smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)F)ccc2c1 ZINC000090397180 185294345 /nfs/dbraw/zinc/29/43/45/185294345.db2.gz IOPXGTLNGWAWLY-UHFFFAOYSA-N 0 0 311.200 4.833 10 30 DJEERN COc1ccc2c(Cl)nc(C#N)c(-c3cccc(F)c3)c2c1 ZINC000090568354 185304204 /nfs/dbraw/zinc/30/42/04/185304204.db2.gz IPZMXYVEWARUQQ-UHFFFAOYSA-N 0 0 312.731 4.575 10 30 DJEERN C=C[C@]1(C)CC[C@H]2[C@@](C)(CC[C@H]3[C@](C)(CO)CCC[C@@]32C)O1 ZINC000149170493 186047703 /nfs/dbraw/zinc/04/77/03/186047703.db2.gz MONXCRDSDZQGGT-HMGBVJPOSA-N 0 0 306.490 4.715 10 30 biogenic DJEERN CC(C)(C)C(=O)NC(NC(=O)C(C)(C)C)c1ccc(F)cc1 ZINC000003303195 181002411 /nfs/dbraw/zinc/00/24/11/181002411.db2.gz PRTMHWHEZNNWHU-UHFFFAOYSA-N 0 0 308.397 4.830 10 30 DJEERN N#Cc1c2c(sc1/N=C/c1c(F)cccc1F)CCCC2 ZINC000003530423 181030347 /nfs/dbraw/zinc/03/03/47/181030347.db2.gz GPJXWELIHHZKEE-AWQFTUOYSA-N 0 0 302.349 4.527 10 30 DJEERN C=CCn1c(SCc2ccc(Cl)cc2)nnc1C(C)C ZINC000004357236 181101666 /nfs/dbraw/zinc/10/16/66/181101666.db2.gz RBMZGMWGRDTJCD-UHFFFAOYSA-N 0 0 307.850 4.533 10 30 DJEERN CCOc1ccc(/C(C)=N/N=C(\C)c2ccc(OCC)cc2)cc1 ZINC000005593014 181261828 /nfs/dbraw/zinc/26/18/28/181261828.db2.gz UMUHRCWEDDEQRA-YHARCJFQSA-N 0 0 324.424 4.717 10 30 DJEERN Fc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1 ZINC000005773431 181282952 /nfs/dbraw/zinc/28/29/52/181282952.db2.gz PFUBQCXSADYSPW-PXLXIMEGSA-N 0 0 304.368 4.866 10 30 DJEERN Clc1cccc(NN=Cc2cccc(Br)c2)c1 ZINC000006675080 181369528 /nfs/dbraw/zinc/36/95/28/181369528.db2.gz MYEMXMXVSCEOML-CXUHLZMHSA-N 0 0 309.594 4.549 10 30 DJEERN C=C(C)COc1ccccc1NC(=O)Nc1ccc(Cl)cc1 ZINC000009822383 181642268 /nfs/dbraw/zinc/64/22/68/181642268.db2.gz STAZFQHZZDPPMU-UHFFFAOYSA-N 0 0 316.788 4.939 10 30 DJEERN CNc1c(/C=N/O)ccc(-c2ccccc2)c1-c1ccccc1 ZINC000013526886 181857803 /nfs/dbraw/zinc/85/78/03/181857803.db2.gz QZSRDRNUAKSSNZ-HYARGMPZSA-N 0 0 302.377 4.870 10 30 DJEERN C=CCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1O)N2 ZINC000014474442 181954199 /nfs/dbraw/zinc/95/41/99/181954199.db2.gz QCLZPCCOZHIGBO-GCKMJXCFSA-N 0 0 319.404 4.784 10 30 DJEERN C#Cc1cccc(N[C@@H](C)c2cccc(Br)c2)c1 ZINC000019876866 182159627 /nfs/dbraw/zinc/15/96/27/182159627.db2.gz AFPNTZJEOTZLFB-LBPRGKRZSA-N 0 0 300.199 4.604 10 30 DJEERN Fc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1 ZINC000100042091 193793917 /nfs/dbraw/zinc/79/39/17/193793917.db2.gz CYFWLXHBDBWVEN-CAOOACKPSA-N 0 0 312.569 4.992 10 30 DJEERN COc1cccc2c(C)cc(SCc3ccccc3C#N)nc12 ZINC000040167598 183043435 /nfs/dbraw/zinc/04/34/35/183043435.db2.gz YEPJOJNLPDNSJU-UHFFFAOYSA-N 0 0 320.417 4.716 10 30 DJEERN CCOC(=O)c1ccc(/N=C/c2cn(CC)c3ccccc23)cc1 ZINC000040570711 183103987 /nfs/dbraw/zinc/10/39/87/183103987.db2.gz RBEUPXSWBOUMDO-FYJGNVAPSA-N 0 0 320.392 4.589 10 30 DJEERN N#Cc1ccc(Nc2ccnc3ccc(C(F)(F)F)cc32)cc1 ZINC000041054706 183159468 /nfs/dbraw/zinc/15/94/68/183159468.db2.gz QYRWPJBPFXNPRJ-UHFFFAOYSA-N 0 0 313.282 4.869 10 30 DJEERN C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000118930367 194942233 /nfs/dbraw/zinc/94/22/33/194942233.db2.gz MRGZILIKEDFESE-KZQROQTASA-N 0 0 320.860 4.654 10 30 DJEERN Cc1c(Cl)cccc1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100479994 256563574 /nfs/dbraw/zinc/56/35/74/256563574.db2.gz HJCNRJOMAXOBTG-IUXPMGMMSA-N 0 0 309.152 4.961 10 30 DJEERN C/C(=N/c1ccc(Br)cc1)c1cc(Cl)ccc1O ZINC000100362445 257232244 /nfs/dbraw/zinc/23/22/44/257232244.db2.gz IAWIRAZWEUUJME-MFOYZWKCSA-N 0 0 324.605 4.949 10 30 DJEERN C=C(C)C[C@H](C)C(=O)N1CCC[C@H](c2nc(C(C)C)cs2)C1 ZINC000185674100 335144747 /nfs/dbraw/zinc/14/47/47/335144747.db2.gz AMMXFTLRWRASNW-GJZGRUSLSA-N 0 0 320.502 4.575 10 30 DJEERN O=C(C[C@@H]1CCCCC(=O)N1)N[C@H]1CCc2c1cccc2Cl ZINC000328637497 334745158 /nfs/dbraw/zinc/74/51/58/334745158.db2.gz CVQIBZGTEPXXEK-NHYWBVRUSA-N 0 0 320.820 4.573 10 30 DJEERN O=C(C[C@@H]1CCCCC(=O)N1)N[C@H](c1ccccc1)C1CCC1 ZINC000328687822 334748966 /nfs/dbraw/zinc/74/89/66/334748966.db2.gz ZIUYDQXYIOVZJZ-QFBILLFUSA-N 0 0 314.429 4.774 10 30 DJEERN C[C@H](CC(=O)N[C@H]1CCC(=O)NC12CCC2)C1CCCCC1 ZINC000328700672 334749500 /nfs/dbraw/zinc/74/95/00/334749500.db2.gz MVZCLMCJBBPWFX-HIFRSBDPSA-N 0 0 306.450 4.591 10 30 DJEERN CC(C)[C@H]1C[C@@H](NC(=O)[C@@]2(C)CCC(=O)NC2)c2ccccc21 ZINC000328856313 334760641 /nfs/dbraw/zinc/76/06/41/334760641.db2.gz XVOGSIINAGCGGO-MDZRGWNJSA-N 0 0 314.429 4.584 10 30 DJEERN C[C@H]1C[C@H](C(=O)Nc2cccc3c2CNC3=O)CC(C)(C)C1 ZINC000329241828 335955004 /nfs/dbraw/zinc/95/50/04/335955004.db2.gz SAJOXKRBAFVBQM-RYUDHWBXSA-N 0 0 300.402 4.555 10 30 DJEERN O=C(C[C@@H]1CCCCNC1=O)N[C@H](c1ccccc1)C1CCC1 ZINC000329424634 335974801 /nfs/dbraw/zinc/97/48/01/335974801.db2.gz IGCFDCJWVFBTDC-FUHWJXTLSA-N 0 0 314.429 4.631 10 30 DJEERN Cc1nc(CC2CC2)oc1C(=O)N[C@@H]1CC[C@@H](C)c2ccccc21 ZINC000330016853 336106322 /nfs/dbraw/zinc/10/63/22/336106322.db2.gz QFCVVQGMXMBKJW-SJKOYZFVSA-N 0 0 324.424 4.879 10 30 DJEERN Cc1nc(CC2CC2)oc1C(=O)N[C@@H]1CC[C@H](C)c2ccccc21 ZINC000330016854 336106352 /nfs/dbraw/zinc/10/63/52/336106352.db2.gz QFCVVQGMXMBKJW-YVEFUNNKSA-N 0 0 324.424 4.879 10 30 DJEERN N#Cc1cnc2ccccc2c1N[C@H]1CCC[C@H](C(F)(F)F)C1 ZINC000301517466 336311831 /nfs/dbraw/zinc/31/18/31/336311831.db2.gz KCLSDNDNWCUQPT-STQMWFEESA-N 0 0 319.330 4.639 10 30 DJEERN CC(C)(C)[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1cccs1 ZINC000301584171 336316448 /nfs/dbraw/zinc/31/64/48/336316448.db2.gz UPKHPLOMCFLPQP-HNNXBMFYSA-N 0 0 315.398 4.727 10 30 DJEERN Cc1ccc([C@@H]2C[C@H](C)CCN2c2snc(Cl)c2C#N)o1 ZINC000301957762 336339969 /nfs/dbraw/zinc/33/99/69/336339969.db2.gz NTJSTDNRNIFWGS-SKDRFNHKSA-N 0 0 321.833 4.547 10 30 DJEERN CC(C)c1nc([C@H](C)Nc2ccc3cc(C#N)ccc3n2)cs1 ZINC000302713004 336366167 /nfs/dbraw/zinc/36/61/67/336366167.db2.gz DWLNSJWGXYFYHK-LBPRGKRZSA-N 0 0 322.437 4.859 10 30 DJEERN CCCCCCCCOC(=N)NC=NNc1ccc(Cl)cc1 ZINC000584600982 337370792 /nfs/dbraw/zinc/37/07/92/337370792.db2.gz FDSYICQDBJUBPV-UHFFFAOYSA-N 0 0 324.856 4.597 10 30 DJEERN Cc1nccc2c1cccc2C(F)(F)C(F)(F)C(F)(F)F ZINC000584606431 337371741 /nfs/dbraw/zinc/37/17/41/337371741.db2.gz POBMIGAYJSMHRI-UHFFFAOYSA-N 0 0 311.200 4.833 10 30 DJEERN C=CCCOc1ccc2c3ccc([C@@H](C)O)c(F)c3oc2c1F ZINC000584632175 337377205 /nfs/dbraw/zinc/37/72/05/337377205.db2.gz LUAUIGOFAZOXIP-SNVBAGLBSA-N 