIMLA-ZDLGFXPLSA-N 0 0 319.246 4.946 40 30 DJEBRN CCn1c(C)cc(/C=N\c2ccc(C)cc2Br)c1C ZINC000409064162 257223375 /nfs/dbraw/zinc/22/33/75/257223375.db2.gz CBBPFQBOYDYJQR-ZDLGFXPLSA-N 0 0 319.246 4.946 40 30 DJEBRN CC(C)(C)C(=O)C=CNc1ccc(Br)cc1Cl ZINC000409094490 257223567 /nfs/dbraw/zinc/22/35/67/257223567.db2.gz FHGLDZGKKFAGLS-VOTSOKGWSA-N 0 0 316.626 4.643 40 30 DJEBRN Cc1cc(C=NNc2ccccc2)c(C)n1-c1ccccc1C ZINC000409065826 257223572 /nfs/dbraw/zinc/22/35/72/257223572.db2.gz UNILNCNPJWKNMM-KGENOOAVSA-N 0 0 303.409 4.849 40 30 DJEBRN CCn1c(C)cc(/C=N/c2ccc(Br)cc2)c1C ZINC000409067820 257223657 /nfs/dbraw/zinc/22/36/57/257223657.db2.gz QBJSXDQGUOUSPR-LICLKQGHSA-N 0 0 305.219 4.638 40 30 DJEBRN COC(=O)c1cccc(/N=C\c2ccc(-c3cccc(F)c3)o2)c1 ZINC000409014602 257224096 /nfs/dbraw/zinc/22/40/96/257224096.db2.gz XNFPOMBKPRLREV-MTJSOVHGSA-N 0 0 323.323 4.623 40 30 DJEBRN COC(=O)c1ccc(/N=C/c2ccc(-c3cccc(F)c3)o2)cc1 ZINC000409014551 257224113 /nfs/dbraw/zinc/22/41/13/257224113.db2.gz QBQXOWMDBCBPRI-CIAFOILYSA-N 0 0 323.323 4.623 40 30 DJEBRN C(=N\OCc1ccccc1)\c1ccc(Sc2ccccc2)o1 ZINC000408996717 257224948 /nfs/dbraw/zinc/22/49/48/257224948.db2.gz MTGTXLDSLTWQNR-UYRXBGFRSA-N 0 0 309.390 4.982 40 30 DJEBRN CCc1ccccc1-n1c(C)cc(/C=N/c2cccnc2)c1C ZINC000408965520 257225177 /nfs/dbraw/zinc/22/51/77/257225177.db2.gz IBYPQCYTSWTBNM-LPYMAVHISA-N 0 0 303.409 4.802 40 30 DJEBRN Cc1oc(/N=C/c2ccc(C)c(Br)c2)c(C#N)c1C ZINC000408918860 257225356 /nfs/dbraw/zinc/22/53/56/257225356.db2.gz PXEBABFHMPTZGT-QGMBQPNBSA-N 0 0 317.186 4.590 40 30 DJEBRN CN(C)c1ccc(-n2cccc2/C=N\c2ccccc2Cl)cc1 ZINC000408950547 257225423 /nfs/dbraw/zinc/22/54/23/257225423.db2.gz GJAHCFJEBGHCED-STZFKDTASA-N 0 0 323.827 4.947 40 30 DJEBRN Cc1cc(N2CCCC2)ccc1/C=N/c1ccc2ncccc2c1 ZINC000408961314 257225479 /nfs/dbraw/zinc/22/54/79/257225479.db2.gz RJSNUIGZFXUNEF-HZHRSRAPSA-N 0 0 315.420 4.894 40 30 DJEBRN Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1C1CCCC1 ZINC000408768248 257226870 /nfs/dbraw/zinc/22/68/70/257226870.db2.gz VJRAZLSJCQYNSI-UHFFFAOYSA-N 0 0 319.404 4.683 40 30 DJEBRN CCc1ccc(-n2c(C)cc(/C=N/c3cccnc3)c2C)cc1 ZINC000408756006 257226888 /nfs/dbraw/zinc/22/68/88/257226888.db2.gz XDKOMKFBJIDTRK-LPYMAVHISA-N 0 0 303.409 4.802 40 30 DJEBRN COc1ccc(C/N=C\c2cccn2-c2ccc(Cl)cc2)cc1 ZINC000408821605 257226914 /nfs/dbraw/zinc/22/69/14/257226914.db2.gz JJKYETLWWGDRRL-STZFKDTASA-N 0 0 324.811 4.758 40 30 DJEBRN Cc1cc(/C=N/c2ccccc2O)c(C)n1-c1ccc(F)cc1 ZINC000408737946 257227190 /nfs/dbraw/zinc/22/71/90/257227190.db2.gz LAODFZYTQNXMKL-CIAFOILYSA-N 0 0 308.356 4.689 40 30 DJEBRN COc1ccc2c(c1)-c1nc(/N=C/c3ccccc3)sc1CC2 ZINC000408722537 257227973 /nfs/dbraw/zinc/22/79/73/257227973.db2.gz JWSQTJPNBILVKV-UDWIEESQSA-N 0 0 320.417 4.668 40 30 DJEBRN COc1cc(OC)c(/C=C/C(=O)c2ccc(C)cc2)cc1Cl ZINC000408692614 257228767 /nfs/dbraw/zinc/22/87/67/257228767.db2.gz QRISWLVWGVPQHT-CMDGGOBGSA-N 0 0 316.784 4.562 40 30 DJEBRN N#Cc1ccccc1CO/N=C/c1ccc(-c2cccc(F)c2)o1 ZINC000408597103 257228995 /nfs/dbraw/zinc/22/89/95/257228995.db2.gz VWMZDNBCDMBGNR-WSDLNYQXSA-N 0 0 320.323 4.508 40 30 DJEBRN CCC(C)(C)[C@@H]1CCC(=O)C(=CNc2ccc3c(c2)OCO3)C1 ZINC000408562843 257229769 /nfs/dbraw/zinc/22/97/69/257229769.db2.gz DXCITIAHCWEUCO-YPDDLIOESA-N 0 0 315.413 4.517 40 30 DJEBRN Cc1ccccc1COc1c(Cl)cc(/C=N/O)cc1Cl ZINC000216848862 257230781 /nfs/dbraw/zinc/23/07/81/257230781.db2.gz LOOVRUDCIVNICR-QGMBQPNBSA-N 0 0 310.180 4.689 40 30 DJEBRN CCCC/N=C1\S/C(=C/c2cccs2)C(=O)N1CCCC ZINC000005552209 257231452 /nfs/dbraw/zinc/23/14/52/257231452.db2.gz AWTZZVPSKHPPSY-JVCJPLAKSA-N 0 0 322.499 4.621 40 30 DJEBRN COc1ccc2ccccc2c1[C@H]1c2ccccc2CC/C1=N\O ZINC000104188836 257232462 /nfs/dbraw/zinc/23/24/62/257232462.db2.gz ZEQNGVUZHLTMJU-WDWWVRLLSA-N 0 0 317.388 4.757 40 30 DJEBRN COc1ccccc1/C=C/C(=O)c1ccc(Cl)c(Cl)c1 ZINC000071977060 184916959 /nfs/dbraw/zinc/91/69/59/184916959.db2.gz ZBRDRQJCKPDROR-VQHVLOKHSA-N 0 0 307.176 4.898 40 30 DJEBRN C=C1[C@@H]2C[C@@H]3[C@@H](c4ccc5c(c4)CCCN5C)OCC[C@]3(C2)[C@@H]1C ZINC000257322965 134403752 /nfs/dbraw/zinc/40/37/52/134403752.db2.gz WIGQHEIMFJUKAT-AJRYFVBISA-N 0 0 323.480 4.749 40 30 DJEBRN O=C(C(=CNCc1ccccc1)c1ccccc1)c1ccccc1 ZINC000004262704 331485536 /nfs/dbraw/zinc/48/55/36/331485536.db2.gz WEYSYDDEAWOZIY-FXBPSFAMSA-N 0 0 313.400 4.700 40 30 DJEBRN Cc1cccc(C(=O)ON=C2c3ccccc3-c3ccccc32)c1 ZINC000032116501 331632524 /nfs/dbraw/zinc/63/25/24/331632524.db2.gz DOQBZASMYTUTMC-UHFFFAOYSA-N 0 0 313.356 4.585 40 30 DJEBRN C=CCn1c(SCc2ccc(C)cc2)nnc1-c1ccccc1 ZINC000014067660 333149750 /nfs/dbraw/zinc/14/97/50/333149750.db2.gz XZQPHBPXOSHGPO-UHFFFAOYSA-N 0 0 321.449 4.732 40 30 DJEBRN C=C[C@@H](C)[C@@H](CC)CC[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000584578848 337367613 /nfs/dbraw/zinc/36/76/13/337367613.db2.gz WDFZEMKHSIBHFV-SIFCLUCFSA-N 0 0 313.441 4.905 40 30 DJEBRN C=C[C@H](C)[C@H](CC)CC[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000584578847 337367659 /nfs/dbraw/zinc/36/76/59/337367659.db2.gz WDFZEMKHSIBHFV-MDOVXXIYSA-N 0 0 313.441 4.905 40 30 DJEBRN COc1ccc(C(=O)/C=C/Oc2cccc3ccccc32)cc1 ZINC000016216125 523539586 /nfs/dbraw/zinc/53/95/86/523539586.db2.gz ASBGDXVPGCQNOT-BUHFOSPRSA-N 0 0 304.345 4.624 40 30 DJEBRN Cc1cccc(C)c1NC(=S)N/N=C1/C[C@@H](C)CC(C)(C)C1 ZINC000035485544 524298822 /nfs/dbraw/zinc/29/88/22/524298822.db2.gz NXNPCUSZAZQUBR-FWORZXNSSA-N 0 0 317.502 4.792 40 30 DJEBRN COc1ccc(OC)c(S/C=C/C(=O)c2ccc(C)cc2)c1 ZINC000016291698 524880700 /nfs/dbraw/zinc/88/07/00/524880700.db2.gz KZQMNGOYTGKOSU-ZHACJKMWSA-N 0 0 314.406 4.501 40 30 DJEBRN O=C(c1ccc(F)cc1)c1cccc(/N=C/c2ccc(O)cc2)c1 ZINC000001435673 563283406 /nfs/dbraw/zinc/28/34/06/563283406.db2.gz CNILOHBKECTIDC-LPYMAVHISA-N 0 0 319.335 4.513 40 30 DJEBRN O=C(/C=C/c1ccccc1)C[C@@H](c1ccccc1)[NH+]1CCCCC1 ZINC000001683579 563291451 /nfs/dbraw/zinc/29/14/51/563291451.db2.gz GMHXCYBKRIQGOF-FRFYRWIFSA-N 0 0 319.448 4.886 40 30 DJEBRN CN(C)c1ccc(/C=C2/CC(C)(C)c3ccccc3C2=O)cc1 ZINC000001694673 563291773 /nfs/dbraw/zinc/29/17/73/563291773.db2.gz SNOHYIHCRZELSC-SSZFMOIBSA-N 0 0 305.421 4.700 40 30 DJEBRN Cc1cccc2c1NC(=O)C2=NNc1ccc(Cl)cc1Cl ZINC000008507323 563347154 /nfs/dbraw/zinc/34/71/54/563347154.db2.gz TZSYUBAZUYWGQE-UHFFFAOYSA-N 0 0 320.179 4.720 40 30 DJEBRN O=C(O/N=C1\CCCC\C1=C\c1ccccc1)c1ccccc1 ZINC000008656010 563348460 /nfs/dbraw/zinc/34/84/60/563348460.db2.gz UGXGWNOSUYLGMZ-XDSJKDRXSA-N 0 0 305.377 4.857 40 30 DJEBRN Oc1ccc(C=Nc2ccc3[nH]c(-c4ccccc4)nc3c2)cc1 ZINC000013233957 563379778 /nfs/dbraw/zinc/37/97/78/563379778.db2.gz QVWPJQCYQRFCPQ-FYJGNVAPSA-N 0 0 313.360 4.686 40 30 DJEBRN CCC/C(=N\N=C(/CCC)c1ccccc1O)c1ccccc1O ZINC000017014939 563413583 /nfs/dbraw/zinc/41/35/83/563413583.db2.gz KVJBNUUWBZJIMS-KSTNYAOJSA-N 0 0 324.424 4.891 40 30 DJEBRN CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000030728858 563438215 /nfs/dbraw/zinc/43/82/15/563438215.db2.gz WPYJZLXFDIBWTK-JJFNZWTKSA-N 0 0 316.485 4.515 40 30 in-vitro DJEBRN Cc1ccc(/C=C/C=C2\CCC(=C3SCCS3)C2=O)cc1 ZINC000068590817 563495074 /nfs/dbraw/zinc/49/50/74/563495074.db2.gz JRENKOPDJWNXMQ-WIPBYAEJSA-N 0 0 314.475 4.989 40 30 DJEBRN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC(=O)c1cc3ccccc3o1)C2 ZINC000000077259 563506040 /nfs/dbraw/zinc/50/60/40/563506040.db2.gz PNRLHEDQDUTSJZ-GBLRRJHTSA-N 0 0 311.381 4.792 40 30 DJEBRN Oc1cccc(/C=N/c2ccc(/C=N/c3ccccc3)cc2)c1O ZINC000600893859 563538094 /nfs/dbraw/zinc/53/80/94/563538094.db2.gz GRADGAVRYLIUJB-JFMUQQRKSA-N 0 0 316.360 4.599 40 30 DJEBRN Oc1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1 ZINC000100489488 563550975 /nfs/dbraw/zinc/55/09/75/563550975.db2.gz XVNUURWWXPJMFN-STZFKDTASA-N 0 0 303.361 4.722 40 30 DJEBRN CC(C)=C1C(=O)C[C@@]2(C)C[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12 ZINC000104191724 563563486 /nfs/dbraw/zinc/56/34/86/563563486.db2.gz WIQJIYQQVYRKPQ-WRLGHDEWSA-N 0 0 302.458 4.986 40 30 DJEBRN Brc1ccccc1/C=N/C12CC3CC(CC(C3)C1)C2 ZINC000104282681 563563649 /nfs/dbraw/zinc/56/36/49/563563649.db2.gz FXTQHBZNLJFKPZ-YBFXNURJSA-N 0 0 318.258 4.837 40 30 DJEBRN CCn1c(C)c(/C=N/c2oc(C)c(C)c2C#N)c2ccccc21 ZINC000000561445 563631264 /nfs/dbraw/zinc/63/12/64/563631264.db2.gz CJQDYLXDCIHZQP-SRZZPIQSSA-N 0 0 305.381 4.802 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000008073544 563641565 /nfs/dbraw/zinc/64/15/65/563641565.db2.gz SJVUZCOSKBTFKF-UHFFFAOYSA-N 0 0 322.191 4.811 40 30 DJEBRN O=C(C=CNc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1 ZINC000013381913 563658323 /nfs/dbraw/zinc/65/83/23/563658323.db2.gz NDFPATRNDBIXIW-KHPPLWFESA-N 0 0 318.332 4.557 40 30 DJEBRN C=CCc1cc(C(=O)Nc2c(CC)cccc2CC)ccc1OC ZINC000014401341 563671386 /nfs/dbraw/zinc/67/13/86/563671386.db2.gz 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ZINC000301054448 563807694 /nfs/dbraw/zinc/80/76/94/563807694.db2.gz OTYYVCQRIOKLHT-MUDSPORESA-N 0 0 300.427 4.728 40 30 DJEBRN O/N=C\c1ccc(OCc2cccc3ccccc32)c(Cl)c1 ZINC000100250160 563821814 /nfs/dbraw/zinc/82/18/14/563821814.db2.gz RGZYPGTXUPCOGG-JAIQZWGSSA-N 0 0 311.768 4.880 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1 ZINC000008558315 563835252 /nfs/dbraw/zinc/83/52/52/563835252.db2.gz ZKJXXBBEMZLHLL-UHFFFAOYSA-N 0 0 309.409 4.936 40 30 DJEBRN C=CCn1c(-c2ccc(C)cc2)csc1=Nc1cccc(O)c1 ZINC000001455134 563841393 /nfs/dbraw/zinc/84/13/93/563841393.db2.gz CGMUTRPRDFHAOC-UHFFFAOYSA-O 0 0 323.441 4.646 40 30 DJEBRN C=CCOc1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1 ZINC000219641144 563869114 /nfs/dbraw/zinc/86/91/14/563869114.db2.gz DZUPAVLODLCRPR-HXUWFJFHSA-N 0 0 323.436 4.769 40 30 DJEBRN C=CCSc1ccccc1C(=O)N1CCCc2ccccc21 ZINC000219810045 563869423 /nfs/dbraw/zinc/86/94/23/563869423.db2.gz WGJUPNKAERIXIP-UHFFFAOYSA-N 0 0 309.434 4.558 40 30 DJEBRN C#CCOc1c(Cl)cc(CNc2ccc(F)cc2)cc1Cl 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ZINC000003176935 563942662 /nfs/dbraw/zinc/94/26/62/563942662.db2.gz FAMZNZWJHFSBEB-DEDYPNTBSA-N 0 0 321.449 4.935 40 30 DJEBRN O=C1c2ccccc2S/C1=C1\c2cccc3cccc(c23)C1=O ZINC000068568892 190775672 /nfs/dbraw/zinc/77/56/72/190775672.db2.gz UFLQLEHQELUPJU-LVZFUZTISA-N 0 0 314.365 4.736 40 30 DJEBRN C=CCn1c(-c2ccccc2)cs/c1=N\N=C1CCCCC1 ZINC000001466420 180868675 /nfs/dbraw/zinc/86/86/75/180868675.db2.gz YFHHNVGGIUQGJL-ZZEZOPTASA-N 0 0 311.454 4.623 40 30 DJEBRN Cc1nn(Cc2ccc(Cl)cc2)c2c1cc(C)c(C)c2C#N ZINC000001625179 180880966 /nfs/dbraw/zinc/88/09/66/180880966.db2.gz IEZUHUKRTCDCQQ-UHFFFAOYSA-N 0 0 309.800 4.535 40 30 DJEBRN C[C@@H](N[C@@H](C#N)CC12CC3CC(CC(C3)C1)C2)c1ccccc1 ZINC000073332340 191304790 /nfs/dbraw/zinc/30/47/90/191304790.db2.gz ZFTNCQDAADYNFW-PHFQPQGRSA-N 0 0 308.469 4.836 40 30 DJEBRN CC(C)(C)OC(=O)[C@@H](c1ccccc1)[C@H](CC#N)c1ccccc1 ZINC000005383684 181237152 /nfs/dbraw/zinc/23/71/52/181237152.db2.gz QHZPTQSEPTUZJS-MOPGFXCFSA-N 0 0 321.420 4.809 40 30 DJEBRN 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/nfs/dbraw/zinc/22/36/72/257223672.db2.gz ADCSNTLCGRVRTJ-RBFBNPFJSA-N 0 0 311.381 4.688 40 30 DJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3ccncc3)sc2C1 ZINC000409077872 257223736 /nfs/dbraw/zinc/22/37/36/257223736.db2.gz ARBXIDVWVODHIV-OFJBCHTGSA-N 0 0 323.465 4.916 40 30 DJEBRN O/N=C/c1cc(Cl)cc(Cl)c1OCc1cccc(F)c1 ZINC000409045197 257224246 /nfs/dbraw/zinc/22/42/46/257224246.db2.gz FPJRQIRUIBEMHK-CNHKJKLMSA-N 0 0 314.143 4.520 40 30 DJEBRN Cc1nn(-c2ccc(C)cc2C)c(C)c1C=NNc1ccccc1 ZINC000408997426 257224678 /nfs/dbraw/zinc/22/46/78/257224678.db2.gz ONTRBQCPPKRJKN-BKUYFWCQSA-N 0 0 318.424 4.552 40 30 DJEBRN Oc1cc(Cl)ccc1/N=C\c1ccc(N2CCCCC2)cc1 ZINC000408960025 257225116 /nfs/dbraw/zinc/22/51/16/257225116.db2.gz ICTUKCOOKLAYKN-MOSHPQCFSA-N 0 0 314.816 4.787 40 30 DJEBRN Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(N2CCCCC2)cc1 ZINC000408959858 257225199 /nfs/dbraw/zinc/22/51/99/257225199.db2.gz HCHNFISFWXYVMI-XSFVSMFZSA-N 0 0 323.396 4.644 40 30 DJEBRN Cc1cc(C)cc(COc2ccc3ccccc3c2/C=N/O)c1 ZINC000408937094 257225208 /nfs/dbraw/zinc/22/52/08/257225208.db2.gz HUJGJWOCUCAHLM-CIAFOILYSA-N 0 0 305.377 4.844 40 30 DJEBRN CCOc1ccccc1/N=C\c1ccc(N2CCCC2)cc1C ZINC000408962254 257225383 /nfs/dbraw/zinc/22/53/83/257225383.db2.gz XRGJDEVOZLPGEB-QNGOZBTKSA-N 0 0 308.425 4.745 40 30 DJEBRN CCc1ccccc1/N=C/c1cccn1-c1ccc(N(C)C)cc1 ZINC000408949702 257225546 /nfs/dbraw/zinc/22/55/46/257225546.db2.gz BUSMTQMUUAMPPW-CJLVFECKSA-N 0 0 317.436 4.856 40 30 DJEBRN C=CCc1cc(/C=N\c2ccc(Cl)cc2)cc(OCC)c1O ZINC000408854120 257225844 /nfs/dbraw/zinc/22/58/44/257225844.db2.gz YDZVENAMBPVBKI-NDENLUEZSA-N 0 0 315.800 4.923 40 30 DJEBRN Cc1ccc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)cc1C ZINC000408859628 257225966 /nfs/dbraw/zinc/22/59/66/257225966.db2.gz YRSIUPAUXWSGQB-PXLXIMEGSA-N 0 0 317.436 4.911 40 30 DJEBRN Cc1cc(/N=C\c2cccn2-c2ccccc2)cc([N+](=O)[O-])c1C ZINC000408849077 257226024 /nfs/dbraw/zinc/22/60/24/257226024.db2.gz UHYLBQXQXMMSMM-MOSHPQCFSA-N 0 0 319.364 4.753 40 30 DJEBRN C=CCc1cc(/C=N\c2ccccc2Cl)cc(OCC)c1O ZINC000408853206 257226302 /nfs/dbraw/zinc/22/63/02/257226302.db2.gz ZSFCYVHJJDCMFA-NDENLUEZSA-N 0 0 315.800 4.923 40 30 DJEBRN Cc1cc(/C=N/c2ccccc2O)c(C)n1-c1ccc(C)cc1 ZINC000408737358 257227253 /nfs/dbraw/zinc/22/72/53/257227253.db2.gz CKVQTUIDRYKRPZ-FYJGNVAPSA-N 0 0 304.393 4.859 40 30 DJEBRN C=CCc1cc(C(=O)Nc2ccc3ccccc3c2)ccc1OC ZINC000408706423 257228667 /nfs/dbraw/zinc/22/86/67/257228667.db2.gz QJOSMWJPNMQVOX-UHFFFAOYSA-N 0 0 317.388 4.829 40 30 DJEBRN C#CCOc1ccc2ccccc2c1/C=C/C(=O)c1ccccc1 ZINC000408620361 257229097 /nfs/dbraw/zinc/22/90/97/257229097.db2.gz IKGLZVVBYFOLAW-BUHFOSPRSA-N 0 0 312.368 4.748 40 30 DJEBRN CCC(C)(C)[C@H]1CCC(=O)C(=CNc2ccc3c(c2)OCO3)C1 ZINC000408562838 257229672 /nfs/dbraw/zinc/22/96/72/257229672.db2.gz DXCITIAHCWEUCO-CMPYXILNSA-N 0 0 315.413 4.517 40 30 DJEBRN CCC(C)(C)[C@@H]1CCC(=O)C(=CNc2cccc(OC)c2)C1 ZINC000408564019 257229899 /nfs/dbraw/zinc/22/98/99/257229899.db2.gz UPXSWZNSHOAMGX-SZGUKTLCSA-N 0 0 301.430 4.796 40 30 DJEBRN O/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 ZINC000216848998 257230773 /nfs/dbraw/zinc/23/07/73/257230773.db2.gz MCZCYOCNDURMCQ-CNHKJKLMSA-N 0 0 314.143 4.520 40 30 DJEBRN Cc1cc(Br)cc(/C=N/c2ccc(Cl)cc2)c1O ZINC000005540141 257231464 /nfs/dbraw/zinc/23/14/64/257231464.db2.gz FEEQZJGUMGBEOB-CAOOACKPSA-N 0 0 324.605 4.867 40 30 DJEBRN O=C1C=C(Sc2ccc3ccccc3c2)C(=O)c2ccccc21 ZINC000001763904 331467682 /nfs/dbraw/zinc/46/76/82/331467682.db2.gz XHVMRUYTTMKMER-UHFFFAOYSA-N 0 0 316.381 4.895 40 30 DJEBRN CC(/C=C/c1ccccc1[N+](=O)[O-])=N\N=C\C=C/c1ccccc1 ZINC000004530680 519349523 /nfs/dbraw/zinc/34/95/23/519349523.db2.gz LDIRFNKQPXLQOP-WOOASYPXSA-N 0 0 319.364 4.768 40 30 DJEBRN CC(C)c1ccc(CN=Nc2nc3ccccc3nc2Cl)cc1 ZINC000032647124 519834274 /nfs/dbraw/zinc/83/42/74/519834274.db2.gz MPVIZMZCHPSSHV-RGVLZGJSSA-N 0 0 324.815 4.853 40 30 DJEBRN CCN(CC)c1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000031628517 520884823 /nfs/dbraw/zinc/88/48/23/520884823.db2.gz FFXOFPUZMCEXIC-UYRXBGFRSA-N 0 0 324.453 4.589 40 30 DJEBRN CCc1ccc(-c2csc(N=NCc3ccccc3)n2)cc1 ZINC000004957139 523857068 /nfs/dbraw/zinc/85/70/68/523857068.db2.gz RPXGUDUSFSPNNR-XDHOZWIPSA-N 0 0 307.422 4.819 40 30 DJEBRN Clc1ccc(CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000032121698 526941094 /nfs/dbraw/zinc/94/10/94/526941094.db2.gz YQKYELGBAMTOTP-ZDLGFXPLSA-N 0 0 313.813 4.910 40 30 DJEBRN CCCCCCCCCCCCCC(=O)N(CC#N)CC#N ZINC000100925329 563554141 /nfs/dbraw/zinc/55/41/41/563554141.db2.gz DHEQOILFWCBNFY-UHFFFAOYSA-N 0 0 305.466 4.563 40 30 DJEBRN C=CCOC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000226257877 563913220 /nfs/dbraw/zinc/91/32/20/563913220.db2.gz BKTGUKHNHRZONN-GQCTYLIASA-N 0 0 323.175 4.996 40 30 DJEBRN N#Cc1ccc(/C=C(\C(=O)c2ccccc2)c2ccccc2)cc1 ZINC000006514027 563332245 /nfs/dbraw/zinc/33/22/45/563332245.db2.gz QVERZGUSXAQUEQ-QNGOZBTKSA-N 0 0 309.368 4.982 40 30 DJEBRN C/C(=N\O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000012671515 563372215 /nfs/dbraw/zinc/37/22/15/563372215.db2.gz MNNDVSWQIULTHP-VCHYOVAHSA-N 0 0 314.182 4.954 40 30 in-vitro 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40 30 DJEBRN O/N=C1/CCCCCC[C@H]1Sc1nc2ccccc2s1 ZINC000100938978 563554750 /nfs/dbraw/zinc/55/47/50/563554750.db2.gz QQUIGFRUMYQUPD-MTOJCTJASA-N 0 0 306.456 4.941 40 30 DJEBRN CCCCCCCCCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000100978550 563555292 /nfs/dbraw/zinc/55/52/92/563555292.db2.gz SIKHXUWFNZKNJL-UHFFFAOYSA-N 0 0 306.406 4.982 40 30 DJEBRN CN(C)c1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1 ZINC000101670263 563558123 /nfs/dbraw/zinc/55/81/23/563558123.db2.gz SHNJCBATXVDZCQ-XDHOZWIPSA-N 0 0 307.422 4.627 40 30 DJEBRN Cc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=N\c1ccccc1 ZINC000101763831 563558233 /nfs/dbraw/zinc/55/82/33/563558233.db2.gz CVIKMTQOIKNMDX-PYCFMQQDSA-N 0 0 316.404 4.658 40 30 DJEBRN N#Cc1cc(Br)ccc1OCc1cccc(Cl)c1 ZINC000011895205 563565040 /nfs/dbraw/zinc/56/50/40/563565040.db2.gz KDYGZLYPUZYQFE-UHFFFAOYSA-N 0 0 322.589 4.553 40 30 DJEBRN CC(=O)C1=CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118915164 563593501 /nfs/dbraw/zinc/59/35/01/563593501.db2.gz 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FPPRESUCVYJWAI-UHFFFAOYSA-N 0 0 309.409 4.601 40 30 DJEBRN COc1cccc(C(=O)C=CNc2ccc(Cl)c(Cl)c2)c1 ZINC000017087103 563675738 /nfs/dbraw/zinc/67/57/38/563675738.db2.gz MWQJUHDAUJBJAX-BQYQJAHWSA-N 0 0 322.191 4.811 40 30 DJEBRN Cc1cc(/C=N\c2ccc(Br)cc2C)cc(C)c1O ZINC000106157561 563718567 /nfs/dbraw/zinc/71/85/67/563718567.db2.gz PPQMGLPEVQZTSC-NVMNQCDNSA-N 0 0 318.214 4.831 40 30 DJEBRN Cc1c(/C=N/c2cc(C)c(C)c([N+](=O)[O-])c2)c2ccccc2n1C ZINC000059249108 563771019 /nfs/dbraw/zinc/77/10/19/563771019.db2.gz HEKMMGBFCKXTHA-RGVLZGJSSA-N 0 0 321.380 4.762 40 30 DJEBRN CC(=O)[C@]1(C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]21C ZINC000256437636 563789775 /nfs/dbraw/zinc/78/97/75/563789775.db2.gz JWAHBTQSSMYISL-MXEMCNAFSA-N 0 0 312.453 4.788 40 30 DJEBRN CCCCCCCCO[P@](=O)(N1C[C@H]1CC)N1C[C@@H]1CC ZINC000301054486 563807485 /nfs/dbraw/zinc/80/74/85/563807485.db2.gz UUYGYIWMOZPCLX-NDQBPBKXSA-N 0 0 316.426 4.660 40 30 DJEBRN C=C(C)COc1cccc(C(=O)Nc2ccccc2Cl)c1 ZINC000008570598 563835088 /nfs/dbraw/zinc/83/50/88/563835088.db2.gz YQGSWJZUZBQMLJ-UHFFFAOYSA-N 0 0 301.773 4.547 40 30 DJEBRN C=C(C)COc1cccc(C(=O)Nc2ccc(Cl)cc2)c1 ZINC000008570600 563835204 /nfs/dbraw/zinc/83/52/04/563835204.db2.gz KHOVHEGIRLXCEI-UHFFFAOYSA-N 0 0 301.773 4.547 40 30 DJEBRN C=C(C)COc1cccc(C(=O)Nc2cc(Cl)ccc2C)c1 ZINC000008570571 563835284 /nfs/dbraw/zinc/83/52/84/563835284.db2.gz RIJZWFDMQGKTPB-UHFFFAOYSA-N 0 0 315.800 4.856 40 30 DJEBRN COC(=O)c1ccccc1-c1ccc(/C=N/c2ccc(C)cc2)o1 ZINC000000574684 563854458 /nfs/dbraw/zinc/85/44/58/563854458.db2.gz BSCYJIKSYAQYBD-FYJGNVAPSA-N 0 0 319.360 4.792 40 30 DJEBRN Cc1ccc(Cl)c(NC2=CC(=O)C[C@@H](c3ccco3)C2)c1 ZINC000000302819 563865719 /nfs/dbraw/zinc/86/57/19/563865719.db2.gz INVJFMYWBYEUOY-LBPRGKRZSA-N 0 0 301.773 4.684 40 30 DJEBRN C=CCSc1ccccc1C(=O)Nc1ccc(OCC)cc1 ZINC000219797070 563869027 /nfs/dbraw/zinc/86/90/27/563869027.db2.gz YLWXKHFIIAIKQG-UHFFFAOYSA-N 0 0 313.422 4.616 40 30 DJEBRN C=CCOC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000226257950 563913190 /nfs/dbraw/zinc/91/31/90/563913190.db2.gz WHEGURQGARNMAG-VQHVLOKHSA-N 0 0 323.175 4.996 40 30 DJEBRN C#CCOc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl ZINC000006295353 563921294 /nfs/dbraw/zinc/92/12/94/563921294.db2.gz RAFWIAXEAWMYPX-YBFXNURJSA-N 0 0 304.176 4.756 40 30 DJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3ccccn3)sc2C1 ZINC000006323237 563921311 /nfs/dbraw/zinc/92/13/11/563921311.db2.gz NOGMUZWFUSMSCU-AEOXGOBCSA-N 0 0 323.465 4.916 40 30 DJEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3ccccn3)sc2C1 ZINC000006323054 563921320 /nfs/dbraw/zinc/92/13/20/563921320.db2.gz NOGMUZWFUSMSCU-UMYHVIPVSA-N 0 0 323.465 4.916 40 30 DJEBRN C=CCOc1ccc(/C=N/c2ccc(OC)cc2)cc1Cl ZINC000008116544 563922285 /nfs/dbraw/zinc/92/22/85/563922285.db2.gz VHQGXXNJEUWYNW-XDHOZWIPSA-N 0 0 301.773 4.664 40 30 DJEBRN C=CCOc1c(Cl)cc(CNc2ccc(F)cc2)cc1OC ZINC000008111072 563922296 /nfs/dbraw/zinc/92/22/96/563922296.db2.gz FULGFNDNPYHXGN-UHFFFAOYSA-N 0 0 321.779 4.665 40 30 DJEBRN C#CCOc1ccc(Cl)cc1CNc1ccc(Cl)cc1 ZINC000033772726 563923129 /nfs/dbraw/zinc/92/31/29/563923129.db2.gz CTSWNZYKHDYVLS-UHFFFAOYSA-N 0 0 306.192 4.618 40 30 DJEBRN Cc1cc(/C=N/c2cccc(Br)c2)cc(C)c1O ZINC000008301176 563924451 /nfs/dbraw/zinc/92/44/51/563924451.db2.gz BTZFMRDJEGCIRP-RQZCQDPDSA-N 0 0 304.187 4.522 40 30 DJEBRN CCCCn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1 ZINC000225888759 563939245 /nfs/dbraw/zinc/93/92/45/563939245.db2.gz CJHCPZBFYQFCPL-UHFFFAOYSA-N 0 0 305.834 4.547 40 30 DJEBRN CCCOc1ccc(/C=N/c2ccc(Cl)cc2)cc1OC ZINC000003085868 563941921 /nfs/dbraw/zinc/94/19/21/563941921.db2.gz IOWOUIZQQOCUOF-XDHOZWIPSA-N 0 0 303.789 4.888 40 30 DJEBRN FC(F)(F)C(/C=C/Br)(C(F)(F)F)C(F)(F)F ZINC000095707895 185383208 /nfs/dbraw/zinc/38/32/08/185383208.db2.gz DSSNVMZDEOYQBQ-OWOJBTEDSA-N 0 0 324.968 4.568 40 30 DJEBRN C=CCOc1cccc(NC(=S)NC2CCCCCCC2)c1 ZINC000225518105 201724459 /nfs/dbraw/zinc/72/44/59/201724459.db2.gz ITAHLNKIBVTCDT-UHFFFAOYSA-N 0 0 318.486 4.651 40 30 DJEBRN CCCCCn1c(C#N)cc(N)c1Oc1cccc(Cl)c1 ZINC000225881683 201758090 /nfs/dbraw/zinc/75/80/90/201758090.db2.gz PZXYVFFKIASPLD-UHFFFAOYSA-N 0 0 303.793 4.578 40 30 DJEBRN C=CCOc1ccc(NC(=O)C(C)(C)CC=C)c2ccccc12 ZINC000225942057 201762657 /nfs/dbraw/zinc/76/26/57/201762657.db2.gz JOMXWHOCLUZIBL-UHFFFAOYSA-N 0 0 309.409 4.945 40 30 DJEBRN CC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000072238812 191082065 /nfs/dbraw/zinc/08/20/65/191082065.db2.gz WKFXWUKPTRGWKS-BQYQJAHWSA-N 0 0 322.795 4.795 40 30 DJEBRN COc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N ZINC000000042611 180675848 /nfs/dbraw/zinc/67/58/48/180675848.db2.gz DHGGZQSYHBPBIS-UHFFFAOYSA-N 0 0 300.361 4.604 40 30 DJEBRN C=C[C@@](C)(O)CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C ZINC000004082639 181070722 /nfs/dbraw/zinc/07/07/22/181070722.db2.gz XVULBTBTFGYVRC-PRHYDEJPSA-N 0 0 308.506 4.697 40 30 biogenic DJEBRN Cc1nc(N=NCc2c(Cl)cccc2Cl)sc1C ZINC000004697637 181138446 /nfs/dbraw/zinc/13/84/46/181138446.db2.gz ZMMDKPZEVHOVCQ-GIDUJCDVSA-N 0 0 300.214 4.513 40 30 DJEBRN CC(N=Nc1cc(Cl)nc(-c2ccccc2)n1)c1ccccc1 ZINC000004713159 181141060 /nfs/dbraw/zinc/14/10/60/181141060.db2.gz ZOPSTMVURWDMIC-LPYMAVHISA-N 0 0 322.799 4.633 40 30 DJEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cccc(Cl)c1C)C2 ZINC000004811244 181154568 /nfs/dbraw/zinc/15/45/68/181154568.db2.gz YLZFRSPISYLKDS-UGSOOPFHSA-N 0 0 303.833 4.969 40 30 DJEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cc(Cl)ccc1OC)C2 ZINC000004867057 181165682 /nfs/dbraw/zinc/16/56/82/181165682.db2.gz SODWNTMVABSRPI-SGTLLEGYSA-N 0 0 319.832 4.670 40 30 DJEBRN Cc1ccc(-c2csc(N=NCc3ccccc3)n2)c(C)c1 ZINC000004957168 181178667 /nfs/dbraw/zinc/17/86/67/181178667.db2.gz DNNLVNRZQCKVEV-YBFXNURJSA-N 0 0 307.422 4.873 40 30 DJEBRN Cc1cc(NN=Cc2cccc(Cl)c2)c2cccc(C)c2n1 ZINC000005006972 181189933 /nfs/dbraw/zinc/18/99/33/181189933.db2.gz XIFBUINTHXRAJA-RGVLZGJSSA-N 0 0 309.800 4.951 40 30 DJEBRN COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1O ZINC000005248822 181221343 /nfs/dbraw/zinc/22/13/43/181221343.db2.gz IIARCBXHJREYRM-KGENOOAVSA-N 0 0 319.360 4.944 40 30 DJEBRN Clc1ccc(C=NNc2ccc(Br)cc2)cc1 ZINC000005513103 181251821 /nfs/dbraw/zinc/25/18/21/181251821.db2.gz VLRWMIHJKLFNFJ-CXUHLZMHSA-N 0 0 309.594 4.549 40 30 DJEBRN O=C(/C=C/c1cc(F)cc(F)c1)c1ccc(Br)cc1 ZINC000005513229 181251995 /nfs/dbraw/zinc/25/19/95/181251995.db2.gz YXLXIDYHXGTBAU-LZCJLJQNSA-N 0 0 323.136 4.623 40 30 DJEBRN C(=NN=c1[nH]c2ccccc2s1)c1cccc2ccccc12 ZINC000005604981 181263000 /nfs/dbraw/zinc/26/30/00/181263000.db2.gz XNHQMOOJQSXYHW-XDHOZWIPSA-N 0 0 303.390 4.896 40 30 DJEBRN Cc1cccc([N+](=O)[O-])c1/N=C/c1c(O)ccc2ccccc21 ZINC000005755864 181281117 /nfs/dbraw/zinc/28/11/17/181281117.db2.gz XWSZCAUKEYBQFD-YBFXNURJSA-N 0 0 306.321 4.513 40 30 DJEBRN O=C(/C=C/C=C\c1ccccc1)c1ccc(Br)cc1 ZINC000006192778 181318559 /nfs/dbraw/zinc/31/85/59/181318559.db2.gz WCJMWFPTUMNNOI-MVTUOISNSA-N 0 0 313.194 4.901 40 30 DJEBRN O=C(/C=C/c1ccc(Br)cc1)c1cccc(Cl)c1 ZINC000006340564 181332527 /nfs/dbraw/zinc/33/25/27/181332527.db2.gz QUWMXEGITWCFEO-RMKNXTFCSA-N 0 0 321.601 4.999 40 30 DJEBRN COc1cccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)c1 ZINC000006340904 181332102 /nfs/dbraw/zinc/33/21/02/181332102.db2.gz YMJRBOPILVWPJK-VMPITWQZSA-N 0 0 307.176 4.898 40 30 DJEBRN Cc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1C ZINC000006340721 181332131 /nfs/dbraw/zinc/33/21/31/181332131.db2.gz NQQSGJQFSAIBGH-UXBLZVDNSA-N 0 0 315.210 4.962 40 30 DJEBRN COc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1Cl ZINC000006898396 181403255 /nfs/dbraw/zinc/40/32/55/181403255.db2.gz QCSPOJSUAFKXCJ-RMKNXTFCSA-N 0 0 307.176 4.898 40 30 DJEBRN N#Cc1ccc2c(ccn2Cc2ccc(Cl)cc2Cl)c1 ZINC000216945907 201504787 /nfs/dbraw/zinc/50/47/87/201504787.db2.gz NWGSIWKITQJJIY-UHFFFAOYSA-N 0 0 301.176 4.868 40 30 DJEBRN C=CCc1ccccc1OCc1ccccc1Br ZINC000095915502 193449259 /nfs/dbraw/zinc/44/92/59/193449259.db2.gz PSDBALFONPWKQR-UHFFFAOYSA-N 0 0 303.199 4.757 40 30 DJEBRN C=C[C@@](C)(O)CC[C@H]1[C@]2(C)CCCC(C)(C)[C@H]2CC[C@]1(C)O ZINC000007998027 181517023 /nfs/dbraw/zinc/51/70/23/181517023.db2.gz XVULBTBTFGYVRC-LHDHZVESSA-N 0 0 308.506 4.697 40 30 endogenous,in-man DJEBRN CS/C(=N\C#N)SCCCOc1ccc2ccccc2c1 ZINC000015443975 182002308 /nfs/dbraw/zinc/00/23/08/182002308.db2.gz KUOROERPQPUEPT-FBMGVBCBSA-N 0 0 316.451 4.542 40 30 DJEBRN CC(C)(C)c1ccc(-c2nnc(-c3ccccc3C#N)o2)cc1 ZINC000016323297 182040250 /nfs/dbraw/zinc/04/02/50/182040250.db2.gz JATRZZNKVBZHBI-UHFFFAOYSA-N 0 0 303.365 4.573 40 30 DJEBRN COc1ccc(Cl)c(NC=CC(=O)c2ccc(C)cc2C)c1 ZINC000016284708 182038978 /nfs/dbraw/zinc/03/89/78/182038978.db2.gz YFCHZQQJAGCQOD-CMDGGOBGSA-N 0 0 315.800 4.774 40 30 DJEBRN O=C(/C=C/Oc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1 ZINC000016400586 182044273 /nfs/dbraw/zinc/04/42/73/182044273.db2.gz RDTBYLWDYNLHRN-BQYQJAHWSA-N 0 0 311.139 4.908 40 30 DJEBRN CC/C(=C1\C=CC(=O)S1)[C@H](CC)c1ccc(OC(C)=O)cc1 ZINC000016923465 182064143 /nfs/dbraw/zinc/06/41/43/182064143.db2.gz CYZIBHGLFHMMJY-KSPIOAOGSA-N 0 0 316.422 4.599 40 30 in-vivo DJEBRN CCOc1ccc(/N=C/c2cc(Cl)cc(Cl)c2)c(O)c1 ZINC000018088059 182092859 /nfs/dbraw/zinc/09/28/59/182092859.db2.gz DSBSFIMYPHGYDF-GIJQJNRQSA-N 0 0 310.180 4.848 40 30 DJEBRN O=[N+]([O-])c1ccc2c(c1)/C(=N/c1ccccc1)c1ccccc1-2 ZINC000022243300 182314796 /nfs/dbraw/zinc/31/47/96/182314796.db2.gz FKVTUMYUCJDUIW-FMQUCBEESA-N 0 0 300.317 4.744 40 30 DJEBRN N#Cc1ccc(Br)cc1NCc1ccccc1Cl ZINC000039956482 183024457 /nfs/dbraw/zinc/02/44/57/183024457.db2.gz KJTBWLJNYPOEGI-UHFFFAOYSA-N 0 0 321.605 4.586 40 30 DJEBRN O/N=C/c1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 ZINC000041127497 183169726 /nfs/dbraw/zinc/16/97/26/183169726.db2.gz JUFSYNPHHKOTNC-REZTVBANSA-N 0 0 307.136 4.610 40 30 DJEBRN CCCCCCCCCCCCCCCCNC(=O)[C@H](C)O ZINC000104037781 193976544 /nfs/dbraw/zinc/97/65/44/193976544.db2.gz SNUWGZLOWPBEIJ-SFHVURJKSA-N 0 0 313.526 4.965 40 30 DJEBRN CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@@](C)(O)[C@@]4(C)CC[C@@H]32)CC1=O ZINC000118929301 194942513 /nfs/dbraw/zinc/94/25/13/194942513.db2.gz TVTSDURKYARCML-GVQHXQKQSA-N 0 0 316.485 4.515 40 30 DJEBRN O=[N+]([O-])c1ccc2c(c1)Cc1cc(/N=C\c3ccccc3)ccc1-2 ZINC000104391478 256579926 /nfs/dbraw/zinc/57/99/26/256579926.db2.gz UEACXKCPIVGUMT-BKUYFWCQSA-N 0 0 314.344 4.917 40 30 DJEBRN COc1ccc(C(=O)C=CNc2ccc(Cl)cc2Cl)cc1 ZINC000100661921 256564558 /nfs/dbraw/zinc/56/45/58/256564558.db2.gz JNEGLDKZVIITMM-HJWRWDBZSA-N 0 0 322.191 4.811 40 30 DJEBRN O/N=C1/CCCCCC[C@@H]1Sc1nc2ccccc2s1 ZINC000100938982 256567172 /nfs/dbraw/zinc/56/71/72/256567172.db2.gz QQUIGFRUMYQUPD-VMOJBDSFSA-N 0 0 306.456 4.941 40 30 DJEBRN C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CC[C@@H](C)CCO ZINC000247894383 256608670 /nfs/dbraw/zinc/60/86/70/256608670.db2.gz GTIFKCGLBKITLG-GVZBARQTSA-N 0 0 306.490 4.763 40 30 biogenic,in-vitro DJEBRN CCc1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1 ZINC000409229118 257220706 /nfs/dbraw/zinc/22/07/06/257220706.db2.gz JZIOBAVJKYKZQZ-HYARGMPZSA-N 0 0 303.409 4.802 40 30 DJEBRN COc1cc(N2CCCCC2)ccc1/C=N\c1ccccc1F ZINC000409220999 257220739 /nfs/dbraw/zinc/22/07/39/257220739.db2.gz JBPBQKPGNASBOU-STZFKDTASA-N 0 0 312.388 4.575 40 30 DJEBRN O=C(C=CNc1ccc(F)cc1F)c1cccc2ccccc21 ZINC000409180857 257221309 /nfs/dbraw/zinc/22/13/09/257221309.db2.gz SSPHWNWBZINMSJ-ZHACJKMWSA-N 0 0 309.315 4.927 40 30 DJEBRN C=CCc1cc(CNc2ccc(CC)cc2)cc(OCC)c1O ZINC000409116598 257222160 /nfs/dbraw/zinc/22/21/60/257222160.db2.gz JOZXGWOXUKMRKC-UHFFFAOYSA-N 0 0 311.425 4.694 40 30 DJEBRN C#CCOc1c(Cl)cc(CNc2ccccc2)cc1Cl ZINC000409111543 257222216 /nfs/dbraw/zinc/22/22/16/257222216.db2.gz CPFUILSFZCREGX-UHFFFAOYSA-N 0 0 306.192 4.618 40 30 DJEBRN C=CCOc1c(CC=C)cc(CNc2ccccc2)cc1OC ZINC000409119210 257222433 /nfs/dbraw/zinc/22/24/33/257222433.db2.gz SBMPUXRSGYTWFQ-UHFFFAOYSA-N 0 0 309.409 4.601 40 30 DJEBRN C=CCOc1c(Cl)cc(CNc2ccccc2C)cc1OC ZINC000409112330 257222497 /nfs/dbraw/zinc/22/24/97/257222497.db2.gz LFDNASAKKOMRPC-UHFFFAOYSA-N 0 0 317.816 4.834 40 30 DJEBRN C=CCc1cc(CNc2ccc(C)cc2)cc(OC)c1OCC ZINC000409118857 257222569 /nfs/dbraw/zinc/22/25/69/257222569.db2.gz QGNDKAAPVZXELM-UHFFFAOYSA-N 0 0 311.425 4.743 40 30 DJEBRN C=CCSc1nnc(-c2ccc(Cl)cc2)n1CC(C)C ZINC000409104049 257222758 /nfs/dbraw/zinc/22/27/58/257222758.db2.gz CZEPMCPGOVOVNE-UHFFFAOYSA-N 0 0 307.850 4.533 40 30 DJEBRN Cc1cc(O)ccc1NC=CC(=O)c1ccc(Cl)cc1Cl ZINC000409100562 257222770 /nfs/dbraw/zinc/22/27/70/257222770.db2.gz UUTCKTLXJSRSPD-VOTSOKGWSA-N 0 0 322.191 4.816 40 30 DJEBRN C=CCOc1ccc(CNc2ccc(OCC)cc2)cc1Cl ZINC000409110748 257222819 /nfs/dbraw/zinc/22/28/19/257222819.db2.gz GKAGITYASIXKOK-UHFFFAOYSA-N 0 0 317.816 4.916 40 30 DJEBRN Fc1cc(/C=N\c2ccccc2Cl)ccc1N1CCCC1 ZINC000409103630 257222873 /nfs/dbraw/zinc/22/28/73/257222873.db2.gz CTAZIDMBVNNRBJ-NDENLUEZSA-N 0 0 302.780 4.830 40 30 DJEBRN CCOc1cccc(/N=C\c2ccc(N3CCCCC3)cc2)c1 ZINC000408959721 257225184 /nfs/dbraw/zinc/22/51/84/257225184.db2.gz DRKYTMXUYXIMRM-PGMHBOJBSA-N 0 0 308.425 4.826 40 30 DJEBRN Cc1cc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)ccc1F ZINC000408951415 257225357 /nfs/dbraw/zinc/22/53/57/257225357.db2.gz JDVIIAJZUACMEW-HYARGMPZSA-N 0 0 321.399 4.741 40 30 DJEBRN COc1ccc(-n2cccc2/C=N/c2cccc(Cl)c2)cc1 ZINC000408953930 257225482 /nfs/dbraw/zinc/22/54/82/257225482.db2.gz QRMMDKZRIZHLKU-DEDYPNTBSA-N 0 0 310.784 4.890 40 30 DJEBRN Cc1cc(/C=N\c2ccc(F)cc2F)ccc1N1CCCC1 ZINC000408846717 257226112 /nfs/dbraw/zinc/22/61/12/257226112.db2.gz KRJCQMZLHXRAAM-MTJSOVHGSA-N 0 0 300.352 4.624 40 30 DJEBRN COc1ccc(-n2cccc2/C=N\c2cc(C)ccc2C)cc1 ZINC000408848638 257226277 /nfs/dbraw/zinc/22/62/77/257226277.db2.gz RMGQYSRGZBGTSE-STZFKDTASA-N 0 0 304.393 4.853 40 30 DJEBRN CCOc1cccc(/N=C\c2cccn2-c2ccc(OC)cc2)c1 ZINC000408852865 257226388 /nfs/dbraw/zinc/22/63/88/257226388.db2.gz WPCGUJJBDZLGPO-QNGOZBTKSA-N 0 0 320.392 4.635 40 30 DJEBRN Cc1ccc(C)n1-c1ccc(/N=C\c2cc(C)n(C)c2C)cc1 ZINC000408768940 257226643 /nfs/dbraw/zinc/22/66/43/257226643.db2.gz MMTFHJCPKJAXPR-BKUYFWCQSA-N 0 0 305.425 4.800 40 30 DJEBRN Fc1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)cc1 ZINC000408722608 257227642 /nfs/dbraw/zinc/22/76/42/257227642.db2.gz MAVJWBUKEYINEB-RGVLZGJSSA-N 0 0 308.381 4.798 40 30 DJEBRN C#CCOc1ccc(CNc2ccc(Cl)cc2Cl)cc1 ZINC000408607367 257229081 /nfs/dbraw/zinc/22/90/81/257229081.db2.gz LIAOOPAWMCHCOS-UHFFFAOYSA-N 0 0 306.192 4.618 40 30 DJEBRN CCC(C)(C)[C@H]1CCC(=O)C(=CNc2ccc([N+](=O)[O-])cc2)C1 ZINC000408562705 257229619 /nfs/dbraw/zinc/22/96/19/257229619.db2.gz AIXYCEAGMUJXGD-FNDVETGQSA-N 0 0 316.401 4.696 40 30 DJEBRN C=CCOc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 ZINC000008554739 333010435 /nfs/dbraw/zinc/01/04/35/333010435.db2.gz CEDIESGXJASOSC-KPKJPENVSA-N 0 0 313.784 4.557 40 30 DJEBRN C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000299817248 334258393 /nfs/dbraw/zinc/25/83/93/334258393.db2.gz OZDYENBGCZIXOP-ZYWZIWGGSA-N 0 0 319.489 4.610 40 30 in-vitro DJEBRN C/C=C1\C(=O)C[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000584567025 337362454 /nfs/dbraw/zinc/36/24/54/337362454.db2.gz WDXRGPWQVHZTQJ-RHHNQTRPSA-N 0 0 312.453 4.644 40 30 DJEBRN Cc1ccc(C(=O)/C=C/Sc2nc3ccccc3o2)c(C)c1 ZINC000006826476 526014439 /nfs/dbraw/zinc/01/44/39/526014439.db2.gz PWKIAUIAPWFLDN-MDZDMXLPSA-N 0 0 309.390 4.933 40 30 DJEBRN N#C[C@@H](NC1CCCCC1)c1ccccc1OCc1ccccc1 ZINC000016848722 526496234 /nfs/dbraw/zinc/49/62/34/526496234.db2.gz AXHKPQXIABWXND-HXUWFJFHSA-N 0 0 320.436 4.753 40 30 DJEBRN O=C(N=C(Nc1ccccc1)c1ccccc1)NC1CCCCC1 ZINC000026504980 527661324 /nfs/dbraw/zinc/66/13/24/527661324.db2.gz KHLDECFZHNVICM-UHFFFAOYSA-N 0 0 321.424 4.588 40 30 DJEBRN FC(F)(F)c1cccc(C=NNc2nc3ccccc3s2)c1 ZINC000031939364 527685226 /nfs/dbraw/zinc/68/52/26/527685226.db2.gz JAOMJTAYZBGQHR-OCKHKDLRSA-N 0 0 321.327 4.761 40 30 DJEBRN COc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1OC ZINC000008367837 563922221 /nfs/dbraw/zinc/92/22/21/563922221.db2.gz QQTRRAFYDHJNHK-VXLYETTFSA-N 0 0 303.789 4.725 40 30 DJEBRN Cc1cc(/C=N/c2cccc(O)c2)c(C)n1-c1ccc(F)cc1 ZINC000000566599 563267335 /nfs/dbraw/zinc/26/73/35/563267335.db2.gz QDCVYASERPAYPH-CIAFOILYSA-N 0 0 308.356 4.689 40 30 DJEBRN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC(=O)c1ccccc1Cl)C2 ZINC000001448372 563284145 /nfs/dbraw/zinc/28/41/45/563284145.db2.gz OFJVNIDVSIVLTK-NRWCZATHSA-N 0 0 305.805 4.699 40 30 DJEBRN Oc1ccccc1/C=N/c1ccc(-c2nc3ccccc3o2)cc1 ZINC000001659387 563289361 /nfs/dbraw/zinc/28/93/61/563289361.db2.gz BLRDLZYIAXSNNZ-FYJGNVAPSA-N 0 0 314.344 4.951 40 30 DJEBRN Clc1c(Cl)c(Cl)c(OC[C@H]2CO2)c(Cl)c1Cl ZINC000001670155 563290009 /nfs/dbraw/zinc/29/00/09/563290009.db2.gz PFDCHZHXWKDTRX-GSVOUGTGSA-N 0 0 322.402 4.731 40 30 DJEBRN CC1(C)C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 ZINC000001762847 563295353 /nfs/dbraw/zinc/29/53/53/563295353.db2.gz NZLQBFFYNIFCHF-KAMYIIQDSA-N 0 0 307.349 4.542 40 30 DJEBRN Cc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(F)cc1 ZINC000006545711 563332233 /nfs/dbraw/zinc/33/22/33/563332233.db2.gz ONBJNGCCKHAORE-CIAFOILYSA-N 0 0 300.352 4.624 40 30 DJEBRN Clc1cccc(/C=N/NCc2c(Cl)cccc2Cl)c1 ZINC000009195726 563352246 /nfs/dbraw/zinc/35/22/46/563352246.db2.gz COQGKDYMMCOEDB-QGMBQPNBSA-N 0 0 313.615 4.771 40 30 DJEBRN Cc1ccc(C=Nc2ccc3[nH]c(-c4ccccc4)nc3c2)o1 ZINC000013233532 563380114 /nfs/dbraw/zinc/38/01/14/563380114.db2.gz WIALURJOLAZUAH-UDWIEESQSA-N 0 0 301.349 4.882 40 30 DJEBRN CC(C)=C1C(=O)C[C@@]2(C)C[C@@H]3O[C@]3(C)CC/C=C(/C)CC[C@@H]12 ZINC000038192932 563460227 /nfs/dbraw/zinc/46/02/27/563460227.db2.gz WIQJIYQQVYRKPQ-IZCOMYNVSA-N 0 0 302.458 4.986 40 30 DJEBRN CCn1c2ccccc2nc1/N=C(\C)c1cc(Cl)ccc1O ZINC000101029687 563460759 /nfs/dbraw/zinc/46/07/59/563460759.db2.gz GRMRHSYCHBRRNJ-YBFXNURJSA-N 0 0 313.788 4.556 40 30 DJEBRN C[C@@H]1CCc2nc(Cl)c(C#N)c(-c3ccccc3F)c2C1 ZINC000096511107 563486450 /nfs/dbraw/zinc/48/64/50/563486450.db2.gz JHYUPLOTZBYXSI-SNVBAGLBSA-N 0 0 300.764 4.538 40 30 DJEBRN Cc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N=C3C)C2)s1 ZINC000095117787 563529148 /nfs/dbraw/zinc/52/91/48/563529148.db2.gz KJMVUXXKIGSGQK-ZDUSSCGKSA-N 0 0 322.433 4.975 40 30 DJEBRN C=CCOc1ccc(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1 ZINC000223474348 563542289 /nfs/dbraw/zinc/54/22/89/563542289.db2.gz RXHCHPSKMKKHOM-QGZVFWFLSA-N 0 0 323.436 4.668 40 30 DJEBRN Cc1cccnc1NC=CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000100245604 563548662 /nfs/dbraw/zinc/54/86/62/563548662.db2.gz SFLGWRVSSPGEHO-FYWRMAATSA-N 0 0 314.388 4.866 40 30 DJEBRN CCCCCCCCCN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100296661 563549001 /nfs/dbraw/zinc/54/90/01/563549001.db2.gz STBNOHBRCCXRIK-LFIBNONCSA-N 0 0 322.365 4.651 40 30 DJEBRN CC(=O)[C@H]1CC[C@H]2[C@H]3[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000100490749 563551021 /nfs/dbraw/zinc/55/10/21/563551021.db2.gz NNJAFVSACXMXSE-WMGZMDSXSA-N 0 0 314.469 4.579 40 30 DJEBRN CCCCCCCCCCCC(=O)N(CCC#N)CCC#N ZINC000100934580 563554765 /nfs/dbraw/zinc/55/47/65/563554765.db2.gz JCYXSXBAIPQIQW-UHFFFAOYSA-N 0 0 305.466 4.563 40 30 DJEBRN CCCCCCCCP(=O)(N1C[C@@H]1CC)N1C[C@@H]1CC ZINC000104385473 563564321 /nfs/dbraw/zinc/56/43/21/563564321.db2.gz OTYYVCQRIOKLHT-ACVRPFEBSA-N 0 0 300.427 4.728 40 30 DJEBRN C/C=C1/C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000257593752 563570265 /nfs/dbraw/zinc/57/02/65/563570265.db2.gz WDXRGPWQVHZTQJ-VYCCZORKSA-N 0 0 312.453 4.644 40 30 biogenic,in-vitro DJEBRN C[C@@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000118924638 563593448 /nfs/dbraw/zinc/59/34/48/563593448.db2.gz VIOHBAKRYSSFFE-MCJRFYRHSA-N 0 0 316.485 4.515 40 30 DJEBRN CCCOc1ccc(/C=N/c2ccccc2)cc1Br ZINC000006941755 563595141 /nfs/dbraw/zinc/59/51/41/563595141.db2.gz QFEIECMLOXLBMY-LDADJPATSA-N 0 0 318.214 4.989 40 30 DJEBRN C=CCOc1ccc(CNc2ccccc2Cl)cc1OCC ZINC000006961133 563596439 /nfs/dbraw/zinc/59/64/39/563596439.db2.gz IMYGDOZMTOSFJE-UHFFFAOYSA-N 0 0 317.816 4.916 40 30 DJEBRN CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1O ZINC000006958826 563596455 /nfs/dbraw/zinc/59/64/55/563596455.db2.gz RNPFVNTZRAXJHV-VXLYETTFSA-N 0 0 303.789 4.812 40 30 DJEBRN O=C(Nc1ccccc1Cl)O/N=C/c1ccccc1Cl ZINC000000315484 563607667 /nfs/dbraw/zinc/60/76/67/563607667.db2.gz RAANLPCWJVHKPH-RQZCQDPDSA-N 0 0 309.152 4.576 40 30 DJEBRN COc1ccc(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000000359822 563608260 /nfs/dbraw/zinc/60/82/60/563608260.db2.gz CJXGEDVGBKTMLK-XDHOZWIPSA-N 0 0 322.320 4.614 40 30 DJEBRN CC1(C)CC2=C(C(=O)C1)[C@@H](c1ccccc1)N(c1ccccc1)O2 ZINC000003136110 563625555 /nfs/dbraw/zinc/62/55/55/563625555.db2.gz JPDYKMKLSANVKO-HXUWFJFHSA-N 0 0 319.404 4.823 40 30 DJEBRN Cc1cc(/C=N/c2ccccc2)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000100116866 563628637 /nfs/dbraw/zinc/62/86/37/563628637.db2.gz ISAPOYFJRLTLSW-DEDYPNTBSA-N 0 0 319.364 4.753 40 30 DJEBRN N#Cc1c(/N=C\c2nc3ccccc3[nH]2)sc2c1CCCCC2 ZINC000100728022 563632609 /nfs/dbraw/zinc/63/26/09/563632609.db2.gz XUOAPENRLKBHPP-JAIQZWGSSA-N 0 0 320.421 4.516 40 30 DJEBRN C=C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118915180 563689736 /nfs/dbraw/zinc/68/97/36/563689736.db2.gz CKYVWTCPDMRECD-DGWDJNBYSA-N 0 0 316.485 4.515 40 30 DJEBRN COc1ccc2c(c1)CCc1sc(/N=C/c3ccccc3)nc1-2 ZINC000059459283 563770727 /nfs/dbraw/zinc/77/07/27/563770727.db2.gz AOAPEHOIGJDBBJ-UDWIEESQSA-N 0 0 320.417 4.668 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000008073585 563834449 /nfs/dbraw/zinc/83/44/49/563834449.db2.gz RBIILJSNIIYXDZ-UHFFFAOYSA-N 0 0 322.191 4.811 40 30 DJEBRN C=C(C)COc1cccc(C(=O)Nc2c(C)cccc2CC)c1 ZINC000008570680 563835172 /nfs/dbraw/zinc/83/51/72/563835172.db2.gz AYCXXQACOCFONK-UHFFFAOYSA-N 0 0 309.409 4.765 40 30 DJEBRN C=CCn1c(-c2ccccc2)csc1=Nc1ccccc1C ZINC000001466378 563841360 /nfs/dbraw/zinc/84/13/60/563841360.db2.gz ICLPKQVEHJPZRP-UHFFFAOYSA-O 0 0 307.442 4.941 40 30 DJEBRN C=CC[C@H](C)C(=O)CCC(=O)c1ccc2cc(OC)ccc2c1 ZINC000001600041 563841991 /nfs/dbraw/zinc/84/19/91/563841991.db2.gz ULPFJFLMACWKOT-AWEZNQCLSA-N 0 0 310.393 4.593 40 30 DJEBRN C=CCSc1ccccc1C(=O)N[C@@H]1CCCc2ccccc21 ZINC000219814799 563869200 /nfs/dbraw/zinc/86/92/00/563869200.db2.gz KKUGYWDJHJKURV-GOSISDBHSA-N 0 0 323.461 4.772 40 30 DJEBRN N#Cc1sc2nc(-c3ccc(Cl)cc3Cl)ccc2c1N ZINC000016385156 563870300 /nfs/dbraw/zinc/87/03/00/563870300.db2.gz DUBOYOWRZFZLLO-UHFFFAOYSA-N 0 0 320.204 4.724 40 30 DJEBRN C=CCOC(=O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000226258102 563913231 /nfs/dbraw/zinc/91/32/31/563913231.db2.gz XZMBTZKJXOCOCM-VQHVLOKHSA-N 0 0 322.282 4.708 40 30 DJEBRN CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1O ZINC000006958851 563921821 /nfs/dbraw/zinc/92/18/21/563921821.db2.gz QRXLDLUCQGWOLE-VXLYETTFSA-N 0 0 303.789 4.812 40 30 DJEBRN COc1ccc2ccccc2c1/C=N/NCc1ccc(Cl)cc1 ZINC000010118883 563922629 /nfs/dbraw/zinc/92/26/29/563922629.db2.gz PHDRYBIPMADCBC-LPYMAVHISA-N 0 0 324.811 4.626 40 30 DJEBRN CC(C)c1ccc(-c2cc(-c3ccccc3)nc(N)c2C#N)cc1 ZINC000033458864 563922969 /nfs/dbraw/zinc/92/29/69/563922969.db2.gz BWQLZTJBNZWCBN-UHFFFAOYSA-N 0 0 313.404 4.993 40 30 DJEBRN CCCCC(=O)Nc1cccc(/N=C/c2cccc(C)c2O)c1 ZINC000006396837 563924437 /nfs/dbraw/zinc/92/44/37/563924437.db2.gz DQXIYNSTXHFUMU-DEDYPNTBSA-N 0 0 310.397 4.580 40 30 DJEBRN O=C(C=CNc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 ZINC000006527957 563924469 /nfs/dbraw/zinc/92/44/69/563924469.db2.gz UGWLAWDBVCSJRU-BQYQJAHWSA-N 0 0 310.155 4.941 40 30 DJEBRN CCCCCCCCNC(=O)Nc1nc2ccccc2s1 ZINC000106681592 563924699 /nfs/dbraw/zinc/92/46/99/563924699.db2.gz OHDYKZBJCZTDGZ-UHFFFAOYSA-N 0 0 305.447 4.778 40 30 DJEBRN C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)O1 ZINC000257454874 563925007 /nfs/dbraw/zinc/92/50/07/563925007.db2.gz JJZSRKRSWWPWCJ-ZZLHTRIOSA-N 0 0 306.490 4.714 40 30 biogenic,in-vitro DJEBRN Cc1cc(OC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1C#N ZINC000006922128 563927327 /nfs/dbraw/zinc/92/73/27/563927327.db2.gz LBUSOZWUEPQYTO-UHFFFAOYSA-N 0 0 321.163 4.784 40 30 DJEBRN CC(C)c1ccc([C@@H]2O[C@@]23CSc2ccccc2C3=O)cc1 ZINC000008782810 563927437 /nfs/dbraw/zinc/92/74/37/563927437.db2.gz QFXYQNNHLVYFHQ-RBUKOAKNSA-N 0 0 310.418 4.609 40 30 DJEBRN N#Cc1cc(N)ccc1Nc1ccccc1Oc1ccccc1 ZINC000225498782 563928839 /nfs/dbraw/zinc/92/88/39/563928839.db2.gz SDNOKMCPKWYGOR-UHFFFAOYSA-N 0 0 301.349 4.676 40 30 DJEBRN CCCCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F ZINC000002510183 563936549 /nfs/dbraw/zinc/93/65/49/563936549.db2.gz HGHDCSVNNUJOIL-UHFFFAOYSA-N 0 0 324.289 4.786 40 30 DJEBRN CC[C@H](C)n1c(C#N)cc(N)c1Sc1ccc(Cl)cc1 ZINC000225888817 563939215 /nfs/dbraw/zinc/93/92/15/563939215.db2.gz NHYWKMNKCGZFOW-JTQLQIEISA-N 0 0 305.834 4.718 40 30 DJEBRN O=C(/C=C/OC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000002573737 563939339 /nfs/dbraw/zinc/93/93/39/563939339.db2.gz IGHNONWIOJLLON-CMDGGOBGSA-N 0 0 321.159 4.547 40 30 DJEBRN CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000238924247 568416811 /nfs/dbraw/zinc/41/68/11/568416811.db2.gz RJKFOVLPORLFTN-OWQNAKTJSA-N 0 0 314.469 4.724 40 30 DJEBRN N#CCCCCCOc1ccc(Cl)cc1Br ZINC000095738560 185383795 /nfs/dbraw/zinc/38/37/95/185383795.db2.gz XQTYNDDGKFBYNC-UHFFFAOYSA-N 0 0 302.599 4.565 40 30 DJEBRN N#Cc1cc(N)c(Oc2cccc(Cl)c2)n1C1CCCC1 ZINC000225881708 201758787 /nfs/dbraw/zinc/75/87/87/201758787.db2.gz DAISHUGYSJUVDQ-UHFFFAOYSA-N 0 0 301.777 4.503 40 30 DJEBRN CC(C)(C)C1CCC2(CC1)[C@@H](C#N)[C@@]2(C#N)C(=O)c1ccccc1 ZINC000000125939 180701183 /nfs/dbraw/zinc/70/11/83/180701183.db2.gz KUARLEDXBILAQF-YPTYLKSTSA-N 0 0 320.436 4.755 40 30 DJEBRN C=CCn1cc(/C=N/c2oc(C)c(C)c2C#N)c2ccccc21 ZINC000000561453 180822122 /nfs/dbraw/zinc/82/21/22/180822122.db2.gz DHRBWLSZEFXFBZ-SRZZPIQSSA-N 0 0 303.365 4.659 40 30 DJEBRN CC1(C)CC2=C(C(=O)C1)[C@H](c1ccccc1)N(c1ccccc1)O2 ZINC000003136111 180984771 /nfs/dbraw/zinc/98/47/71/180984771.db2.gz JPDYKMKLSANVKO-FQEVSTJZSA-N 0 0 319.404 4.823 40 30 DJEBRN Cc1ccc(Cl)c(NC=C2C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)c1 ZINC000004087957 181071355 /nfs/dbraw/zinc/07/13/55/181071355.db2.gz HLXSUDISYCTUTM-HNJBDOAZSA-N 0 0 303.833 4.969 40 30 DJEBRN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)CO)[C@H]1CCc1ccoc1 ZINC000004064009 181068970 /nfs/dbraw/zinc/06/89/70/181068970.db2.gz FZOWADKCRJKMDU-VNTMZGSJSA-N 0 0 302.458 4.983 40 30 biogenic DJEBRN C[C@H](N[C@H](C#N)CC12CC3CC(CC(C3)C1)C2)c1ccccc1 ZINC000073332332 191305258 /nfs/dbraw/zinc/30/52/58/191305258.db2.gz ZFTNCQDAADYNFW-UJFHANGKSA-N 0 0 308.469 4.836 40 30 DJEBRN CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]32)CC1=O ZINC000004775250 181150673 /nfs/dbraw/zinc/15/06/73/181150673.db2.gz TVTSDURKYARCML-IYRCEVNGSA-N 0 0 316.485 4.515 40 30 in-vitro DJEBRN CC(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000005384152 181237304 /nfs/dbraw/zinc/23/73/04/181237304.db2.gz RHMWEUQYUAMKJN-LBPRGKRZSA-N 0 0 318.486 4.755 40 30 DJEBRN Cc1cc(Br)cc(/C=N/c2ccccc2C)c1O ZINC000005548989 181256107 /nfs/dbraw/zinc/25/61/07/181256107.db2.gz NZYMHXULAYRUAN-RQZCQDPDSA-N 0 0 304.187 4.522 40 30 DJEBRN CC(=CCc1ccccc1)N=Nc1c(F)c(F)cc(F)c1F ZINC000005621265 181264600 /nfs/dbraw/zinc/26/46/00/181264600.db2.gz UHRCAVQVTKNZKK-DUNXGEAOSA-N 0 0 308.278 4.744 40 30 DJEBRN Cc1cccc(C)c1NC(=S)N/N=C1\C[C@@H](C)CC(C)(C)C1 ZINC000005692950 181273515 /nfs/dbraw/zinc/27/35/15/181273515.db2.gz NXNPCUSZAZQUBR-FTRNENOISA-N 0 0 317.502 4.792 40 30 DJEBRN O=C1c2ccccc2S/C1=C/c1cc2ccccc2cc1O ZINC000005777811 181282993 /nfs/dbraw/zinc/28/29/93/181282993.db2.gz MUFLNTKXVOVGNE-WOJGMQOQSA-N 0 0 304.370 4.875 40 30 DJEBRN Cc1cc(Br)cc(/C=N/c2c(C)cccc2C)c1O ZINC000006207453 181318830 /nfs/dbraw/zinc/31/88/30/181318830.db2.gz UGAUTXSHENQLNM-GIJQJNRQSA-N 0 0 318.214 4.831 40 30 DJEBRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cc(Cl)ccc1Cl ZINC000006340876 181332329 /nfs/dbraw/zinc/33/23/29/181332329.db2.gz WIEUJDLLMCHXQJ-QPJJXVBHSA-N 0 0 322.147 4.798 40 30 DJEBRN COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000006340891 181332489 /nfs/dbraw/zinc/33/24/89/181332489.db2.gz LANMHTOKTLATGF-RUDMXATFSA-N 0 0 307.176 4.898 40 30 DJEBRN Cc1cc(Cl)c(O)c(/C=N/C23CC4CC(CC(C4)C2)C3)c1 ZINC000006500590 181346306 /nfs/dbraw/zinc/34/63/06/181346306.db2.gz UEEGSXYCLVUWHT-KEBDBYFISA-N 0 0 303.833 4.742 40 30 DJEBRN CCCCCCCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000094781541 193398181 /nfs/dbraw/zinc/39/81/81/193398181.db2.gz BYRYGMMXYZREHY-UHFFFAOYSA-N 0 0 301.474 4.828 40 30 DJEBRN Clc1ccc(/C=N/OCc2ccc(Br)cc2)cc1 ZINC000009324277 181614907 /nfs/dbraw/zinc/61/49/07/181614907.db2.gz HKLHHAIMVQWFOO-RQZCQDPDSA-N 0 0 324.605 4.653 40 30 DJEBRN O=C(/C=C/c1c(F)cccc1F)/C=C/c1c(F)cccc1F ZINC000016384090 182043299 /nfs/dbraw/zinc/04/32/99/182043299.db2.gz JKUNVQJUDRHENU-FIFLTTCUSA-N 0 0 306.258 4.539 40 30 DJEBRN CCOc1cc(/C=N\c2cc(C(C)C)c(O)cc2C)ccc1O ZINC000017288810 182081094 /nfs/dbraw/zinc/08/10/94/182081094.db2.gz VQJGIOJWWHAHJV-JAIQZWGSSA-N 0 0 313.397 4.679 40 30 DJEBRN Brc1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1 ZINC000017920854 182087986 /nfs/dbraw/zinc/08/79/86/182087986.db2.gz BAAWRWNWFZIBDZ-YBFXNURJSA-N 0 0 318.258 4.837 40 30 DJEBRN CCOc1ccc(/N=C/c2ccc(Cl)c(Cl)c2)c(O)c1 ZINC000018205351 182098690 /nfs/dbraw/zinc/09/86/90/182098690.db2.gz AUISBXAVZZRMPC-GIJQJNRQSA-N 0 0 310.180 4.848 40 30 DJEBRN CC(=O)Nc1ccc2c(c1)/C(=N/c1ccccc1)c1ccccc1-2 ZINC000022243305 182315132 /nfs/dbraw/zinc/31/51/32/182315132.db2.gz JZPBHVHOUJWMJW-XTQSDGFTSA-N 0 0 312.372 4.795 40 30 DJEBRN C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@H]12 ZINC000034962062 182746148 /nfs/dbraw/zinc/74/61/48/182746148.db2.gz IVFYLRMMHVYGJH-WPVHNYFVSA-N 0 0 316.485 4.515 40 30 DJEBRN N#Cc1ccc(OCc2cccc(Br)c2)c(Cl)c1 ZINC000042210736 183242890 /nfs/dbraw/zinc/24/28/90/183242890.db2.gz BBBANNFABYBILD-UHFFFAOYSA-N 0 0 322.589 4.553 40 30 DJEBRN CCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)OC ZINC000101673564 256570364 /nfs/dbraw/zinc/57/03/64/256570364.db2.gz FROPKIIJPCUKIO-KRWDZBQOSA-N 0 0 314.466 4.792 40 30 DJEBRN CCOc1ccc(/N=C/c2ccc(OCC)c(OCC)c2)cc1 ZINC000103948928 256577795 /nfs/dbraw/zinc/57/77/95/256577795.db2.gz VFVIXQMIMOKGGC-XSFVSMFZSA-N 0 0 313.397 4.633 40 30 DJEBRN N#Cc1ccccc1NC(=O)c1cccc2c(Cl)cccc12 ZINC000009141784 257218018 /nfs/dbraw/zinc/21/80/18/257218018.db2.gz FOEKCAKAKSYINO-UHFFFAOYSA-N 0 0 306.752 4.617 40 30 DJEBRN CCCOc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1 ZINC000409336597 257220311 /nfs/dbraw/zinc/22/03/11/257220311.db2.gz QEJCFXACYVKKFM-QGZVFWFLSA-N 0 0 321.420 4.918 40 30 DJEBRN C=CCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1OC ZINC000409210523 257220904 /nfs/dbraw/zinc/22/09/04/257220904.db2.gz KQMIAWLUGBXKGY-UDWIEESQSA-N 0 0 315.800 4.972 40 30 DJEBRN COc1ccc(C)cc1NC=CC(=O)c1cccc2ccccc21 ZINC000409180437 257221006 /nfs/dbraw/zinc/22/10/06/257221006.db2.gz SRYKKUHYDKOQOB-OUKQBFOZSA-N 0 0 317.388 4.965 40 30 DJEBRN O=C(C=CNc1ccc(F)c(F)c1)c1cccc2ccccc21 ZINC000409178054 257221032 /nfs/dbraw/zinc/22/10/32/257221032.db2.gz KHYUHVVZEVAKNP-ZHACJKMWSA-N 0 0 309.315 4.927 40 30 DJEBRN Cc1ccc(NC=CC(=O)c2cccc3ccccc32)c(O)c1 ZINC000409177516 257221452 /nfs/dbraw/zinc/22/14/52/257221452.db2.gz GITRKTAEHVQHQE-VAWYXSNFSA-N 0 0 303.361 4.662 40 30 DJEBRN N#CCOc1ccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)cc1 ZINC000409159049 257221618 /nfs/dbraw/zinc/22/16/18/257221618.db2.gz YUPRBWOOAMCITI-FCEWJHQRSA-N 0 0 320.367 4.555 40 30 DJEBRN C#CCOc1ccc(Cl)cc1CNc1cccc(Cl)c1C ZINC000409117796 257222077 /nfs/dbraw/zinc/22/20/77/257222077.db2.gz NDLFZVIUDBEQHC-UHFFFAOYSA-N 0 0 320.219 4.926 40 30 DJEBRN C#CCOc1c(Cl)cc(Cl)cc1CNc1ccccc1 ZINC000409119173 257222186 /nfs/dbraw/zinc/22/21/86/257222186.db2.gz RDDMZCXGYKPHSC-UHFFFAOYSA-N 0 0 306.192 4.618 40 30 DJEBRN C=CCOc1ccc(CNc2ccccc2)cc1Br ZINC000409115583 257222282 /nfs/dbraw/zinc/22/22/82/257222282.db2.gz JPNNJUUWPSBGHJ-UHFFFAOYSA-N 0 0 318.214 4.626 40 30 DJEBRN C#CCOc1c(Cl)cc(CNc2cccc(C)c2)cc1Cl ZINC000409114997 257222385 /nfs/dbraw/zinc/22/23/85/257222385.db2.gz JJXUHTWERIBCHP-UHFFFAOYSA-N 0 0 320.219 4.926 40 30 DJEBRN C=CCOc1ccc(CNc2cc(C)ccc2C)cc1OCC ZINC000409113498 257222430 /nfs/dbraw/zinc/22/24/30/257222430.db2.gz GLBLQTOBGPYWJQ-UHFFFAOYSA-N 0 0 311.425 4.879 40 30 DJEBRN C=CCc1cc(CNc2cccc(Cl)c2C)cc(OC)c1O ZINC000409118738 257222562 /nfs/dbraw/zinc/22/25/62/257222562.db2.gz PZICWWRGWSYQFN-UHFFFAOYSA-N 0 0 317.816 4.703 40 30 DJEBRN CC(=O)c1ccc(N=Cc2ccc(-c3ccc(C#N)cc3)o2)cc1 ZINC000409018117 257224043 /nfs/dbraw/zinc/22/40/43/257224043.db2.gz RINFBDCRIRFFFC-LPYMAVHISA-N 0 0 314.344 4.771 40 30 DJEBRN O/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1 ZINC000409044307 257224237 /nfs/dbraw/zinc/22/42/37/257224237.db2.gz BTNJTUCNEGNDLN-CNHKJKLMSA-N 0 0 314.143 4.520 40 30 DJEBRN CC[C@@H](C)Oc1ccc(/C=N/c2ccc(O)cc2)cc1Cl ZINC000409009972 257225002 /nfs/dbraw/zinc/22/50/02/257225002.db2.gz ARULAKLKIBCFLP-ZGXHQARYSA-N 0 0 303.789 4.974 40 30 DJEBRN C=CCc1cc(/C=N/c2ccc(F)c(C)c2)cc(OCC)c1O ZINC000408853837 257225872 /nfs/dbraw/zinc/22/58/72/257225872.db2.gz YCFFHDBZZJWZAI-CIAFOILYSA-N 0 0 313.372 4.718 40 30 DJEBRN C=CCc1cc(/C=N/c2ccccc2CC)cc(OCC)c1O ZINC000408851047 257226154 /nfs/dbraw/zinc/22/61/54/257226154.db2.gz VBWFFJJQOHKTEI-KGENOOAVSA-N 0 0 309.409 4.832 40 30 DJEBRN Cc1cc(/C=N/c2cccnc2)c(C)n1-c1cccc(Cl)c1 ZINC000408763519 257226449 /nfs/dbraw/zinc/22/64/49/257226449.db2.gz PHVGQFAUBOUATR-SRZZPIQSSA-N 0 0 309.800 4.893 40 30 DJEBRN COc1ccc(/N=C/c2cc(C)n(-c3ccc(C)cc3)c2C)cn1 ZINC000408738967 257227279 /nfs/dbraw/zinc/22/72/79/257227279.db2.gz QQWJGNWGYYUCNP-CIAFOILYSA-N 0 0 319.408 4.557 40 30 DJEBRN COc1ccccc1/C=N/c1nc2c(s1)-c1ccccc1CC2 ZINC000408723644 257228063 /nfs/dbraw/zinc/22/80/63/257228063.db2.gz YTWXFZZWBYZZNR-UDWIEESQSA-N 0 0 320.417 4.668 40 30 DJEBRN CCC(C)(C)[C@H]1CCC(=O)C(=CNc2cccc([N+](=O)[O-])c2)C1 ZINC000408563572 257229542 /nfs/dbraw/zinc/22/95/42/257229542.db2.gz OHKXSQQIAUYWDU-FNDVETGQSA-N 0 0 316.401 4.696 40 30 DJEBRN CCC(C)(C)[C@H]1CCC(=O)C(=CNc2ccc(C)cc2O)C1 ZINC000408562704 257229646 /nfs/dbraw/zinc/22/96/46/257229646.db2.gz AGJILZRHPLJASE-ZQHYZAEZSA-N 0 0 301.430 4.802 40 30 DJEBRN CCC(C)(C)[C@H]1CCC(=O)C(=CNc2ccccc2OC)C1 ZINC000408563224 257229838 /nfs/dbraw/zinc/22/98/38/257229838.db2.gz JRSCICJEUKXPKR-BUYIWHAFSA-N 0 0 301.430 4.796 40 30 DJEBRN C=C[C@]1(C)CC[C@H]2[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@]2(C)O1 ZINC000142744468 257215036 /nfs/dbraw/zinc/21/50/36/257215036.db2.gz JJZSRKRSWWPWCJ-UXESJPJBSA-N 0 0 306.490 4.714 40 30 biogenic,in-vitro DJEBRN CC(=O)[C@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C ZINC000256437642 262515968 /nfs/dbraw/zinc/51/59/68/262515968.db2.gz JWAHBTQSSMYISL-WOZUAGRISA-N 0 0 312.453 4.788 40 30 DJEBRN C=CCSc1nnc(-c2ccccc2)n1-c1cccc(C)c1 ZINC000255928501 331822124 /nfs/dbraw/zinc/82/21/24/331822124.db2.gz WTKLHGDIFUDZMP-UHFFFAOYSA-N 0 0 307.422 4.521 40 30 DJEBRN C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C ZINC000030729269 336395922 /nfs/dbraw/zinc/39/59/22/336395922.db2.gz DNZAUZMYWADSJC-OGNRNXDYSA-N 0 0 300.486 4.784 40 30 in-vitro DJEBRN CCCCCCC/C=C/C=C/C(=O)NCCc1ccc(O)cc1 ZINC000067910798 519961834 /nfs/dbraw/zinc/96/18/34/519961834.db2.gz VVRNYAJXAUQHEN-BNFZFUHLSA-N 0 0 315.457 4.524 40 30 biogenic,in-vitro DJEBRN COc1ccc(/C=N/OCc2c(Cl)cccc2Cl)cc1 ZINC000024522683 523453441 /nfs/dbraw/zinc/45/34/41/523453441.db2.gz QQMPBBKVBOBMMZ-GIJQJNRQSA-N 0 0 310.180 4.553 40 30 DJEBRN COc1ccc(/C(C)=N/NCc2c(Cl)cccc2Cl)cc1 ZINC000013586059 563383321 /nfs/dbraw/zinc/38/33/21/563383321.db2.gz UVDRQGPARSTRPD-RGVLZGJSSA-N 0 0 323.223 4.516 40 30 DJEBRN CC(C)(C)N(OC(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000001869989 563297198 /nfs/dbraw/zinc/29/71/98/563297198.db2.gz SJLQNSSHDSPHMY-UHFFFAOYSA-N 0 0 303.789 4.717 40 30 DJEBRN Cc1cc(C)cc(NN=C2c3cc(C(C)C)ccc3NC2=O)c1 ZINC000008514230 563347413 /nfs/dbraw/zinc/34/74/13/563347413.db2.gz UUIRJFZVYQAJTQ-UHFFFAOYSA-N 0 0 307.397 4.845 40 30 DJEBRN O=C(/C(=C\c1ccc(F)cc1)c1ccccc1)c1ccc(O)cc1 ZINC000017421648 563414961 /nfs/dbraw/zinc/41/49/61/563414961.db2.gz ZQVQDZSYELVEIM-ZHZULCJRSA-N 0 0 318.347 4.955 40 30 DJEBRN FC(F)(F)Oc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 ZINC000000046422 563498552 /nfs/dbraw/zinc/49/85/52/563498552.db2.gz XUZDOYZRNIKFLN-AWQFTUOYSA-N 0 0 304.271 4.817 40 30 DJEBRN Cc1ccc([C@H]2CC(=O)C3C=Nc4ccccc4N=C3C2)s1 ZINC000095117784 563529093 /nfs/dbraw/zinc/52/90/93/563529093.db2.gz ZLCMQEHBMQQAAT-GFCCVEGCSA-N 0 0 308.406 4.585 40 30 DJEBRN CCCCCCC[C@H](Nc1ccccn1)n1nnc2ccccc21 ZINC000102994278 563560672 /nfs/dbraw/zinc/56/06/72/563560672.db2.gz HTKMDRYNAQVWSF-LJQANCHMSA-N 0 0 323.444 4.798 40 30 DJEBRN CCCOc1ccc(/C=N/c2ccc(OC)cc2)cc1Cl ZINC000006941847 563595083 /nfs/dbraw/zinc/59/50/83/563595083.db2.gz XEFQQBGOZFUCSF-XDHOZWIPSA-N 0 0 303.789 4.888 40 30 DJEBRN CCOc1c(Cl)cc(/C=N/c2ccc(OC)cc2)cc1OC ZINC000006958101 563596432 /nfs/dbraw/zinc/59/64/32/563596432.db2.gz XOQUREVQMURDDF-YBFXNURJSA-N 0 0 319.788 4.507 40 30 DJEBRN Clc1ccc(/C=N/NCc2ccccc2Cl)c(Cl)c1 ZINC000008811484 563638537 /nfs/dbraw/zinc/63/85/37/563638537.db2.gz BOBYKSOMMXCEAZ-DJKKODMXSA-N 0 0 313.615 4.771 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000008041363 563641246 /nfs/dbraw/zinc/64/12/46/563641246.db2.gz OJRCZTIKTKMUBH-UHFFFAOYSA-N 0 0 321.298 4.523 40 30 DJEBRN Cc1cccc(NC(=S)N=NC(c2ccccc2)C(C)C)c1 ZINC000012462839 563652115 /nfs/dbraw/zinc/65/21/15/563652115.db2.gz GRARRFKKPVGCEF-JZJYNLBNSA-N 0 0 311.454 4.753 40 30 DJEBRN C=CCOc1cccc(NC(=O)/C=C/c2ccccc2Cl)c1 ZINC000014783718 563672926 /nfs/dbraw/zinc/67/29/26/563672926.db2.gz XOJIDEQXOJWRMQ-ZHACJKMWSA-N 0 0 313.784 4.557 40 30 DJEBRN COc1ccc(/N=C\c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)cn1 ZINC000223525481 563734491 /nfs/dbraw/zinc/73/44/91/563734491.db2.gz UUTRUXZOQQFYGP-LQFJMUIISA-N 0 0 323.440 4.563 40 30 DJEBRN C=CCc1cc(/C=N/c2ccc(F)cc2F)cc(OCC)c1O ZINC000059248394 563771120 /nfs/dbraw/zinc/77/11/20/563771120.db2.gz HGZOCPABOMVGSP-SRZZPIQSSA-N 0 0 317.335 4.548 40 30 DJEBRN CC(=O)C1=CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]3CC[C@H]2C1 ZINC000253617522 563784954 /nfs/dbraw/zinc/78/49/54/563784954.db2.gz STRCYECQHUNYRH-FJEWGBTGSA-N 0 0 314.469 4.724 40 30 DJEBRN C=CCc1cc(C(=O)N[C@H](CC)c2ccc(C)cc2)ccc1OC ZINC000030854204 563857700 /nfs/dbraw/zinc/85/77/00/563857700.db2.gz CBOANBSQSIZWGZ-LJQANCHMSA-N 0 0 323.436 4.613 40 30 DJEBRN C=C1CC[C@H]2[C@](C)(C=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO ZINC000031155256 563873315 /nfs/dbraw/zinc/87/33/15/563873315.db2.gz FSLWKIHHQUNBQK-CHDXTAOESA-N 0 0 304.474 4.683 40 30 biogenic,in-vitro DJEBRN Cc1ccccc1NN=Cc1c(Cl)ncn1-c1ccccc1C ZINC000036390466 563873868 /nfs/dbraw/zinc/87/38/68/563873868.db2.gz BFXRZBLFVCNJRJ-SRZZPIQSSA-N 0 0 324.815 4.589 40 30 DJEBRN COc1ccc(/C=N/c2ccccc2C)cc1Br ZINC000005420479 563921169 /nfs/dbraw/zinc/92/11/69/563921169.db2.gz IYCMAIMTFSZSGF-LICLKQGHSA-N 0 0 304.187 4.517 40 30 DJEBRN CCOc1ccc(Br)cc1/C=N/c1ccccc1 ZINC000006963891 563921882 /nfs/dbraw/zinc/92/18/82/563921882.db2.gz YCBUEAVIXKNGQA-GZTJUZNOSA-N 0 0 304.187 4.598 40 30 DJEBRN CCOc1cc(/C=N/c2cc(Cl)ccc2C)ccc1OC ZINC000006960428 563921845 /nfs/dbraw/zinc/92/18/45/563921845.db2.gz NDAIAQWZQQFMRB-YBFXNURJSA-N 0 0 303.789 4.806 40 30 DJEBRN Cc1cc(N2CCCC2)c(F)cc1/C=N\c1ccccc1F ZINC000109303877 563924602 /nfs/dbraw/zinc/92/46/02/563924602.db2.gz WXSCTAWIPDUACC-MTJSOVHGSA-N 0 0 300.352 4.624 40 30 DJEBRN Cc1cc(/C=N/c2ccc(Br)cc2)cc(C)c1O ZINC000106832820 563924618 /nfs/dbraw/zinc/92/46/18/563924618.db2.gz AKOGMTNNAYQAPO-RQZCQDPDSA-N 0 0 304.187 4.522 40 30 DJEBRN N#Cc1ccc(Nc2ccccc2Oc2ccccc2)c(N)c1 ZINC000225498248 563928811 /nfs/dbraw/zinc/92/88/11/563928811.db2.gz KOACKECILXWLKB-UHFFFAOYSA-N 0 0 301.349 4.676 40 30 DJEBRN N#Cc1ccc(CCc2ccccc2)n1Cc1ccc(Cl)cc1 ZINC000226029045 563939325 /nfs/dbraw/zinc/93/93/25/563939325.db2.gz APLXNLIHAJYKFC-UHFFFAOYSA-N 0 0 320.823 4.847 40 30 DJEBRN N#Cc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(N)c1 ZINC000225497746 201720885 /nfs/dbraw/zinc/72/08/85/201720885.db2.gz WBYRSXRTUFXUGB-UHFFFAOYSA-N 0 0 301.349 4.676 40 30 DJEBRN CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O ZINC000072108660 191037665 /nfs/dbraw/zinc/03/76/65/191037665.db2.gz RGRXZGKXEJHPQQ-UHFFFAOYSA-N 0 0 304.430 4.932 40 30 biogenic,in-vitro DJEBRN C=C(C)C(=O)Oc1ccccc1/C=C/C(=O)CCCCCC ZINC000001575885 180874421 /nfs/dbraw/zinc/87/44/21/180874421.db2.gz NHAHUCPZKYLHFT-BUHFOSPRSA-N 0 0 300.398 4.721 40 30 DJEBRN C=C[C@@](C)(O)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]21C ZINC000004082636 181070532 /nfs/dbraw/zinc/07/05/32/181070532.db2.gz XVULBTBTFGYVRC-LWASTNQWSA-N 0 0 308.506 4.697 40 30 biogenic DJEBRN Fc1ccc(COc2ccc(C=NNc3ccccc3)cc2)cc1 ZINC000004416601 181108134 /nfs/dbraw/zinc/10/81/34/181108134.db2.gz HBUBXAVNSMMAGG-HYARGMPZSA-N 0 0 320.367 4.851 40 30 DJEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cccc(Cl)c1C)C2 ZINC000004811245 181154456 /nfs/dbraw/zinc/15/44/56/181154456.db2.gz YLZFRSPISYLKDS-FZKQIMNGSA-N 0 0 303.833 4.969 40 30 DJEBRN FC(F)(F)c1ccc(Cl)c(NN=Cc2cccs2)c1 ZINC000004921039 181172775 /nfs/dbraw/zinc/17/27/75/181172775.db2.gz ZWVAJJLZZLFDTO-REZTVBANSA-N 0 0 304.724 4.866 40 30 DJEBRN COc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1 ZINC000005003207 181189068 /nfs/dbraw/zinc/18/90/68/181189068.db2.gz FJNIAIVYPSEOQN-LTGZKZEYSA-N 0 0 302.377 4.867 40 30 DJEBRN CCOc1ccccc1C=NNc1cc(C)c2cccc(C)c2n1 ZINC000005006915 181189867 /nfs/dbraw/zinc/18/98/67/181189867.db2.gz JZKOKMBLWNIVDV-FYJGNVAPSA-N 0 0 319.408 4.696 40 30 DJEBRN CCOc1ccc(C=NNc2cc(C)nc3c(C)cccc23)cc1 ZINC000005006974 181190054 /nfs/dbraw/zinc/19/00/54/181190054.db2.gz SZQKBSIXUJAQJC-FYJGNVAPSA-N 0 0 319.408 4.696 40 30 DJEBRN Cc1ccc(/C=C2\S/C(=N\c3cccc(C)c3C)NC2=O)cc1 ZINC000005376296 181236091 /nfs/dbraw/zinc/23/60/91/181236091.db2.gz OXQNQZAQPCBIPQ-BOPFTXTBSA-N 0 0 322.433 4.503 40 30 DJEBRN CC(C)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000005384151 181237298 /nfs/dbraw/zinc/23/72/98/181237298.db2.gz RHMWEUQYUAMKJN-GFCCVEGCSA-N 0 0 318.486 4.755 40 30 DJEBRN CCCCC/C(=N\O)c1ccc(OCc2ccccc2)cc1O ZINC000005417777 181241667 /nfs/dbraw/zinc/24/16/67/181241667.db2.gz FNLRTKJLXTWNLU-CZIZESTLSA-N 0 0 313.397 4.730 40 30 DJEBRN CCOc1cccc2c1NC(C)=C(C(=O)c1ccccc1)S2 ZINC000005488039 181249022 /nfs/dbraw/zinc/24/90/22/181249022.db2.gz WRSPLFPLJFWUER-UHFFFAOYSA-N 0 0 311.406 4.717 40 30 DJEBRN O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000005749306 181279952 /nfs/dbraw/zinc/27/99/52/181279952.db2.gz ANKXSOWMCUUBJS-RMKNXTFCSA-N 0 0 322.147 4.798 40 30 DJEBRN O=C(/C=C/c1cccc(Cl)c1Cl)c1cccc([N+](=O)[O-])c1 ZINC000005750082 181280026 /nfs/dbraw/zinc/28/00/26/181280026.db2.gz VWINNLMLHHBLSG-BQYQJAHWSA-N 0 0 322.147 4.798 40 30 DJEBRN O=C(/C=C/c1cccc(Cl)c1)c1cccc(Br)c1 ZINC000005749772 181280380 /nfs/dbraw/zinc/28/03/80/181280380.db2.gz DMDSJBXRLDECAY-BQYQJAHWSA-N 0 0 321.601 4.999 40 30 DJEBRN C[C@@H]1C(=NO)[C@@H](C)[C@@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1 ZINC000005850830 181289951 /nfs/dbraw/zinc/28/99/51/181289951.db2.gz OKZJJNGCIWTGDK-OHHBCXFOSA-N 0 0 323.396 4.568 40 30 DJEBRN O=C(c1ccc(Cl)cc1)C1=C[C@@H]2Cc3ccccc3[C@@H]2C=C1 ZINC000005875463 181292386 /nfs/dbraw/zinc/29/23/86/181292386.db2.gz MNHDHSXKDGNBDW-QFBILLFUSA-N 0 0 306.792 4.975 40 30 DJEBRN O=[N+]([O-])c1ccc(N=C(c2ccccc2)c2ccccc2)cc1 ZINC000006222688 181321133 /nfs/dbraw/zinc/32/11/33/181321133.db2.gz UBFYKRUAAWHJTG-UHFFFAOYSA-N 0 0 302.333 4.764 40 30 DJEBRN CC(C)(C)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000006313491 181328365 /nfs/dbraw/zinc/32/83/65/181328365.db2.gz FYRYPSLSUAPZQG-FMIVXFBMSA-N 0 0 309.365 4.788 40 30 DJEBRN CN1c2ccccc2C(C)(C)/C1=C\C=N\c1ccc([N+](=O)[O-])cc1 ZINC000006711289 181375991 /nfs/dbraw/zinc/37/59/91/181375991.db2.gz CTYALJDVIMOYFQ-HWFDSFFDSA-N 0 0 321.380 4.609 40 30 DJEBRN C=C1CC2(C[C@H](c3ccccc3)O[C@@H](c3ccccc3)C2)OC1=O ZINC000008655164 181571101 /nfs/dbraw/zinc/57/11/01/181571101.db2.gz KYNODWLDEFWGRT-RTBURBONSA-N 0 0 320.388 4.521 40 30 DJEBRN CC(C)=N/N=c1\scc(-c2ccccc2)n1-c1ccc(C)cc1 ZINC000013042877 181824547 /nfs/dbraw/zinc/82/45/47/181824547.db2.gz DOAPBOSTWYWBTC-VZCXRCSSSA-N 0 0 321.449 4.811 40 30 DJEBRN CC(C)(C)c1ccc(-c2nnc(-c3ccc(C#N)cc3)o2)cc1 ZINC000016323291 182040114 /nfs/dbraw/zinc/04/01/14/182040114.db2.gz FBOWTFAVFJZPDF-UHFFFAOYSA-N 0 0 303.365 4.573 40 30 DJEBRN Fc1ccc(Cl)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000016676180 182057303 /nfs/dbraw/zinc/05/73/03/182057303.db2.gz CSGZKZCBTAIKJE-IUXPMGMMSA-N 0 0 305.765 4.535 40 30 DJEBRN O=[N+]([O-])c1ccc(/C(=N/c2ccccc2)Nc2ccccc2)cc1 ZINC000016955395 182065906 /nfs/dbraw/zinc/06/59/06/182065906.db2.gz IFLLSLXCZDNGHH-UHFFFAOYSA-N 0 0 317.348 4.785 40 30 DJEBRN CCCN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccccc1 ZINC000017056136 182073348 /nfs/dbraw/zinc/07/33/48/182073348.db2.gz YCJVPTTWKDMAKA-QNZHOBDDSA-N 0 0 322.433 4.701 40 30 DJEBRN Cc1ccc(NN=C2c3cc(Cl)ccc3NC2=O)cc1Cl ZINC000020791305 182247380 /nfs/dbraw/zinc/24/73/80/182247380.db2.gz UAEUILMSLCLMRA-UHFFFAOYSA-N 0 0 320.179 4.720 40 30 DJEBRN C(=N/c1cn(-c2ccccc2)nc1-c1ccccc1)\c1cccnc1 ZINC000059483151 184139094 /nfs/dbraw/zinc/13/90/94/184139094.db2.gz SIKGRVBXNZEBKO-HZHRSRAPSA-N 0 0 324.387 4.685 40 30 DJEBRN CCCCCCCOc1ccc(C(=O)NC2CCCC2)cc1 ZINC000100969263 256566842 /nfs/dbraw/zinc/56/68/42/256566842.db2.gz GNEISJQPFJFNOA-UHFFFAOYSA-N 0 0 303.446 4.708 40 30 DJEBRN CCOc1ccc2ccccc2c1/C=N/c1ccc([N+](=O)[O-])cc1 ZINC000101667578 256570329 /nfs/dbraw/zinc/57/03/29/256570329.db2.gz MZDWAVAHTWBNHX-DEDYPNTBSA-N 0 0 320.348 4.897 40 30 DJEBRN Oc1ccccc1/C=N/c1ccc(/N=C\c2ccccc2O)cc1 ZINC000103610575 256576511 /nfs/dbraw/zinc/57/65/11/256576511.db2.gz CJTQTLHLELHKEM-VOKWCDJLSA-N 0 0 316.360 4.599 40 30 DJEBRN Cc1cccc(C=C2C[C@@H](C)CC(C(=O)C(F)(F)F)=C2O)c1 ZINC000409358081 257220017 /nfs/dbraw/zinc/22/00/17/257220017.db2.gz JTZDLMLAHJQZAY-OLNPETOVSA-N 0 0 310.315 4.752 40 30 DJEBRN CC(C)Oc1ccc(C=NNc2ccccc2)c(OC(C)C)c1 ZINC000409258457 257220155 /nfs/dbraw/zinc/22/01/55/257220155.db2.gz