0 0 318.319 4.872 10 30 DJEERN O=C(C(=C1SCCS1)C(F)(F)F)c1cccc(Cl)c1 ZINC000584658509 337378132 /nfs/dbraw/zinc/37/81/32/337378132.db2.gz AWDSAHPKDHFFCI-UHFFFAOYSA-N 0 0 324.776 4.777 10 30 DJEERN C=CCN(Cc1ccc(C)s1)Cc1nc(C(C)C)cs1 ZINC000067514504 518778463 /nfs/dbraw/zinc/77/84/63/518778463.db2.gz KEPQMXYVCBNVRB-UHFFFAOYSA-N 0 0 306.500 4.825 10 30 DJEERN CC1=CCC2=C(C)CC[C@@H]([C@H](C)CC[C@H]3OC3(C)C)[C@@H](O)[C@H]12 ZINC000004097868 560194989 /nfs/dbraw/zinc/19/49/89/560194989.db2.gz YBQDGKYVLDZIDN-WHJMJZORSA-N 0 0 304.474 4.634 10 30 in-vitro DJEERN COc1ccc(-c2c(C#N)c(=S)[nH]c3c2CCCCCC3)cc1 ZINC000000515254 563927029 /nfs/dbraw/zinc/92/70/29/563927029.db2.gz UDEOLMVTVSJJSW-UHFFFAOYSA-N 0 0 324.449 4.950 10 30 DJEERN Cc1ccc(-c2csc(N=NC(C)c3ccccc3O)n2)cc1 ZINC000004475647 563959657 /nfs/dbraw/zinc/95/96/57/563959657.db2.gz NNMQXNDJZMGTAY-MOSHPQCFSA-N 0 0 323.421 4.660 10 30 DJEERN O=C(/C=C/c1ccc(Br)o1)c1cccc(Cl)c1 ZINC000096915478 185391391 /nfs/dbraw/zinc/39/13/91/185391391.db2.gz SERRDYJNYCFWSS-GQCTYLIASA-N 0 0 311.562 4.592 10 30 DJEERN Cc1cc(C)c(/N=C\c2cc([N+](=O)[O-])ccc2Cl)c(C)c1 ZINC000000502668 180808770 /nfs/dbraw/zinc/80/87/70/180808770.db2.gz MDTCUBAAYSZCRR-NVMNQCDNSA-N 0 0 302.761 4.924 10 30 DJEERN Cc1ccc(N(CC#Cc2ccccc2)Cc2ccco2)cc1 ZINC000005330734 181230285 /nfs/dbraw/zinc/23/02/85/181230285.db2.gz LVGNVFZHFQQLRC-UHFFFAOYSA-N 0 0 301.389 4.646 10 30 DJEERN CCCC/C(=N\NC(=S)Nc1ccccc1)c1ccccc1 ZINC000005501790 181250833 /nfs/dbraw/zinc/25/08/33/181250833.db2.gz GMCTYBTVBKVFPD-LVZFUZTISA-N 0 0 311.454 4.568 10 30 DJEERN CC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000005599405 181262167 /nfs/dbraw/zinc/26/21/67/181262167.db2.gz FCLHZVTXXAVKHH-QAXSQSOOSA-N 0 0 314.469 4.724 10 30 DJEERN N#Cc1ccc(COc2ccc(OCc3ccccc3)cc2)cc1 ZINC000006217411 181320177 /nfs/dbraw/zinc/32/01/77/181320177.db2.gz CANAWFCNKVHIBS-UHFFFAOYSA-N 0 0 315.372 4.716 10 30 DJEERN Clc1ccc(/C=N/NC2=Nc3cccc4cccc2c34)cc1 ZINC000006438304 181341198 /nfs/dbraw/zinc/34/11/98/181341198.db2.gz XENULQMMYLDKJI-RGVLZGJSSA-N 0 0 305.768 4.509 10 30 DJEERN C[Si](C)(C)C#Cc1ccccc1NC(=S)Nc1ccccc1 ZINC000195431125 201389164 /nfs/dbraw/zinc/38/91/64/201389164.db2.gz VIEUSFKLQYCDOU-UHFFFAOYSA-N 0 0 324.525 4.724 10 30 DJEERN Clc1ccc(NN=Cc2ccc(Br)cc2)cc1 ZINC000006672464 181368504 /nfs/dbraw/zinc/36/85/04/181368504.db2.gz OITKPPVBXONRED-CXUHLZMHSA-N 0 0 309.594 4.549 10 30 DJEERN N#Cc1cccc2c1N[C@@H](c1c[nH]c3ccccc31)[C@@H]1CC=C[C@H]21 ZINC000014544669 181957529 /nfs/dbraw/zinc/95/75/29/181957529.db2.gz HRQBPQJUHKKVTF-SOIKWTOOSA-N 0 0 311.388 4.866 10 30 DJEERN C/C(=N\c1ccc(Br)cc1)c1cc(Cl)ccc1O ZINC000016667458 182056890 /nfs/dbraw/zinc/05/68/90/182056890.db2.gz IAWIRAZWEUUJME-RQZCQDPDSA-N 0 0 324.605 4.949 10 30 DJEERN N#CCCN(C(=O)c1c(Cl)cccc1Cl)c1ccccc1 ZINC000020011930 182178098 /nfs/dbraw/zinc/17/80/98/182178098.db2.gz RZYAPWVEBHNNBE-UHFFFAOYSA-N 0 0 319.191 4.554 10 30 DJEERN C/C(=N\O)c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000020560102 182232601 /nfs/dbraw/zinc/23/26/01/182232601.db2.gz YKKDHPFZGFGMQG-VCHYOVAHSA-N 0 0 310.180 4.771 10 30 DJEERN CCCOC(=O)c1ccc(/N=C/c2c(C)cc(C)cc2C)cc1 ZINC000100032085 193793158 /nfs/dbraw/zinc/79/31/58/193793158.db2.gz WOGLELWZQMETSH-FYJGNVAPSA-N 0 0 309.409 4.929 10 30 DJEERN Cc1ccc(N[C@H](C#N)c2ccc(Br)cc2F)cc1 ZINC000037935667 182939709 /nfs/dbraw/zinc/93/97/09/182939709.db2.gz FFSSYFZTWYCIKI-OAHLLOKOSA-N 0 0 319.177 4.573 10 30 DJEERN CCCCCCCCC[C@H]1C/C(=C\Br)OC1=O ZINC000043335360 183356077 /nfs/dbraw/zinc/35/60/77/183356077.db2.gz DDFZBWZDRUXNOF-OWRWYXLESA-N 0 0 303.240 4.927 10 30 DJEERN Cc1cc(Br)ccc1N[C@H]1CCCCC[C@H]1C#N ZINC000054823278 183952520 /nfs/dbraw/zinc/95/25/20/183952520.db2.gz CORYIQUHUBHPLW-WFASDCNBSA-N 0 0 307.235 4.642 10 30 DJEERN C=CCc1cc(O)ccc1C(C)(C)c1ccc(O)cc1CC=C ZINC000071260685 257127911 /nfs/dbraw/zinc/12/79/11/257127911.db2.gz PUQRJGODUZWXMF-UHFFFAOYSA-N 0 0 308.421 4.881 10 30 DJEERN C[C@@H]1CCC[C@H](C)CN1C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000174904425 332869409 /nfs/dbraw/zinc/86/94/09/332869409.db2.gz KYXYWLFAJNSRTC-LSDHHAIUSA-N 0 0 313.445 4.530 10 30 DJEERN C[C@H](Nc1cccc(Br)c1C#N)c1cccs1 ZINC000168475416 332569996 /nfs/dbraw/zinc/56/99/96/332569996.db2.gz HYGIXGCTVFBNGU-VIFPVBQESA-N 0 0 307.216 4.555 10 30 DJEERN C[C@H](NC(=O)C[C@@H]1CCCCNC1=O)c1cc2ccccc2o1 ZINC000328775708 334753568 /nfs/dbraw/zinc/75/35/68/334753568.db2.gz KTOJVQFHDRDUFR-JSGCOSHPSA-N 0 0 314.385 4.597 10 30 DJEERN CC[C@H](CC1CCCCC1)C(=O)N[C@@H]1CCC(=O)NC12CCC2 ZINC000328727404 334753705 /nfs/dbraw/zinc/75/37/05/334753705.db2.gz DFCMUGKBEAJZJX-HZPDHXFCSA-N 0 0 320.477 4.981 10 30 DJEERN CC1(C)C[C@H](NC(=O)c2cccnc2C2CC2)c2ccccc2O1 ZINC000329615376 336010419 /nfs/dbraw/zinc/01/04/19/336010419.db2.gz DFOYULMHVNGBJJ-INIZCTEOSA-N 0 0 322.408 4.566 10 30 DJEERN CC1(C)C[C@H](NC(=O)c2ccnc(C3CC3)c2)c2ccccc2O1 ZINC000329631095 336020134 /nfs/dbraw/zinc/02/01/34/336020134.db2.gz IERGGTVZPGIJHH-KRWDZBQOSA-N 0 0 322.408 4.566 10 30 DJEERN O=C(C[C@@H]1CCCCC(=O)N1)N[C@H]1CCCCC12CCCC2 ZINC000329747374 336076904 /nfs/dbraw/zinc/07/69/04/336076904.db2.gz SIYXFRICHJYNLQ-GJZGRUSLSA-N 0 0 306.450 4.735 10 30 DJEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1C[C@H]1c1ccc2ccccc2c1 ZINC000330053638 336109593 /nfs/dbraw/zinc/10/95/93/336109593.db2.gz QSFUQHLBYZLTKO-OKYOBFRVSA-N 0 0 304.393 4.592 10 30 DJEERN C[C@H](Nc1ccc(C#N)nc1)c1c(Cl)ccc(F)c1Cl ZINC000301531415 336312875 /nfs/dbraw/zinc/31/28/75/336312875.db2.gz RXWXGXDNOJHIAS-QMMMGPOBSA-N 0 0 310.159 4.572 10 30 DJEERN CC(C)c1nc([C@H](C)Nc2c(Cl)cccc2C#N)cs1 ZINC000301541581 336313465 /nfs/dbraw/zinc/31/34/65/336313465.db2.gz CIRSPWYKOQAABV-JTQLQIEISA-N 0 0 305.834 4.965 10 30 DJEERN CC(C)c1nc([C@@H](C)Nc2ccc(Cl)cc2C#N)cs1 ZINC000301555775 336314717 /nfs/dbraw/zinc/31/47/17/336314717.db2.gz HHKPJGKKMRIEJK-SNVBAGLBSA-N 0 0 305.834 4.965 10 30 DJEERN COCC[C@@H](Nc1ccc(F)cc1C#N)c1ccc(Cl)cc1 ZINC000301635821 336319793 /nfs/dbraw/zinc/31/97/93/336319793.db2.gz KVAZKPSOHWXCPX-QGZVFWFLSA-N 0 0 318.779 4.540 10 30 DJEERN CCCCCCCCC(=O)N1CCC[C@H]1c1noc(C(C)C)n1 ZINC000173081094 337132000 /nfs/dbraw/zinc/13/20/00/337132000.db2.gz WGSXXXDZCKLSPC-HNNXBMFYSA-N 0 0 321.465 4.607 10 30 DJEERN CCCCCCCC(=O)C1(c2ccccc2)CCN(N=O)CC1 ZINC000584620306 