VBDCEQKPYLSMIJ-DEDYPNTBSA-N 0 0 312.413 4.707 40 30 DJEBRN COc1cc(N2CCCCC2)ccc1/C=N\c1ccccc1C ZINC000409249637 257220345 /nfs/dbraw/zinc/22/03/45/257220345.db2.gz UXZDJLODROTJKT-QNGOZBTKSA-N 0 0 308.425 4.745 40 30 DJEBRN COc1ccc(Br)cc1/C=N/c1cccc(C)c1C ZINC000409202770 257220669 /nfs/dbraw/zinc/22/06/69/257220669.db2.gz SBYARFCUHFGOJW-VCHYOVAHSA-N 0 0 318.214 4.825 40 30 DJEBRN COc1cc(N2CCCCC2)ccc1/C=N/c1ccc(F)cc1 ZINC000409229120 257220950 /nfs/dbraw/zinc/22/09/50/257220950.db2.gz JZLJAUCSJTUACX-KGENOOAVSA-N 0 0 312.388 4.575 40 30 DJEBRN N#CCOc1ccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000409159040 257221743 /nfs/dbraw/zinc/22/17/43/257221743.db2.gz YUPRBWOOAMCITI-BXWFABGCSA-N 0 0 320.367 4.555 40 30 DJEBRN C=CCOc1ccc(CNc2ccc(OC)cc2)cc1Cl ZINC000409121613 257222238 /nfs/dbraw/zinc/22/22/38/257222238.db2.gz XCKPCJLBBITKGN-UHFFFAOYSA-N 0 0 303.789 4.526 40 30 DJEBRN CCOc1cc2c(cc1/C=N\c1ccc(C(C)C)cc1)OCO2 ZINC000409120509 257222397 /nfs/dbraw/zinc/22/23/97/257222397.db2.gz WCYZBQSWJGGPBA-JAIQZWGSSA-N 0 0 311.381 4.688 40 30 DJEBRN C=CCOc1ccc(CNc2ccccc2CC)cc1OCC ZINC000409112333 257222527 /nfs/dbraw/zinc/22/25/27/257222527.db2.gz FXPQKLCMTQXQCS-UHFFFAOYSA-N 0 0 311.425 4.825 40 30 DJEBRN C=CCc1cc(CNc2ccccc2)cc(OC)c1OCCC ZINC000409119315 257222551 /nfs/dbraw/zinc/22/25/51/257222551.db2.gz WEXFCKAFUFSZDM-UHFFFAOYSA-N 0 0 311.425 4.825 40 30 DJEBRN C=CCOc1c(CC=C)cc(CNc2cccc(C)c2)cc1OC ZINC000409114527 257222598 /nfs/dbraw/zinc/22/25/98/257222598.db2.gz GXFCMJYIDORSBW-UHFFFAOYSA-N 0 0 323.436 4.909 40 30 DJEBRN CC[C@@H](C)c1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 ZINC000409108792 257223164 /nfs/dbraw/zinc/22/31/64/257223164.db2.gz VYXUWNLJQJDWHN-FIOICXDGSA-N 0 0 322.452 4.787 40 30 DJEBRN Cc1ccc(NC=CC(=O)c2ccc(Cl)cc2Cl)c(O)c1 ZINC000409060937 257223493 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257224699 /nfs/dbraw/zinc/22/46/99/257224699.db2.gz AFXGNYYKKLTYBI-BKUYFWCQSA-N 0 0 318.424 4.552 40 30 DJEBRN CC(=O)c1ccc(N=Cc2ccc(N3CCCCC3)cc2)cc1 ZINC000408962668 257225228 /nfs/dbraw/zinc/22/52/28/257225228.db2.gz ZWEZTBMMYKEZET-RCCKNPSSSA-N 0 0 306.409 4.630 40 30 DJEBRN Cc1cc(N2CCCC2)ccc1/C=N\c1ccc(Cl)cc1O ZINC000408961682 257225414 /nfs/dbraw/zinc/22/54/14/257225414.db2.gz UOALNKRQULIQRK-NDENLUEZSA-N 0 0 314.816 4.705 40 30 DJEBRN CN(C)c1ccc(-n2cccc2/C=N\c2ccc(Cl)cc2)cc1 ZINC000408955667 257225427 /nfs/dbraw/zinc/22/54/27/257225427.db2.gz YGAHENHWVNUFNI-STZFKDTASA-N 0 0 323.827 4.947 40 30 DJEBRN CCOc1ccc(Cl)cc1/C=N/c1oc(C)c(C)c1C#N ZINC000408919587 257225509 /nfs/dbraw/zinc/22/55/09/257225509.db2.gz YREIBEXWJRZLHK-DJKKODMXSA-N 0 0 302.761 4.571 40 30 DJEBRN O=[N+]([O-])c1cc(/N=C/c2ccc(Cl)s2)ccc1Cl ZINC000408965932 257225590 /nfs/dbraw/zinc/22/55/90/257225590.db2.gz KGLGGPRRXORJBP-MKMNVTDBSA-N 0 0 301.154 4.714 40 30 DJEBRN Cc1ccc(/N=C\c2ccc(N3CCCCC3)cc2)c([N+](=O)[O-])c1 ZINC000408858191 257225867 /nfs/dbraw/zinc/22/58/67/257225867.db2.gz XMWKOQLQCAIGQJ-ZHZULCJRSA-N 0 0 323.396 4.644 40 30 DJEBRN Clc1cccc(/N=C\c2ccc(N3CCCC3)o2)c1Cl ZINC000408855494 257226255 /nfs/dbraw/zinc/22/62/55/257226255.db2.gz FQBQPHBYJMKQSH-ZDLGFXPLSA-N 0 0 309.196 4.937 40 30 DJEBRN COc1ccccc1/N=C/c1cc(C)n(-c2ccccc2)c1C ZINC000408781794 257226569 /nfs/dbraw/zinc/22/65/69/257226569.db2.gz DSJDEFPLDCWHPU-KGENOOAVSA-N 0 0 304.393 4.853 40 30 DJEBRN N#CCOc1ccc([C@@H]2Nc3ccc(F)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000408736379 257227031 /nfs/dbraw/zinc/22/70/31/257227031.db2.gz RHMSILTXSWDXOU-UWVAXJGDSA-N 0 0 320.367 4.555 40 30 DJEBRN COc1cccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)c1 ZINC000408723415 257227968 /nfs/dbraw/zinc/22/79/68/257227968.db2.gz UDKYYUHTZXOYGP-UDWIEESQSA-N 0 0 320.417 4.668 40 30 DJEBRN COc1cc(Cl)c(/C=C/C(=O)c2ccc(C)cc2)cc1OC ZINC000408692743 257228687 /nfs/dbraw/zinc/22/86/87/257228687.db2.gz UFMGNGYZUZOCQE-CMDGGOBGSA-N 0 0 316.784 4.562 40 30 DJEBRN C#CCn1c(C)c(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21 ZINC000408692217 257228764 /nfs/dbraw/zinc/22/87/64/257228764.db2.gz HHZYOTTVWLFXHR-BUHFOSPRSA-N 0 0 313.400 4.787 40 30 DJEBRN COc1cc(C)c(/C=N/OCc2ccccc2C#N)cc1C(C)C ZINC000408595073 257229244 /nfs/dbraw/zinc/22/92/44/257229244.db2.gz VNTPUAGBVODAPJ-WSDLNYQXSA-N 0 0 322.408 4.549 40 30 DJEBRN COc1cc(C)c(/C=N\c2ccc3ccccc3c2)cc1OC ZINC000408548958 257230453 /nfs/dbraw/zinc/23/04/53/257230453.db2.gz OFUKIXMHCFLEEK-BKUYFWCQSA-N 0 0 305.377 4.916 40 30 DJEBRN O/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 ZINC000216848950 257230743 /nfs/dbraw/zinc/23/07/43/257230743.db2.gz NRGKASXTIWDVAT-CNHKJKLMSA-N 0 0 314.143 4.520 40 30 DJEBRN CC(/C=C/C=C(C)\C=C/C1=C(C)C(=O)CCC1(C)C)=C/CO ZINC000299888591 334258571 /nfs/dbraw/zinc/25/85/71/334258571.db2.gz PLIUCYCUYQIBDZ-YCLDSMJSSA-N 0 0 300.442 4.689 40 30 DJEBRN C/C(=N/OC(=O)NC1CCCCC1)c1cccc2ccccc21 ZINC000016136669 517307709 /nfs/dbraw/zinc/30/77/09/517307709.db2.gz JZMRVUKMFWKRAI-STZFKDTASA-N 0 0 310.397 4.623 40 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4.831 40 30 DJEBRN Clc1ccccc1/C=N/NCc1c(Cl)cccc1Cl ZINC000009195717 563352149 /nfs/dbraw/zinc/35/21/49/563352149.db2.gz NBOSBKOLOZDWKS-QGMBQPNBSA-N 0 0 313.615 4.771 40 30 DJEBRN C/C=C/C(=O)Oc1ccccc1/C=C/C(=O)CCCCCC ZINC000001575881 563285721 /nfs/dbraw/zinc/28/57/21/563285721.db2.gz BZHUPZHDWXVKBD-RHBGODSXSA-N 0 0 300.398 4.721 40 30 DJEBRN CCCCCCCCOC(=O)c1cc(Cl)c(O)c(OC)c1 ZINC000001747310 563294345 /nfs/dbraw/zinc/29/43/45/563294345.db2.gz IGWGSQPMOYAFTJ-UHFFFAOYSA-N 0 0 314.809 4.572 40 30 DJEBRN FC(F)(F)c1nc2c(cc(C(F)(F)F)cc2C(F)(F)F)[nH]1 ZINC000002540467 563308604 /nfs/dbraw/zinc/30/86/04/563308604.db2.gz MEEVIQWEFKEULO-UHFFFAOYSA-N 0 0 322.130 4.619 40 30 DJEBRN CCOc1ccc(C(=O)/C=C\c2ccc(N(CC)CC)cc2)cc1 ZINC000005012008 563328924 /nfs/dbraw/zinc/32/89/24/563328924.db2.gz GFOSXIUDOATVLA-SXGWCWSVSA-N 0 0 323.436 4.828 40 30 DJEBRN C(=[NH+][N-]c1nc2ccccc2s1)c1ccc2ccccc2c1 ZINC000035771552 563352038 /nfs/dbraw/zinc/35/20/38/563352038.db2.gz FNWXQICIXXDSNF-UNOMPAQXSA-N 0 0 303.390 4.896 40 30 DJEBRN Clc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1 ZINC000009195735 563352358 /nfs/dbraw/zinc/35/23/58/563352358.db2.gz LPAHZMBAMJYJKA-QGMBQPNBSA-N 0 0 313.615 4.771 40 30 DJEBRN O=C1C(=C2SCCCS2)CCC/C1=C\c1cccc(O)c1 ZINC000068590822 563494780 /nfs/dbraw/zinc/49/47/80/563494780.db2.gz FEJMLVAEBHAGOD-JLHYYAGUSA-N 0 0 318.463 4.610 40 30 DJEBRN C(N=Nc1ccccc1)=C(NNc1ccccc1)c1ccccc1 ZINC000100214724 563547958 /nfs/dbraw/zinc/54/79/58/563547958.db2.gz PAOZABFHQVNJMH-VCIOACDOSA-N 0 0 314.392 4.601 40 30 DJEBRN CCCCCCCCCCOc1ccc(C(=O)OC)c(O)c1 ZINC000100925799 563554251 /nfs/dbraw/zinc/55/42/51/563554251.db2.gz XMPPQOAGVOMCOL-UHFFFAOYSA-N 0 0 308.418 4.698 40 30 DJEBRN CCCCCCC[C@@H](Nc1ccccn1)n1nnc2ccccc21 ZINC000102994277 563560741 /nfs/dbraw/zinc/56/07/41/563560741.db2.gz HTKMDRYNAQVWSF-IBGZPJMESA-N 0 0 323.444 4.798 40 30 DJEBRN CCCCCCCCN(CCCCCCCC)C(=O)[C@H](C)O ZINC000104038932 563562205 /nfs/dbraw/zinc/56/22/05/563562205.db2.gz QOOLVMWGEUYJLP-SFHVURJKSA-N 0 0 313.526 4.917 40 30 DJEBRN O/N=C(/c1ccccc1)c1ccc2c3c(ccc2Cl)CCc31 ZINC000104128325 563562394 /nfs/dbraw/zinc/56/23/94/563562394.db2.gz ZJPGOPIPZUIRGU-VZCXRCSSSA-N 0 0 307.780 4.818 40 30 DJEBRN CCOc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1OC ZINC000006958091 563596301 /nfs/dbraw/zinc/59/63/01/563596301.db2.gz ZFAYZUFPMNPJRN-YBFXNURJSA-N 0 0 303.789 4.806 40 30 DJEBRN CCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1OC ZINC000006964098 563639610 /nfs/dbraw/zinc/63/96/10/563639610.db2.gz RKYQWCBHLWTCRP-YBFXNURJSA-N 0 0 303.789 4.806 40 30 DJEBRN CN(C)/C=N/c1nc(-c2ccccc2)c(-c2ccccc2)s1 ZINC000003243102 563680412 /nfs/dbraw/zinc/68/04/12/563680412.db2.gz CSRIIUSJQWSVFI-CPNJWEJPSA-N 0 0 307.422 4.699 40 30 DJEBRN C[C@@H]1CC(C)(C)N(C)c2ccc(/C=N/c3ccc(O)cc3)cc21 ZINC000198075808 563681208 /nfs/dbraw/zinc/68/12/08/563681208.db2.gz VURWRHAFXTVNEA-CNRHGSOZSA-N 0 0 308.425 4.865 40 30 DJEBRN C=CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 ZINC000006856151 563832003 /nfs/dbraw/zinc/83/20/03/563832003.db2.gz SRTVFFFUYCMCAE-UHFFFAOYSA-N 0 0 320.417 4.630 40 30 DJEBRN C=CCc1ccccc1OCc1cccc(Br)c1 ZINC000095915501 563836388 /nfs/dbraw/zinc/83/63/88/563836388.db2.gz ORCQKAGHPSYWBH-UHFFFAOYSA-N 0 0 303.199 4.757 40 30 DJEBRN C#CCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000001548581 563841177 /nfs/dbraw/zinc/84/11/77/563841177.db2.gz ZHXUEUKVDMWSKV-UHFFFAOYSA-N 0 0 300.442 4.973 40 30 in-man DJEBRN C=C(C)COc1ccc([C@H]2OC[C@@H](CC)[C@H](CCC)O2)cc1 ZINC000001695544 563841903 /nfs/dbraw/zinc/84/19/03/563841903.db2.gz MEGJGSNDKDGOFZ-MNEFBYGVSA-N 0 0 304.430 4.882 40 30 DJEBRN C=CCOC(=O)c1ccc(OCc2ccc(C)cc2)c(Cl)c1 ZINC000216813013 563855509 /nfs/dbraw/zinc/85/55/09/563855509.db2.gz QZXDRDXTWUQVNO-UHFFFAOYSA-N 0 0 316.784 4.570 40 30 DJEBRN C=CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000216940254 563858752 /nfs/dbraw/zinc/85/87/52/563858752.db2.gz ZZWIQWCMMNDJHV-UHFFFAOYSA-N 0 0 323.779 4.898 40 30 DJEBRN Cc1nn(Cc2ccccc2Cl)c2c1cc(C)c(C)c2C#N ZINC000001625181 563863687 /nfs/dbraw/zinc/86/36/87/563863687.db2.gz HMWWQBRPSINDBJ-UHFFFAOYSA-N 0 0 309.800 4.535 40 30 DJEBRN C=CCSc1ccccc1C(=O)N[C@H](C)c1ccc(C)cc1 ZINC000219815207 563868962 /nfs/dbraw/zinc/86/89/62/563868962.db2.gz CHRVUAYWQYAKLH-OAHLLOKOSA-N 0 0 311.450 4.764 40 30 DJEBRN C=CCSc1ccccc1C(=O)N[C@H]1CCCc2ccccc21 ZINC000219814869 563869372 /nfs/dbraw/zinc/86/93/72/563869372.db2.gz KKUGYWDJHJKURV-SFHVURJKSA-N 0 0 323.461 4.772 40 30 DJEBRN C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21 ZINC000015219022 563920975 /nfs/dbraw/zinc/92/09/75/563920975.db2.gz WCTDTSOGXGUCRV-JTJHWIPRSA-N 0 0 310.437 4.677 40 30 DJEBRN C#CCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1 ZINC000006295376 563921300 /nfs/dbraw/zinc/92/13/00/563921300.db2.gz GRFGAXAAEPOIKL-UHFFFAOYSA-N 0 0 306.192 4.618 40 30 DJEBRN C=CCOc1ccc(Br)cc1/C=N/c1ccccc1 ZINC000006295853 563921332 /nfs/dbraw/zinc/92/13/32/563921332.db2.gz RKLHZEVOSIJWJI-LDADJPATSA-N 0 0 316.198 4.765 40 30 DJEBRN CCCOc1ccc(Br)cc1/C=N/c1ccccc1 ZINC000006941657 563921643 /nfs/dbraw/zinc/92/16/43/563921643.db2.gz PPULMXIYDNPVFY-LDADJPATSA-N 0 0 318.214 4.989 40 30 DJEBRN CCOc1ccc(/N=C/c2cc(Cl)ccc2OCC)cc1 ZINC000006962365 563921713 /nfs/dbraw/zinc/92/17/13/563921713.db2.gz VNRQIOKDXJMWDS-XDHOZWIPSA-N 0 0 303.789 4.888 40 30 DJEBRN CCOc1ccc2ccccc2c1/C=N/c1ccc(OC)cc1 ZINC000006964648 563921966 /nfs/dbraw/zinc/92/19/66/563921966.db2.gz AOPWOBYUHSHNEM-KGENOOAVSA-N 0 0 305.377 4.998 40 30 DJEBRN CCOc1ccc(Br)cc1/C=N/c1ccccc1C ZINC000006963894 563922000 /nfs/dbraw/zinc/92/20/00/563922000.db2.gz YHLGBRKICWFFQO-WOJGMQOQSA-N 0 0 318.214 4.907 40 30 DJEBRN COc1ccc(Br)cc1/C=N/c1cc(C)ccc1C ZINC000008367908 563922234 /nfs/dbraw/zinc/92/22/34/563922234.db2.gz XTWKXFBPLVYMJQ-VCHYOVAHSA-N 0 0 318.214 4.825 40 30 DJEBRN C#CCOc1ccc2ccccc2c1/C=N/c1ccc(OC)cc1 ZINC000008116357 563922267 /nfs/dbraw/zinc/92/22/67/563922267.db2.gz HFGXJDRCYBNLJO-PXLXIMEGSA-N 0 0 315.372 4.611 40 30 DJEBRN C=CCOc1cccc(NC(=O)c2ccccc2SCC)c1 ZINC000008495745 563922478 /nfs/dbraw/zinc/92/24/78/563922478.db2.gz PXGIHTNPKMXOSH-UHFFFAOYSA-N 0 0 313.422 4.616 40 30 DJEBRN CCOc1ccc(Cl)cc1/C=C/C(=O)c1ccc(OC)cc1 ZINC000007939525 563924505 /nfs/dbraw/zinc/92/45/05/563924505.db2.gz ZAMVKRWUQPHPPQ-UXBLZVDNSA-N 0 0 316.784 4.643 40 30 DJEBRN CCN1c2ccccc2C=C/C1=C\C=C/C(=O)c1ccccc1 ZINC000095913065 563924630 /nfs/dbraw/zinc/92/46/30/563924630.db2.gz CRCANOZHUHILNH-KBUFWVECSA-N 0 0 301.389 4.863 40 30 DJEBRN Cc1c(C#N)c2ccccc2n1CCOc1ccc(C)c(C)c1 ZINC000000555450 563927140 /nfs/dbraw/zinc/92/71/40/563927140.db2.gz BZTALJMXYRKDJK-UHFFFAOYSA-N 0 0 304.393 4.517 40 30 DJEBRN N#Cc1ccc(-c2cc(Cl)c(Br)cc2Cl)o1 ZINC000226244327 568420672 /nfs/dbraw/zinc/42/06/72/568420672.db2.gz OVNGMKOFSJJMKL-UHFFFAOYSA-N 0 0 316.969 4.888 40 30 DJEBRN N#Cc1cccc(/C=C(\C(=O)c2ccccc2)c2ccccc2)c1 ZINC000006514033 190622803 /nfs/dbraw/zinc/62/28/03/190622803.db2.gz MXHROFBPTBYFLW-QNGOZBTKSA-N 0 0 309.368 4.982 40 30 DJEBRN CCOc1cccc(/C=N/c2cc(C(C)(C)C)ccc2O)c1O ZINC000000296775 180750969 /nfs/dbraw/zinc/75/09/69/180750969.db2.gz VYWBOBNWCKNAPW-UDWIEESQSA-N 0 0 313.397 4.545 40 30 DJEBRN C=C1CCC[C@@H]2[C@@](C)(CC3=CC(=O)C=CC3=O)[C@H](C)CC[C@]12C ZINC000001612348 180878613 /nfs/dbraw/zinc/87/86/13/180878613.db2.gz NXIFNLNXFPAWTO-QAJUQPOASA-N 0 0 312.453 4.810 40 30 in-vitro DJEBRN C=C[C@@](C)(O)CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]12C ZINC000003947462 181058946 /nfs/dbraw/zinc/05/89/46/181058946.db2.gz XVULBTBTFGYVRC-APQLOABGSA-N 0 0 308.506 4.697 40 30 biogenic,in-man DJEBRN C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21 ZINC000004199005 181084870 /nfs/dbraw/zinc/08/48/70/181084870.db2.gz WCTDTSOGXGUCRV-IWFBPKFRSA-N 0 0 310.437 4.677 40 30 DJEBRN O=C(C=C(NCc1ccccc1)c1ccccc1)c1ccccc1 ZINC000004262712 181089744 /nfs/dbraw/zinc/08/97/44/181089744.db2.gz NJFZGEXLQPOXMP-PGMHBOJBSA-N 0 0 313.400 4.700 40 30 DJEBRN O=C1CCCC2=C1[C@@H](c1ccccc1)Sc1ccccc1N2 ZINC000004384813 181105271 /nfs/dbraw/zinc/10/52/71/181105271.db2.gz UNVQSSSMFPMNOW-LJQANCHMSA-N 0 0 307.418 4.953 40 30 DJEBRN C=C(C)COc1ccc([C@H]2OC[C@H](CC)[C@H](CCC)O2)cc1 ZINC000004775034 181150481 /nfs/dbraw/zinc/15/04/81/181150481.db2.gz MEGJGSNDKDGOFZ-SNRMKQJTSA-N 0 0 304.430 4.882 40 30 DJEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cc(Cl)ccc1OC)C2 ZINC000004867056 181165729 /nfs/dbraw/zinc/16/57/29/181165729.db2.gz SODWNTMVABSRPI-KZULUSFZSA-N 0 0 319.832 4.670 40 30 DJEBRN O=C(/C=C\c1ccc(Cl)c(Cl)c1)c1ccccc1[N+](=O)[O-] ZINC000005181181 181213915 /nfs/dbraw/zinc/21/39/15/181213915.db2.gz HPPIWTKQJMZDFB-VURMDHGXSA-N 0 0 322.147 4.798 40 30 DJEBRN O/N=C1\CC/C=C/CC/C=C/CC[C@H]1Sc1ccccn1 ZINC000005338765 181231785 /nfs/dbraw/zinc/23/17/85/181231785.db2.gz ODPYZSKKUGVOPB-PYKWEKKNSA-N 0 0 302.443 4.839 40 30 DJEBRN CC1(C)C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 ZINC000005352534 181234010 /nfs/dbraw/zinc/23/40/10/181234010.db2.gz NZLQBFFYNIFCHF-SDNWHVSQSA-N 0 0 307.349 4.542 40 30 DJEBRN CCC/C(=N/N=C(/CCC)c1ccccc1O)c1ccccc1O ZINC000005498218 181249797 /nfs/dbraw/zinc/24/97/97/181249797.db2.gz KVJBNUUWBZJIMS-SVJWQLCWSA-N 0 0 324.424 4.891 40 30 DJEBRN COc1cc(C2CCCCC2)cc(/N=C/c2ccccn2)c1O ZINC000005512359 181251961 /nfs/dbraw/zinc/25/19/61/181251961.db2.gz HQABMSWCAJSQND-FYJGNVAPSA-N 0 0 310.397 4.594 40 30 DJEBRN Cc1cccc(C)c1NC(=S)N/N=C1\C[C@H](C)CC(C)(C)C1 ZINC000005692947 181273496 /nfs/dbraw/zinc/27/34/96/181273496.db2.gz NXNPCUSZAZQUBR-PQXWDWFGSA-N 0 0 317.502 4.792 40 30 DJEBRN CC(N=Nc1nc(-c2ccc(F)cc2)cs1)c1ccccc1 ZINC000006312669 181328600 /nfs/dbraw/zinc/32/86/00/181328600.db2.gz ZUEUWXSOMQQKIU-UDWIEESQSA-N 0 0 311.385 4.785 40 30 DJEBRN COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c1 ZINC000006341373 181332360 /nfs/dbraw/zinc/33/23/60/181332360.db2.gz OINJKUUGDXXFRJ-YRNVUSSQSA-N 0 0 310.393 4.723 40 30 DJEBRN N#Cc1c(=O)oc2ccccc2c1/C=C\c1cccc2ccccc12 ZINC000006403000 181338138 /nfs/dbraw/zinc/33/81/38/181338138.db2.gz RYDOWMBBHNBWAF-SEYXRHQNSA-N 0 0 323.351 4.988 40 30 DJEBRN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3C)s1 ZINC000095117789 193424169 /nfs/dbraw/zinc/42/41/69/193424169.db2.gz GMKOTBYJRHXADL-STQMWFEESA-N 0 0 324.449 4.683 40 30 DJEBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@H](S)[C@@]3(C)CC[C@H]21 ZINC000008614579 181569369 /nfs/dbraw/zinc/56/93/69/181569369.db2.gz HBZMJQDNLJCESO-BCYZHJNNSA-N 0 0 302.483 4.850 40 30 DJEBRN C=CCc1cc(C(=O)Nc2cccc3ccccc32)ccc1OC ZINC000014396611 181950691 /nfs/dbraw/zinc/95/06/91/181950691.db2.gz JZXGKYNCXSAVQW-UHFFFAOYSA-N 0 0 317.388 4.829 40 30 DJEBRN Cc1ccc([C@@H](O)[C@@H](/N=C/c2ccccc2)c2ccccc2)cc1 ZINC000016292110 182039533 /nfs/dbraw/zinc/03/95/33/182039533.db2.gz IDECGFGBQKBDJH-PGJCHXKPSA-N 0 0 315.416 4.889 40 30 DJEBRN Cc1ccc([C@H](O)[C@@H](/N=C/c2ccccc2)c2ccccc2)cc1 ZINC000016292112 182039608 /nfs/dbraw/zinc/03/96/08/182039608.db2.gz IDECGFGBQKBDJH-BIDSZKBNSA-N 0 0 315.416 4.889 40 30 DJEBRN Brc1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1 ZINC000018144484 182094447 /nfs/dbraw/zinc/09/44/47/182094447.db2.gz VZOLYHHSYZOVNN-YBFXNURJSA-N 0 0 318.258 4.837 40 30 DJEBRN Oc1ccccc1/C=N/c1ccccc1/N=C\c1ccccc1O ZINC000018177227 182096391 /nfs/dbraw/zinc/09/63/91/182096391.db2.gz HXFYGSOGECBSOY-VOKWCDJLSA-N 0 0 316.360 4.599 40 30 DJEBRN CCCCCCCCC(=S)N1CCN(c2ccccc2)CC1 ZINC000104060747 193977494 /nfs/dbraw/zinc/97/74/94/193977494.db2.gz UBDVESLRTLLZCX-UHFFFAOYSA-N 0 0 318.530 4.887 40 30 DJEBRN N#Cc1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1 ZINC000057327462 184033584 /nfs/dbraw/zinc/03/35/84/184033584.db2.gz UTLUEHSDRCFWMR-UHFFFAOYSA-N 0 0 316.076 4.600 40 30 DJEBRN CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000118932174 194942005 /nfs/dbraw/zinc/94/20/05/194942005.db2.gz WPYJZLXFDIBWTK-QCQJMWNZSA-N 0 0 316.485 4.515 40 30 DJEBRN Cc1ccc(/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(O)c1 ZINC000100933840 256566922 /nfs/dbraw/zinc/56/69/22/256566922.db2.gz ZYQYTZAULAVREW-YBFXNURJSA-N 0 0 322.320 4.619 40 30 DJEBRN CCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)OC ZINC000101673567 256570376 /nfs/dbraw/zinc/57/03/76/256570376.db2.gz FROPKIIJPCUKIO-QGZVFWFLSA-N 0 0 314.466 4.792 40 30 DJEBRN COc1ccc2ccccc2c1/C=C1\Cc2ccccc2C1=O ZINC000409368067 257220351 /nfs/dbraw/zinc/22/03/51/257220351.db2.gz MNNGWTBIPKSUEY-DTQAZKPQSA-N 0 0 300.357 4.671 40 30 DJEBRN CCc1cccc2c(C#N)cn(CCOc3ccc(Cl)cc3)c21 ZINC000409193154 257221446 /nfs/dbraw/zinc/22/14/46/257221446.db2.gz DAWPUYBKOVAVHC-UHFFFAOYSA-N 0 0 324.811 4.808 40 30 DJEBRN C=CCOc1ccc(CNc2ccc(CC)cc2)cc1OCC ZINC000409114636 257222097 /nfs/dbraw/zinc/22/20/97/257222097.db2.gz KQLSYRYKZRZOTR-UHFFFAOYSA-N 0 0 311.425 4.825 40 30 DJEBRN C=CCc1cc(CNc2ccccc2CC)cc(OC)c1OC ZINC000409112299 257222432 /nfs/dbraw/zinc/22/24/32/257222432.db2.gz FSUUOVMMBKPJBA-UHFFFAOYSA-N 0 0 311.425 4.607 40 30 DJEBRN C=CCOc1ccc(CNc2cccc(C)c2C)cc1OCC ZINC000409110875 257223096 /nfs/dbraw/zinc/22/30/96/257223096.db2.gz HKSFYYWZKZANGH-UHFFFAOYSA-N 0 0 311.425 4.879 40 30 DJEBRN C=CCOc1ccc(Br)cc1CNc1ccccc1 ZINC000409110266 257223111 /nfs/dbraw/zinc/22/31/11/257223111.db2.gz APJGBIVTSIYKIY-UHFFFAOYSA-N 0 0 318.214 4.626 40 30 DJEBRN Fc1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1Cl ZINC000409108829 257223115 /nfs/dbraw/zinc/22/31/15/257223115.db2.gz WLWSPEWPDWXSES-SRZZPIQSSA-N 0 0 320.770 4.969 40 30 DJEBRN CCCCc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 ZINC000409092992 257223460 /nfs/dbraw/zinc/22/34/60/257223460.db2.gz YKGONSPONWVEPQ-OQKWZONESA-N 0 0 322.452 4.616 40 30 DJEBRN Cc1ccc(C(C)N=Nc2nc(-c3ccc(C)cc3)cs2)o1 ZINC000409060147 257223663 /nfs/dbraw/zinc/22/36/63/257223663.db2.gz XVLXRDRVELDKAJ-CPNJWEJPSA-N 0 0 311.410 4.856 40 30 DJEBRN O=C1c2ccccc2C(=O)C1=Cc1ccc(-c2cccc(F)c2)o1 ZINC000409012997 257224038 /nfs/dbraw/zinc/22/40/38/257224038.db2.gz LWGVJYNPHDBSCW-UHFFFAOYSA-N 0 0 318.303 4.548 40 30 DJEBRN O=C(O/N=C(/Cc1ccccc1)c1cccs1)c1ccccc1 ZINC000409053823 257224051 /nfs/dbraw/zinc/22/40/51/257224051.db2.gz QLPXTNNAEIGHPS-JZJYNLBNSA-N 0 0 321.401 4.552 40 30 DJEBRN COc1ccc2c(c1)Cc1sc(/N=C\c3ccsc3)nc1-2 ZINC000409044671 257224244 /nfs/dbraw/zinc/22/42/44/257224244.db2.gz WPJYNJMIMBLCFY-IUXPMGMMSA-N 0 0 312.419 4.535 40 30 DJEBRN COc1ccc(-n2cccc2/C=N\c2ccccc2Cl)cc1 ZINC000408954367 257225245 /nfs/dbraw/zinc/22/52/45/257225245.db2.gz SQKXCXSMEGSAAS-MOSHPQCFSA-N 0 0 310.784 4.890 40 30 DJEBRN CC(=O)c1cccc(N=Cc2ccc(N3CCCCC3)cc2)c1 ZINC000408959618 257225572 /nfs/dbraw/zinc/22/55/72/257225572.db2.gz CAZFZXSQTWLIRF-RCCKNPSSSA-N 0 0 306.409 4.630 40 30 DJEBRN COc1ccc(/N=C\c2cccn2-c2ccc(Cl)cc2)cc1 ZINC000408857904 257225845 /nfs/dbraw/zinc/22/58/45/257225845.db2.gz PUFWEYVUQFWUJS-MOSHPQCFSA-N 0 0 310.784 4.890 40 30 DJEBRN C=CCc1cc(/C=N\c2cc(C)ccc2C)cc(OCC)c1O ZINC000408855882 257225862 /nfs/dbraw/zinc/22/58/62/257225862.db2.gz HQYXFYPVDGFIFR-BKUYFWCQSA-N 0 0 309.409 4.887 40 30 DJEBRN Clc1ccc(/N=C\c2ccc(N3CCCC3)o2)c(Cl)c1 ZINC000408856903 257226289 /nfs/dbraw/zinc/22/62/89/257226289.db2.gz LZKGAOZKDVXYRA-ZDLGFXPLSA-N 0 0 309.196 4.937 40 30 DJEBRN CC(=O)c1cccc(N=Cc2ccc(N3CCCC3)c(C)c2)c1 ZINC000408845403 257226394 /nfs/dbraw/zinc/22/63/94/257226394.db2.gz GQFYVPGBFHWWNZ-STZFKDTASA-N 0 0 306.409 4.548 40 30 DJEBRN CCC(=CC(=O)c1ccncc1)Nc1cc(C)ccc1Cl ZINC000408751409 257226872 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Cc1cc(/C=C/C(=O)c2ccccc2)c(C)n1-c1ccccc1 ZINC000408618167 257229290 /nfs/dbraw/zinc/22/92/90/257229290.db2.gz CLWJQCDAFRVAKU-BUHFOSPRSA-N 0 0 301.389 4.990 40 30 DJEBRN CCC(C)(C)[C@@H]1CCC(=O)C(=CNc2ccc(OC)cc2)C1 ZINC000408564239 257229659 /nfs/dbraw/zinc/22/96/59/257229659.db2.gz WZWBJVAAQNILRP-SZGUKTLCSA-N 0 0 301.430 4.796 40 30 DJEBRN CCC(C)(C)[C@H]1CCC(=O)C(=CNc2cc(C)ccc2O)C1 ZINC000408564181 257229701 /nfs/dbraw/zinc/22/97/01/257229701.db2.gz VWBZQEBIRJHRDA-ZQHYZAEZSA-N 0 0 301.430 4.802 40 30 DJEBRN CCCCCCCCOc1c(Cl)cc(/C=N\O)cc1OC ZINC000408541289 257230146 /nfs/dbraw/zinc/23/01/46/257230146.db2.gz YWEIONOUGKBOMM-PDGQHHTCSA-N 0 0 313.825 4.896 40 30 DJEBRN Cc1ccc(COc2c(Cl)cc(/C=N/O)cc2Cl)cc1 ZINC000216848819 257230776 /nfs/dbraw/zinc/23/07/76/257230776.db2.gz PKCIHRBHBXVXTO-QGMBQPNBSA-N 0 0 310.180 4.689 40 30 DJEBRN CCOc1cc(/C=N\O)ccc1OCc1cccc2ccccc21 ZINC000100250364 257230932 /nfs/dbraw/zinc/23/09/32/257230932.db2.gz IQAIVSSNQSYUFF-BKUYFWCQSA-N 0 0 321.376 4.626 40 30 DJEBRN 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181069005 /nfs/dbraw/zinc/06/90/05/181069005.db2.gz FZOWADKCRJKMDU-MTQWCTHYSA-N 0 0 302.458 4.983 40 30 biogenic DJEBRN C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12 ZINC000004215173 181085342 /nfs/dbraw/zinc/08/53/42/181085342.db2.gz IVFYLRMMHVYGJH-PVPPCFLZSA-N 0 0 316.485 4.515 40 30 world DJEBRN CC1(C)[C@H]2C[C@@H]1C(/C=N/N1C=Nc3c4ccccc4[nH]c3C1)=CC2 ZINC000004859900 181164332 /nfs/dbraw/zinc/16/43/32/181164332.db2.gz STNFZOMPBNSKOK-GQXOVERPSA-N 0 0 318.424 4.622 40 30 DJEBRN Cc1nc2c(c3c4ccccc4n(CCC#N)c31)CCC(C)(C)C2 ZINC000004907183 181171392 /nfs/dbraw/zinc/17/13/92/181171392.db2.gz WUZLQORUQPMUKY-UHFFFAOYSA-N 0 0 317.436 4.927 40 30 DJEBRN N#Cc1ccc(C=NNc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000004919655 181173126 /nfs/dbraw/zinc/17/31/26/181173126.db2.gz ZQRNXQZNMKLZMP-UFWORHAWSA-N 0 0 324.598 4.964 40 30 DJEBRN Cc1sc(NC(=O)/C=C/c2ccccc2Cl)c(C#N)c1C ZINC000005144862 181209219 /nfs/dbraw/zinc/20/92/19/181209219.db2.gz VIEXZGYJPCHJGS-BQYQJAHWSA-N 0 0 316.813 4.542 40 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DJEBRN CCc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 ZINC000006542758 181352505 /nfs/dbraw/zinc/35/25/05/181352505.db2.gz MRDARSMJVDFXAT-KPKJPENVSA-N 0 0 315.210 4.908 40 30 DJEBRN C=CCOc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 ZINC000223098506 201632157 /nfs/dbraw/zinc/63/21/57/201632157.db2.gz LIUNLUOIYUKTSK-UHFFFAOYSA-N 0 0 321.420 4.702 40 30 DJEBRN CC(C)c1cc2c(cc1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2 ZINC000013302375 181842192 /nfs/dbraw/zinc/84/21/92/181842192.db2.gz YPWYNONCSGZEQQ-ICSRJNTNSA-N 0 0 300.442 4.725 40 30 biogenic,in-vitro DJEBRN COc1ccccc1/C(=N/c1ccccc1)N(O)c1ccccc1 ZINC000016954923 182065582 /nfs/dbraw/zinc/06/55/82/182065582.db2.gz SFXYZJAJGUXDGV-MRCUWXFGSA-N 0 0 318.376 4.669 40 30 DJEBRN CC1(C)C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21 ZINC000016973041 182067398 /nfs/dbraw/zinc/06/73/98/182067398.db2.gz VHCIXWBMTZRLND-GXDHUFHOSA-N 0 0 307.349 4.542 40 30 DJEBRN COc1ccc2ccccc2c1[C@@H]1c2ccccc2CC/C1=N/O ZINC000017060842 182074182 /nfs/dbraw/zinc/07/41/82/182074182.db2.gz ZEQNGVUZHLTMJU-AFHODHPKSA-N 0 0 317.388 4.757 40 30 DJEBRN O=C(/C(=C\c1ccc(O)cc1)c1ccccc1)c1ccccc1 ZINC000017212257 182079968 /nfs/dbraw/zinc/07/99/68/182079968.db2.gz RZBABEFHJKXEBA-HKWRFOASSA-N 0 0 300.357 4.816 40 30 DJEBRN COc1ccc2c(c1)Cc1sc(/N=C/c3ccc(C)cc3)nc1-2 ZINC000018089885 182092864 /nfs/dbraw/zinc/09/28/64/182092864.db2.gz FZGMJZDHGIKTGD-RGVLZGJSSA-N 0 0 320.417 4.782 40 30 DJEBRN O=C(/C=C\C=C/c1ccccc1)c1ccc(Br)cc1 ZINC000031669915 182619644 /nfs/dbraw/zinc/61/96/44/182619644.db2.gz WCJMWFPTUMNNOI-XEQVNJCQSA-N 0 0 313.194 4.901 40 30 DJEBRN N#Cc1ccc(Br)cc1NCc1cccc(Cl)c1 ZINC000039956484 183024256 /nfs/dbraw/zinc/02/42/56/183024256.db2.gz YDQURMSZQPGLGO-UHFFFAOYSA-N 0 0 321.605 4.586 40 30 DJEBRN Fc1ccc(COc2cccc(C=NNc3ccccc3)c2)cc1 ZINC000058822476 184129506 /nfs/dbraw/zinc/12/95/06/184129506.db2.gz JCGNIIPNTWCECE-HYARGMPZSA-N 0 0 320.367 4.851 40 30 DJEBRN C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C ZINC000059542344 184139748 /nfs/dbraw/zinc/13/97/48/184139748.db2.gz DNZAUZMYWADSJC-TVWVXWENSA-N 0 0 300.486 4.784 40 30 DJEBRN CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C ZINC000119256800 256585755 /nfs/dbraw/zinc/58/57/55/256585755.db2.gz PMEUSGISYZOLDT-CCOGIYSMSA-N 0 0 316.485 4.756 40 30 DJEBRN C=CCOc1ccc(C2Nc3cccc4cccc(c43)N2)cc1 ZINC000070453943 257127926 /nfs/dbraw/zinc/12/79/26/257127926.db2.gz LOJXIESRMWCZBX-UHFFFAOYSA-N 0 0 302.377 4.941 40 30 DJEBRN N#Cc1cn(CCOc2cccc3ccccc32)c2ccccc12 ZINC000007099398 257218730 /nfs/dbraw/zinc/21/87/30/257218730.db2.gz MQDRAGZLLLVEBB-UHFFFAOYSA-N 0 0 312.372 4.745 40 30 DJEBRN Cc1cc(Br)ccc1NC=CC(=O)c1cccs1 ZINC000409355778 257220234 /nfs/dbraw/zinc/22/02/34/257220234.db2.gz DTVGWGQUIUDDQQ-VOTSOKGWSA-N 0 0 322.227 4.628 40 30 DJEBRN Cc1ccc(/C=C2\Cc3ccccc3C2=O)cc1Br ZINC000409367468 257220331 /nfs/dbraw/zinc/22/03/31/257220331.db2.gz AOVMTCFTZMLBLB-RIYZIHGNSA-N 0 0 313.194 4.580 40 30 DJEBRN COc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OC ZINC000409208854 257220675 /nfs/dbraw/zinc/22/06/75/257220675.db2.gz ANGBUZCMPHZWHK-VXLYETTFSA-N 0 0 303.789 4.725 40 30 DJEBRN C[C@@H](O)c1cccc(NC=CC(=O)c2cccc3ccccc32)c1 ZINC000409181437 257221043 /nfs/dbraw/zinc/22/10/43/257221043.db2.gz ACWMDRYEVJRPLS-RDRICISKSA-N 0 0 317.388 4.702 40 30 DJEBRN COc1ccccc1NC=CC(=O)c1ccc(Cl)cc1Cl ZINC000409176157 257221239 /nfs/dbraw/zinc/22/12/39/257221239.db2.gz IXYBYHOQGLSXEM-CMDGGOBGSA-N 0 0 322.191 4.811 40 30 DJEBRN COc1cccc(NC=CC(=O)c2cccc3ccccc32)c1 ZINC000409179262 257221287 /nfs/dbraw/zinc/22/12/87/257221287.db2.gz LHTPSAXZCRLKGR-OUKQBFOZSA-N 0 0 303.361 4.657 40 30 DJEBRN CCOc1ccc(Cl)cc1/C=N/c1ccc([N+](=O)[O-])cc1C ZINC000409102867 257222684 /nfs/dbraw/zinc/22/26/84/257222684.db2.gz UMPMQFMBNLXVBE-VCHYOVAHSA-N 0 0 318.760 4.706 40 30 DJEBRN C=CCc1cc(CNc2ccccc2CC)cc(OCC)c1O ZINC000409109268 257222717 /nfs/dbraw/zinc/22/27/17/257222717.db2.gz ARXCXKYKOYKZIK-UHFFFAOYSA-N 0 0 311.425 4.694 40 30 DJEBRN CCOc1cc2c(cc1/C=N/c1ccc(C)c(Cl)c1)OCO2 ZINC000409100060 257222748 /nfs/dbraw/zinc/22/27/48/257222748.db2.gz PNBUPYZHXDLJEO-DJKKODMXSA-N 0 0 317.772 4.526 40 30 DJEBRN CCOc1cc2c(cc1/C=N\c1cccc3ccccc31)OCO2 ZINC000409093525 257223313 /nfs/dbraw/zinc/22/33/13/257223313.db2.gz AKJZNZNNOWFNCM-MTJSOVHGSA-N 0 0 319.360 4.718 40 30 DJEBRN COc1cccc(Oc2ccc(/N=C/c3cccn3C)cc2)c1 ZINC000409094709 257223500 /nfs/dbraw/zinc/22/35/00/257223500.db2.gz FPYFSMNPUBCDJD-XSFVSMFZSA-N 0 0 306.365 4.577 40 30 DJEBRN CC[C@H](C)c1ccc(/N=C\c2cc3c(cc2OC)OCO3)cc1 ZINC000409065988 257223577 /nfs/dbraw/zinc/22/35/77/257223577.db2.gz ADCSNTLCGRVRTJ-GHOUAXAESA-N 0 0 311.381 4.688 40 30 DJEBRN COc1ccc(Cl)cc1/N=C/c1ccc2ccccc2c1O ZINC000409061125 257223608 /nfs/dbraw/zinc/22/36/08/257223608.db2.gz VTMIYZRMSFAINI-RGVLZGJSSA-N 0 0 311.768 4.958 40 30 DJEBRN Oc1cc(Cl)ccc1/N=C\c1ccc(N2CCCC2)c(F)c1 ZINC000409065236 257223621 /nfs/dbraw/zinc/22/36/21/257223621.db2.gz GYYATNBERDMDHR-JAIQZWGSSA-N 0 0 318.779 4.536 40 30 DJEBRN CC(C)(C)c1ccc(/N=C\c2ccc(N3CCOCC3)cc2)cc1 ZINC000409093635 257223638 /nfs/dbraw/zinc/22/36/38/257223638.db2.gz AWORFTGWPYUTGZ-JWGURIENSA-N 0 0 322.452 4.571 40 30 DJEBRN CC[C@@H](C)Oc1ccc(/C=N\c2cccc(O)c2)cc1Cl ZINC000409014983 257224122 /nfs/dbraw/zinc/22/41/22/257224122.db2.gz RBHRWFKYJUMOTE-ZDFPAGSVSA-N 0 0 303.789 4.974 40 30 DJEBRN O/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1F ZINC000409045012 257224139 /nfs/dbraw/zinc/22/41/39/257224139.db2.gz XJLFZVWYESJHBU-CNHKJKLMSA-N 0 0 314.143 4.520 40 30 DJEBRN Cc1ccccc1/N=C\c1cccn1-c1ccc(N(C)C)cc1 ZINC000408955264 257225196 /nfs/dbraw/zinc/22/51/96/257225196.db2.gz WRGSGTXRUNONGI-QNGOZBTKSA-N 0 0 303.409 4.602 40 30 DJEBRN CCOc1ccccc1/N=C\c1ccc(N2CCCCC2)cc1 ZINC000408960220 257225284 /nfs/dbraw/zinc/22/52/84/257225284.db2.gz JUBHYTCMMGOMGO-PGMHBOJBSA-N 0 0 308.425 4.826 40 30 DJEBRN FC(F)(F)c1ccc(NN=Cc2ccc(Cl)s2)cc1 ZINC000408931174 257225394 /nfs/dbraw/zinc/22/53/94/257225394.db2.gz IAFIVEQPLRVVJX-IDUWFGFVSA-N 0 0 304.724 4.866 40 30 DJEBRN Fc1cccc(Cl)c1C=NNc1ccc(C(F)(F)F)cc1 ZINC000408936772 257225442 /nfs/dbraw/zinc/22/54/42/257225442.db2.gz PWBWJNXJIRSWOF-ZBKNUEDVSA-N 0 0 316.685 4.944 40 30 DJEBRN Cc1cc(/C=N/N(c2ccccc2)c2ccccc2)c(C)n1C ZINC000408783127 257226517 /nfs/dbraw/zinc/22/65/17/257226517.db2.gz LAYRJAXZXGYLAF-RCCKNPSSSA-N 0 0 303.409 4.814 40 30 DJEBRN Cc1c(/C=C2\Sc3ccccc3C2=O)c2ccccc2n1C ZINC000408820025 257226892 /nfs/dbraw/zinc/22/68/92/257226892.db2.gz UQZPHLQWXFRNLS-WQRHYEAKSA-N 0 0 305.402 4.816 40 30 DJEBRN COc1ccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)cc1 ZINC000408737995 257227132 /nfs/dbraw/zinc/22/71/32/257227132.db2.gz HMLGDUQRPRCNKX-KGENOOAVSA-N 0 0 304.393 4.853 40 30 DJEBRN C=CCc1cc(C(=O)Nc2cc(Cl)ccc2C)ccc1OC ZINC000408703852 257228368 /nfs/dbraw/zinc/22/83/68/257228368.db2.gz ZSJCNZRQQQNFNV-UHFFFAOYSA-N 0 0 315.800 4.638 40 30 DJEBRN N#Cc1ccccc1CO/N=C/c1ccc(-c2ccccc2)cc1 ZINC000408593515 257228993 /nfs/dbraw/zinc/22/89/93/257228993.db2.gz AHJQBDUIHLWUTP-HZHRSRAPSA-N 0 0 312.372 4.776 40 30 DJEBRN CC(C)n1cc(/C=N/OCc2ccccc2C#N)c2ccccc21 ZINC000408597170 257229112 /nfs/dbraw/zinc/22/91/12/257229112.db2.gz XXBYPVJUPKLLIK-WSDLNYQXSA-N 0 0 317.392 4.645 40 30 DJEBRN C#CCn1cc(CNc2ccc(F)c(Cl)c2)c2ccccc21 ZINC000408602975 257229176 /nfs/dbraw/zinc/22/91/76/257229176.db2.gz AAPMWHRUZVYJDR-UHFFFAOYSA-N 0 0 312.775 4.679 40 30 DJEBRN Cc1cc(/C=N/c2oc(C)c(C)c2C#N)c(C)n1-c1ccccc1 ZINC000408590954 257229417 /nfs/dbraw/zinc/22/94/17/257229417.db2.gz RLRAZRKHUQADDN-WSDLNYQXSA-N 0 0 317.392 4.926 40 30 DJEBRN COc1cc(C)c(/C=N/c2cccc(Cl)c2C)cc1OC ZINC000408549004 257230260 /nfs/dbraw/zinc/23/02/60/257230260.db2.gz PFFAVEWMXOQWPW-VXLYETTFSA-N 0 0 303.789 4.725 40 30 DJEBRN CCCC/N=C1\S/C(=C\c2ccccc2)C(=O)N1CCCC ZINC000005552181 257231473 /nfs/dbraw/zinc/23/14/73/257231473.db2.gz IEVFSWWJMDNLFK-JHHNDBJRSA-N 0 0 316.470 4.559 40 30 DJEBRN Oc1ccccc1/N=C/c1ccc(/C=N/c2ccccc2O)s1 ZINC000169502984 340526825 /nfs/dbraw/zinc/52/68/25/340526825.db2.gz RHJIOVOWEUNXJD-AYKLPDECSA-N 0 0 322.389 4.661 40 30 DJEBRN C(=N\N(Cc1ccccc1)Cc1ccccc1)\c1ccccc1 ZINC000004991517 518380608 /nfs/dbraw/zinc/38/06/08/518380608.db2.gz GLRHIFIUOXQKIX-JWGURIENSA-N 0 0 300.405 4.723 40 30 DJEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1nc3ccccc3s1)C2 ZINC000027587664 518658909 /nfs/dbraw/zinc/65/89/09/518658909.db2.gz WCXFXJVDGMDUHM-KZULUSFZSA-N 0 0 312.438 4.617 40 30 DJEBRN C=CCn1c(-c2ccccc2)c(C)sc1=Nc1cccc(O)c1 ZINC000026570165 519120467 /nfs/dbraw/zinc/12/04/67/519120467.db2.gz VIBBXKBXPKHQQI-UHFFFAOYSA-O 0 0 323.441 4.646 40 30 DJEBRN CC(C)c1cc2c(cc1O)[C@@]1(C=O)CCCC(C)(C)[C@H]1CC2 ZINC000013302381 519833762 /nfs/dbraw/zinc/83/37/62/519833762.db2.gz YPWYNONCSGZEQQ-QUCCMNQESA-N 0 0 300.442 4.725 40 30 biogenic,in-vitro DJEBRN CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 ZINC000038143761 519962208 /nfs/dbraw/zinc/96/22/08/519962208.db2.gz LGZSMXJRMTYABD-MDZDMXLPSA-N 0 0 304.430 4.819 40 30 endogenous,in-man DJEBRN Cc1ccc(C)c(/N=C/c2ccc([O-])c(Br)c2)c1 ZINC000005541930 563921058 /nfs/dbraw/zinc/92/10/58/563921058.db2.gz JVDWNQBKCARHDR-RQZCQDPDSA-N 0 0 304.187 4.522 40 30 DJEBRN CC(C)Cc1ccc(C(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000012368716 563366916 /nfs/dbraw/zinc/36/69/16/563366916.db2.gz FCKXLIVUBCYENE-FLIBITNWSA-N 0 0 309.365 4.689 40 30 DJEBRN Oc1ccccc1C=Nc1ccc2[nH]c(-c3ccccc3)nc2c1 ZINC000013233960 563380377 /nfs/dbraw/zinc/38/03/77/563380377.db2.gz ASLCKWRMGMPQIX-FYJGNVAPSA-N 0 0 313.360 4.686 40 30 DJEBRN CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000013408489 563381176 /nfs/dbraw/zinc/38/11/76/563381176.db2.gz STRCYECQHUNYRH-ZKHIMWLXSA-N 0 0 314.469 4.724 40 30 DJEBRN CCCCCCCCCCCCS[C@@H]1CCS(=O)(=O)C1 ZINC000100838834 563454704 /nfs/dbraw/zinc/45/47/04/563454704.db2.gz ZYABPBGMFZPRAG-MRXNPFEDSA-N 0 0 320.564 4.828 40 30 DJEBRN CCN1c2ccccc2C=C/C1=C\C=C\C(=O)c1ccccc1 ZINC000036294021 563454735 /nfs/dbraw/zinc/45/47/35/563454735.db2.gz CRCANOZHUHILNH-VICMEDRSSA-N 0 0 301.389 4.863 40 30 DJEBRN CCN(CC)c1ccc(/C=N/c2ccc(F)c(F)c2F)cc1 ZINC000000033937 563499132 /nfs/dbraw/zinc/49/91/32/563499132.db2.gz RCZJFRXECPISQE-SRZZPIQSSA-N 0 0 306.331 4.701 40 30 DJEBRN COc1ccccc1C(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000071977150 563501281 /nfs/dbraw/zinc/50/12/81/563501281.db2.gz ZYNADQODNADXOG-VQHVLOKHSA-N 0 0 307.176 4.898 40 30 DJEBRN Oc1ccccc1/C=N\c1ccccc1/N=C\c1ccccc1O ZINC000100015840 563528268 /nfs/dbraw/zinc/52/82/68/563528268.db2.gz HXFYGSOGECBSOY-JZTLMNBPSA-N 0 0 316.360 4.599 40 30 DJEBRN Cc1ccc([C@@H]2CC(=O)C3C=Nc4ccccc4N=C3C2)s1 ZINC000095117785 563528790 /nfs/dbraw/zinc/52/87/90/563528790.db2.gz ZLCMQEHBMQQAAT-LBPRGKRZSA-N 0 0 308.406 4.585 40 30 DJEBRN CCOc1ccc(/N=C\c2ccc(Cl)c(Cl)c2)c(O)c1 ZINC000100344904 563549815 /nfs/dbraw/zinc/54/98/15/563549815.db2.gz AUISBXAVZZRMPC-NVMNQCDNSA-N 0 0 310.180 4.848 40 30 DJEBRN Clc1ccc(/C=N\CC/N=C\c2ccc(Cl)cc2)cc1 ZINC000100399423 563550436 /nfs/dbraw/zinc/55/04/36/563550436.db2.gz VMWYCJFPSDIEJB-YZLQMOBTSA-N 0 0 305.208 4.531 40 30 DJEBRN CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000100490754 563550942 /nfs/dbraw/zinc/55/09/42/563550942.db2.gz NNJAFVSACXMXSE-WPCJYRINSA-N 0 0 314.469 4.579 40 30 DJEBRN CCCCCCCCCCNC(=S)Nc1nc(C)cs1 ZINC000100950731 563554786 /nfs/dbraw/zinc/55/47/86/563554786.db2.gz DLJYIEVTAJLIAP-UHFFFAOYSA-N 0 0 313.536 4.879 40 30 DJEBRN O=C1c2ccccc2/C(=N\c2cccc(F)c2)[C@H]1c1ccccc1 ZINC000103881340 563561679 /nfs/dbraw/zinc/56/16/79/563561679.db2.gz HBDDMBAXVKBYHQ-VKQKAZQBSA-N 0 0 315.347 4.927 40 30 DJEBRN C(=N\c1ccc2c(c1)Cc1ccccc1-2)\c1ccc2c(c1)OCO2 ZINC000104180809 563563038 /nfs/dbraw/zinc/56/30/38/563563038.db2.gz XEWSLOIIWXNBCA-UUYOSTAYSA-N 0 0 313.356 4.737 40 30 DJEBRN CC(=O)Nc1ccc(/C=N\c2cc(C(C)C)c(O)cc2C)cc1 ZINC000104345123 563564440 /nfs/dbraw/zinc/56/44/40/563564440.db2.gz IJCIRMZRBXJGSI-JAIQZWGSSA-N 0 0 310.397 4.533 40 30 DJEBRN Cc1ccc2[nH]c(=NN=Cc3ccc(Cl)cc3)sc2c1 ZINC000226096182 563604269 /nfs/dbraw/zinc/60/42/69/563604269.db2.gz 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257224739 /nfs/dbraw/zinc/22/47/39/257224739.db2.gz BAUPSJAKHNHKJT-HMMYKYKNSA-N 0 0 305.381 4.518 40 30 DJEBRN COc1cccc(/C=N\c2ccc(Cl)cc2)c1OC(C)C ZINC000409008955 257224965 /nfs/dbraw/zinc/22/49/65/257224965.db2.gz ARJSUURXISWTGP-ODLFYWEKSA-N 0 0 303.789 4.886 40 30 DJEBRN CCOc1ccc(C=NNc2ccc(C(F)(F)F)cc2)cc1 ZINC000408932218 257225100 /nfs/dbraw/zinc/22/51/00/257225100.db2.gz BPFQTOZXJUSXBW-JAIQZWGSSA-N 0 0 308.303 4.550 40 30 DJEBRN CSc1ccc(C=NNc2ccc(C(F)(F)F)cc2)cc1 ZINC000408935830 257225165 /nfs/dbraw/zinc/22/51/65/257225165.db2.gz OCCWWXQTXUBCKB-GRSHGNNSSA-N 0 0 310.344 4.873 40 30 DJEBRN CC(=O)c1cccc(N=Cc2ccc(N3CCCC3)cc2C)c1 ZINC000408959750 257225195 /nfs/dbraw/zinc/22/51/95/257225195.db2.gz FDFSBVMRYZZQCJ-KGENOOAVSA-N 0 0 306.409 4.548 40 30 DJEBRN Cc1ccc(C)c(/N=C\c2cccn2-c2ccc(N(C)C)cc2)c1 ZINC000408950913 257225267 /nfs/dbraw/zinc/22/52/67/257225267.db2.gz GTMIGCXKFSCPIZ-JCMHNJIXSA-N 0 0 317.436 4.911 40 30 DJEBRN CCOc1cccc(/N=C\c2ccc(N3CCCC3)cc2C)c1 ZINC000408960056 257225375 /nfs/dbraw/zinc/22/53/75/257225375.db2.gz IRXHMFHLMQIHJO-QNGOZBTKSA-N 0 0 308.425 4.745 40 30 DJEBRN Fc1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1Cl ZINC000408960442 257225445 /nfs/dbraw/zinc/22/54/45/257225445.db2.gz LUDNGYJWBMCSER-UDWIEESQSA-N 0 0 302.780 4.830 40 30 DJEBRN Cc1cc(N2CCCC2)ccc1/C=N/c1ccc([N+](=O)[O-])cc1C ZINC000408960294 257225568 /nfs/dbraw/zinc/22/55/68/257225568.db2.gz KVERTBMZFZUQOG-DEDYPNTBSA-N 0 0 323.396 4.562 40 30 DJEBRN Cc1ccc(/N=C2\S/C(=C/c3ccccc3C)C(=O)N2C)cc1 ZINC000408910399 257225818 /nfs/dbraw/zinc/22/58/18/257225818.db2.gz ICIZEKHJVKVJOU-QHHAONBESA-N 0 0 322.433 4.537 40 30 DJEBRN CC(C)N1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccccc1 ZINC000408906385 257225874 /nfs/dbraw/zinc/22/58/74/257225874.db2.gz IYZVSSLAERCRCE-YWKYIXQJSA-N 0 0 322.433 4.699 40 30 DJEBRN C=CCc1cc(C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC ZINC000408703427 257228334 /nfs/dbraw/zinc/22/83/34/257228334.db2.gz RMWGYKKNWUZHCC-UHFFFAOYSA-N 0 0 315.800 4.638 40 30 DJEBRN CCn1c2ccccc2nc1NN=Cc1cccc2ccccc12 ZINC000408692010 257228760 /nfs/dbraw/zinc/22/87/60/257228760.db2.gz BEZMQERRUALGKK-KGENOOAVSA-N 0 0 314.392 4.655 40 30 DJEBRN Cc1cc(Br)ccc1NC=CC(=O)c1ccccc1 ZINC000408562809 257229656 /nfs/dbraw/zinc/22/96/56/257229656.db2.gz CXOVLGJGBGZNIC-MDZDMXLPSA-N 0 0 316.198 4.566 40 30 DJEBRN COc1cc(C)c(/C=N/c2cccc3ccccc32)cc1OC ZINC000408549817 257230436 /nfs/dbraw/zinc/23/04/36/257230436.db2.gz ZPUORTRWKZMFMK-FYJGNVAPSA-N 0 0 305.377 4.916 40 30 DJEBRN CCOc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1 ZINC000071977041 184917344 /nfs/dbraw/zinc/91/73/44/184917344.db2.gz ADUSEEYZYMDHMQ-ZHACJKMWSA-N 0 0 304.748 4.774 40 30 DJEBRN CCCCCCCCOC(=O)C(=O)OCCCCCCCC ZINC000100075628 332207233 /nfs/dbraw/zinc/20/72/33/332207233.db2.gz PEJVLWCOQVHCAF-UHFFFAOYSA-N 0 0 314.466 4.794 40 30 DJEBRN O=[N+]([O-])c1cccc(S/N=C/c2c(O)ccc3ccccc32)c1 ZINC000104156567 332244214 /nfs/dbraw/zinc/24/42/14/332244214.db2.gz CZKNPCSWNBMVTO-WOJGMQOQSA-N 0 0 324.361 4.580 40 30 DJEBRN C=CCCCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000006692218 518700556 /nfs/dbraw/zinc/70/05/56/518700556.db2.gz LWMVALWFHQJPNW-UHFFFAOYSA-N 0 0 304.390 4.840 40 30 DJEBRN Cc1cccc(C)c1NC(=S)N/N=C1/C[C@H](C)CC(C)(C)C1 ZINC000035485541 524298708 /nfs/dbraw/zinc/29/87/08/524298708.db2.gz NXNPCUSZAZQUBR-BMOWLENRSA-N 0 0 317.502 4.792 40 30 DJEBRN Cc1ccccc1/C=C/C(=O)c1ccc(Br)cc1 ZINC000032185668 525038978 /nfs/dbraw/zinc/03/89/78/525038978.db2.gz SNTCDFZAEZCHBV-DHZHZOJOSA-N 0 0 301.183 4.654 40 30 DJEBRN Oc1cc2ccccc2cc1C=NN=c1[nH]c2ccccc2s1 ZINC000020534092 526338557 /nfs/dbraw/zinc/33/85/57/526338557.db2.gz PTOCIYZWAIGVKU-YBFXNURJSA-N 0 0 319.389 4.601 40 30 DJEBRN Cc1cc(Cl)c(O)c(/C=N/c2ccccc2N2CCCC2)c1 ZINC000000569674 563267171 /nfs/dbraw/zinc/26/71/71/563267171.db2.gz WRVHUMGHGAUSAE-UDWIEESQSA-N 0 0 314.816 4.705 40 30 DJEBRN Cc1cc(N2CCCC2)ccc1/C=N/c1ccc(F)cc1F ZINC000001095141 563277263 /nfs/dbraw/zinc/27/72/63/563277263.db2.gz NJTFNNKLALZVSA-CIAFOILYSA-N 0 0 300.352 4.624 40 30 DJEBRN O/N=C(\c1ccccc1)c1ccc2c3c(ccc2Cl)CCc31 ZINC000008628522 563348782 /nfs/dbraw/zinc/34/87/82/563348782.db2.gz ZJPGOPIPZUIRGU-XUTLUUPISA-N 0 0 307.780 4.818 40 30 DJEBRN Cc1ccc(C)n1-c1ccc(/N=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000012934192 563375232 /nfs/dbraw/zinc/37/52/32/563375232.db2.gz KJKGVULYKUEDGX-MOSHPQCFSA-N 0 0 319.364 4.753 40 30 DJEBRN CC1(c2ccccc2)CC(/C(=N\O)c2cc3ccccc3o2)C1 ZINC000015230052 563408455 /nfs/dbraw/zinc/40/84/55/563408455.db2.gz XDDAYFAEQGVCGV-XUTLUUPISA-N 0 0 305.377 4.979 40 30 DJEBRN CCC/C(=N\N=C(\CCC)c1ccccc1O)c1ccccc1O ZINC000017379349 563415066 /nfs/dbraw/zinc/41/50/66/563415066.db2.gz KVJBNUUWBZJIMS-QGFZOGOGSA-N 0 0 324.424 4.891 40 30 DJEBRN CCOc1ccc(NC=CC(=O)c2ccc(Cl)cc2)cc1 ZINC000032100108 563441349 /nfs/dbraw/zinc/44/13/49/563441349.db2.gz SJAQCMAGUAUQCD-VAWYXSNFSA-N 0 0 301.773 4.547 40 30 DJEBRN C[C@H]1CCc2nc(Cl)c(C#N)c(-c3cccc(F)c3)c2C1 ZINC000096511112 563486178 /nfs/dbraw/zinc/48/61/78/563486178.db2.gz OOKLBFKCPGKPTD-JTQLQIEISA-N 0 0 300.764 4.538 40 30 DJEBRN Cc1cccc(CN=Nc2c(Cl)cc(Cl)cc2Cl)n1 ZINC000096372346 563536573 /nfs/dbraw/zinc/53/65/73/563536573.db2.gz XASHWWOTRAXSPQ-IDUWFGFVSA-N 0 0 314.603 4.796 40 30 DJEBRN C=CCOc1cccc(NC(=O)C2(c3ccccc3)CCCC2)c1 ZINC000223539076 563543449 /nfs/dbraw/zinc/54/34/49/563543449.db2.gz TXIZMHKYOAJVHL-UHFFFAOYSA-N 0 0 321.420 4.702 40 30 DJEBRN CCOc1ccc(/N=C/c2c(Cl)cccc2Cl)c(O)c1 ZINC000100344895 563549854 /nfs/dbraw/zinc/54/98/54/563549854.db2.gz KJRJCLGGJCCECD-GIJQJNRQSA-N 0 0 310.180 4.848 40 30 DJEBRN Oc1ccccc1/C=N/c1cccc(-c2nc3ccccc3[nH]2)c1 ZINC000100456857 563550828 /nfs/dbraw/zinc/55/08/28/563550828.db2.gz UVEIHYNTLWNRIH-FYJGNVAPSA-N 0 0 313.360 4.686 40 30 DJEBRN CC(=O)Nc1ccc2c(c1)/C(=N\c1ccccc1)c1ccccc1-2 ZINC000102832281 563560164 /nfs/dbraw/zinc/56/01/64/563560164.db2.gz JZPBHVHOUJWMJW-LNVKXUELSA-N 0 0 312.372 4.795 40 30 DJEBRN O=C1c2ccccc2/C(=N\c2cccc(F)c2)[C@@H]1c1ccccc1 ZINC000103881346 563561635 /nfs/dbraw/zinc/56/16/35/563561635.db2.gz HBDDMBAXVKBYHQ-YFJJEWJYSA-N 0 0 315.347 4.927 40 30 DJEBRN Cc1ccccc1/N=C(\c1ccccc1)N(O)c1ccccc1 ZINC000104118011 563562600 /nfs/dbraw/zinc/56/26/00/563562600.db2.gz YESUADOSEGQLGS-QZQOTICOSA-N 0 0 302.377 4.969 40 30 DJEBRN Cc1ccc(C(=O)O/N=C2/CCC/C2=C/c2ccccc2)cc1 ZINC000104281854 563563888 /nfs/dbraw/zinc/56/38/88/563563888.db2.gz JFHSIFOBUNRDQH-RGVPDMEESA-N 0 0 305.377 4.775 40 30 DJEBRN O/N=C\c1cc(Cl)ccc1OCc1cccc2ccccc21 ZINC000100250107 563590233 /nfs/dbraw/zinc/59/02/33/563590233.db2.gz LOJFEEAHRJOSBF-JAIQZWGSSA-N 0 0 311.768 4.880 40 30 DJEBRN CC1=C[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]32)CC1=O ZINC000118929305 563593970 /nfs/dbraw/zinc/59/39/70/563593970.db2.gz TVTSDURKYARCML-DGONOLKGSA-N 0 0 316.485 4.515 40 30 DJEBRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000245239012 563605271 /nfs/dbraw/zinc/60/52/71/563605271.db2.gz DNZAUZMYWADSJC-CZUPSRJTSA-N 0 0 300.486 4.784 40 30 DJEBRN C[C@H]1CCc2c(C#N)c(/N=C/c3ccc(N(C)C)cc3)sc2C1 ZINC000000411705 563608309 /nfs/dbraw/zinc/60/83/09/563608309.db2.gz NAAGCSOSLVLPBR-XMOVILSBSA-N 0 0 323.465 4.561 40 30 DJEBRN C=CCOc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1OC ZINC000008371765 563615792 /nfs/dbraw/zinc/61/57/92/563615792.db2.gz CDEDAWUXBVZFMA-UDWIEESQSA-N 0 0 315.800 4.972 40 30 DJEBRN C=CCn1c(-c2ccccc2)csc1=Nc1ccc(C)cc1 ZINC000000352729 563616089 /nfs/dbraw/zinc/61/60/89/563616089.db2.gz RVGWWYBXBYRHCU-UHFFFAOYSA-O 0 0 307.442 4.941 40 30 DJEBRN CCCCCCCOc1ccc(C(=O)NCc2ccco2)cc1 ZINC000100153270 563628864 /nfs/dbraw/zinc/62/88/64/563628864.db2.gz