337372649 /nfs/dbraw/zinc/37/26/49/337372649.db2.gz FQNSCTWFPDJQGA-UHFFFAOYSA-N 0 0 316.445 4.631 10 30 DJEERN CCCCCC/C=C/CCCCCCC[C@@H]1OC[C@@H](CO)O1 ZINC000584615210 337372800 /nfs/dbraw/zinc/37/28/00/337372800.db2.gz SVTDBTSFBOAOCZ-JNVNVXKGSA-N 0 0 312.494 4.978 10 30 DJEERN N#C[C@@H](C=O)c1ccc(Sc2ccc3ccccc3c2)cc1 ZINC000584594600 337373870 /nfs/dbraw/zinc/37/38/70/337373870.db2.gz NADHZJJJJMQFIK-KRWDZBQOSA-N 0 0 303.386 4.797 10 30 DJEERN CCCCCCCCC(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1 ZINC000584651546 337380956 /nfs/dbraw/zinc/38/09/56/337380956.db2.gz PXNJRNIHPYLDSH-UHFFFAOYSA-N 0 0 312.797 4.937 10 30 DJEERN C=C[C@H](CC(=O)N1CC=C(c2cccs2)CC1)c1ccccc1 ZINC000135131020 337450726 /nfs/dbraw/zinc/45/07/26/337450726.db2.gz CWEVJCMQIYCSHX-MRXNPFEDSA-N 0 0 323.461 4.724 10 30 DJEERN C[C@H](Nc1cc(C#N)c2ccccc2n1)c1ccc(Cl)s1 ZINC000070978758 341020776 /nfs/dbraw/zinc/02/07/76/341020776.db2.gz UNUACFVDZCLCNG-JTQLQIEISA-N 0 0 313.813 4.994 10 30 DJEERN COc1ccc(-c2ccc3cccc4c3c2CC(=O)C4=O)cc1 ZINC000014455484 523138472 /nfs/dbraw/zinc/13/84/72/523138472.db2.gz PVZKBQMWQRUUFI-UHFFFAOYSA-N 0 0 302.329 4.611 10 30 endogenous,in-man DJEERN Cc1nc([C@H](C)Nc2ccc(C(F)(F)F)cc2C#N)cs1 ZINC000157528359 527067642 /nfs/dbraw/zinc/06/76/42/527067642.db2.gz URDLYAJNAYRMEG-QMMMGPOBSA-N 0 0 311.332 4.515 10 30 DJEERN O=C(/C=C\c1ccco1)c1ccccc1OCc1ccccc1 ZINC000033376553 527658862 /nfs/dbraw/zinc/65/88/62/527658862.db2.gz PUHDIQSOUMEZBX-SEYXRHQNSA-N 0 0 304.345 4.755 10 30 DJEERN N#Cc1cccc(-c2ccc(C(F)(F)Br)cc2)c1 ZINC000584881796 563400359 /nfs/dbraw/zinc/40/03/59/563400359.db2.gz QZQBBGKRDBDAOB-UHFFFAOYSA-N 0 0 308.125 4.669 10 30 DJEERN C=C/C(=C\C=C(/C)OC)C(=O)NCCCCCCCCCC ZINC000198699986 563924755 /nfs/dbraw/zinc/92/47/55/563924755.db2.gz CSIGIANISVJFLS-CJQREAPYSA-N 0 0 307.478 4.906 10 30 DJEERN Cc1c(N)c2c(cc1/N=C/c1ccccc1O)C(C)(C)CC2(C)C ZINC000000159255 180711661 /nfs/dbraw/zinc/71/16/61/180711661.db2.gz RDULWXCBBSHYJV-FOKLQQMPSA-N 0 0 322.452 4.992 10 30 DJEERN N#Cc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1[N+](=O)[O-] ZINC000003611746 181040764 /nfs/dbraw/zinc/04/07/64/181040764.db2.gz MWNWLTXLUKDENH-UHFFFAOYSA-N 0 0 309.108 4.566 10 30 DJEERN CC(C)=N/N=c1/scc(-c2ccccc2)n1-c1ccccc1 ZINC000004475453 181112193 /nfs/dbraw/zinc/11/21/93/181112193.db2.gz MHJPJDZKBZTOKB-CZIZESTLSA-N 0 0 307.422 4.502 10 30 DJEERN COc1ccc(O)c(/C=N/N(c2ccccc2)c2ccccc2)c1 ZINC000005163033 181212672 /nfs/dbraw/zinc/21/26/72/181212672.db2.gz HGYYNOVGOXOEDV-RCCKNPSSSA-N 0 0 318.376 4.573 10 30 DJEERN CCCOC(=O)c1ccc(/N=C\c2c(C)cc(C)cc2C)cc1 ZINC000005431100 181242806 /nfs/dbraw/zinc/24/28/06/181242806.db2.gz WOGLELWZQMETSH-BKUYFWCQSA-N 0 0 309.409 4.929 10 30 DJEERN CC1(C)CC(=O)C=C(Nc2ccccc2C(=O)c2ccccc2)C1 ZINC000005705767 181274994 /nfs/dbraw/zinc/27/49/94/181274994.db2.gz XDPAIBXWINQMGI-UHFFFAOYSA-N 0 0 319.404 4.603 10 30 DJEERN CCN(CC)c1ccc(C=[NH+][N-]c2ccc(C)c(Cl)c2)cc1 ZINC000006368115 181334458 /nfs/dbraw/zinc/33/44/58/181334458.db2.gz QFKPLTKORLVWLH-DEDYPNTBSA-N 0 0 315.848 4.941 10 30 DJEERN N#Cc1cccc(Cl)c1-c1nc2ccnc(Cl)c2s1 ZINC000094568713 193380974 /nfs/dbraw/zinc/38/09/74/193380974.db2.gz OLSOCAMNGYJROY-UHFFFAOYSA-N 0 0 306.177 4.537 10 30 DJEERN C=CCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1)N2 ZINC000013637695 181871410 /nfs/dbraw/zinc/87/14/10/181871410.db2.gz ZZMBYCWVCMLZTB-WFXMLNOXSA-N 0 0 319.404 4.784 10 30 DJEERN COc1ccc(C(=O)C=CNc2ccc(C(F)(F)F)cc2)cc1 ZINC000016216146 182037360 /nfs/dbraw/zinc/03/73/60/182037360.db2.gz AVNZOIFMHRRKRI-ZHACJKMWSA-N 0 0 321.298 4.523 10 30 DJEERN CCC(=O)Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 ZINC000018051486 182091343 /nfs/dbraw/zinc/09/13/43/182091343.db2.gz CXPOPUSWASTRHH-LFYBBSHMSA-N 0 0 313.784 4.585 10 30 DJEERN C#Cc1cccc(N[C@H](C)c2cccc(Br)c2)c1 ZINC000019876865 182159585 /nfs/dbraw/zinc/15/95/85/182159585.db2.gz AFPNTZJEOTZLFB-GFCCVEGCSA-N 0 0 300.199 4.604 10 30 DJEERN C#Cc1cccc(N[C@H](C)c2ccc(Br)cc2)c1 ZINC000019876861 182159764 /nfs/dbraw/zinc/15/97/64/182159764.db2.gz OWDKIFULQKAEKH-GFCCVEGCSA-N 0 0 300.199 4.604 10 30 DJEERN CCc1sc(C=NNc2ccccc2C)cc1Br ZINC000020191191 182195518 /nfs/dbraw/zinc/19/55/18/182195518.db2.gz NXXVFYBICUOZLV-CXUHLZMHSA-N 0 0 323.259 4.827 10 30 DJEERN N#Cc1ccccc1Oc1ccc(Br)cc1Cl ZINC000020358823 182211231 /nfs/dbraw/zinc/21/12/31/182211231.db2.gz LTRWRVVRBUCPGS-UHFFFAOYSA-N 0 0 308.562 4.766 10 30 DJEERN CCCCCCCNC(=O)C(c1ccccc1)c1ccccc1 ZINC000100038821 193792794 /nfs/dbraw/zinc/79/27/94/193792794.db2.gz IBIIEWDGOKIREP-UHFFFAOYSA-N 0 0 309.453 4.905 10 30 DJEERN CCc1ccc([C@H](C#N)Nc2ccccc2Br)cc1 ZINC000037938391 182940388 /nfs/dbraw/zinc/94/03/88/182940388.db2.gz AOOWPPBUYWDQQB-INIZCTEOSA-N 0 0 315.214 4.688 10 30 DJEERN C[C@H](Nc1ccc(C#N)cc1F)c1cccc(Br)c1 ZINC000038012629 182963472 /nfs/dbraw/zinc/96/34/72/182963472.db2.gz IHHMVUTZHBDLJH-JTQLQIEISA-N 0 0 319.177 4.633 10 30 DJEERN COc1cccc2c(C)cc(SCc3ccc(C#N)cc3)nc12 ZINC000040167513 183043501 /nfs/dbraw/zinc/04/35/01/183043501.db2.gz CQVZRTKLNZWFJE-UHFFFAOYSA-N 0 0 320.417 4.716 10 30 DJEERN C=C(C)n1c2cc(C)c(C)cc2n(CCCc2ccccc2)c1=O ZINC000040311330 183053264 /nfs/dbraw/zinc/05/32/64/183053264.db2.gz SMBDAISFCUADTA-UHFFFAOYSA-N 0 0 320.436 4.543 10 30 DJEERN C=C(C)n1c2cc(C)c(C)cc2n(CCC2CCCCC2)c1=O ZINC000040311324 183053676 /nfs/dbraw/zinc/05/36/76/183053676.db2.gz YJOQJISNBNXICC-UHFFFAOYSA-N 0 0 312.457 4.881 10 30 DJEERN COc1ccccc1Sc1ccc(C#N)c(C(F)(F)F)c1 ZINC000040873240 183145379 /nfs/dbraw/zinc/14/53/79/183145379.db2.gz RGGNHHMQNPIMGX-UHFFFAOYSA-N 0 0 309.312 4.737 10 30 DJEERN Cc1cc(N[C@@H](CC#N)c2ccccc2)ccc1Br ZINC000055015224 183957802 /nfs/dbraw/zinc/95/78/02/183957802.db2.gz CIMVESCEQYBPLU-INIZCTEOSA-N 0 0 315.214 4.824 10 30 DJEERN N#Cc1cc(O)cc(-c2cccc(OCc3ccccc3)c2)c1 ZINC000065341695 184325725 /nfs/dbraw/zinc/32/57/25/184325725.db2.gz INSDNOUOEVSVHF-UHFFFAOYSA-N 0 0 301.345 4.510 10 30 DJEERN CCCCOc1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)cc1 ZINC000003343218 331479764 /nfs/dbraw/zinc/47/97/64/331479764.db2.gz NROWIXZDPVZQEE-CPNJWEJPSA-N 0 0 312.369 4.833 10 30 DJEERN C=CCOc1ccc(C[NH2+][C@@H](C)c2ccc(C)o2)cc1Cl ZINC000066970225 335144040 /nfs/dbraw/zinc/14/40/40/335144040.db2.gz NPVKVLMMNCRPCZ-ZDUSSCGKSA-N 0 0 305.805 4.657 10 30 DJEERN CC1(C)C[C@H](NC(=O)C[C@H]2CCCCC(=O)N2)c2ccccc21 ZINC000328671201 334747236 /nfs/dbraw/zinc/74/72/36/334747236.db2.gz NIHYDAZAJMPOQC-CJNGLKHVSA-N 0 0 314.429 4.655 10 30 DJEERN O=C(Nc1ccccc1NC1CCCC1)[C@@H](O)C1CCCCC1 ZINC000330071617 336111240 /nfs/dbraw/zinc/11/12/40/336111240.db2.gz YGTVDZYMEWPNTB-SFHVURJKSA-N 0 0 316.445 4.570 10 30 DJEERN CC(C)(c1noc([C@]2(C#N)CC23CCCC3)n1)C1=CCCCC1 ZINC000333778487 336209834 /nfs/dbraw/zinc/20/98/34/336209834.db2.gz BILNRHHSHXIJOG-LJQANCHMSA-N 0 0 311.429 4.573 10 30 DJEERN CC(C)OCc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1 ZINC000301224308 336295482 /nfs/dbraw/zinc/29/54/82/336295482.db2.gz COWQKGZIBPEUHK-UHFFFAOYSA-N 0 0 314.816 4.749 10 30 DJEERN N#Cc1cc(N2CCC[C@@H]2c2ccco2)nc2ccc(Cl)cc12 ZINC000301279196 336298380 /nfs/dbraw/zinc/29/83/80/336298380.db2.gz NIHIGATXHDMFAJ-MRXNPFEDSA-N 0 0 323.783 4.694 10 30 DJEERN CC(C)(C)[C@@H](Nc1ccc(Cl)c(C#N)n1)c1cccs1 ZINC000301536298 336313115 /nfs/dbraw/zinc/31/31/15/336313115.db2.gz AJCGOIPCFLVBJL-AWEZNQCLSA-N 0 0 305.834 4.867 10 30 DJEERN CC(C)(C)[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1cccs1 ZINC000301584172 336316435 /nfs/dbraw/zinc/31/64/35/336316435.db2.gz UPKHPLOMCFLPQP-OAHLLOKOSA-N 0 0 315.398 4.727 10 30 DJEERN CCc1nc2sccc2c(Oc2cccc(Cl)c2C#N)n1 ZINC000301854499 336334415 /nfs/dbraw/zinc/33/44/15/336334415.db2.gz YIFRQIBHYNIKLN-UHFFFAOYSA-N 0 0 315.785 4.571 10 30 DJEERN N#CCC[C@@H](Nc1ccnc2c(F)cc(F)cc12)c1ccccc1 ZINC000302526390 336360876 /nfs/dbraw/zinc/36/08/76/336360876.db2.gz OSRHYYNUCJJWMC-QGZVFWFLSA-N 0 0 323.346 4.970 10 30 DJEERN CC(C)c1nc([C@@H](C)Nc2ccc3cc(C#N)ccc3n2)cs1 ZINC000302713002 336366208 /nfs/dbraw/zinc/36/62/08/336366208.db2.gz DWLNSJWGXYFYHK-GFCCVEGCSA-N 0 0 322.437 4.859 10 30 DJEERN N#Cc1ccc(Oc2c[nH]nc2-c2ccccc2Cl)c(F)c1 ZINC000584599181 337370554 /nfs/dbraw/zinc/37/05/54/337370554.db2.gz QZCTUWODXBMHBJ-UHFFFAOYSA-N 0 0 313.719 4.533 10 30 DJEERN COc1ccc(Cl)c2c1CCCC2=NNc1ccccc1 ZINC000584612769 337372558 /nfs/dbraw/zinc/37/25/58/337372558.db2.gz IDBHLWMQRJLRPX-HMMYKYKNSA-N 0 0 300.789 4.501 10 30 DJEERN S=C(N/N=C/c1cccc2ccccc12)c1ccc(Cl)cc1 ZINC000584595003 337373913 /nfs/dbraw/zinc/37/39/13/337373913.db2.gz NYGQXUMZHHNRKU-UDWIEESQSA-N 0 0 324.836 4.792 10 30 DJEERN C[C@@H](Nc1ccc(CC#N)cc1)[C@H](C)c1nc2ccccc2s1 ZINC000192725725 340569142 /nfs/dbraw/zinc/56/91/42/340569142.db2.gz JWXNDFPDWCZADG-UONOGXRCSA-N 0 0 321.449 4.966 10 30 DJEERN CC(C)Oc1ccc(/C=N\N=C/c2ccc(OC(C)C)cc2)cc1 ZINC000033351033 519778290 /nfs/dbraw/zinc/77/82/90/519778290.db2.gz YETDZLXYQVADOV-JZTLMNBPSA-N 0 0 324.424 4.714 10 30 DJEERN Cc1ccc([C@H]2CCCCN2C(=O)Nc2cc(C#N)ccc2C)o1 ZINC000158790010 525994288 /nfs/dbraw/zinc/99/42/88/525994288.db2.gz CVOBLHRQIYPDCG-QGZVFWFLSA-N 0 0 323.396 4.527 10 30 DJEERN Fc1ccc(-c2csc(N=NCc3ccccc3F)n2)cc1 ZINC000031904312 526315133 /nfs/dbraw/zinc/31/51/33/526315133.db2.gz YQJVYAIZCJRJNL-OCKHKDLRSA-N 0 0 315.348 4.534 10 30 DJEERN CC1=CCC2=C(C)CC[C@@H]([C@H](C)CC[C@@H]3OC3(C)C)[C@@H](O)[C@H]12 ZINC000004097869 560195137 /nfs/dbraw/zinc/19/51/37/560195137.db2.gz YBQDGKYVLDZIDN-CAEUUNHDSA-N 0 0 304.474 4.634 10 30 in-vitro DJEERN Oc1ccc(N=NC(N=Nc2ccccc2)c2ccccc2)cc1 ZINC000006222535 563332039 /nfs/dbraw/zinc/33/20/39/563332039.db2.gz NEKMUTTXRXOFAU-FACDVXMNSA-N 0 0 316.364 4.950 10 30 DJEERN O=C(c1ccccc1)[C@@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000003995645 181060694 /nfs/dbraw/zinc/06/06/94/181060694.db2.gz WCVMKDUZFGWJAF-RTWAWAEBSA-N 0 0 300.357 4.676 10 30 DJEERN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(F)c2)c1 ZINC000005377741 181236375 /nfs/dbraw/zinc/23/63/75/181236375.db2.gz KQVZLHJDWVWNAI-UHFFFAOYSA-N 0 0 312.388 4.916 10 30 DJEERN CCOc1ccc(C=Nc2ccc3[nH]c(C(C)C)nc3c2)cc1 ZINC000005939588 181298649 /nfs/dbraw/zinc/29/86/49/181298649.db2.gz SQYHTTOLXDCLTK-UDWIEESQSA-N 0 0 307.397 4.836 10 30 DJEERN CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC(=O)c1cccc(Cl)c1)C2 ZINC000006394811 181337255 /nfs/dbraw/zinc/33/72/55/181337255.db2.gz BYCHGIXWCMNXTR-WQUXGXPASA-N 0 0 305.805 4.699 10 30 DJEERN CCCCC[C@@H]1/C=C/[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1 ZINC000195141901 201345722 /nfs/dbraw/zinc/34/57/22/201345722.db2.gz XVEUTSYMDSLSBX-USRHFZIESA-N 0 0 316.441 4.536 10 30 DJEERN N#CCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000012020795 181723831 /nfs/dbraw/zinc/72/38/31/181723831.db2.gz OMEJHHGEJUGPMK-UHFFFAOYSA-N 0 0 319.191 4.554 10 30 DJEERN C=C(C)COc1cccc2c1N[C@@H](c1cccnc1)[C@@H]1CC=C[C@H]21 ZINC000014547541 181957803 /nfs/dbraw/zinc/95/78/03/181957803.db2.gz UGJNAATXNPWHST-QKLQHJQFSA-N 0 0 318.420 4.863 10 30 DJEERN C=CCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1O)N2 ZINC000014474437 181954115 /nfs/dbraw/zinc/95/41/15/181954115.db2.gz QCLZPCCOZHIGBO-VWKPWSFCSA-N 0 0 319.404 4.784 10 30 DJEERN CCCCOc1ccc(NC(=O)ON=C(Cl)C(C)C)cc1 ZINC000097962890 193771913 /nfs/dbraw/zinc/77/19/13/193771913.db2.gz LKDWYRXNPGIKEN-NBVRZTHBSA-N 0 0 312.797 4.622 10 30 DJEERN Clc1cc(/N=C\c2cccs2)ccc1Br ZINC000100211326 193797020 /nfs/dbraw/zinc/79/70/20/193797020.db2.gz BKYNAKJTXWTFKO-AUWJEWJLSA-N 0 0 300.608 4.915 10 30 DJEERN CN(C)c1ccc(/C=C\C(=O)c2ccc(Cl)cc2)c(Cl)c1 ZINC000033380939 182708390 /nfs/dbraw/zinc/70/83/90/182708390.db2.gz MKBRTQMNOVWVCA-POHAHGRESA-N 0 0 320.219 4.956 10 30 DJEERN COc1cccc(F)c1Oc1ccc(C#N)c(C(F)(F)F)c1 ZINC000035899404 182790242 /nfs/dbraw/zinc/79/02/42/182790242.db2.gz QCNNYHRGOJVTJG-UHFFFAOYSA-N 0 0 311.234 4.517 10 30 DJEERN C#CCn1c2ccccc2nc1-c1ccc(Cl)cc1Cl ZINC000040210845 183045695 /nfs/dbraw/zinc/04/56/95/183045695.db2.gz YZPAQYIMZVZSAL-UHFFFAOYSA-N 0 0 301.176 4.643 10 30 DJEERN N#C[C@@H](CCc1ccccc1)c1ccc(Br)cc1 ZINC000057685832 184046642 /nfs/dbraw/zinc/04/66/42/184046642.db2.gz QUKICNMDHPQPCM-OAHLLOKOSA-N 0 0 300.199 4.689 10 30 DJEERN CCCCCCCOc1c(N)cc(F)cc1Br ZINC000059228094 184136011 /nfs/dbraw/zinc/13/60/11/184136011.db2.gz YOZLIRMVQKLFAW-UHFFFAOYSA-N 0 0 304.203 4.520 10 30 DJEERN CC(=O)NC1(C(=O)NC[C@@H]2C[C@H]2C2CCCCC2)CCCCC1 ZINC000329317220 335963352 /nfs/dbraw/zinc/96/33/52/335963352.db2.gz HUHBVFLGUSQKRS-IRXDYDNUSA-N 0 0 320.477 4.839 10 30 DJEERN C[C@H](NC(=O)C[C@H]1CCCC(=O)N1)c1ccc(C(C)(C)C)cc1 ZINC000329323888 335964247 /nfs/dbraw/zinc/96/42/47/335964247.db2.gz