ZHSYZAZPTPZFRR-UHFFFAOYSA-N 0 0 315.413 4.559 40 30 DJEBRN CCOc1ccc(Br)cc1/C=N/c1ccc(C)cc1 ZINC000006963868 563639547 /nfs/dbraw/zinc/63/95/47/563639547.db2.gz CUMPLJJJEUEUGO-WOJGMQOQSA-N 0 0 318.214 4.907 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000008073538 563641780 /nfs/dbraw/zinc/64/17/80/563641780.db2.gz NARWSBDJQZKYLF-UHFFFAOYSA-N 0 0 322.191 4.811 40 30 DJEBRN CCc1ccc(/N=C/c2ccc(OC)c(Br)c2)cc1 ZINC000008084598 563641855 /nfs/dbraw/zinc/64/18/55/563641855.db2.gz JHNYCINNPGATQC-WOJGMQOQSA-N 0 0 318.214 4.771 40 30 DJEBRN CC(C)C(Cl)=NOC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000097956082 563644566 /nfs/dbraw/zinc/64/45/66/563644566.db2.gz YSIAAVBFFUMJIS-MHWRWJLKSA-N 0 0 309.580 4.750 40 30 DJEBRN Cc1ccsc1/C=N/N=C1c2ccccc2-c2ccccc21 ZINC000003209637 563680422 /nfs/dbraw/zinc/68/04/22/563680422.db2.gz ZTTJVPMFNKPIKS-UDWIEESQSA-N 0 0 302.402 4.908 40 30 DJEBRN COc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1O ZINC000007930450 563717791 /nfs/dbraw/zinc/71/77/91/563717791.db2.gz JWUJBBMWQQQDSS-RCCKNPSSSA-N 0 0 318.376 4.573 40 30 DJEBRN COc1cccc(/N=C/c2cccn2-c2ccc(Cl)cc2)c1 ZINC000059678415 563772289 /nfs/dbraw/zinc/77/22/89/563772289.db2.gz ZHALUDLXZIWDHC-DEDYPNTBSA-N 0 0 310.784 4.890 40 30 DJEBRN C=CCc1cc(/C=N/c2ccc(C)c(C)c2)cc(OCC)c1O ZINC000059678550 563772346 /nfs/dbraw/zinc/77/23/46/563772346.db2.gz ZWHBEHYEZVRQGR-FYJGNVAPSA-N 0 0 309.409 4.887 40 30 DJEBRN C=C(C)COc1cccc(C(=O)Nc2ccc(C)c(Cl)c2)c1 ZINC000008570575 563835238 /nfs/dbraw/zinc/83/52/38/563835238.db2.gz QTNJQUDPDAWNJA-UHFFFAOYSA-N 0 0 315.800 4.856 40 30 DJEBRN C=CCc1cc(C(=O)N[C@H](C)c2ccc(C)cc2C)ccc1OC ZINC000030758487 563857725 /nfs/dbraw/zinc/85/77/25/563857725.db2.gz WYWVIXQFBOMREF-MRXNPFEDSA-N 0 0 323.436 4.532 40 30 DJEBRN C=CCOc1ccc(C(=O)N[C@@H](CC)c2ccc(C)c(C)c2)cc1 ZINC000219643388 563869162 /nfs/dbraw/zinc/86/91/62/563869162.db2.gz OXMICXLIDFCIQG-FQEVSTJZSA-N 0 0 323.436 4.749 40 30 DJEBRN C=CCSc1ccccc1C(=O)Nc1ccccc1Cl ZINC000219796341 563869180 /nfs/dbraw/zinc/86/91/80/563869180.db2.gz IQAPJJMXCHXBGO-UHFFFAOYSA-N 0 0 303.814 4.870 40 30 DJEBRN CCOc1c(Cl)cc(/C=N/c2ccccc2C)cc1OC ZINC000006958152 563921837 /nfs/dbraw/zinc/92/18/37/563921837.db2.gz KRHUTNZIGABVGZ-YBFXNURJSA-N 0 0 303.789 4.806 40 30 DJEBRN COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1O ZINC000008277743 563922334 /nfs/dbraw/zinc/92/23/34/563922334.db2.gz MJEISRMMBVHEFN-QGMBQPNBSA-N 0 0 310.180 4.767 40 30 DJEBRN O=C(C=CNc1cccc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000006548051 563924477 /nfs/dbraw/zinc/92/44/77/563924477.db2.gz KMPUYOPTZNYWAU-CMDGGOBGSA-N 0 0 309.262 4.653 40 30 DJEBRN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=S)[nH]2)cc1 ZINC000000289894 563926724 /nfs/dbraw/zinc/92/67/24/563926724.db2.gz KQMSDUBWVYUTPO-UHFFFAOYSA-N 0 0 302.402 4.884 40 30 DJEBRN Cc1c(C#N)c2ccccc2n1CCOc1cc(C)ccc1C ZINC000000555451 563927169 /nfs/dbraw/zinc/92/71/69/563927169.db2.gz BGJWDEQNAVLETD-UHFFFAOYSA-N 0 0 304.393 4.517 40 30 DJEBRN N#Cc1ccc(OCc2ccccc2Cl)c(Br)c1 ZINC000011994314 563928448 /nfs/dbraw/zinc/92/84/48/563928448.db2.gz YJJYPHCMMFMKOD-UHFFFAOYSA-N 0 0 322.589 4.553 40 30 DJEBRN N#Cc1cc(N)c(Oc2ccccc2Cl)n1C1CCCC1 ZINC000225881107 563939193 /nfs/dbraw/zinc/93/91/93/563939193.db2.gz GJVNWFNEAQMTEA-UHFFFAOYSA-N 0 0 301.777 4.503 40 30 DJEBRN Clc1ccc(/C=N/N=C/c2c[nH]c3ccccc23)c(Cl)c1 ZINC000003033169 568415131 /nfs/dbraw/zinc/41/51/31/568415131.db2.gz HPYMOHPOQXOHBP-VDEHPEQNSA-N 0 0 316.191 4.928 40 30 DJEBRN C=CCOc1ccc(NC(=S)NC2(C(C)C)CCCC2)cc1 ZINC000225868251 201757253 /nfs/dbraw/zinc/75/72/53/201757253.db2.gz UTZZVFGVDGKJHT-UHFFFAOYSA-N 0 0 318.486 4.507 40 30 DJEBRN C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@@H]1CC[C@@H](C)CCO ZINC000229775967 201848837 /nfs/dbraw/zinc/84/88/37/201848837.db2.gz GTIFKCGLBKITLG-VXXKDZQQSA-N 0 0 306.490 4.763 40 30 biogenic,in-vitro DJEBRN N#Cc1ccccc1NC(=O)Nc1ccc(Cl)cc1Cl ZINC000000398092 180776870 /nfs/dbraw/zinc/77/68/70/180776870.db2.gz IRTGZBDAJBRYPT-UHFFFAOYSA-N 0 0 306.152 4.509 40 30 DJEBRN CCSc1nnc(-c2ccccc2)c(-c2ccccc2)c1C#N ZINC000001106198 180846417 /nfs/dbraw/zinc/84/64/17/180846417.db2.gz BFMXFLQIICMIIX-UHFFFAOYSA-N 0 0 317.417 4.794 40 30 DJEBRN O=C(c1ccccc1)[C@]1(c2ccccc2)O[C@@H]1c1ccccc1 ZINC000001589756 180876228 /nfs/dbraw/zinc/87/62/28/180876228.db2.gz WLBCXDDYEIKDGB-RTWAWAEBSA-N 0 0 300.357 4.536 40 30 DJEBRN C=C[C@@](C)(O)CC[C@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]21C ZINC000003947461 181058739 /nfs/dbraw/zinc/05/87/39/181058739.db2.gz XVULBTBTFGYVRC-YKXHTNLXSA-N 0 0 308.506 4.697 40 30 biogenic,in-man DJEBRN CC(C)(C)C(C=O)=NNc1c(Cl)cc(Cl)cc1Cl ZINC000004265438 181090249 /nfs/dbraw/zinc/09/02/49/181090249.db2.gz AOAWWFSJVTXHQZ-MHWRWJLKSA-N 0 0 307.608 4.660 40 30 DJEBRN CC(=NN=c1[nH]c2ccccc2s1)c1ccc(Cl)cc1 ZINC000004474902 181112252 /nfs/dbraw/zinc/11/22/52/181112252.db2.gz BIDZCDUCZHIKMO-VCHYOVAHSA-N 0 0 301.802 4.786 40 30 DJEBRN CC(N=Nc1c(Cl)cc(Cl)cc1Cl)c1cccnc1 ZINC000004482188 181112962 /nfs/dbraw/zinc/11/29/62/181112962.db2.gz HINDIMWKWFFVDU-QGMBQPNBSA-N 0 0 314.603 4.878 40 30 DJEBRN CCOc1ccc(/C=C\C(=O)c2ccc(C)cc2)cc1OCC ZINC000005052250 181196768 /nfs/dbraw/zinc/19/67/68/181196768.db2.gz BESHBVZNRZKLRL-WQLSENKSSA-N 0 0 310.393 4.689 40 30 DJEBRN CC(C)(C)C1=CC(=Nc2ccc(O)cc2)C=C(C(C)(C)C)C1=O ZINC000005187126 181214789 /nfs/dbraw/zinc/21/47/89/181214789.db2.gz ZLIGSQHYXHZYQL-UHFFFAOYSA-N 0 0 311.425 4.992 40 30 DJEBRN Clc1ccc(Cl)c(N=Cc2n[nH]nc2-c2ccccc2)c1 ZINC000005323872 181229662 /nfs/dbraw/zinc/22/96/62/181229662.db2.gz BGSHQSSNHOQUMJ-GIJQJNRQSA-N 0 0 317.179 4.529 40 30 DJEBRN CCOc1ccc(NC(=Nc2ccccn2)c2ccccc2)cc1 ZINC000005584797 181260295 /nfs/dbraw/zinc/26/02/95/181260295.db2.gz ZVUVBNVVHNRKBR-UHFFFAOYSA-N 0 0 317.392 4.671 40 30 DJEBRN C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(C)cc1 ZINC000005651992 181268023 /nfs/dbraw/zinc/26/80/23/181268023.db2.gz HWYHZMXDTHWATJ-UHFFFAOYSA-N 0 0 310.393 4.514 40 30 DJEBRN CCn1c2ccccc2nc1/N=C/c1ccc2ccccc2c1O ZINC000005728174 181277647 /nfs/dbraw/zinc/27/76/47/181277647.db2.gz AHSUPPQKRWAIKE-FYJGNVAPSA-N 0 0 315.376 4.666 40 30 DJEBRN Cc1cccc(/C=C/C(=O)c2cccc(Br)c2)c1 ZINC000006206959 181319139 /nfs/dbraw/zinc/31/91/39/181319139.db2.gz JOQHSWKNAPUEHD-CMDGGOBGSA-N 0 0 301.183 4.654 40 30 DJEBRN N#Cc1ccccc1NC(=O)/C(=C\c1ccccc1)c1ccccc1 ZINC000006227348 181321159 /nfs/dbraw/zinc/32/11/59/181321159.db2.gz AHWPNDQVNSHSCO-HKWRFOASSA-N 0 0 324.383 4.738 40 30 DJEBRN O=C(/C=C/c1cccc(Br)c1)c1cccc(Cl)c1 ZINC000006340570 181332435 /nfs/dbraw/zinc/33/24/35/181332435.db2.gz JKSWAIZHBPTGMV-BQYQJAHWSA-N 0 0 321.601 4.999 40 30 DJEBRN C=C(CCCCCCOc1ccc(Cl)cc1)C(=O)OCC ZINC000006655339 181366036 /nfs/dbraw/zinc/36/60/36/181366036.db2.gz AWSKXSWREKTACL-UHFFFAOYSA-N 0 0 310.821 4.789 40 30 in-vitro DJEBRN CC(C)COc1c(Br)cc(C(C)(C)C)cc1C#N ZINC000225292617 201693183 /nfs/dbraw/zinc/69/31/83/201693183.db2.gz FKBYHZMXGDUOJP-UHFFFAOYSA-N 0 0 310.235 4.653 40 30 DJEBRN O=c1[nH]c2ccccc2c(/N=C/c2ccccc2)c1-c1ccccc1 ZINC000016941457 182065240 /nfs/dbraw/zinc/06/52/40/182065240.db2.gz SQEAFJKSMHKVGU-HZHRSRAPSA-N 0 0 324.383 4.946 40 30 DJEBRN O=[N+]([O-])c1cccc(S/N=C\c2c(O)ccc3ccccc32)c1 ZINC000017021634 182068244 /nfs/dbraw/zinc/06/82/44/182068244.db2.gz CZKNPCSWNBMVTO-WQRHYEAKSA-N 0 0 324.361 4.580 40 30 DJEBRN O=C(/C=C/c1cccc2ccccc12)c1ccccc1[N+](=O)[O-] ZINC000017025274 182068494 /nfs/dbraw/zinc/06/84/94/182068494.db2.gz KABYOOQYKVUWOU-OUKQBFOZSA-N 0 0 303.317 4.644 40 30 DJEBRN CC(C)(Br)C(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000017143002 182076865 /nfs/dbraw/zinc/07/68/65/182076865.db2.gz DCOCSTMLINJXPO-XQRVVYSFSA-N 0 0 322.029 4.749 40 30 DJEBRN C/C=C/C(=O)Oc1ccccc1/C=C\C(=O)CCCCCC ZINC000017127572 182076223 /nfs/dbraw/zinc/07/62/23/182076223.db2.gz BZHUPZHDWXVKBD-XSZMCCKISA-N 0 0 300.398 4.721 40 30 DJEBRN CN(C)c1ccc(/C=N\c2nc(-c3ccccc3)cs2)cc1 ZINC000018069419 182091813 /nfs/dbraw/zinc/09/18/13/182091813.db2.gz SHNJCBATXVDZCQ-UNOMPAQXSA-N 0 0 307.422 4.627 40 30 DJEBRN CC(/C=C/C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C\CO ZINC000022061787 182306968 /nfs/dbraw/zinc/30/69/68/182306968.db2.gz PLIUCYCUYQIBDZ-NXTBRRCASA-N 0 0 300.442 4.689 40 30 in-vitro DJEBRN O=Cc1cc(C(F)(F)F)c(C(F)(F)F)cc1C(F)(F)F ZINC000098174968 193790125 /nfs/dbraw/zinc/79/01/25/193790125.db2.gz XLVHSPXJJXTMLA-UHFFFAOYSA-N 0 0 310.115 4.556 40 30 DJEBRN Cn1cc(/C=N/c2sc3c(c2C#N)CCCC3)c2ccccc21 ZINC000040570768 183103702 /nfs/dbraw/zinc/10/37/02/183103702.db2.gz RQTKMXSVJJJGAN-SRZZPIQSSA-N 0 0 319.433 4.741 40 30 DJEBRN C=CCc1cc(C(=O)N[C@@H](CC)c2ccc(C)cc2)ccc1OC ZINC000030854208 256531836 /nfs/dbraw/zinc/53/18/36/256531836.db2.gz CBOANBSQSIZWGZ-IBGZPJMESA-N 0 0 323.436 4.613 40 30 DJEBRN CCCS/C(=N\C#N)S/C=C/C(=O)c1ccc(Cl)cc1 ZINC000100662012 256564498 /nfs/dbraw/zinc/56/44/98/256564498.db2.gz JSJJLWXBJSLWOD-RRYROPAKSA-N 0 0 324.858 4.750 40 30 DJEBRN COc1ccc(F)cc1N=NC(c1ccccc1)c1ccccc1 ZINC000004243165 257137755 /nfs/dbraw/zinc/13/77/55/257137755.db2.gz PPIXZGLVFJSGRK-UHFFFAOYSA-N 0 0 320.367 4.699 40 30 DJEBRN Cc1ccc(-c2ccc(C=NNc3ccccc3)o2)cc1[N+](=O)[O-] ZINC000409259986 257220064 /nfs/dbraw/zinc/22/00/64/257220064.db2.gz ISNUYGJIMQNRND-XDHOZWIPSA-N 0 0 321.336 4.609 40 30 DJEBRN C#CCOc1ccc2ccccc2c1/C=C1\Cc2ccccc2C1=O ZINC000409370077 257220243 /nfs/dbraw/zinc/22/02/43/257220243.db2.gz KNRMIIVWTGBHFO-OBGWFSINSA-N 0 0 324.379 4.674 40 30 DJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C\c3ccc[nH]3)sc2C1 ZINC000409203454 257221457 /nfs/dbraw/zinc/22/14/57/257221457.db2.gz XDSPYSXZONQINH-WLQYJRLHSA-N 0 0 311.454 4.849 40 30 DJEBRN C=CCOc1ccc(CNc2ccc(C)cc2C)cc1OCC ZINC000409117714 257222070 /nfs/dbraw/zinc/22/20/70/257222070.db2.gz MECBAFJCAPAPQW-UHFFFAOYSA-N 0 0 311.425 4.879 40 30 DJEBRN C#CCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1Cl ZINC000409118879 257222403 /nfs/dbraw/zinc/22/24/03/257222403.db2.gz RGWWCADAJMHEFO-UHFFFAOYSA-N 0 0 320.219 4.926 40 30 DJEBRN C=CCOc1ccc(Cl)cc1CNc1ccc(OC)cc1 ZINC000409120197 257222550 /nfs/dbraw/zinc/22/25/50/257222550.db2.gz VTPMOAZLGCFULM-UHFFFAOYSA-N 0 0 303.789 4.526 40 30 DJEBRN CCOc1ccc(Cl)cc1/C=N\c1ccccc1OCC ZINC000409105604 257222736 /nfs/dbraw/zinc/22/27/36/257222736.db2.gz JAMLLCKVQFFWSR-UNOMPAQXSA-N 0 0 303.789 4.888 40 30 DJEBRN C=CCOc1c(CC=C)cc(CNc2ccc(C)cc2)cc1OC ZINC000409109705 257222780 /nfs/dbraw/zinc/22/27/80/257222780.db2.gz JNNVDJBJLWYVJZ-UHFFFAOYSA-N 0 0 323.436 4.909 40 30 DJEBRN Cc1nn(-c2ccc(C)c(C)c2)c(C)c1C=NNc1ccccc1 ZINC000408995657 257224610 /nfs/dbraw/zinc/22/46/10/257224610.db2.gz MTCUAECEWADKET-BKUYFWCQSA-N 0 0 318.424 4.552 40 30 DJEBRN Fc1ccc(-c2csc(N=NCc3cccc(F)c3)n2)cc1 ZINC000408949186 257225104 /nfs/dbraw/zinc/22/51/04/257225104.db2.gz DYIOYJRJZLDZMM-DJKKODMXSA-N 0 0 315.348 4.534 40 30 DJEBRN COc1ccc(-n2cccc2/C=N/c2ccc(F)cc2F)cc1 ZINC000408955987 257225244 /nfs/dbraw/zinc/22/52/44/257225244.db2.gz ZJTWQLYJGXHWNV-CIAFOILYSA-N 0 0 312.319 4.515 40 30 DJEBRN C(=N/c1ccc2ncccc2c1)\c1ccc(N2CCCCC2)cc1 ZINC000408960489 257225554 /nfs/dbraw/zinc/22/55/54/257225554.db2.gz MFMFTXMQMQVSNY-XQNSMLJCSA-N 0 0 315.420 4.976 40 30 DJEBRN Cc1cc(/C=N\c2cccnc2)c(C)n1-c1ccc(C)c(C)c1 ZINC000408743303 257226482 /nfs/dbraw/zinc/22/64/82/257226482.db2.gz ZTNOTZHHUSQJHZ-UUYOSTAYSA-N 0 0 303.409 4.857 40 30 DJEBRN Cc1cc(/C=N\c2ccc3c(c2)OCO3)c(C)n1-c1ccccc1 ZINC000408773858 257226971 /nfs/dbraw/zinc/22/69/71/257226971.db2.gz MPGINNKFQJXHRK-MTJSOVHGSA-N 0 0 318.376 4.573 40 30 DJEBRN Cc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn32)cc1 ZINC000408730880 257227300 /nfs/dbraw/zinc/22/73/00/257227300.db2.gz VESOCAAZKCSFEQ-DEDYPNTBSA-N 0 0 301.349 4.653 40 30 DJEBRN COc1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)cc1 ZINC000408722757 257227654 /nfs/dbraw/zinc/22/76/54/257227654.db2.gz MYBHSNUZBLTFDL-UDWIEESQSA-N 0 0 320.417 4.668 40 30 DJEBRN CCn1c2ccccc2nc1NN=C(C)c1cc(C)ccc1C ZINC000408692954 257228376 /nfs/dbraw/zinc/22/83/76/257228376.db2.gz ZGJYULJXVWYICQ-QNGOZBTKSA-N 0 0 306.413 4.509 40 30 DJEBRN CCn1c2ccccc2nc1NN=C(c1ccccc1)C(C)C ZINC000408692660 257228493 /nfs/dbraw/zinc/22/84/93/257228493.db2.gz RUADFFFQLDKBQN-UZYVYHOESA-N 0 0 306.413 4.528 40 30 DJEBRN CCOc1ccc(Cl)cc1/C=C/C(=O)c1ccc(C)cc1 ZINC000408691848 257228518 /nfs/dbraw/zinc/22/85/18/257228518.db2.gz UFPMQBGFURKMDU-CSKARUKUSA-N 0 0 300.785 4.943 40 30 DJEBRN CCC(C)(C)[C@H]1CCC(=O)C(=CNc2cccc(OC)c2)C1 ZINC000408564017 257229545 /nfs/dbraw/zinc/22/95/45/257229545.db2.gz UPXSWZNSHOAMGX-BUYIWHAFSA-N 0 0 301.430 4.796 40 30 DJEBRN O/N=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 ZINC000216848905 257230718 /nfs/dbraw/zinc/23/07/18/257230718.db2.gz LBWYZVGDOFQTOK-CNHKJKLMSA-N 0 0 314.143 4.520 40 30 DJEBRN O/N=C\c1ccc(OCc2ccc(F)cc2Cl)c(Cl)c1 ZINC000216811536 257230858 /nfs/dbraw/zinc/23/08/58/257230858.db2.gz JCNJSKKKULPOAP-WSVATBPTSA-N 0 0 314.143 4.520 40 30 DJEBRN C=C[C@@H](C)[C@H](CC)CC[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000584578849 337367714 /nfs/dbraw/zinc/36/77/14/337367714.db2.gz WDFZEMKHSIBHFV-SXGZJXTBSA-N 0 0 313.441 4.905 40 30 DJEBRN C=C1CCC[C@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C=CC1=O ZINC000085738251 518660451 /nfs/dbraw/zinc/66/04/51/518660451.db2.gz NXIFNLNXFPAWTO-KQLYMOGASA-N 0 0 312.453 4.810 40 30 DJEBRN C=CCCCCCCCCCOC(=O)COc1ccccc1 ZINC000004723086 518700038 /nfs/dbraw/zinc/70/00/38/518700038.db2.gz GVXMCUFDJFQWKQ-UHFFFAOYSA-N 0 0 304.430 4.915 40 30 DJEBRN C=CCc1ccc(OC(=O)Nc2ccccc2Cl)c(OC)c1 ZINC000000222693 519134261 /nfs/dbraw/zinc/13/42/61/519134261.db2.gz TZTQYTUAAKMPOU-UHFFFAOYSA-N 0 0 317.772 4.688 40 30 DJEBRN CCCCOc1ccc(C=NNc2ccc(F)cc2F)cc1 ZINC000004920195 520855342 /nfs/dbraw/zinc/85/53/42/520855342.db2.gz QTXFTPBJWHGBDU-UDWIEESQSA-N 0 0 304.340 4.590 40 30 DJEBRN CCCCCCCCCCCCCCCCNC(=O)[C@@H](C)O ZINC000104037777 563561611 /nfs/dbraw/zinc/56/16/11/563561611.db2.gz SNUWGZLOWPBEIJ-GOSISDBHSA-N 0 0 313.526 4.965 40 30 DJEBRN Cc1cc(/C=N/c2ccc(Br)c(C)c2)cc(C)c1O ZINC000107878339 563924550 /nfs/dbraw/zinc/92/45/50/563924550.db2.gz GNBWHAXJQSBKLM-GIJQJNRQSA-N 0 0 318.214 4.831 40 30 DJEBRN N#Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000011895556 568417737 /nfs/dbraw/zinc/41/77/37/568417737.db2.gz VRFRLSAYZFGYJN-UHFFFAOYSA-N 0 0 322.589 4.553 40 30 DJEBRN Cc1cc(Cl)cc(/C=N/c2ccccc2N2CCCC2)c1O ZINC000000569752 563267341 /nfs/dbraw/zinc/26/73/41/563267341.db2.gz QJEURMOFRYXPTH-UDWIEESQSA-N 0 0 314.816 4.705 40 30 DJEBRN CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]32)C1 ZINC000001671329 563290410 /nfs/dbraw/zinc/29/04/10/563290410.db2.gz WMGRPBXJTKDUHJ-YUDLKVPISA-N 0 0 316.485 4.515 40 30 DJEBRN COc1ccc(C(=O)/C=C/Sc2ccc(F)cc2Cl)cc1 ZINC000002385161 563302782 /nfs/dbraw/zinc/30/27/82/563302782.db2.gz GPRGRSVHNRWNAQ-CMDGGOBGSA-N 0 0 322.788 4.976 40 30 DJEBRN COc1ccccc1CC=CN=Nc1ncc(Cl)cc1Cl ZINC000008342017 563346007 /nfs/dbraw/zinc/34/60/07/563346007.db2.gz GZWXFSARYPEAJS-LKIKGXGASA-N 0 0 322.195 4.508 40 30 DJEBRN Cc1ccc(/C=C2/S/C(=N\c3ccc(C)c(C)c3)NC2=O)cc1 ZINC000035644190 563348576 /nfs/dbraw/zinc/34/85/76/563348576.db2.gz ZBCDNZLLWDHCDJ-GZTJUZNOSA-N 0 0 322.433 4.503 40 30 DJEBRN CC(=CC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F ZINC000032194172 563441813 /nfs/dbraw/zinc/44/18/13/563441813.db2.gz CUYARJOALBTALS-VAWYXSNFSA-N 0 0 305.299 4.904 40 30 DJEBRN C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@H]12 ZINC000034962060 563452129 /nfs/dbraw/zinc/45/21/29/563452129.db2.gz IVFYLRMMHVYGJH-GDOJDBDTSA-N 0 0 316.485 4.515 40 30 DJEBRN CCN1c2ccccc2S/C1=C\C=C\C(=O)c1ccccc1 ZINC000036294031 563454739 /nfs/dbraw/zinc/45/47/39/563454739.db2.gz NZOWVNKBBLMBHB-MWBNKCOKSA-N 0 0 307.418 4.899 40 30 DJEBRN C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OC)c1O ZINC000076274717 563459285 /nfs/dbraw/zinc/45/92/85/563459285.db2.gz IPXLCSHYVGMQRF-UHFFFAOYSA-N 0 0 317.816 4.703 40 30 DJEBRN C/C(=N/O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000100134260 563546602 /nfs/dbraw/zinc/54/66/02/563546602.db2.gz MNNDVSWQIULTHP-ZDLGFXPLSA-N 0 0 314.182 4.954 40 30 in-vitro DJEBRN O/N=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000100250064 563548654 /nfs/dbraw/zinc/54/86/54/563548654.db2.gz LXWSIAGOPABWSX-JAIQZWGSSA-N 0 0 311.768 4.880 40 30 DJEBRN Cc1nn(Cc2ccccc2)c(C)c1/C=N\c1ccc(Cl)cc1 ZINC000100263183 563549098 /nfs/dbraw/zinc/54/90/98/563549098.db2.gz UZGPQUUZFZUFSH-MTJSOVHGSA-N 0 0 323.827 4.952 40 30 DJEBRN CCc1ccc(C(=O)C=CNc2ccc(Cl)cc2F)cc1 ZINC000100662132 563552791 /nfs/dbraw/zinc/55/27/91/563552791.db2.gz QHFDXVBBWJEILP-KTKRTIGZSA-N 0 0 303.764 4.850 40 30 DJEBRN C[C@@H]1CC(C)(C)N2C(=O)/C(=N\c3ccc(F)cc3)c3cccc1c32 ZINC000101763879 563558164 /nfs/dbraw/zinc/55/81/64/563558164.db2.gz ZJCIZVDELWYNRR-BYSURXLHSA-N 0 0 322.383 4.579 40 30 DJEBRN Cc1ccc(/N=C(\c2ccccc2)N(O)c2ccccc2)cc1 ZINC000104117996 563562368 /nfs/dbraw/zinc/56/23/68/563562368.db2.gz QJPJGIAINLXAJR-QZQOTICOSA-N 0 0 302.377 4.969 40 30 DJEBRN O=C(O/N=C1/CCCC/C1=C/c1ccccc1)c1ccccc1 ZINC000104280673 563563771 /nfs/dbraw/zinc/56/37/71/563563771.db2.gz UGXGWNOSUYLGMZ-RWTJFWDBSA-N 0 0 305.377 4.857 40 30 DJEBRN CCCCCCCCCCCCCCCCNC(=S)NN ZINC000104348818 563564269 /nfs/dbraw/zinc/56/42/69/563564269.db2.gz YZBAYGLQEXKGFL-UHFFFAOYSA-N 0 0 315.571 4.806 40 30 DJEBRN Cc1ccc2c3c1/C(=N\c1ccccc1)C(=O)N3C(C)(C)C=C2C ZINC000100129160 563564824 /nfs/dbraw/zinc/56/48/24/563564824.db2.gz JHIQHABEHUFARA-RELWKKBWSA-N 0 0 316.404 4.658 40 30 DJEBRN C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CC[C@H](C)CCO ZINC000247894377 563591274 /nfs/dbraw/zinc/59/12/74/563591274.db2.gz GTIFKCGLBKITLG-FEUVXWNVSA-N 0 0 306.490 4.763 40 30 biogenic,in-vitro DJEBRN CCCOc1ccc(Cl)cc1/C=N/c1ccc(OC)cc1 ZINC000006941610 563594993 /nfs/dbraw/zinc/59/49/93/563594993.db2.gz QVVPFQCEDBXZNC-XDHOZWIPSA-N 0 0 303.789 4.888 40 30 DJEBRN CCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1OC ZINC000006959188 563596022 /nfs/dbraw/zinc/59/60/22/563596022.db2.gz LOQRLWJQOZZATP-YBFXNURJSA-N 0 0 303.789 4.806 40 30 DJEBRN C=CCn1cc(/C=N/NCc2ccccc2Cl)c2ccccc21 ZINC000008811543 563639879 /nfs/dbraw/zinc/63/98/79/563639879.db2.gz AVJIBGQJTANYAV-LPYMAVHISA-N 0 0 323.827 4.604 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000008554721 563643655 /nfs/dbraw/zinc/64/36/55/563643655.db2.gz WTRKVVKULRRULU-UHFFFAOYSA-N 0 0 322.191 4.811 40 30 DJEBRN Cc1ccc(C(C)C)cc1Oc1c(N)cc(C#N)n1CC(C)C ZINC000225886719 563649176 /nfs/dbraw/zinc/64/91/76/563649176.db2.gz SFCFOVQXNSDXAW-UHFFFAOYSA-N 0 0 311.429 4.822 40 30 DJEBRN C=CCOc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 ZINC000014783725 563672843 /nfs/dbraw/zinc/67/28/43/563672843.db2.gz RMUHZSPMIJRRAK-UHFFFAOYSA-N 0 0 322.191 4.811 40 30 DJEBRN O=C(C=CNc1cccc(F)c1)c1ccc(Cl)cc1Cl ZINC000107666179 563718585 /nfs/dbraw/zinc/71/85/85/563718585.db2.gz MUBSXSJVOVVOIH-VOTSOKGWSA-N 0 0 310.155 4.941 40 30 DJEBRN Cc1cc2nc(CCCC#N)n(Cc3ccccc3)c2cc1C ZINC000225294431 563751655 /nfs/dbraw/zinc/75/16/55/563751655.db2.gz HXGSZNBFYRGHNY-UHFFFAOYSA-N 0 0 303.409 4.548 40 30 DJEBRN CCN(CCC#N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000254924727 563785173 /nfs/dbraw/zinc/78/51/73/563785173.db2.gz ZSPPPAFDNHYXNW-UHFFFAOYSA-N 0 0 323.356 4.750 40 30 DJEBRN Cc1cc(C#N)cc(C)c1OC(=O)c1ccc(C(C)(C)C)cc1 ZINC000256051867 563788790 /nfs/dbraw/zinc/78/87/90/563788790.db2.gz KUTCYYXXOJFVKM-UHFFFAOYSA-N 0 0 307.393 4.692 40 30 DJEBRN CCCCCCCCP(=O)(N1C[C@H]1CC)N1C[C@H]1CC ZINC000301054449 563807658 /nfs/dbraw/zinc/80/76/58/563807658.db2.gz OTYYVCQRIOKLHT-XJJIXNBRSA-N 0 0 300.427 4.728 40 30 DJEBRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253595449 563814663 /nfs/dbraw/zinc/81/46/63/563814663.db2.gz DNZAUZMYWADSJC-WQNFENHCSA-N 0 0 300.486 4.784 40 30 DJEBRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000006888911 563822284 /nfs/dbraw/zinc/82/22/84/563822284.db2.gz DEMIYQWODQBPOM-QPJJXVBHSA-N 0 0 322.147 4.798 40 30 DJEBRN C=C(C)COc1cccc(C(=O)Nc2c(C)cc(C)cc2C)c1 ZINC000008570577 563834922 /nfs/dbraw/zinc/83/49/22/563834922.db2.gz CHYTZOCKXGVEES-UHFFFAOYSA-N 0 0 309.409 4.819 40 30 DJEBRN C=CCOc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 ZINC000014783727 563839301 /nfs/dbraw/zinc/83/93/01/563839301.db2.gz KDPVNBDATQGFKS-UHFFFAOYSA-N 0 0 302.761 4.549 40 30 DJEBRN C=C(C)COc1cccc(C(=O)N[C@@H](C)c2cc(C)ccc2C)c1 ZINC000219785852 563869142 /nfs/dbraw/zinc/86/91/42/563869142.db2.gz UJHPSHFRQHIRKL-KRWDZBQOSA-N 0 0 323.436 4.749 40 30 DJEBRN C=CCSc1ccccc1C(=O)N[C@H](C)c1ccc(F)cc1 ZINC000219815379 563869194 /nfs/dbraw/zinc/86/91/94/563869194.db2.gz UDLIZCMDXIMVAU-CYBMUJFWSA-N 0 0 315.413 4.595 40 30 DJEBRN C=CCn1c(-c2ccccc2)cs/c1=N/c1ccccc1C ZINC000103517756 563876110 /nfs/dbraw/zinc/87/61/10/563876110.db2.gz ICLPKQVEHJPZRP-FMQUCBEESA-N 0 0 306.434 4.943 40 30 DJEBRN N#C[C@H]1c2ccccc2-c2ccccc2N1C(=O)c1ccccc1 ZINC000001723246 563895854 /nfs/dbraw/zinc/89/58/54/563895854.db2.gz WFDDVLVUEIUGCT-FQEVSTJZSA-N 0 0 310.356 4.579 40 30 DJEBRN N#C[C@@H]1c2ccccc2-c2ccccc2N1C(=O)c1ccccc1 ZINC000004984129 563909784 /nfs/dbraw/zinc/90/97/84/563909784.db2.gz WFDDVLVUEIUGCT-HXUWFJFHSA-N 0 0 310.356 4.579 40 30 DJEBRN