HRZXWSGPGQQAQZ-XJKSGUPXSA-N 0 0 316.445 4.901 10 30 DJEERN O=C(C[C@@H]1CCCCC(=O)N1)N[C@@H]1CCCCC12CCCC2 ZINC000329747375 336076907 /nfs/dbraw/zinc/07/69/07/336076907.db2.gz SIYXFRICHJYNLQ-LSDHHAIUSA-N 0 0 306.450 4.735 10 30 DJEERN Cc1cncc(C(=O)N[C@@H]2CC3(CCCC3)Oc3ccccc32)c1 ZINC000330166424 336119985 /nfs/dbraw/zinc/11/99/85/336119985.db2.gz XZYBHFLPHLDFIH-QGZVFWFLSA-N 0 0 322.408 4.531 10 30 DJEERN N#Cc1ccc(N2CC=C(c3cccs3)CC2)cc1Cl ZINC000301271116 336298033 /nfs/dbraw/zinc/29/80/33/336298033.db2.gz HFSGGSUWCJDRLE-UHFFFAOYSA-N 0 0 300.814 4.567 10 30 DJEERN N#Cc1cc(N2CCC[C@H]2c2ccco2)nc2ccc(Cl)cc12 ZINC000301279194 336298416 /nfs/dbraw/zinc/29/84/16/336298416.db2.gz NIHIGATXHDMFAJ-INIZCTEOSA-N 0 0 323.783 4.694 10 30 DJEERN N#Cc1cc(N[C@@H]2CCC[C@@H](C(F)(F)F)C2)c2ccccc2n1 ZINC000301527297 336312638 /nfs/dbraw/zinc/31/26/38/336312638.db2.gz NVKLEEWVEUIQSF-VXGBXAGGSA-N 0 0 319.330 4.639 10 30 DJEERN CC(C)c1nc([C@@H](C)Nc2c(C#N)cnc3ccccc32)cs1 ZINC000301562301 336315058 /nfs/dbraw/zinc/31/50/58/336315058.db2.gz JMKQZDBFZBLNIP-GFCCVEGCSA-N 0 0 322.437 4.859 10 30 DJEERN COCC[C@H](Nc1ccc(C#N)cc1F)c1ccc(Cl)cc1 ZINC000301671600 336322493 /nfs/dbraw/zinc/32/24/93/336322493.db2.gz ZDPILXAYYFJCAS-INIZCTEOSA-N 0 0 318.779 4.540 10 30 DJEERN Cc1cc2c(ncnc2Nc2ccc(C(C)(C)C#N)cc2)s1 ZINC000301879454 336335744 /nfs/dbraw/zinc/33/57/44/336335744.db2.gz OZOSGJBQYRTNAQ-UHFFFAOYSA-N 0 0 308.410 4.545 10 30 DJEERN CC(=O)c1ccc(C#N)c(N[C@H](C)c2ccc(F)c(Cl)c2)c1 ZINC000302128183 336349834 /nfs/dbraw/zinc/34/98/34/336349834.db2.gz XBWLVOIHELTATK-SNVBAGLBSA-N 0 0 316.763 4.726 10 30 DJEERN Cc1ccc(N[C@@H](C)c2ccc(C#N)s2)cc1-c1ncco1 ZINC000180005723 337173133 /nfs/dbraw/zinc/17/31/33/337173133.db2.gz CQOPYHONFILTSO-LBPRGKRZSA-N 0 0 309.394 4.756 10 30 DJEERN FC(F)(F)C(F)(F)c1ccc(C(F)(F)C(F)(F)F)cc1 ZINC000584615026 337372697 /nfs/dbraw/zinc/37/26/97/337372697.db2.gz GXUMTAAHDRDKGA-UHFFFAOYSA-N 0 0 314.122 4.995 10 30 DJEERN C=CCCC[C@@H](CCCc1ccc(C(=O)OCC)cc1)C(C)=O ZINC000584598165 337374638 /nfs/dbraw/zinc/37/46/38/337374638.db2.gz JZBRFMCOVZVEMM-SFHVURJKSA-N 0 0 316.441 4.748 10 30 DJEERN CCCCCCCC(=O)N1CCC(c2nc(C)cs2)CC1 ZINC000102646282 337386315 /nfs/dbraw/zinc/38/63/15/337386315.db2.gz YMAGYYJKWDRVNJ-UHFFFAOYSA-N 0 0 308.491 4.518 10 30 DJEERN C/C(=C\CO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21 ZINC000085841992 518437648 /nfs/dbraw/zinc/43/76/48/518437648.db2.gz FZJNCAOKSWDFOY-SJRDTMCLSA-N 0 0 304.474 4.683 10 30 DJEERN CC(C)(C)c1cc(/C=N/c2nncs2)cc(C(C)(C)C)c1O ZINC000003152547 563323053 /nfs/dbraw/zinc/32/30/53/563323053.db2.gz GLXIAAAJFLQBES-GIJQJNRQSA-N 0 0 317.458 4.589 10 30 DJEERN CC(C)c1cc(C=O)c([C@@]2(C)CCCC(C)(C)[C@@H]2C=O)cc1O ZINC000014508468 563556850 /nfs/dbraw/zinc/55/68/50/563556850.db2.gz WFKAJHXRTWDPAT-AZUAARDMSA-N 0 0 316.441 4.611 10 30 biogenic,in-vitro DJEERN Cc1c(C#N)c2cccc(C(F)(F)F)c2n1-c1ccccc1 ZINC000090562848 185303862 /nfs/dbraw/zinc/30/38/62/185303862.db2.gz JWKUJYKDFQTQQK-UHFFFAOYSA-N 0 0 300.283 4.829 10 30 DJEERN CC(C)Cn1c(/C=C/C(=O)c2ccccc2)nc2ccccc21 ZINC000026462619 190653124 /nfs/dbraw/zinc/65/31/24/190653124.db2.gz DHPUOKQAXQWOLG-OUKQBFOZSA-N 0 0 304.393 4.588 10 30 DJEERN O=C(c1ccccc1)[C@H]1O[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000002558219 180935248 /nfs/dbraw/zinc/93/52/48/180935248.db2.gz WCVMKDUZFGWJAF-LEWJYISDSA-N 0 0 300.357 4.676 10 30 DJEERN Cc1ccc(NN=Cc2ccc(Br)cc2)cc1Cl ZINC000004921914 181173160 /nfs/dbraw/zinc/17/31/60/181173160.db2.gz LCQRLJLPJFARNQ-RQZCQDPDSA-N 0 0 323.621 4.857 10 30 DJEERN C=C(Br)Cn1c2ccccc2nc1C(CC)CC ZINC000005547722 181256164 /nfs/dbraw/zinc/25/61/64/181256164.db2.gz BFJWMYOFFIVSFK-UHFFFAOYSA-N 0 0 307.235 4.849 10 30 DJEERN CN1c2ccccc2C(C)(C)/C1=C/C(=O)/C=C/c1ccccc1 ZINC000005569271 181258432 /nfs/dbraw/zinc/25/84/32/181258432.db2.gz BOAWAPCEGCXQEU-MCDHDYCYSA-N 0 0 303.405 4.580 10 30 DJEERN C=C(C)Cn1cnc2scc(-c3ccc(C(C)C)cc3)c2c1=O ZINC000005608057 181263497 /nfs/dbraw/zinc/26/34/97/181263497.db2.gz ICYSGVNTSPEBBA-UHFFFAOYSA-N 0 0 324.449 4.825 10 30 DJEERN CC(C)(C)c1ccc(CN=NC(=S)Nc2ccccc2)cc1 ZINC000006159375 181317163 /nfs/dbraw/zinc/31/71/63/181317163.db2.gz ZYRGYIVZQNLKPG-CPNJWEJPSA-N 0 0 311.454 4.716 10 30 DJEERN O=C(/C=C/c1ccc(/N=C/c2ccco2)cc1)c1cccs1 ZINC000006242852 181322007 /nfs/dbraw/zinc/32/20/07/181322007.db2.gz RIQKTUZCMFNULM-CIOYMBLNSA-N 0 0 307.374 4.988 10 30 DJEERN COc1cccc(/C=N/N(c2ccccc2)c2ccccc2)c1 ZINC000006583337 181357026 /nfs/dbraw/zinc/35/70/26/181357026.db2.gz UXMCVXKAWHFZGD-LTGZKZEYSA-N 0 0 302.377 4.867 10 30 DJEERN N#Cc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 ZINC000006888854 181401691 /nfs/dbraw/zinc/40/16/91/181401691.db2.gz OKKYSRKMQXWNRZ-FNORWQNLSA-N 0 0 317.175 4.517 10 30 DJEERN CC(C)CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000018051045 182090402 /nfs/dbraw/zinc/09/04/02/182090402.db2.gz LZUPYBRYNHZTTH-JLHYYAGUSA-N 0 0 307.393 4.567 10 30 DJEERN CC[C@H](Nc1cccc(C#N)c1)c1ccc(Br)cc1 ZINC000019922241 182164228 /nfs/dbraw/zinc/16/42/28/182164228.db2.gz ZSFYKPZJCHMYKZ-INIZCTEOSA-N 0 0 315.214 4.884 10 30 DJEERN C#Cc1cccc(N[C@@H](C)c2ccc(Br)cc2)c1 ZINC000019876862 182159546 /nfs/dbraw/zinc/15/95/46/182159546.db2.gz OWDKIFULQKAEKH-LBPRGKRZSA-N 0 0 300.199 4.604 10 30 DJEERN C/C(=N\N(c1ccccc1)c1ccccc1)c1ccc(O)cc1 ZINC000025337009 182410348 /nfs/dbraw/zinc/41/03/48/182410348.db2.gz HDRRMKZWEDGXQP-LTGZKZEYSA-N 0 0 302.377 4.955 10 30 DJEERN CCOC(=O)c1c(/N=C/c2cccs2)sc2c1CCCC2 ZINC000100039162 193793882 /nfs/dbraw/zinc/79/38/82/193793882.db2.gz LXMGMOJVUCOYFZ-LICLKQGHSA-N 0 0 319.451 4.616 10 30 DJEERN COc1ccc(C(=O)/C=C\c2cccc3ccccc23)c(OC)c1 ZINC000033391478 182708401 /nfs/dbraw/zinc/70/84/01/182708401.db2.gz MLJPSPKBQRTVGK-RAXLEYEMSA-N 0 0 318.372 4.753 10 30 DJEERN CCC1CCC(C#N)(Nc2ccccc2Br)CC1 ZINC000037938518 182940722 /nfs/dbraw/zinc/94/07/22/182940722.db2.gz XLXKDYCIVLUZOU-UHFFFAOYSA-N 0 0 307.235 4.724 10 30 DJEERN C=C(C)Cn1c(COc2ccc(CC)cc2)nc2ccccc21 ZINC000040234970 183048740 /nfs/dbraw/zinc/04/87/40/183048740.db2.gz CZTOHVHISNWWDA-UHFFFAOYSA-N 0 0 306.409 4.754 10 30 DJEERN CCn1cc(/C=N/c2sc(C)c(C)c2C#N)c2ccccc21 ZINC000040570746 183103863 /nfs/dbraw/zinc/10/38/63/183103863.db2.gz AZOXAAFGZSUIQZ-KEBDBYFISA-N 0 0 307.422 4.962 10 30 DJEERN