C#CCOc1ccc(CNc2ccc(Cl)cc2)cc1Cl ZINC000006373389 563921421 /nfs/dbraw/zinc/92/14/21/563921421.db2.gz MBJVKBYWPMGIII-UHFFFAOYSA-N 0 0 306.192 4.618 40 30 DJEBRN CCc1cccc2c(C#N)cn(CCCOc3ccccc3)c21 ZINC000006945251 563921619 /nfs/dbraw/zinc/92/16/19/563921619.db2.gz SRQNRHIGJQRDFB-UHFFFAOYSA-N 0 0 304.393 4.544 40 30 DJEBRN CCOc1cc(/C=N/c2cccc(Cl)c2C)ccc1OC ZINC000006960453 563921726 /nfs/dbraw/zinc/92/17/26/563921726.db2.gz VBIGZKUMCJZFOL-YBFXNURJSA-N 0 0 303.789 4.806 40 30 DJEBRN C=CCOc1cccc(NC(=O)CCc2ccc(C(C)C)cc2)c1 ZINC000010336062 563922582 /nfs/dbraw/zinc/92/25/82/563922582.db2.gz SXYJNBVMCIGCAI-UHFFFAOYSA-N 0 0 323.436 4.946 40 30 DJEBRN C=CCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000021876944 563922996 /nfs/dbraw/zinc/92/29/96/563922996.db2.gz DCASPWFVXCLXQP-UHFFFAOYSA-N 0 0 317.841 4.548 40 30 DJEBRN Cc1cc(NC=C2CCCCCC2=O)ccc1Br ZINC000006236044 563924438 /nfs/dbraw/zinc/92/44/38/563924438.db2.gz GDUPNQKBEYWXKU-ZRDIBKRKSA-N 0 0 308.219 4.587 40 30 DJEBRN Cc1cc(/C=N\c2ccccc2Br)cc(C)c1O ZINC000108348966 563924565 /nfs/dbraw/zinc/92/45/65/563924565.db2.gz UJQYKIKALNSSFC-MFOYZWKCSA-N 0 0 304.187 4.522 40 30 DJEBRN O=C(C=CNc1ccccc1F)c1ccc(Cl)c(Cl)c1 ZINC000107966604 563924609 /nfs/dbraw/zinc/92/46/09/563924609.db2.gz XTKLAUHHLXWDPH-BQYQJAHWSA-N 0 0 310.155 4.941 40 30 DJEBRN CC(=O)c1ccc(N=Cc2cc(F)c(N3CCCC3)cc2C)cc1 ZINC000107748419 563924644 /nfs/dbraw/zinc/92/46/44/563924644.db2.gz GXBCLZLHENDQLF-LPYMAVHISA-N 0 0 324.399 4.688 40 30 DJEBRN CCCCCCCCNC(=O)c1ccc2nc(C)sc2c1 ZINC000108923393 563924673 /nfs/dbraw/zinc/92/46/73/563924673.db2.gz FJLOXJBYVXFGBZ-UHFFFAOYSA-N 0 0 304.459 4.695 40 30 DJEBRN N#Cc1c(=S)[nH]c2c(c1-c1ccccc1Cl)CCCC2 ZINC000000059944 563926422 /nfs/dbraw/zinc/92/64/22/563926422.db2.gz QRBKHKLMGMOSDG-UHFFFAOYSA-N 0 0 300.814 4.815 40 30 DJEBRN CCOc1ccc2nc(SCc3ccccc3)c(C#N)cc2c1 ZINC000000422075 563926805 /nfs/dbraw/zinc/92/68/05/563926805.db2.gz CWWKDHTXSVJVFL-UHFFFAOYSA-N 0 0 320.417 4.797 40 30 DJEBRN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(C)c1 ZINC000000557944 563927148 /nfs/dbraw/zinc/92/71/48/563927148.db2.gz TXWDZOLSHSQHLT-GFCCVEGCSA-N 0 0 324.449 4.614 40 30 DJEBRN N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1Cl ZINC000008731118 563927457 /nfs/dbraw/zinc/92/74/57/563927457.db2.gz AAQXPSQAWFHOJS-UHFFFAOYSA-N 0 0 308.124 4.517 40 30 DJEBRN CC(C)c1ccc([C@H]2O[C@@]23CSc2ccccc2C3=O)cc1 ZINC000008782809 563927555 /nfs/dbraw/zinc/92/75/55/563927555.db2.gz QFXYQNNHLVYFHQ-RTBURBONSA-N 0 0 310.418 4.609 40 30 DJEBRN CCOc1cc(C#N)ccc1OCc1cccc2ccccc21 ZINC000011801016 563928452 /nfs/dbraw/zinc/92/84/52/563928452.db2.gz SOKDGEZAURHIJZ-UHFFFAOYSA-N 0 0 303.361 4.689 40 30 DJEBRN O=C(C=CNc1ccccc1F)c1ccc(Cl)cc1Cl ZINC000033788695 568412915 /nfs/dbraw/zinc/41/29/15/568412915.db2.gz ZECAVTQTHFXJSO-BQYQJAHWSA-N 0 0 310.155 4.941 40 30 DJEBRN CSC(SC)=C1CCCC(=C(SC)SC)C1=O ZINC000001581937 180875054 /nfs/dbraw/zinc/87/50/54/180875054.db2.gz PVPZBIDCJFZIFJ-UHFFFAOYSA-N 0 0 306.543 4.615 40 30 DJEBRN CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000002077712 180909651 /nfs/dbraw/zinc/90/96/51/180909651.db2.gz SFXPZLCQRZASKK-CGHSHZOCSA-N 0 0 316.485 4.515 40 30 endogenous,in-man DJEBRN CCOc1ccc(/N=C/c2ccc(Br)cc2)cc1 ZINC000003167873 180988108 /nfs/dbraw/zinc/98/81/08/180988108.db2.gz OWLJNMNUSRFNCJ-GZTJUZNOSA-N 0 0 304.187 4.598 40 30 DJEBRN C[C@@]12CCCC[C@H]1C[C@](O)(C#Cc1ccccc1Cl)CC2 ZINC000003844273 181048340 /nfs/dbraw/zinc/04/83/40/181048340.db2.gz LTOVIKQQHXWDIZ-WDSOQIARSA-N 0 0 302.845 4.803 40 30 DJEBRN C[C@@]12CCCC[C@@H]1C[C@](O)(C#Cc1ccccc1Cl)CC2 ZINC000003844272 181048486 /nfs/dbraw/zinc/04/84/86/181048486.db2.gz LTOVIKQQHXWDIZ-NEWSRXKRSA-N 0 0 302.845 4.803 40 30 DJEBRN O=C(/C=C/c1cc(Br)cs1)c1ccc(F)cc1 ZINC000004276771 181091485 /nfs/dbraw/zinc/09/14/85/181091485.db2.gz AVNHRWUYKJYYIL-AATRIKPKSA-N 0 0 311.175 4.546 40 30 DJEBRN CCCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1 ZINC000004516943 181118902 /nfs/dbraw/zinc/11/89/02/181118902.db2.gz DHSNTBRWSHFOSR-LGMDPLHJSA-N 0 0 323.417 4.650 40 30 DJEBRN CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 ZINC000004791926 181152768 /nfs/dbraw/zinc/15/27/68/181152768.db2.gz WMGRPBXJTKDUHJ-BPSSIEEOSA-N 0 0 316.485 4.515 40 30 in-vitro DJEBRN C=CCn1c(SCC(=C)C)nnc1-c1cc2ccccc2o1 ZINC000004938343 181175612 /nfs/dbraw/zinc/17/56/12/181175612.db2.gz OFENGUKZQXUNDU-UHFFFAOYSA-N 0 0 311.410 4.546 40 30 DJEBRN CCN(CC)c1ccc(/C=N/c2cccc3cccnc32)c(O)c1 ZINC000005228461 181218913 /nfs/dbraw/zinc/21/89/13/181218913.db2.gz JOWSVZIIGZEMPO-HYARGMPZSA-N 0 0 319.408 4.537 40 30 DJEBRN Cc1ccc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)cc1 ZINC000005376299 181236284 /nfs/dbraw/zinc/23/62/84/181236284.db2.gz MCXOFFZCMLMLEJ-BOPFTXTBSA-N 0 0 322.433 4.503 40 30 DJEBRN N#Cc1cccc(/C=C(/C(=O)c2ccccc2)c2ccccc2)c1 ZINC000005722796 181277168 /nfs/dbraw/zinc/27/71/68/181277168.db2.gz MXHROFBPTBYFLW-RCCKNPSSSA-N 0 0 309.368 4.982 40 30 DJEBRN N#Cc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000006276521 181325827 /nfs/dbraw/zinc/32/58/27/181325827.db2.gz JWWKVQFJCUTZKQ-UHFFFAOYSA-N 0 0 322.220 4.674 40 30 DJEBRN CSC(=S)N/N=C(/C)c1ccc2cc3ccccc3cc2c1 ZINC000006691628 181370986 /nfs/dbraw/zinc/37/09/86/181370986.db2.gz NOKQEISGVAXKEJ-UNOMPAQXSA-N 0 0 324.474 4.955 40 30 DJEBRN C=C(C)COc1cccc(C(=O)N[C@H](CC)c2ccc(C)cc2)c1 ZINC000219790217 201563920 /nfs/dbraw/zinc/56/39/20/201563920.db2.gz KGQKQTDEIXTZTI-HXUWFJFHSA-N 0 0 323.436 4.831 40 30 DJEBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@H](S)[C@]3(C)CC[C@H]21 ZINC000008614578 181569381 /nfs/dbraw/zinc/56/93/81/181569381.db2.gz HBZMJQDNLJCESO-HVMFNXBNSA-N 0 0 302.483 4.850 40 30 DJEBRN CCCc1ccc(/C=N/NCc2c(Cl)cccc2Cl)o1 ZINC000009197877 181607073 /nfs/dbraw/zinc/60/70/73/181607073.db2.gz LOZPMZIWNTVVJQ-GIJQJNRQSA-N 0 0 311.212 4.663 40 30 DJEBRN Cc1[nH]c2ccccc2c1C=NN=c1[nH]c2ccccc2s1 ZINC000016249733 182038872 /nfs/dbraw/zinc/03/88/72/182038872.db2.gz FSWWSQVVZRQJGZ-ZDLGFXPLSA-N 0 0 306.394 4.532 40 30 DJEBRN Cc1ccc([C@@H](O)[C@H](/N=C/c2ccccc2)c2ccccc2)cc1 ZINC000016292114 182039506 /nfs/dbraw/zinc/03/95/06/182039506.db2.gz IDECGFGBQKBDJH-UOFXASEASA-N 0 0 315.416 4.889 40 30 DJEBRN O=C(/C=C/c1ccc(Cl)cc1)c1cccc(OC(F)F)c1 ZINC000016740910 182059518 /nfs/dbraw/zinc/05/95/18/182059518.db2.gz LBYIWYQGHGDOGO-RMKNXTFCSA-N 0 0 308.711 4.838 40 30 DJEBRN ON(/C(=N/Cc1ccccc1)c1ccccc1)c1ccccc1 ZINC000016931707 182065185 /nfs/dbraw/zinc/06/51/85/182065185.db2.gz JYXUDIXGTSHDPG-QZQOTICOSA-N 0 0 302.377 4.529 40 30 DJEBRN COc1ccc(C(=O)/C=C\c2ccc(Cl)c(Cl)c2)cc1 ZINC000017022970 182068439 /nfs/dbraw/zinc/06/84/39/182068439.db2.gz GRMNFCSRCVFCQA-OQFOIZHKSA-N 0 0 307.176 4.898 40 30 DJEBRN Cc1ccc(C(=O)O/N=C2/CCC/C2=C\c2ccccc2)cc1 ZINC000017194609 182079382 /nfs/dbraw/zinc/07/93/82/182079382.db2.gz JFHSIFOBUNRDQH-BXNGOJHRSA-N 0 0 305.377 4.775 40 30 DJEBRN O=[N+]([O-])c1ccc(O/C(=N/c2ccccc2)c2ccccc2)cc1 ZINC000017054534 182072218 /nfs/dbraw/zinc/07/22/18/182072218.db2.gz ZMLFRLJAAHTHBN-FMQUCBEESA-N 0 0 318.332 4.752 40 30 DJEBRN C(=N/c1ccc2c(c1)Cc1ccccc1-2)\c1ccc2c(c1)OCO2 ZINC000018142211 182094588 /nfs/dbraw/zinc/09/45/88/182094588.db2.gz XEWSLOIIWXNBCA-WSDLNYQXSA-N 0 0 313.356 4.737 40 30 DJEBRN C=CCNS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C ZINC000022257929 182315805 /nfs/dbraw/zinc/31/58/05/182315805.db2.gz MHHNIOQAJNLPJM-UHFFFAOYSA-N 0 0 323.502 4.521 40 30 DJEBRN C=CCn1c(-c2ccccc2)cs/c1=N/c1ccccc1OC ZINC000100527327 256563925 /nfs/dbraw/zinc/56/39/25/256563925.db2.gz AZOSBYCWLKLLCM-FMQUCBEESA-N 0 0 322.433 4.644 40 30 DJEBRN O=C(C=CNc1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000100661922 256564609 /nfs/dbraw/zinc/56/46/09/256564609.db2.gz WRWQCZXBALDJPS-FPLPWBNLSA-N 0 0 310.155 4.941 40 30 DJEBRN CCOc1cccc(/N=C/c2ccc(N3CCCC3)c(C)c2)c1 ZINC000059104926 257217265 /nfs/dbraw/zinc/21/72/65/257217265.db2.gz UDKRQBRNVQEEOE-RCCKNPSSSA-N 0 0 308.425 4.745 40 30 DJEBRN Cc1cc(/C=N\c2ccccc2Cl)c(C)n1-c1ccccn1 ZINC000409254393 257219974 /nfs/dbraw/zinc/21/99/74/257219974.db2.gz XBLFVHWBYMQYFY-MTJSOVHGSA-N 0 0 309.800 4.893 40 30 DJEBRN CSc1ccccc1/N=C/c1cc(C)n(-c2ccccn2)c1C ZINC000409243311 257220205 /nfs/dbraw/zinc/22/02/05/257220205.db2.gz XIGZCBKJHPSOBO-FYJGNVAPSA-N 0 0 321.449 4.962 40 30 DJEBRN N#Cc1c(/N=C/c2ccc[nH]2)oc(-c2ccco2)c1-c1ccco1 ZINC000409378511 257220301 /nfs/dbraw/zinc/22/03/01/257220301.db2.gz PMCHYIPMBHILCT-SRZZPIQSSA-N 0 0 317.304 4.750 40 30 DJEBRN Cc1cc(/C=N/c2ccc(F)c(C)c2)c(C)n1-c1ccccn1 ZINC000409229037 257220735 /nfs/dbraw/zinc/22/07/35/257220735.db2.gz ISWJDIKSLPRLAB-WSDLNYQXSA-N 0 0 307.372 4.687 40 30 DJEBRN COc1cc(N2CCCCC2)ccc1/C=N/c1ccc(C)cc1 ZINC000409228436 257220790 /nfs/dbraw/zinc/22/07/90/257220790.db2.gz AEOPPFWRQOSFRD-RCCKNPSSSA-N 0 0 308.425 4.745 40 30 DJEBRN Cc1cc(/C=N\c2cc(C)ccc2C)c(C)n1-c1ccccn1 ZINC000409242780 257220893 /nfs/dbraw/zinc/22/08/93/257220893.db2.gz TTWAHEGBIDSBPV-XKZIYDEJSA-N 0 0 303.409 4.857 40 30 DJEBRN CCc1ccc(/N=C/c2ccc(N3CCCCC3)cc2OC)cc1 ZINC000409237993 257220971 /nfs/dbraw/zinc/22/09/71/257220971.db2.gz JUJXCKUMKNEEKW-CJLVFECKSA-N 0 0 322.452 4.999 40 30 DJEBRN CCOc1ccc(-n2c(C)cc(/C=N/c3cccnc3)c2C)cc1 ZINC000409188276 257221128 /nfs/dbraw/zinc/22/11/28/257221128.db2.gz YEHSWQOZWQPPPH-LPYMAVHISA-N 0 0 319.408 4.638 40 30 DJEBRN Cc1cc(O)ccc1NC=CC(=O)c1cccc2ccccc21 ZINC000409177109 257221346 /nfs/dbraw/zinc/22/13/46/257221346.db2.gz ASEJTSXILOHNAV-VAWYXSNFSA-N 0 0 303.361 4.662 40 30 DJEBRN N#CCOc1ccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000409159053 257221721 /nfs/dbraw/zinc/22/17/21/257221721.db2.gz YUPRBWOOAMCITI-GJYPPUQNSA-N 0 0 320.367 4.555 40 30 DJEBRN C#CCOc1c(Cl)cc(CNc2ccccc2C)cc1Cl ZINC000409120070 257222085 /nfs/dbraw/zinc/22/20/85/257222085.db2.gz UWXANXKENNWRON-UHFFFAOYSA-N 0 0 320.219 4.926 40 30 DJEBRN C=CCOc1c(Cl)cc(CNc2ccccc2)cc1OCC ZINC000409114414 257222319 /nfs/dbraw/zinc/22/23/19/257222319.db2.gz HGDHUSGMFYBXLJ-UHFFFAOYSA-N 0 0 317.816 4.916 40 30 DJEBRN C#CCOc1c(Cl)cc(CNc2ccc(C)cc2)cc1Cl ZINC000409116718 257222546 /nfs/dbraw/zinc/22/25/46/257222546.db2.gz LMPFEVVSAHVLII-UHFFFAOYSA-N 0 0 320.219 4.926 40 30 DJEBRN C=CCOc1c(CC=C)cc(CNc2ccccc2)cc1OCC ZINC000409121704 257222575 /nfs/dbraw/zinc/22/25/75/257222575.db2.gz ZNCSLOPUPNDITD-UHFFFAOYSA-N 0 0 323.436 4.991 40 30 DJEBRN CCOc1cc2c(cc1/C=N/c1ccc3ccccc3c1)OCO2 ZINC000409104908 257222676 /nfs/dbraw/zinc/22/26/76/257222676.db2.gz KXQLLRNNLKPPJF-CIAFOILYSA-N 0 0 319.360 4.718 40 30 DJEBRN CCOc1ccc(Cl)cc1/C=N\c1ccc(Cl)cc1O ZINC000409102298 257222807 /nfs/dbraw/zinc/22/28/07/257222807.db2.gz RQTIHWBOEJEWLY-NVMNQCDNSA-N 0 0 310.180 4.848 40 30 DJEBRN CSc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1Cl ZINC000409108947 257222823 /nfs/dbraw/zinc/22/28/23/257222823.db2.gz ZSFMIVHMZMYMKB-CXUHLZMHSA-N 0 0 306.774 4.721 40 30 DJEBRN C=CCc1cc(CNc2ccc(C)c(C)c2)cc(OCC)c1O ZINC000409109442 257222853 /nfs/dbraw/zinc/22/28/53/257222853.db2.gz DYLPSWNRRIWWIL-UHFFFAOYSA-N 0 0 311.425 4.748 40 30 DJEBRN C=CCc1cc(CNc2ccc(C)cc2C)cc(OC)c1OC ZINC000409110228 257223063 /nfs/dbraw/zinc/22/30/63/257223063.db2.gz UPLYMFMNHZCLSG-UHFFFAOYSA-N 0 0 311.425 4.661 40 30 DJEBRN COc1ccc2c(c1)Cc1sc(/N=C\c3cccs3)nc1-2 ZINC000409056425 257223323 /nfs/dbraw/zinc/22/33/23/257223323.db2.gz MDPNMGMYSMURCS-MFOYZWKCSA-N 0 0 312.419 4.535 40 30 DJEBRN COc1ccc(Oc2ccc(/N=C/c3cccn3C)cc2)cc1 ZINC000409095771 257223353 /nfs/dbraw/zinc/22/33/53/257223353.db2.gz JAFOLRPVVHMAOA-XSFVSMFZSA-N 0 0 306.365 4.577 40 30 DJEBRN Fc1cc(/C=N/c2cccc(Cl)c2)ccc1N1CCCC1 ZINC000409091071 257223584 /nfs/dbraw/zinc/22/35/84/257223584.db2.gz SVZXXMZNWQGFRK-UDWIEESQSA-N 0 0 302.780 4.830 40 30 DJEBRN CCn1c(C)cc(/C=N\c2ccccc2Br)c1C ZINC000409065682 257223654 /nfs/dbraw/zinc/22/36/54/257223654.db2.gz ISJICHYQPQMCRI-YVLHZVERSA-N 0 0 305.219 4.638 40 30 DJEBRN COc1ccc2c(c1)Cc1sc(/N=C\c3ccccc3F)nc1-2 ZINC000409045320 257224325 /nfs/dbraw/zinc/22/43/25/257224325.db2.gz GFTSMRZDTNFHNR-JMIUGGIZSA-N 0 0 324.380 4.613 40 30 DJEBRN Cc1nn(-c2ccccc2)c(C)c1C=NNc1ccc(C)c(C)c1 ZINC000409003270 257224702 /nfs/dbraw/zinc/22/47/02/257224702.db2.gz ZAUZHORHOYPAML-BKUYFWCQSA-N 0 0 318.424 4.552 40 30 DJEBRN Clc1ccc(/C=N/c2cccc(Br)c2)s1 ZINC000408967790 257225153 /nfs/dbraw/zinc/22/51/53/257225153.db2.gz UWRDPPNPUWJYFZ-VGOFMYFVSA-N 0 0 300.608 4.915 40 30 DJEBRN Clc1ccc(/C=N/c2ccc(Br)cc2)s1 ZINC000408965012 257225216 /nfs/dbraw/zinc/22/52/16/257225216.db2.gz FNTVOUXXOKSQPF-VGOFMYFVSA-N 0 0 300.608 4.915 40 30 DJEBRN COc1ccc(-n2cccc2/C=N\c2ccc(C)cc2C)cc1 ZINC000408858389 257225881 /nfs/dbraw/zinc/22/58/81/257225881.db2.gz OZYQLDGEVPPCTR-STZFKDTASA-N 0 0 304.393 4.853 40 30 DJEBRN Clc1ccc(-n2cccc2/C=N\OCc2ccccc2)cc1 ZINC000408847073 257225974 /nfs/dbraw/zinc/22/59/74/257225974.db2.gz OYHAENRHJQEEQJ-MOSHPQCFSA-N 0 0 310.784 4.681 40 30 DJEBRN Cc1cc(C=NNc2ccccc2)c(C)n1-c1cccc(C)c1 ZINC000408763737 257226864 /nfs/dbraw/zinc/22/68/64/257226864.db2.gz UOHMYXQVXQGVRX-KGENOOAVSA-N 0 0 303.409 4.849 40 30 DJEBRN C=CCOc1ccc(C(C)=NN=c2[nH]c3ccccc3s2)cc1 ZINC000408737472 257227267 /nfs/dbraw/zinc/22/72/67/257227267.db2.gz RGTBYODGWVUICY-DEDYPNTBSA-N 0 0 323.421 4.697 40 30 DJEBRN Cc1cc(/C=N/c2cccnc2)c(C)n1-c1ccc(Cl)cc1 ZINC000408737768 257227405 /nfs/dbraw/zinc/22/74/05/257227405.db2.gz GRVQYFCSZQHXJF-SRZZPIQSSA-N 0 0 309.800 4.893 40 30 DJEBRN Cc1cc(C=NNc2ccccc2)c(C)n1-c1ccc(F)cc1 ZINC000408737506 257227476 /nfs/dbraw/zinc/22/74/76/257227476.db2.gz BYNIGRCZYNKAIS-FYJGNVAPSA-N 0 0 307.372 4.679 40 30 DJEBRN Cc1ccc(C(=O)/C=C/c2ccc(C)c(Br)c2)cc1 ZINC000408691623 257228560 /nfs/dbraw/zinc/22/85/60/257228560.db2.gz IYHNLPMHQLOSPY-JXMROGBWSA-N 0 0 315.210 4.962 40 30 DJEBRN C=CCc1cc(C(=O)Nc2c(C)cccc2CC)ccc1OC ZINC000408705285 257228813 /nfs/dbraw/zinc/22/88/13/257228813.db2.gz BEYQJFNIVNEYQI-UHFFFAOYSA-N 0 0 309.409 4.547 40 30 DJEBRN COc1cc(C)c(/C=N/c2cc(Cl)ccc2C)cc1OC ZINC000408548870 257230414 /nfs/dbraw/zinc/23/04/14/257230414.db2.gz MMKRJVFBCOHVHN-VXLYETTFSA-N 0 0 303.789 4.725 40 30 DJEBRN Cc1ccc(NC(CC(C)C)=C2C(=O)c3ccccc3C2=O)cc1 ZINC000104223555 257232540 /nfs/dbraw/zinc/23/25/40/257232540.db2.gz FRIPVDRFRRXTGL-PYCFMQQDSA-N 0 0 319.404 4.809 40 30 DJEBRN CC[C@@]12CC[C@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@]2(O)CC ZINC000254010517 257233306 /nfs/dbraw/zinc/23/33/06/257233306.db2.gz FTBJKONNNSKOLX-NJCPFYPZSA-N 0 0 316.485 4.659 40 30 DJEBRN C(N=Nc1ccccc1)=C(NNc1ccccc1)c1ccccc1 ZINC000016956053 518376136 /nfs/dbraw/zinc/37/61/36/518376136.db2.gz PAOZABFHQVNJMH-ZVTWKFDFSA-N 0 0 314.392 4.601 40 30 DJEBRN C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C=CC1=O ZINC000085738243 518660332 /nfs/dbraw/zinc/66/03/32/518660332.db2.gz NXIFNLNXFPAWTO-ZEWNOJEFSA-N 0 0 312.453 4.810 40 30 DJEBRN C=C1CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CC1=CC(=O)C=CC1=O ZINC000085738239 518662033 /nfs/dbraw/zinc/66/20/33/518662033.db2.gz NXIFNLNXFPAWTO-DVMWJLJYSA-N 0 0 312.453 4.810 40 30 DJEBRN CCCCCCCC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001669878 519967765 /nfs/dbraw/zinc/96/77/65/519967765.db2.gz XFVZKCKWWPUZRU-UHFFFAOYSA-N 0 0 307.390 4.891 40 30 DJEBRN CS(=O)(=O)OCCCCCCCCCCC[C@H]1C=CCC1 ZINC000006425045 525229048 /nfs/dbraw/zinc/22/90/48/525229048.db2.gz SQNFGGNUBNRUQG-KRWDZBQOSA-N 0 0 316.507 4.830 40 30 DJEBRN Cc1ccc(/C=N/CCCCCC/N=C/c2ccc(C)o2)o1 ZINC000003105810 525963706 /nfs/dbraw/zinc/96/37/06/525963706.db2.gz BHKZHANQEJDMMM-IWGRKNQJSA-N 0 0 300.402 4.588 40 30 DJEBRN O=C(/C=C(\C(=O)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000016955847 527593214 /nfs/dbraw/zinc/59/32/14/527593214.db2.gz MEBZZSFHCRISAQ-SILNSSARSA-N 0 0 312.368 4.836 40 30 DJEBRN COc1ccc(/C=N/c2ccc(C)c(C)c2)cc1Br ZINC000000437765 563630337 /nfs/dbraw/zinc/63/03/37/563630337.db2.gz OKAFMTXKENZILT-VCHYOVAHSA-N 0 0 318.214 4.825 40 30 DJEBRN O=C(C=CNc1ccc(F)cc1)c1ccc(Cl)cc1Cl ZINC000006322179 563924518 /nfs/dbraw/zinc/92/45/18/563924518.db2.gz KNAFDZAQTLRAJK-BQYQJAHWSA-N 0 0 310.155 4.941 40 30 DJEBRN COc1cccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000071977077 563501101 /nfs/dbraw/zinc/50/11/01/563501101.db2.gz LDPUSSHOBJTJIQ-VMPITWQZSA-N 0 0 307.176 4.898 40 30 DJEBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@H](S)[C@]3(C)CC[C@@H]21 ZINC000008581328 563347679 /nfs/dbraw/zinc/34/76/79/563347679.db2.gz HBZMJQDNLJCESO-VPAKFMSCSA-N 0 0 302.483 4.850 40 30 DJEBRN Cc1ccc(NC2=NC(=O)SC2=Cc2ccc(F)cc2)cc1 ZINC000032597679 563442796 /nfs/dbraw/zinc/44/27/96/563442796.db2.gz SVHTUWWRFFIZKW-GDNBJRDFSA-N 0 0 312.369 4.662 40 30 DJEBRN C[C@@H]1CCc2nc(Cl)c(C#N)c(-c3cccc(F)c3)c2C1 ZINC000096511111 563486271 /nfs/dbraw/zinc/48/62/71/563486271.db2.gz OOKLBFKCPGKPTD-SNVBAGLBSA-N 0 0 300.764 4.538 40 30 DJEBRN CCCCCCCC(=O)NCc1ccc(Cl)cc1Cl ZINC000100406425 563550511 /nfs/dbraw/zinc/55/05/11/563550511.db2.gz MNZOBWQXZTXKBY-UHFFFAOYSA-N 0 0 302.245 4.970 40 30 DJEBRN Cc1ccc2[nH]c(S[C@@H]3CCCCCC/C3=N/O)nc2c1 ZINC000100965060 563554834 /nfs/dbraw/zinc/55/48/34/563554834.db2.gz SHNUGYLYIPRESI-JPVKTXQWSA-N 0 0 303.431 4.516 40 30 DJEBRN CCCCCCCCCC[C@H](C(=O)OC)P(=O)(OC)OC ZINC000104332842 563564299 /nfs/dbraw/zinc/56/42/99/563564299.db2.gz FEMBTDKIIIZBAM-CQSZACIVSA-N 0 0 322.382 4.545 40 30 DJEBRN Clc1ccc(/C=N\CCC/N=C\c2ccc(Cl)cc2)cc1 ZINC000104386307 563564457 /nfs/dbraw/zinc/56/44/57/563564457.db2.gz WXDYPNCEAYJOSS-FDYZEBBJSA-N 0 0 319.235 4.922 40 30 DJEBRN CCOc1ccc(/C=N/c2ccccc2C)cc1Br ZINC000006963921 563596007 /nfs/dbraw/zinc/59/60/07/563596007.db2.gz ZUIUYLNMLOWPQM-WOJGMQOQSA-N 0 0 318.214 4.907 40 30 DJEBRN Cc1cc(/C=N/c2cccnc2)c(C)n1-c1cc(C)cc(C)c1 ZINC000100116877 563628782 /nfs/dbraw/zinc/62/87/82/563628782.db2.gz JIEAEXMWHOVICA-WSDLNYQXSA-N 0 0 303.409 4.857 40 30 DJEBRN Oc1ccc(/C=N/c2ccc(N3Cc4ccccc4C3)cc2)cc1 ZINC000101631377 563634432 /nfs/dbraw/zinc/63/44/32/563634432.db2.gz ZGNZPMVMLPRHHM-LPYMAVHISA-N 0 0 314.388 4.663 40 30 DJEBRN C=CCc1cc(C(=O)Nc2cccc(Cl)c2C)ccc1OC ZINC000014397912 563667758 /nfs/dbraw/zinc/66/77/58/563667758.db2.gz RFEAMEWSMXKSII-UHFFFAOYSA-N 0 0 315.800 4.638 40 30 DJEBRN Fc1ccc(C2=C(F)[C@H](F)[C@@H](F)C(F)=C2F)c(F)c1F ZINC000205452963 563693423 /nfs/dbraw/zinc/69/34/23/563693423.db2.gz WWWQVFBZASOBCJ-CMPLNLGQSA-N 0 0 300.148 4.625 40 30 DJEBRN C(=N/C1=N[C@@H](c2ccco2)[C@@H](c2ccco2)S1)\c1ccccc1 ZINC000059461320 563770906 /nfs/dbraw/zinc/77/09/06/563770906.db2.gz PXKZKEXEVVMXLA-LJNFXEMMSA-N 0 0 322.389 4.877 40 30 DJEBRN Cc1cc(C)c(/C=C2\S/C(=N/c3ccccc3)NC2=O)c(C)c1 ZINC000059514428 563772407 /nfs/dbraw/zinc/77/24/07/563772407.db2.gz HNGVITCTSLBDIK-BOPFTXTBSA-N 0 0 322.433 4.503 40 30 DJEBRN C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@]21CCCO1 ZINC000263609212 563794754 /nfs/dbraw/zinc/79/47/54/563794754.db2.gz UVAQHLGVSKJLTI-OXZADQLBSA-N 0 0 314.469 4.677 40 30 DJEBRN C=C(C)COc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000008570670 563835082 /nfs/dbraw/zinc/83/50/82/563835082.db2.gz TYGRNCZNTFFTLR-UHFFFAOYSA-N 0 0 319.763 4.686 40 30 DJEBRN C=CCOc1ccc(C(=O)Nc2ccccc2SCC)cc1 ZINC000219641426 563869084 /nfs/dbraw/zinc/86/90/84/563869084.db2.gz MCWKDPOSHGHLKT-UHFFFAOYSA-N 0 0 313.422 4.616 40 30 DJEBRN C=CCSc1ccccc1C(=O)Nc1ccccc1OCC ZINC000219796963 563869186 /nfs/dbraw/zinc/86/91/86/563869186.db2.gz AZGGSPZOTXENJX-UHFFFAOYSA-N 0 0 313.422 4.616 40 30 DJEBRN C=C1[C@@H]2C[C@@H]3[C@@H](c4ccc5c(c4)CCCN5C)OCC[C@]3(C2)[C@H]1C ZINC000257322966 563885543 /nfs/dbraw/zinc/88/55/43/563885543.db2.gz WIGQHEIMFJUKAT-KVQUSVNISA-N 0 0 323.480 4.749 40 30 DJEBRN C=CCOC(=O)/C=C/c1ccc(-c2cccc(Cl)c2C)o1 ZINC000226256674 563913175 /nfs/dbraw/zinc/91/31/75/563913175.db2.gz DOSQMPYVTWHQJB-CSKARUKUSA-N 0 0 302.757 4.651 40 30 DJEBRN C=CCOc1cccc(CNc2ccc(Br)cc2)c1 ZINC000006295878 563921223 /nfs/dbraw/zinc/92/12/23/563921223.db2.gz GLUHJUCCRUNDRH-UHFFFAOYSA-N 0 0 318.214 4.626 40 30 DJEBRN COc1ccc(Br)cc1/C=N/c1ccc(C)cc1 ZINC000008371804 563922272 /nfs/dbraw/zinc/92/22/72/563922272.db2.gz YYBKAIYKZWCCCD-LICLKQGHSA-N 0 0 304.187 4.517 40 30 DJEBRN CCOc1cc(/C=N/O)ccc1OCc1ccc2ccccc2c1 ZINC000006351082 563924400 /nfs/dbraw/zinc/92/44/00/563924400.db2.gz XBNVSJNVZCIFEZ-FYJGNVAPSA-N 0 0 321.376 4.626 40 30 DJEBRN Cc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(F)cc1F ZINC000006626239 563924454 /nfs/dbraw/zinc/92/44/54/563924454.db2.gz PWZKNFGNUYZITB-SSDVNMTOSA-N 0 0 318.342 4.763 40 30 DJEBRN COc1ccc(-n2cccc2/C=N/c2ccc(F)c(C)c2)cc1 ZINC000164838119 563924558 /nfs/dbraw/zinc/92/45/58/563924558.db2.gz KCYLHUBPGCFOMX-FYJGNVAPSA-N 0 0 308.356 4.684 40 30 DJEBRN CCN1c2ccccc2S/C1=C\C=C/C(=O)c1ccccc1 ZINC000096094075 563924614 /nfs/dbraw/zinc/92/46/14/563924614.db2.gz NZOWVNKBBLMBHB-ZEQMLXSTSA-N 0 0 307.418 4.899 40 30 DJEBRN CCOc1cccc(NC=CC(=O)c2ccc(Cl)cc2)c1 ZINC000107626189 563924662 /nfs/dbraw/zinc/92/46/62/563924662.db2.gz BWQDVVKXRGBZPU-ZHACJKMWSA-N 0 0 301.773 4.547 40 30 DJEBRN CCc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000000570363 563927168 /nfs/dbraw/zinc/92/71/68/563927168.db2.gz MMOIUAAKZFWRPS-LBPRGKRZSA-N 0 0 324.449 4.559 40 30 DJEBRN O=C(Nc1ccc(Cl)cc1)O/N=C/c1ccc(Cl)cc1 ZINC000003032891 563941675 /nfs/dbraw/zinc/94/16/75/563941675.db2.gz DBEYUENPVRGEIN-RQZCQDPDSA-N 0 0 309.152 4.576 40 30 DJEBRN