COC(=O)c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 ZINC000059487922 184139132 /nfs/dbraw/zinc/13/91/32/184139132.db2.gz RAJRXTKZQNYATC-GIJQJNRQSA-N 0 0 308.164 4.531 10 30 DJEERN C=C(C)C[C@@H](C)C(=O)N1CCC[C@@H](c2nc(C(C)C)cs2)C1 ZINC000185674121 335144778 /nfs/dbraw/zinc/14/47/78/335144778.db2.gz AMMXFTLRWRASNW-HUUCEWRRSA-N 0 0 320.502 4.575 10 30 DJEERN Cc1ccccc1[C@H](NC(=O)C[C@@H]1CCCCC(=O)N1)C1CC1 ZINC000328668116 334746871 /nfs/dbraw/zinc/74/68/71/334746871.db2.gz LFYWGGQZYOLZPE-HNAYVOBHSA-N 0 0 314.429 4.692 10 30 DJEERN CC(C)C[C@H](NC(=O)C[C@H]1CCCCNC1=O)c1cccs1 ZINC000329238469 335954558 /nfs/dbraw/zinc/95/45/58/335954558.db2.gz LENBGZQNMHLLOF-KGLIPLIRSA-N 0 0 322.474 4.939 10 30 DJEERN C[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)C(=O)NC3)CC(C)(C)C1 ZINC000329382668 335970060 /nfs/dbraw/zinc/97/00/60/335970060.db2.gz ONIWRMPLVMLKPA-WCQYABFASA-N 0 0 300.402 4.555 10 30 DJEERN C[C@H]1C[C@H](C(=O)Nc2ccc3c(c2)C(=O)NC3)CC(C)(C)C1 ZINC000329382666 335970122 /nfs/dbraw/zinc/97/01/22/335970122.db2.gz ONIWRMPLVMLKPA-AAEUAGOBSA-N 0 0 300.402 4.555 10 30 DJEERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)C[C@@H]1CCCCNC1=O ZINC000329853130 336089612 /nfs/dbraw/zinc/08/96/12/336089612.db2.gz VGCOJMXNYOCTSK-QKPAOTATSA-N 0 0 308.466 4.550 10 30 DJEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1C[C@@H]1c1ccc2ccccc2c1 ZINC000330053637 336109644 /nfs/dbraw/zinc/10/96/44/336109644.db2.gz QSFUQHLBYZLTKO-MANSERQUSA-N 0 0 304.393 4.592 10 30 DJEERN Cc1nc(C(=O)Nc2ccccc2NC2CCCC2)c(C)s1 ZINC000330109021 336114143 /nfs/dbraw/zinc/11/41/43/336114143.db2.gz OPBVJHPGPFDBMN-UHFFFAOYSA-N 0 0 315.442 4.751 10 30 DJEERN CC(C)(c1noc([C@@]2(C#N)CC23CCCC3)n1)C1=CCCCC1 ZINC000333778485 336209844 /nfs/dbraw/zinc/20/98/44/336209844.db2.gz BILNRHHSHXIJOG-IBGZPJMESA-N 0 0 311.429 4.573 10 30 DJEERN CC(C)(C)[C@H](Nc1ccc(Cl)c(C#N)n1)c1cccs1 ZINC000301536299 336313134 /nfs/dbraw/zinc/31/31/34/336313134.db2.gz AJCGOIPCFLVBJL-CQSZACIVSA-N 0 0 305.834 4.867 10 30 DJEERN COCC[C@H](Nc1cccc(F)c1C#N)c1ccc(Cl)cc1 ZINC000301636694 336319753 /nfs/dbraw/zinc/31/97/53/336319753.db2.gz LBNBFSUTQKPELQ-INIZCTEOSA-N 0 0 318.779 4.540 10 30 DJEERN C=CCC[C@H](NC(=O)N1CCC[C@H]1c1ccco1)c1ccccc1 ZINC000160371816 338548222 /nfs/dbraw/zinc/54/82/22/338548222.db2.gz JRQKGWSXXRYLCZ-ROUUACIJSA-N 0 0 324.424 4.834 10 30 DJEERN C[C@H](Nc1ccc(CC#N)cc1)[C@H](C)c1nc2ccccc2s1 ZINC000192725750 340569195 /nfs/dbraw/zinc/56/91/95/340569195.db2.gz JWXNDFPDWCZADG-KBPBESRZSA-N 0 0 321.449 4.966 10 30 DJEERN CC(/C=C/C1=C(C)C(=O)CCC1(C)C)=C\C=C\C(C)=C\CO ZINC000012502479 519346963 /nfs/dbraw/zinc/34/69/63/519346963.db2.gz PLIUCYCUYQIBDZ-RMWYGNQTSA-N 0 0 300.442 4.689 10 30 endogenous,in-man DJEERN Cc1cccc(NC=CC(=O)c2ccc(OCCCF)cc2)c1 ZINC000004051567 524529273 /nfs/dbraw/zinc/52/92/73/524529273.db2.gz DEKQMIMUXLJRRD-BENRWUELSA-N 0 0 313.372 4.542 10 30 DJEERN COc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1 ZINC000004920107 525773879 /nfs/dbraw/zinc/77/38/79/525773879.db2.gz MPBFCPLTSUZHIG-CJLVFECKSA-N 0 0 316.404 4.736 10 30 DJEERN Cc1nc([C@@H](C)Nc2ccc(C(F)(F)F)cc2C#N)cs1 ZINC000157528202 527034385 /nfs/dbraw/zinc/03/43/85/527034385.db2.gz URDLYAJNAYRMEG-MRVPVSSYSA-N 0 0 311.332 4.515 10 30 DJEERN O=C(/C=C\c1ccc(OCCCF)cc1)c1ccc(Cl)cc1 ZINC000035144002 527656368 /nfs/dbraw/zinc/65/63/68/527656368.db2.gz GZHRYTPEGONBAC-WCIBSUBMSA-N 0 0 318.775 4.975 10 30 DJEERN CC(C)[Si](C#CI)(C(C)C)C(C)C ZINC000170031052 563818703 /nfs/dbraw/zinc/81/87/03/563818703.db2.gz BFUSARJAXABPTC-UHFFFAOYSA-N 0 0 308.279 4.600 10 30 DJEERN CC(C)(C)C#Cc1ccccc1-c1ccc2nc(N)ccc2c1 ZINC000072178387 191071458 /nfs/dbraw/zinc/07/14/58/191071458.db2.gz IFUYBWIZKMAADM-UHFFFAOYSA-N 0 0 300.405 4.882 10 30 in-vitro DJEERN Clc1ccc(/N=C/c2ccc(Br)s2)cc1 ZINC000000286677 180748207 /nfs/dbraw/zinc/74/82/07/180748207.db2.gz UMUSJGLIFWNHED-VGOFMYFVSA-N 0 0 300.608 4.915 10 30 DJEERN O=C(N=C(Nc1ccccc1)c1ccccc1)Nc1ccccc1 ZINC000003893331 181053108 /nfs/dbraw/zinc/05/31/08/181053108.db2.gz KHYAMGNAALMZOM-UHFFFAOYSA-N 0 0 315.376 4.777 10 30 DJEERN C=CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000004803068 181153673 /nfs/dbraw/zinc/15/36/73/181153673.db2.gz XEKBJRSLNPZRAN-MJCUULBUSA-N 0 0 312.453 4.556 10 30 in-vitro DJEERN Cc1ccc(NN=Cc2c(O)ccc3ccccc32)cc1Cl ZINC000005416690 181240539 /nfs/dbraw/zinc/24/05/39/181240539.db2.gz VDIFEMOKLMDPIL-RGVLZGJSSA-N 0 0 310.784 4.953 10 30 DJEERN CCCc1ccc(O)c(/N=C/C=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000005432164 181242883 /nfs/dbraw/zinc/24/28/83/181242883.db2.gz UXTYNYGDIZJAFH-DQCBVTNPSA-N 0 0 310.353 4.669 10 30 DJEERN CCOc1ccc2c(c1)O/C(=C\c1ccc(C(C)(C)C)cc1)C2=O ZINC000005967634 181302440 /nfs/dbraw/zinc/30/24/40/181302440.db2.gz UYMRRAPTLJSVNC-UNOMPAQXSA-N 0 0 322.404 4.999 10 30 DJEERN Clc1ccccc1/C=N/NC1=Nc2cccc3cccc1c23 ZINC000006438445 181341119 /nfs/dbraw/zinc/34/11/19/181341119.db2.gz GWWLAHNKGIJBJK-RGVLZGJSSA-N 0 0 305.768 4.509 10 30 DJEERN COc1ccc2ccccc2c1C=NNc1ccc(Cl)cc1 ZINC000006583320 181356902 /nfs/dbraw/zinc/35/69/02/181356902.db2.gz YIQFPWZMYQQGEW-UDWIEESQSA-N 0 0 310.784 4.948 10 30 DJEERN N#Cc1ccc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)cc1 ZINC000006594159 181359621 /nfs/dbraw/zinc/35/96/21/181359621.db2.gz BSSUWZHYZFJTAR-RCCKNPSSSA-N 0 0 324.383 4.738 10 30 DJEERN C=CCOc1ccccc1NC(=O)Cc1cccc2ccccc21 ZINC000009815382 181641576 /nfs/dbraw/zinc/64/15/76/181641576.db2.gz ZRHFZEDRBYQVOQ-UHFFFAOYSA-N 0 0 317.388 4.586 10 30 DJEERN C=C(C)COc1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000009813307 181641614 /nfs/dbraw/zinc/64/16/14/181641614.db2.gz PIFMULDMJIJFJT-UHFFFAOYSA-N 0 0 301.773 4.547 10 30 DJEERN CCOc1ccccc1[C@@H]1Nc2c(C#N)cccc2[C@H]2C=CC[C@@H]21 ZINC000014545321 181957415 /nfs/dbraw/zinc/95/74/15/181957415.db2.gz VHLUECRVMGOIPP-LDBYXDLTSA-N 0 0 316.404 4.783 10 30 DJEERN CC[C@@H](Nc1ccccc1C#N)c1ccc(Br)cc1 ZINC000019921689 182164588 /nfs/dbraw/zinc/16/45/88/182164588.db2.gz WFZWBTFIIVECOM-OAHLLOKOSA-N 0 0 315.214 4.884 10 30 DJEERN C#Cc1cccc(N[C@@H](C)c2ccccc2Br)c1 ZINC000019876903 182159757 /nfs/dbraw/zinc/15/97/57/182159757.db2.gz HJKWUDISAPILOD-LBPRGKRZSA-N 0 0 300.199 4.604 10 30 DJEERN N#Cc1ccccc1Oc1ccc(Cl)cc1Br ZINC000021057411 182264239 /nfs/dbraw/zinc/26/42/39/182264239.db2.gz