Cc1csc(N=NC(C)c2ccc(-c3ccccc3)cc2)n1 ZINC000012200768 563959686 /nfs/dbraw/zinc/95/96/86/563959686.db2.gz KLMWHJAZHUASQP-XSFVSMFZSA-N 0 0 307.422 4.955 40 30 DJEBRN Cc1ccc(-c2csc(N=NCc3cccc(F)c3)n2)cc1 ZINC000011991918 563960022 /nfs/dbraw/zinc/96/00/22/563960022.db2.gz VGNAVZZYCKKKII-VXLYETTFSA-N 0 0 311.385 4.704 40 30 DJEBRN Cc1ccc(Cc2ccc(C#N)n2Cc2ccc(Cl)cc2)cc1 ZINC000226029998 201765373 /nfs/dbraw/zinc/76/53/73/201765373.db2.gz APRGQEQCYCWIEG-UHFFFAOYSA-N 0 0 320.823 4.961 40 30 DJEBRN CCOc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N ZINC000000042604 180676150 /nfs/dbraw/zinc/67/61/50/180676150.db2.gz WNZKWMNXHBPUIN-UHFFFAOYSA-N 0 0 314.388 4.994 40 30 DJEBRN CC(C)(C)C1CCC2(CC1)[C@H](C#N)[C@]2(C#N)C(=O)c1ccccc1 ZINC000000125942 180701003 /nfs/dbraw/zinc/70/10/03/180701003.db2.gz KUARLEDXBILAQF-HPAHXVRCSA-N 0 0 320.436 4.755 40 30 DJEBRN COc1ccccc1Oc1ccc(NC=C2CCCCC2=O)cc1 ZINC000000479268 180803526 /nfs/dbraw/zinc/80/35/26/180803526.db2.gz DBISJYIGTOWHJL-PFONDFGASA-N 0 0 323.392 4.926 40 30 DJEBRN O=C1C=CC(=O)c2c3c(ccc21)c1ccccc1n3-c1ccccc1 ZINC000001626801 180881048 /nfs/dbraw/zinc/88/10/48/180881048.db2.gz DJPKUBKDRCRYKZ-UHFFFAOYSA-N 0 0 323.351 4.719 40 30 DJEBRN Cc1ccc(Cl)cc1NC=C1C(=O)[C@]2(C)CC[C@H]1C2(C)C ZINC000002025298 180906567 /nfs/dbraw/zinc/90/65/67/180906567.db2.gz VMAPGIMVGQGDAF-IUSOGQAPSA-N 0 0 303.833 4.969 40 30 DJEBRN Cc1ccc(Cl)cc1NC=C1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C ZINC000002570737 180936594 /nfs/dbraw/zinc/93/65/94/180936594.db2.gz VMAPGIMVGQGDAF-GZGXJJEUSA-N 0 0 303.833 4.969 40 30 DJEBRN C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12 ZINC000004215039 181085365 /nfs/dbraw/zinc/08/53/65/181085365.db2.gz IVFYLRMMHVYGJH-VLOLGRDOSA-N 0 0 316.485 4.515 40 30 endogenous,in-man DJEBRN Cc1ccc2cc(/C=C/C(=O)c3ccc(N)cc3)c(Cl)nc2c1 ZINC000004713075 181140761 /nfs/dbraw/zinc/14/07/61/181140761.db2.gz CYZGBIGUSFMNGW-RMKNXTFCSA-N 0 0 322.795 4.675 40 30 DJEBRN C=C(C)COc1ccc([C@H]2OC[C@@H](CC)[C@@H](CCC)O2)cc1 ZINC000004775032 181150366 /nfs/dbraw/zinc/15/03/66/181150366.db2.gz MEGJGSNDKDGOFZ-LZQZEXGQSA-N 0 0 304.430 4.882 40 30 DJEBRN CC(C)(C)C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 ZINC000004852259 181163240 /nfs/dbraw/zinc/16/32/40/181163240.db2.gz BFLKDVWWAHCDSX-ZHACJKMWSA-N 0 0 313.422 4.629 40 30 DJEBRN Cc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 ZINC000004897323 181169380 /nfs/dbraw/zinc/16/93/80/181169380.db2.gz YSOQBFSBVMUAOS-IZZDOVSWSA-N 0 0 301.183 4.654 40 30 DJEBRN O=C(C=CNc1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1 ZINC000004905335 181170660 /nfs/dbraw/zinc/17/06/60/181170660.db2.gz BDFJYZLTOOJOOR-QXMHVHEDSA-N 0 0 318.332 4.557 40 30 DJEBRN CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000004921421 181173112 /nfs/dbraw/zinc/17/31/12/181173112.db2.gz NNJAFVSACXMXSE-UPGBMAIKSA-N 0 0 314.469 4.579 40 30 DJEBRN C=C1CC[C@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CC[C@H](C)CCO ZINC000077257181 191681689 /nfs/dbraw/zinc/68/16/89/191681689.db2.gz GTIFKCGLBKITLG-PRIDNEQBSA-N 0 0 306.490 4.763 40 30 biogenic,in-vitro DJEBRN C=CCSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 ZINC000005260690 181223447 /nfs/dbraw/zinc/22/34/47/181223447.db2.gz PVJAWXXKIHXUKY-UHFFFAOYSA-N 0 0 306.434 4.777 40 30 DJEBRN Cc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3C)NC2=O)cc1 ZINC000005376297 181235973 /nfs/dbraw/zinc/23/59/73/181235973.db2.gz WGTBHAKDCAQIIS-BOPFTXTBSA-N 0 0 322.433 4.503 40 30 DJEBRN CC(C)(C)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000005383704 181237102 /nfs/dbraw/zinc/23/71/02/181237102.db2.gz WEINVENHTMWFEA-LLVKDONJSA-N 0 0 318.486 4.755 40 30 DJEBRN Cc1cc(C)c(NC(=NC#N)Nc2c(C)cc(C)cc2C)c(C)c1 ZINC000005688292 181272680 /nfs/dbraw/zinc/27/26/80/181272680.db2.gz PJRSSXRXPBPSOK-UHFFFAOYSA-N 0 0 320.440 4.707 40 30 DJEBRN COc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC ZINC000006341179 181332597 /nfs/dbraw/zinc/33/25/97/181332597.db2.gz ZPHHSWGYZJFOBU-YRNVUSSQSA-N 0 0 310.393 4.723 40 30 DJEBRN Cc1ccc(C(=O)O/N=C2\CCC\C2=C\c2ccccc2)cc1 ZINC000006487126 181345167 /nfs/dbraw/zinc/34/51/67/181345167.db2.gz JFHSIFOBUNRDQH-LEDZZQCTSA-N 0 0 305.377 4.775 40 30 DJEBRN N#Cc1ccc2c(ccn2Cc2c(Cl)cccc2Cl)c1 ZINC000216945955 201505769 /nfs/dbraw/zinc/50/57/69/201505769.db2.gz FCLYOXWKNITJQZ-UHFFFAOYSA-N 0 0 301.176 4.868 40 30 DJEBRN N#Cc1cc([N+](=O)[O-])ccc1Nc1cc(Cl)ccc1Cl ZINC000008731120 181580023 /nfs/dbraw/zinc/58/00/23/181580023.db2.gz NEHWMMWBDXKSMN-UHFFFAOYSA-N 0 0 308.124 4.517 40 30 DJEBRN N#Cc1c(Cl)nc2c(c1C#N)CCCCCCCCCC2 ZINC000015107858 181989197 /nfs/dbraw/zinc/98/91/97/181989197.db2.gz AJPAEDQWFLBBQK-UHFFFAOYSA-N 0 0 301.821 4.698 40 30 DJEBRN Fc1cccc(/N=C/c2nc(-c3ccccc3)n3ccccc23)c1 ZINC000015441594 182002450 /nfs/dbraw/zinc/00/24/50/182002450.db2.gz RVNUUNOYRQUHOY-HYARGMPZSA-N 0 0 315.351 4.891 40 30 DJEBRN CN(C)c1ccc(/N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1 ZINC000015986156 182027641 /nfs/dbraw/zinc/02/76/41/182027641.db2.gz JWYJYJWDFHHNRC-WOFUFUJRSA-N 0 0 319.452 4.766 40 30 DJEBRN Cc1ccc(/N=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(O)c1 ZINC000016291072 182039123 /nfs/dbraw/zinc/03/91/23/182039123.db2.gz ZYQYTZAULAVREW-ODLFYWEKSA-N 0 0 322.320 4.619 40 30 DJEBRN Cc1ccc([C@H](O)[C@H](/N=C/c2ccccc2)c2ccccc2)cc1 ZINC000016292116 182039793 /nfs/dbraw/zinc/03/97/93/182039793.db2.gz IDECGFGBQKBDJH-ZBWFQAOJSA-N 0 0 315.416 4.889 40 30 DJEBRN O=C(/C=C/c1cc(F)cc(F)c1)/C=C/c1cc(F)cc(F)c1 ZINC000016383404 182043031 /nfs/dbraw/zinc/04/30/31/182043031.db2.gz ONIXBRSPDYMROH-ZPUQHVIOSA-N 0 0 306.258 4.539 40 30 DJEBRN COc1ccccc1/C=N\N=C1c2ccccc2-c2ccccc21 ZINC000016920958 182064716 /nfs/dbraw/zinc/06/47/16/182064716.db2.gz DTPXFXDZNYDOOL-HMAPJEAMSA-N 0 0 312.372 4.547 40 30 DJEBRN Cc1cc2c(c(Cl)c1)O/C(=C\c1ccc(Cl)cc1)C2=O ZINC000016958728 182066695 /nfs/dbraw/zinc/06/66/95/182066695.db2.gz KKKGJPXNYLRKKI-ZSOIEALJSA-N 0 0 305.160 4.918 40 30 DJEBRN CC(C)=C1C(=O)C(=O)C2C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O ZINC000018021836 182089409 /nfs/dbraw/zinc/08/94/09/182089409.db2.gz KZAPVZIQILABNM-RBZFPXEDSA-N 0 0 316.441 4.529 40 30 biogenic,in-vitro DJEBRN Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1Cl ZINC000100105823 193794091 /nfs/dbraw/zinc/79/40/91/193794091.db2.gz YCIXCUXLLDQWGM-IUXPMGMMSA-N 0 0 309.152 4.961 40 30 DJEBRN O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1c2ccccc2CCc2ccccc21 ZINC000016524865 256526921 /nfs/dbraw/zinc/52/69/21/256526921.db2.gz MRJNCRPNZUXING-FXTRCXMLSA-N 0 0 318.420 4.552 40 30 DJEBRN CCC(=CC(=O)c1ccc(OC)cc1)Nc1cccc(C)c1C ZINC000059489064 256539943 /nfs/dbraw/zinc/53/99/43/256539943.db2.gz UYDABZMOQBULOA-GHRIWEEISA-N 0 0 309.409 4.901 40 30 DJEBRN CCCCCCCCOc1c(Cl)cc(CO)cc1OC ZINC000059055097 257217157 /nfs/dbraw/zinc/21/71/57/257217157.db2.gz SZCCXUCANQGDSC-UHFFFAOYSA-N 0 0 300.826 4.580 40 30 DJEBRN CCc1ccccc1/N=C/c1cccn1-c1ccc(OC)cc1 ZINC000059104730 257217294 /nfs/dbraw/zinc/21/72/94/257217294.db2.gz QZBYCJYHUIDHFQ-RCCKNPSSSA-N 0 0 304.393 4.799 40 30 DJEBRN CCCOc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1 ZINC000409336596 257220248 /nfs/dbraw/zinc/22/02/48/257220248.db2.gz QEJCFXACYVKKFM-KRWDZBQOSA-N 0 0 321.420 4.918 40 30 DJEBRN COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OC ZINC000409209052 257220789 /nfs/dbraw/zinc/22/07/89/257220789.db2.gz FEXIGQJCTJPZMV-VXLYETTFSA-N 0 0 303.789 4.725 40 30 DJEBRN COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1O ZINC000409210262 257220794 /nfs/dbraw/zinc/22/07/94/257220794.db2.gz FVIDGZUWYMABSV-QGMBQPNBSA-N 0 0 310.180 4.767 40 30 DJEBRN O=C1CCCC1=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000409177853 257221244 /nfs/dbraw/zinc/22/12/44/257221244.db2.gz IDVIXIUDPGKINV-FPLPWBNLSA-N 0 0 323.236 4.773 40 30 DJEBRN Cc1ccc(-c2ccc(C=NNc3ccccc3)o2)c([N+](=O)[O-])c1 ZINC000409199414 257221331 /nfs/dbraw/zinc/22/13/31/257221331.db2.gz CZNZYHXGTMGHLN-XDHOZWIPSA-N 0 0 321.336 4.609 40 30 DJEBRN CCOc1ccc(-n2c(C)cc(/C=N/c3ccco3)c2C)cc1 ZINC000409186850 257221343 /nfs/dbraw/zinc/22/13/43/257221343.db2.gz IPQDQYQHSXFQRW-DEDYPNTBSA-N 0 0 308.381 4.836 40 30 DJEBRN C=CCn1c(C)c(/C=N/c2oc(C)c(C)c2C#N)c2ccccc21 ZINC000409160756 257221909 /nfs/dbraw/zinc/22/19/09/257221909.db2.gz IYBXLPBQXJWEJC-WSDLNYQXSA-N 0 0 317.392 4.968 40 30 DJEBRN C=CCc1cc(CNc2ccccc2C)cc(OC)c1OCC ZINC000409121053 257222151 /nfs/dbraw/zinc/22/21/51/257222151.db2.gz XZBWTHWGUNOCQI-UHFFFAOYSA-N 0 0 311.425 4.743 40 30 DJEBRN C=CCOc1ccc(CNc2ccc(C)c(C)c2)cc1OCC ZINC000409115423 257222578 /nfs/dbraw/zinc/22/25/78/257222578.db2.gz ROXNCYUQATZQEM-UHFFFAOYSA-N 0 0 311.425 4.879 40 30 DJEBRN CSc1ccccc1/N=C/c1ccc(N2CCCC2)c(F)c1 ZINC000409099871 257222827 /nfs/dbraw/zinc/22/28/27/257222827.db2.gz MGRKVRSMBZVSFK-DEDYPNTBSA-N 0 0 314.429 4.898 40 30 DJEBRN Cc1nc(N=NC(C)c2ccc(Cl)c(Cl)c2)sc1C ZINC000409051922 257224003 /nfs/dbraw/zinc/22/40/03/257224003.db2.gz DIBIKXIGRKHTTR-CAOOACKPSA-N 0 0 314.241 4.903 40 30 DJEBRN Cc1ccc(C(C)N=Nc2nc(-c3ccccc3)c(C)s2)o1 ZINC000409051928 257224055 /nfs/dbraw/zinc/22/40/55/257224055.db2.gz DRAHJCPWKBJSHR-XDHOZWIPSA-N 0 0 311.410 4.856 40 30 DJEBRN CC[C@H](C)Oc1ccc(/C=N\c2cccc(O)c2)cc1Cl ZINC000409014981 257224109 /nfs/dbraw/zinc/22/41/09/257224109.db2.gz RBHRWFKYJUMOTE-XHEYCZLTSA-N 0 0 303.789 4.974 40 30 DJEBRN CC(=O)c1ccc(N=Cc2ccc(N3CCCC3)cc2C)cc1 ZINC000408962218 257225419 /nfs/dbraw/zinc/22/54/19/257225419.db2.gz XKJKPNPQOOLSCP-KGENOOAVSA-N 0 0 306.409 4.548 40 30 DJEBRN Clc1ccc(/N=C\c2ccc(N3CCCC3)o2)cc1Cl ZINC000408845436 257225847 /nfs/dbraw/zinc/22/58/47/257225847.db2.gz MWMLCOBEXQDRSJ-ZDLGFXPLSA-N 0 0 309.196 4.937 40 30 DJEBRN COc1ccc(/N=C\c2cc(C)n(-c3cccc(C)c3)c2C)cn1 ZINC000408756805 257226447 /nfs/dbraw/zinc/22/64/47/257226447.db2.gz UPRLNPODWUFNAS-MTJSOVHGSA-N 0 0 319.408 4.557 40 30 DJEBRN COc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)c(C)c1 ZINC000408742629 257226773 /nfs/dbraw/zinc/22/67/73/257226773.db2.gz WYEOWGDRVYFNNP-RGVLZGJSSA-N 0 0 310.422 4.566 40 30 DJEBRN Cc1cc(/C=N/c2ccccc2)c(C)n1-c1ccc(N(C)C)cc1 ZINC000408743029 257226917 /nfs/dbraw/zinc/22/69/17/257226917.db2.gz YRULDQBWDLFRLO-PXLXIMEGSA-N 0 0 317.436 4.911 40 30 DJEBRN COc1cccc(/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)c1 ZINC000408738377 257227176 /nfs/dbraw/zinc/22/71/76/257227176.db2.gz WCXTYAFRTSTWQG-LPYMAVHISA-N 0 0 322.383 4.992 40 30 DJEBRN CCC(C)(C)[C@@H]1CCC(=O)C(=CNc2ccccc2OC)C1 ZINC000408563226 257229612 /nfs/dbraw/zinc/22/96/12/257229612.db2.gz JRSCICJEUKXPKR-SZGUKTLCSA-N 0 0 301.430 4.796 40 30 DJEBRN CCC(C)(C)[C@@H]1CCC(=O)C(=CNCc2ccc(F)cc2)C1 ZINC000408564364 257229766 /nfs/dbraw/zinc/22/97/66/257229766.db2.gz ZHJOPRYWUQYICM-QJPKHSJYSA-N 0 0 303.421 4.605 40 30 DJEBRN CC(/C=C/C=C(C)\C=C/C1=C(C)C(=O)CCC1(C)C)=C\CO ZINC000299888590 334258580 /nfs/dbraw/zinc/25/85/80/334258580.db2.gz PLIUCYCUYQIBDZ-GETKSNEZSA-N 0 0 300.442 4.689 40 30 DJEBRN CCc1ccc(CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000023997146 523873449 /nfs/dbraw/zinc/87/34/49/523873449.db2.gz KTBVDZSOWZSKLO-XDHOZWIPSA-N 0 0 307.422 4.819 40 30 DJEBRN Oc1ccccc1/N=C/c1ccc(/C=N\c2ccccc2O)cc1 ZINC000018153196 526370633 /nfs/dbraw/zinc/37/06/33/526370633.db2.gz VVMRPNQOQNNHGI-VOKWCDJLSA-N 0 0 316.360 4.599 40 30 DJEBRN O/N=C1/CCC=CCC[C@H]1Sc1nc2ccccc2s1 ZINC000100977141 563555216 /nfs/dbraw/zinc/55/52/16/563555216.db2.gz FCWNNTCTCGAHLD-IBMVTQGUSA-N 0 0 304.440 4.717 40 30 DJEBRN O/N=C1/CCC=CCC[C@@H]1Sc1nc2ccccc2s1 ZINC000100977145 563555406 /nfs/dbraw/zinc/55/54/06/563555406.db2.gz FCWNNTCTCGAHLD-KEWCFWPCSA-N 0 0 304.440 4.717 40 30 DJEBRN CCCCCCCCOP(=O)(N1C[C@H]1CC)N1C[C@H]1CC ZINC000301054485 563807666 /nfs/dbraw/zinc/80/76/66/563807666.db2.gz UUYGYIWMOZPCLX-ABJVKXSMSA-N 0 0 316.426 4.660 40 30 DJEBRN O=C(c1ccccc1)[C@]1(c2ccccc2)O[C@H]1c1ccccc1 ZINC000001589755 563286162 /nfs/dbraw/zinc/28/61/62/563286162.db2.gz WLBCXDDYEIKDGB-SFTDATJTSA-N 0 0 300.357 4.536 40 30 DJEBRN O=C(c1ccccc1)[C@@]1(c2ccccc2)O[C@@H]1c1ccccc1 ZINC000001589758 563286311 /nfs/dbraw/zinc/28/63/11/563286311.db2.gz WLBCXDDYEIKDGB-NHCUHLMSSA-N 0 0 300.357 4.536 40 30 DJEBRN COc1ccccc1/C=N/N=C1c2ccccc2-c2ccccc21 ZINC000001710134 563292384 /nfs/dbraw/zinc/29/23/84/563292384.db2.gz DTPXFXDZNYDOOL-HYARGMPZSA-N 0 0 312.372 4.547 40 30 DJEBRN CC/C(=C1/C=CC(=O)S1)[C@H](CC)c1ccc(OC(C)=O)cc1 ZINC000001711833 563292730 /nfs/dbraw/zinc/29/27/30/563292730.db2.gz CYZIBHGLFHMMJY-XNSRXUQDSA-N 0 0 316.422 4.599 40 30 DJEBRN CC/C(=C1/C=CC(=O)S1)[C@@H](CC)c1ccc(OC(C)=O)cc1 ZINC000001711831 563292761 /nfs/dbraw/zinc/29/27/61/563292761.db2.gz CYZIBHGLFHMMJY-MWWIPNPYSA-N 0 0 316.422 4.599 40 30 DJEBRN CC1(C)C/C(=C/c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21 ZINC000001744865 563294624 /nfs/dbraw/zinc/29/46/24/563294624.db2.gz XOBGQJRAECNMNP-KAMYIIQDSA-N 0 0 307.349 4.542 40 30 DJEBRN CC1(C)C(N=Nc2ccccc2)C(C)(C)C1N=Nc1ccccc1 ZINC000001739791 563294741 /nfs/dbraw/zinc/29/47/41/563294741.db2.gz HFLHYFQOZWELKL-UHFFFAOYSA-N 0 0 320.440 4.989 40 30 DJEBRN CCCCCCCCCCCn1cnc2c1nc[nH]c2=S ZINC000001865652 563297143 /nfs/dbraw/zinc/29/71/43/563297143.db2.gz UMZUQQSGHQSBFF-UHFFFAOYSA-N 0 0 306.479 4.646 40 30 DJEBRN Clc1c(Cl)c(Cl)c(OC[C@@H]2CO2)c(Cl)c1Cl ZINC000002043366 563298053 /nfs/dbraw/zinc/29/80/53/563298053.db2.gz PFDCHZHXWKDTRX-VKHMYHEASA-N 0 0 322.402 4.731 40 30 DJEBRN O=C(/C=C\c1cccc2ccccc12)c1ccccc1[N+](=O)[O-] ZINC000005181191 563328977 /nfs/dbraw/zinc/32/89/77/563328977.db2.gz KABYOOQYKVUWOU-SEYXRHQNSA-N 0 0 303.317 4.644 40 30 DJEBRN CCOc1ccccc1/C=N/NCc1c(Cl)cccc1Cl ZINC000009194951 563352052 /nfs/dbraw/zinc/35/20/52/563352052.db2.gz DHDANGDQQPTSED-VXLYETTFSA-N 0 0 323.223 4.516 40 30 DJEBRN CCOc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1 ZINC000009195077 563352266 /nfs/dbraw/zinc/35/22/66/563352266.db2.gz RBPXDRJGWGPYNB-VXLYETTFSA-N 0 0 323.223 4.516 40 30 DJEBRN CC(=NOC(=O)Nc1ccccc1)c1ccc2ccccc2c1O ZINC000016137262 563411444 /nfs/dbraw/zinc/41/14/44/563411444.db2.gz QVYFGKBKLRAUAN-FYJGNVAPSA-N 0 0 320.348 4.518 40 30 DJEBRN CC(=NOC(=O)Nc1ccccc1)c1cccc2ccccc21 ZINC000016136675 563411547 /nfs/dbraw/zinc/41/15/47/563411547.db2.gz ZOHHCVYVFAPRSV-STZFKDTASA-N 0 0 304.349 4.813 40 30 DJEBRN CC(=CC(=O)c1cccnc1)Nc1ccc(Cl)c(Cl)c1 ZINC000032100686 563441958 /nfs/dbraw/zinc/44/19/58/563441958.db2.gz OFRJMQDLSBJARI-JXMROGBWSA-N 0 0 307.180 4.587 40 30 DJEBRN CCCCCCCCCCCCCO[C@@H]1CCS(=O)(=O)C1 ZINC000100747817 563451805 /nfs/dbraw/zinc/45/18/05/563451805.db2.gz AWWJWHJUPZKGLI-QGZVFWFLSA-N 0 0 318.523 4.501 40 30 DJEBRN CC(=NN=c1[nH]c2ccccc2s1)c1c[nH]c2ccccc12 ZINC000055060317 563471193 /nfs/dbraw/zinc/47/11/93/563471193.db2.gz ALTRQWJTLKNPAE-RGVLZGJSSA-N 0 0 306.394 4.614 40 30 DJEBRN O=C(/C=C/c1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl ZINC000071976958 563501206 /nfs/dbraw/zinc/50/12/06/563501206.db2.gz TUWBRJGTLDQVAW-ORCRQEGFSA-N 0 0 321.159 4.618 40 30 DJEBRN CCCCCCCCCCCCC[C@@H]1CCS(=O)(=O)O1 ZINC000100304950 563549535 /nfs/dbraw/zinc/54/95/35/563549535.db2.gz UEBQFXPPZASWJO-MRXNPFEDSA-N 0 0 304.496 4.806 40 30 DJEBRN O=C(C=CNc1ccc(Cl)cc1F)c1ccc(Cl)cc1 ZINC000100937551 563554779 /nfs/dbraw/zinc/55/47/79/563554779.db2.gz XJHYHSXOKDSJGZ-FPLPWBNLSA-N 0 0 310.155 4.941 40 30 DJEBRN CCCCCCCC[C@H]1CCC(=O)c2[nH]c(C)c(OC)c(=O)c21 ZINC000085733018 563557683 /nfs/dbraw/zinc/55/76/83/563557683.db2.gz SJWGGIJOUKBIPF-AWEZNQCLSA-N 0 0 319.445 4.503 40 30 biogenic DJEBRN COc1cc(/C=N\c2ccc(C(C)C)cc2)cc(OC)c1OC ZINC000102948725 563560308 /nfs/dbraw/zinc/56/03/08/563560308.db2.gz BNJVKTRSEJDNPE-NDENLUEZSA-N 0 0 313.397 4.586 40 30 DJEBRN CCOc1cc(/C=N/c2cc(C(C)C)c(O)cc2C)ccc1O ZINC000104345129 563564412 /nfs/dbraw/zinc/56/44/12/563564412.db2.gz VQJGIOJWWHAHJV-RGVLZGJSSA-N 0 0 313.397 4.679 40 30 DJEBRN C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12 ZINC000118931157 563594087 /nfs/dbraw/zinc/59/40/87/563594087.db2.gz QLPXACPMYLBLST-ROQVDZSBSA-N 0 0 316.485 4.515 40 30 DJEBRN CC(=O)C1=CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118931970 563594143 /nfs/dbraw/zinc/59/41/43/563594143.db2.gz WMGRPBXJTKDUHJ-VTZQMFNYSA-N 0 0 316.485 4.515 40 30 DJEBRN C=CCOc1cccc(NC(=S)NC2(C(C)C)CCCC2)c1 ZINC000225868732 563604506 /nfs/dbraw/zinc/60/45/06/563604506.db2.gz VJJHYDNRLQETKL-UHFFFAOYSA-N 0 0 318.486 4.507 40 30 DJEBRN COc1ccccc1C(C)N=Nc1nc(-c2ccccc2)cs1 ZINC000007350044 563640170 /nfs/dbraw/zinc/64/01/70/563640170.db2.gz JDIUMQDWTNGIOM-DEDYPNTBSA-N 0 0 323.421 4.655 40 30 DJEBRN Clc1ccc(CN/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000010118825 563652346 /nfs/dbraw/zinc/65/23/46/563652346.db2.gz YVCPUSMMGVPFGM-DJKKODMXSA-N 0 0 313.615 4.771 40 30 DJEBRN COc1cccc(/C=N/c2ccc3c(c2)C(=O)c2ccccc2-3)c1 ZINC000008130338 563718911 /nfs/dbraw/zinc/71/89/11/563718911.db2.gz XMCPIYGOMXJUIM-LPYMAVHISA-N 0 0 313.356 4.657 40 30 DJEBRN CC1=CC(C)(C)N(C)c2ccc(/C=N\c3ccccc3O)cc21 ZINC000223471850 563734174 /nfs/dbraw/zinc/73/41/74/563734174.db2.gz RVIQLCICEBJPPL-BKUYFWCQSA-N 0 0 306.409 4.775 40 30 DJEBRN C[C@H]1CC(C)(C)N(C)c2ccc(/C=N\c3ccccc3O)cc21 ZINC000223526562 563734670 /nfs/dbraw/zinc/73/46/70/563734670.db2.gz KNFNAAQBRIWWDO-DTHVTWRFSA-N 0 0 308.425 4.865 40 30 DJEBRN C=CCOc1ccc(/C=C/C(=O)c2ccc(OCC)cc2)cc1 ZINC000059444492 563770745 /nfs/dbraw/zinc/77/07/45/563770745.db2.gz UYMSFTDBQSUXEM-VGOFMYFVSA-N 0 0 308.377 4.546 40 30 DJEBRN C(=N/C1=N[C@@H](c2ccco2)[C@H](c2ccco2)S1)\c1ccccc1 ZINC000059461318 563770958 /nfs/dbraw/zinc/77/09/58/563770958.db2.gz PXKZKEXEVVMXLA-AKOHYNGRSA-N 0 0 322.389 4.877 40 30 DJEBRN CC(=O)C1=CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 ZINC000245240791 563780642 /nfs/dbraw/zinc/78/06/42/563780642.db2.gz STRCYECQHUNYRH-TWYNJABESA-N 0 0 314.469 4.724 40 30 DJEBRN COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1Cl ZINC000006898387 563822219 /nfs/dbraw/zinc/82/22/19/563822219.db2.gz LCZKSMWWJGWTSM-RMKNXTFCSA-N 0 0 307.176 4.898 40 30 DJEBRN C=CCn1c(-c2ccc(CC)cc2)cs/c1=N/c1ccccn1 ZINC000102781349 563831929 /nfs/dbraw/zinc/83/19/29/563831929.db2.gz SAXWXDNQKBOCKV-XUTLUUPISA-N 0 0 321.449 4.592 40 30 DJEBRN C=C(C)COc1cccc(C(=O)Nc2ccc(Cl)cc2C)c1 ZINC000008570570 563834971 /nfs/dbraw/zinc/83/49/71/563834971.db2.gz PDSOLMXGPRTUKZ-UHFFFAOYSA-N 0 0 315.800 4.856 40 30 DJEBRN C=CCSc1nc2c(c(-c3ccc(Cl)cc3)n1)CCCC2 ZINC000016138474 563839900 /nfs/dbraw/zinc/83/99/00/563839900.db2.gz WJDUNSOVIISFBH-UHFFFAOYSA-N 0 0 316.857 4.954 40 30 DJEBRN Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c(C#N)c2N)cc1 ZINC000001642513 563863594 /nfs/dbraw/zinc/86/35/94/563863594.db2.gz YDTIFVONFDASLJ-UHFFFAOYSA-N 0 0 307.784 4.560 40 30 DJEBRN C=CCSc1ccccc1C(=O)Nc1cc(C)ccc1OC ZINC000219800521 563869169 /nfs/dbraw/zinc/86/91/69/563869169.db2.gz INLPDTHATYXRCW-UHFFFAOYSA-N 0 0 313.422 4.534 40 30 DJEBRN O/N=C/c1ccc(-c2nc3ccc(F)cc3s2)cc1Cl ZINC000045923318 563889049 /nfs/dbraw/zinc/88/90/49/563889049.db2.gz ZNSSWMALISOWQV-REZTVBANSA-N 0 0 306.749 4.564 40 30 DJEBRN N#Cc1ccc(CSc2ccc(Br)cc2)cc1 ZINC000037374534 563914150 /nfs/dbraw/zinc/91/41/50/563914150.db2.gz RQDGYCOUQGODJE-UHFFFAOYSA-N 0 0 304.212 4.613 40 30 DJEBRN C#CCOc1ccc2ccccc2c1CNc1ccc(F)cc1 ZINC000006295428 563921326 /nfs/dbraw/zinc/92/13/26/563921326.db2.gz COCUSGAHKKOIPG-UHFFFAOYSA-N 0 0 305.352 4.603 40 30 DJEBRN CCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1OC ZINC000006964107 563921908 /nfs/dbraw/zinc/92/19/08/563921908.db2.gz QAGACXOEMNJMCK-YBFXNURJSA-N 0 0 303.789 4.806 40 30 DJEBRN CCc1ccc(/N=C/c2cc(Br)ccc2OC)cc1 ZINC000008084455 563922139 /nfs/dbraw/zinc/92/21/39/563922139.db2.gz MCIMKQUAANKDJU-WOJGMQOQSA-N 0 0 318.214 4.771 40 30 DJEBRN C=CCOc1ccc(Cl)cc1/C=N/c1ccc(OC)cc1 ZINC000008116472 563922228 /nfs/dbraw/zinc/92/22/28/563922228.db2.gz WMRPVYIWBITHKF-XDHOZWIPSA-N 0 0 301.773 4.664 40 30 DJEBRN COc1ccc(Br)cc1/C=N/c1ccc(C)cc1C ZINC000008368537 563922297 /nfs/dbraw/zinc/92/22/97/563922297.db2.gz FHAXUULPVZAGQS-VCHYOVAHSA-N 0 0 318.214 4.825 40 30 DJEBRN C=CCOc1c(Cl)cc(/C=N/c2ccccc2)cc1OC ZINC000008111056 563922327 /nfs/dbraw/zinc/92/23/27/563922327.db2.gz FPBJPPQUIMKKMG-XDHOZWIPSA-N 0 0 301.773 4.664 40 30 DJEBRN CCOc1ccc(Cl)cc1/C=N/NCc1ccc(Cl)cc1 ZINC000010118680 563922627 /nfs/dbraw/zinc/92/26/27/563922627.db2.gz NIQHQSQNRKNNJA-RGVLZGJSSA-N 0 0 323.223 4.516 40 30 DJEBRN N#Cc1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000006926128 563927328 /nfs/dbraw/zinc/92/73/28/563927328.db2.gz NMYAXCKQDIUZEK-UHFFFAOYSA-N 0 0 306.152 4.509 40 30 DJEBRN N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)c(Cl)c1 ZINC000008731121 563927475 /nfs/dbraw/zinc/92/74/75/563927475.db2.gz YFUPUCOXERXLFH-UHFFFAOYSA-N 0 0 308.124 4.517 40 30 DJEBRN CC(C)c1ccc([C@@H]2O[C@]23CSc2ccccc2C3=O)cc1 ZINC000008782812 563927556 /nfs/dbraw/zinc/92/75/56/563927556.db2.gz QFXYQNNHLVYFHQ-OALUTQOASA-N 0 0 310.418 4.609 40 30 DJEBRN Cc1ccc(C(=O)c2ccccc2)c(/N=C/c2ccccc2O)c1 ZINC000225782091 563938773 /nfs/dbraw/zinc/93/87/73/563938773.db2.gz LVRZIKBFBUZLGV-HYARGMPZSA-N 0 0 315.372 4.682 40 30 DJEBRN Cc1ccc(/C=C\C(=O)c2ccc(Br)cc2)cc1 ZINC000008617631 563949626 /nfs/dbraw/zinc/94/96/26/563949626.db2.gz YSOQBFSBVMUAOS-WDZFZDKYSA-N 0 0 301.183 4.654 40 30 DJEBRN