RVJBCZCYDMNUPG-UHFFFAOYSA-N 0 0 308.562 4.766 10 30 DJEERN C/C(CCc1ccc(OCc2ccccc2Cl)cc1)=N\O ZINC000021505585 182275913 /nfs/dbraw/zinc/27/59/13/182275913.db2.gz UUZWXDJMPLHHDS-CPNJWEJPSA-N 0 0 303.789 4.702 10 30 DJEERN CSc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000100034057 193793013 /nfs/dbraw/zinc/79/30/13/193793013.db2.gz WEGHBFMGOXDGRM-CXUHLZMHSA-N 0 0 306.774 4.721 10 30 DJEERN N#C[C@H](Nc1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000037936276 182939737 /nfs/dbraw/zinc/93/97/37/182939737.db2.gz LCSPZDBHCNHHJJ-AWEZNQCLSA-N 0 0 321.605 4.779 10 30 DJEERN Cc1ccccc1N[C@@H](C#N)c1ccc(Br)cc1F ZINC000037938091 182940700 /nfs/dbraw/zinc/94/07/00/182940700.db2.gz QTPTUQFCELRCNB-HNNXBMFYSA-N 0 0 319.177 4.573 10 30 DJEERN Cc1oc(-c2ccccc2)nc1Cc1cc2cc(C#N)ccc2o1 ZINC000038960340 183013534 /nfs/dbraw/zinc/01/35/34/183013534.db2.gz IAFUCKKYKFDKIQ-UHFFFAOYSA-N 0 0 314.344 4.859 10 30 DJEERN CCCCCCCCC[C@@H]1C/C(=C\Br)OC1=O ZINC000043335358 183355821 /nfs/dbraw/zinc/35/58/21/183355821.db2.gz DDFZBWZDRUXNOF-RVROTUBLSA-N 0 0 303.240 4.927 10 30 DJEERN Cc1ccc(N[C@H]2CCCCC[C@@H]2C#N)c(Br)c1 ZINC000054823052 183952462 /nfs/dbraw/zinc/95/24/62/183952462.db2.gz LGUOQJAMKVQVJN-OCCSQVGLSA-N 0 0 307.235 4.642 10 30 DJEERN N#Cc1cc(O)cc(-c2ccc(OCc3ccccc3)cc2)c1 ZINC000065341698 184325580 /nfs/dbraw/zinc/32/55/80/184325580.db2.gz LMINGMYIRMVXMV-UHFFFAOYSA-N 0 0 301.345 4.510 10 30 DJEERN CCO[C@@H]1C=Cc2ccccc2/C1=C\C(=O)c1ccc(F)cc1 ZINC000100364523 257232290 /nfs/dbraw/zinc/23/22/90/257232290.db2.gz HEEWJGQIEGCFBA-ITICKHJUSA-N 0 0 308.352 4.524 10 30 DJEERN COc1cc([C@@H](C)Nc2ccc(C#N)c(Cl)c2)ccc1F ZINC000212973304 331979286 /nfs/dbraw/zinc/97/92/86/331979286.db2.gz VLWQOORBHGIELY-SNVBAGLBSA-N 0 0 304.752 4.532 10 30 DJEERN C[C@@H](NCc1ccccc1C#N)c1ccc(Cl)c(Cl)c1 ZINC000182270806 333037421 /nfs/dbraw/zinc/03/74/21/333037421.db2.gz PXAZREZGEVIQMC-LLVKDONJSA-N 0 0 305.208 4.716 10 30 DJEERN CC(C)[C@H](C(=O)N[C@@H]1CCCc2c(O)cccc21)c1ccncc1 ZINC000328781405 334756685 /nfs/dbraw/zinc/75/66/85/334756685.db2.gz MVQBPNZSWMAXCW-MJGOQNOKSA-N 0 0 324.424 4.561 10 30 DJEERN CC(C)C[C@H](NC(=O)C[C@@H]1CCCCNC1=O)c1cccs1 ZINC000329238468 335954522 /nfs/dbraw/zinc/95/45/22/335954522.db2.gz LENBGZQNMHLLOF-KBPBESRZSA-N 0 0 322.474 4.939 10 30 DJEERN CC(C)(CNC(=O)C[C@@H]1CCCCNC1=O)C1=CCCCC1 ZINC000329488615 335983111 /nfs/dbraw/zinc/98/31/11/335983111.db2.gz HDYUJOCBNHBVAD-AWEZNQCLSA-N 0 0 306.450 4.616 10 30 DJEERN CCC1CCC(NC(=O)C2CCC(NC(=O)C3CC3)CC2)CC1 ZINC000329966182 336100755 /nfs/dbraw/zinc/10/07/55/336100755.db2.gz RRGIYKOOIQTGSF-UHFFFAOYSA-N 0 0 320.477 4.837 10 30 DJEERN C[C@@H]1CC[C@@H](NC(=O)Cc2ccc3n[nH]cc3c2)c2ccccc21 ZINC000330021138 336106395 /nfs/dbraw/zinc/10/63/95/336106395.db2.gz XIGGQLPWUGWJFF-BFUOFWGJSA-N 0 0 319.408 4.701 10 30 DJEERN Cc1cccnc1C(=O)N[C@H]1CC2(CCCC2)Oc2ccccc21 ZINC000330082840 336112118 /nfs/dbraw/zinc/11/21/18/336112118.db2.gz BCBGLQKXIVFHDN-INIZCTEOSA-N 0 0 322.408 4.531 10 30 DJEERN CC(C)c1nc([C@H](C)Nc2c(C#N)cnc3ccccc32)cs1 ZINC000301562302 336315233 /nfs/dbraw/zinc/31/52/33/336315233.db2.gz JMKQZDBFZBLNIP-LBPRGKRZSA-N 0 0 322.437 4.859 10 30 DJEERN CCc1sc([C@@H](C)Nc2snc(Cl)c2C#N)cc1C ZINC000301774522 336328895 /nfs/dbraw/zinc/32/88/95/336328895.db2.gz NAEGSXKSTFOYFD-MRVPVSSYSA-N 0 0 311.863 4.774 10 30 DJEERN CCCCCCCCC(=O)N1CCC[C@@H]1c1noc(C(C)C)n1 ZINC000173081086 337132029 /nfs/dbraw/zinc/13/20/29/337132029.db2.gz WGSXXXDZCKLSPC-OAHLLOKOSA-N 0 0 321.465 4.607 10 30 DJEERN C=CCc1cccc(C(C)C)c1NC(=O)N1CCS[C@@H](C)C1 ZINC000191442763 337297072 /nfs/dbraw/zinc/29/70/72/337297072.db2.gz SMRMALKKMBRXEP-AWEZNQCLSA-N 0 0 318.486 4.508 10 30 DJEERN CCCCCCCCCCOc1cccc(CC(=O)OC)c1 ZINC000584594285 337373733 /nfs/dbraw/zinc/37/37/33/337373733.db2.gz VQKAIIQEUNLEQV-UHFFFAOYSA-N 0 0 306.446 4.922 10 30 DJEERN COc1cc(C(C)(C)C#N)ccc1OCCCC1CCCC1 ZINC000584594458 337373778 /nfs/dbraw/zinc/37/37/78/337373778.db2.gz GRSDIGPWBXUODF-UHFFFAOYSA-N 0 0 301.430 4.846 10 30 DJEERN N#C[C@@H](Cc1ccc(Cl)cc1)c1ccccc1Br ZINC000584596254 337374152 /nfs/dbraw/zinc/37/41/52/337374152.db2.gz JBXIMBNDYCYMEQ-GFCCVEGCSA-N 0 0 320.617 4.952 10 30 DJEERN N#C[C@H](Cc1ccc(Cl)cc1)c1ccccc1Br ZINC000584596255 337374259 /nfs/dbraw/zinc/37/42/59/337374259.db2.gz JBXIMBNDYCYMEQ-LBPRGKRZSA-N 0 0 320.617 4.952 10 30 DJEERN C=CC[C@H](O)c1ccc2c3ccc(OCC)c(F)c3oc2c1F ZINC000584632093 337377169 /nfs/dbraw/zinc/37/71/69/337377169.db2.gz HDSXAACUAPBORX-ZDUSSCGKSA-N 0 0 318.319 4.872 10 30 DJEERN C=CCC[C@H](NC(=O)N1CCC[C@@H]1c1ccco1)c1ccccc1 ZINC000160371569 338548089 /nfs/dbraw/zinc/54/80/89/338548089.db2.gz JRQKGWSXXRYLCZ-ZWKOTPCHSA-N 0 0 324.424 4.834 10 30 DJEERN C[C@H](NCc1ccc(C#N)cc1)c1c(Cl)ccc(F)c1Cl ZINC000037748300 340786441 /nfs/dbraw/zinc/78/64/41/340786441.db2.gz ZVRYVXRNFPSHHK-JTQLQIEISA-N 0 0 323.198 4.855 10 30 DJEERN C[C@@H](Nc1ccc(C#N)cc1F)c1ccccc1Br ZINC000063508361 340799286 /nfs/dbraw/zinc/79/92/86/340799286.db2.gz HRHYGMQNRKFJEK-SNVBAGLBSA-N 0 0 319.177 4.633 10 30 DJEERN FC(F)(F)c1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000033398938 527680931 /nfs/dbraw/zinc/68/09/31/527680931.db2.gz QVYLJANSOBKBCU-OCKHKDLRSA-N 0 0 321.327 4.761 10 30 DJEERN Cc1ccc(Nc2cccc(F)c2C#N)c(Br)c1 ZINC000071660049 190998599 /nfs/dbraw/zinc/99/85/99/190998599.db2.gz WRHUBVGXYYPGSC-UHFFFAOYSA-N 0 0 305.150 4.512 10 30 DJEERN O=C(C=CNc1ccccc1)c1cnc(-c2ccccc2)s1 ZINC000004051969 181067634 /nfs/dbraw/zinc/06/76/34/181067634.db2.gz FINKEXTWYXAWEH-QXMHVHEDSA-N 0 0 306.390 4.619 10 30 DJEERN C=CCOc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1 ZINC000004123987 181076694 /nfs/dbraw/zinc/07/66/94/181076694.db2.gz XWENVBTVFBFQHF-PKNBQFBNSA-N 0 0 303.361 4.676 10 30 DJEERN Cc1c(C)c(C)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(C)c1C ZINC000004277429 181091667 /nfs/dbraw/zinc/09/16/67/181091667.db2.gz SDRBEXRJZIKEIB-SOFGYWHQSA-N 0 0 322.404 4.854 10 30 DJEERN C=CCSc1ncnc2scc(-c3ccc(OC)cc3)c21 ZINC000005414309 181240802 /nfs/dbraw/zinc/24/08/02/181240802.db2.gz XXKJFFVAPIUFNB-UHFFFAOYSA-N 0 0 314.435 4.645 10 30 DJEERN Clc1cccc(NN=Cc2ccc(Br)cc2)c1 ZINC000005417973 181241354 /nfs/dbraw/zinc/24/13/54/181241354.db2.gz AJDUMQOJRCJZSR-CXUHLZMHSA-N 0 0 309.594 4.549 10 30 DJEERN C=C(C)c1cccc(C(C)(C)NC(=O)NCCCCCC)c1 ZINC000005418020 181241574 /nfs/dbraw/zinc/24/15/74/181241574.db2.gz JXEVPPHTIGQZJJ-UHFFFAOYSA-N 0 0 302.462 4.834 10 30 DJEERN Fc1ccccc1/C=N/N(Cc1ccccc1)c1ccccc1 ZINC000005515950 181252290 /nfs/dbraw/zinc/25/22/90/181252290.db2.gz MYJMJMGAPNBHPJ-PXLXIMEGSA-N 0 0 304.368 4.866 10 30 DJEERN O=C1N=C(Nc2ccc(Cl)cc2)C(=Cc2ccccc2)S1 ZINC000005772283 181282141 /nfs/dbraw/zinc/28/21/41/181282141.db2.gz OTRVYRKYMAVFMZ-UVTDQMKNSA-N 0 0 314.797 4.868 10 30 DJEERN C=CCSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N ZINC000006781486 181387813 /nfs/dbraw/zinc/38/78/13/181387813.db2.gz PULJPFIYZROQIW-UHFFFAOYSA-N 0 0 300.349 4.548 10 30 DJEERN C=C(C)COc1ccccc1C(=O)Nc1ccc(Cl)cc1 ZINC000009877427 181645086 /nfs/dbraw/zinc/64/50/86/181645086.db2.gz DYXZYUAGRRJSQU-UHFFFAOYSA-N 0 0 301.773 4.547 10 30 DJEERN C=C(C)COc1cccc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@H]21 ZINC000014547540 181957955 /nfs/dbraw/zinc/95/79/55/181957955.db2.gz UGJNAATXNPWHST-SQGPQFPESA-N 0 0 318.420 4.863 10 30 DJEERN CC[C@@H](Nc1cccc(C#N)c1)c1ccc(Br)cc1 ZINC000019922239 182164308 /nfs/dbraw/zinc/16/43/08/182164308.db2.gz ZSFYKPZJCHMYKZ-MRXNPFEDSA-N 0 0 315.214 4.884 10 30 DJEERN Cc1ccc([C@H](C#N)Nc2cccc(Br)c2)cc1C ZINC000037937633 182940638 /nfs/dbraw/zinc/94/06/38/182940638.db2.gz FYTPNAIZHFOTHZ-INIZCTEOSA-N 0 0 315.214 4.743 10 30 DJEERN C[C@H](Nc1cccc(C#N)c1)c1ccc(Br)s1 ZINC000038001753 182958202 /nfs/dbraw/zinc/95/82/02/182958202.db2.gz CZIRNLBTSPMPMP-VIFPVBQESA-N 0 0 307.216 4.555 10 30 DJEERN CCCCCCCCCCCCCCCC(=O)ONCCO ZINC000043523556 183370381 /nfs/dbraw/zinc/37/03/81/183370381.db2.gz YWOFLKSNPAREBY-UHFFFAOYSA-N 0 0 315.498 4.508 10 30 DJEERN COC(=O)c1ccc(/N=C/c2cccc(Cl)c2Cl)cc1 ZINC000059487893 184139101 /nfs/dbraw/zinc/13/91/01/184139101.db2.gz KPXAWQZYYICQKC-GIJQJNRQSA-N 0 0 308.164 4.531 10 30 DJEERN N#Cc1cc(-c2cccc(OCc3ccccc3)c2)ccc1O ZINC000065341693 184325760 /nfs/dbraw/zinc/32/57/60/184325760.db2.gz RRTXNYIGRFIEBH-UHFFFAOYSA-N 0 0 301.345 4.510 10 30 DJEERN C[C@H](NCc1ccccc1C#N)c1ccc(Cl)c(Cl)c1 ZINC000182270783 333037404 /nfs/dbraw/zinc/03/74/04/333037404.db2.gz PXAZREZGEVIQMC-NSHDSACASA-N 0 0 305.208 4.716 10 30 DJEERN Cc1ccccc1[C@H](NC(=O)C[C@H]1CCCCC(=O)N1)C1CC1 ZINC000328668114 334746897 /nfs/dbraw/zinc/74/68/97/334746897.db2.gz LFYWGGQZYOLZPE-DNVCBOLYSA-N 0 0 314.429 4.692 10 30 DJEERN O=C(C[C@@H]1CCCCC(=O)N1)N[C@H]1CCc2cc(Cl)ccc21 ZINC000328683609 334748689 /nfs/dbraw/zinc/74/86/89/334748689.db2.gz WHANAZMFKWQNOP-ZFWWWQNUSA-N 0 0 320.820 4.573 10 30 DJEERN C[C@@H](NC(=O)C[C@@H]1CCCCC(=O)N1)c1cc2ccccc2o1 ZINC000328690430 334749110 /nfs/dbraw/zinc/74/91/10/334749110.db2.gz BSAXXOZFBYTEAJ-OCCSQVGLSA-N 0 0 314.385 4.740 10 30 DJEERN C[C@@H]1C[C@H](CC(=O)N[C@@H]2CCC(=O)NC23CCC3)CC(C)(C)C1 ZINC000328745220 334751164 /nfs/dbraw/zinc/75/11/64/334751164.db2.gz OHHAKKUCXWBDPA-RBSFLKMASA-N 0 0 320.477 4.837 10 30 DJEERN O=C(C[C@@H]1C[C@H]1c1ccccc1)Nc1ncn(C2CCCCC2)n1 ZINC000328887778 334763800 /nfs/dbraw/zinc/76/38/00/334763800.db2.gz PSKRRVYREITZEQ-RDJZCZTQSA-N 0 0 324.428 4.565 10 30 DJEERN CC1(C)C[C@H](NC(=O)C[C@@H]2CCCCNC2=O)c2ccccc21 ZINC000329554223 335993283 /nfs/dbraw/zinc/99/32/83/335993283.db2.gz PZFDTWLIEAFGJJ-BBRMVZONSA-N 0 0 314.429 4.512 10 30 DJEERN C[C@@H](C(=O)Nc1ccccc1NC1CCCC1)C1CCOCC1 ZINC000330070887 336111261 /nfs/dbraw/zinc/11/12/61/336111261.db2.gz XMDIPHDMWNIJBH-CQSZACIVSA-N 0 0 316.445 4.692 10 30 DJEERN COCC[C@@H](Nc1ccc(C#N)cc1F)c1ccc(Cl)cc1 ZINC000301671601 336322429 /nfs/dbraw/zinc/32/24/29/336322429.db2.gz ZDPILXAYYFJCAS-MRXNPFEDSA-N 0 0 318.779 4.540 10 30 DJEERN CC(C)(C#N)c1ccc(Nc2cc(Cl)nc(C3CC3)n2)cc1 ZINC000301910121 336337726 /nfs/dbraw/zinc/33/77/26/336337726.db2.gz FUKDXFNPWPPLIB-UHFFFAOYSA-N 0 0 312.804 4.552 10 30 DJEERN COc1ccc(CSc2cc(C)nc(C)c2C#N)cc1Cl ZINC000302710450 336366132 /nfs/dbraw/zinc/36/61/32/336366132.db2.gz HXTQSVKDXQHGCO-UHFFFAOYSA-N 0 0 318.829 4.524 10 30 DJEERN N#Cc1ccc(/N=C2/SCCN2CC2CCCCCC2)cc1 ZINC000584599127 337370635 /nfs/dbraw/zinc/37/06/35/337370635.db2.gz NZALAECJJMVVGW-CZIZESTLSA-N 0 0 313.470 4.565 10 30 DJEERN CCOC1=CC(=O)[C@@H](c2ccc(Oc3ccccc3)cc2)CC1 ZINC000584662158 337378373 /nfs/dbraw/zinc/37/83/73/337378373.db2.gz XUQHSUMGGRNTFN-LJQANCHMSA-N 0 0 308.377 4.846 10 30 DJEERN CCCCCCC[C@@H](OC(C)=O)P(=O)(OCC)OCC ZINC000584650921 337380856 /nfs/dbraw/zinc/38/08/56/337380856.db2.gz WTHIIJDTOHVPLM-AWEZNQCLSA-N 0 0 308.355 4.502 10 30 DJEERN CC(C)[C@H](C)NC(=O)Nc1ccc(Oc2ccccc2C#N)cc1 ZINC000072025641 341057135 /nfs/dbraw/zinc/05/71/35/341057135.db2.gz AYNXJRJVOJLXNL-AWEZNQCLSA-N 0 0 323.396 4.517 10 30 DJEERN N#CCc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000034423983 526481259 /nfs/dbraw/zinc/48/12/59/526481259.db2.gz DBRYVJIHIVSGGP-UHFFFAOYSA-N 0 0 312.416 4.959 10 30 DJEERN CC(C)c1cc(C=O)c([C@@]2(C)CCCC(C)(C)[C@H]2C=O)cc1O ZINC000014508473 563910655 /nfs/dbraw/zinc/91/06/55/563910655.db2.gz WFKAJHXRTWDPAT-UYAOXDASSA-N 0 0 316.441 4.611 10 30 biogenic DJEERN C#CCOCCCCCCCCCCCO[C@@H]1CCCCO1 ZINC000090628342 185307515 /nfs/dbraw/zinc/30/75/15/185307515.db2.gz RHIGCWZGOTYUGO-IBGZPJMESA-N 0 0 310.478 4.690 10 30 DJEERN C=C(C)COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 ZINC000014784377 190640004 /nfs/dbraw/zinc/64/00/04/190640004.db2.gz KXBVWLWDTLICQZ-UHFFFAOYSA-N 0 0 319.763 4.686 10 30 DJEERN FC(F)(F)C(F)(F)C(F)(F)CSCc1ccccc1 ZINC000072265991 191090323 /nfs/dbraw/zinc/09/03/23/191090323.db2.gz GZRYWICPWYMXLU-UHFFFAOYSA-N 0 0 306.246 4.753 10 30 DJEERN CSc1ccc(/C=N\c2ccc(Br)cc2)cc1 ZINC000000493572 180807111 /nfs/dbraw/zinc/80/71/11/180807111.db2.gz BTOGJSZZDNUVKC-YBEGLDIGSA-N 0 0 306.228 4.922 10 30 DJEERN CC(=NNc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1 ZINC000004923004 181174015 /nfs/dbraw/zinc/17/40/15/181174015.db2.gz CRNVPXJLSFXOAS-CPNJWEJPSA-N 0 0 305.337 4.584 10 30 DJEERN O=[N+]([O-])c1ccccc1/C=N/N(c1ccccc1)c1ccccc1 ZINC000005003296 181189214 /nfs/dbraw/zinc/18/92/14/181189214.db2.gz CDJVNNTXNVSNJE-HMMYKYKNSA-N 0 0 317.348 4.767 10 30 DJEERN COc1cccc(/C=N/N(c2ccccc2)c2ccccc2)c1O ZINC000005162997 181212656 /nfs/dbraw/zinc/21/26/56/181212656.db2.gz FVKCYWYQFCSMOE-RCCKNPSSSA-N 0 0 318.376 4.573 10 30 DJEERN Oc1cccc(CN=Nc2c(Cl)cc(Cl)cc2Cl)c1 ZINC000005428536 181242133 /nfs/dbraw/zinc/24/21/33/181242133.db2.gz ZFTYBXYMVPHKRX-REZTVBANSA-N 0 0 315.587 4.798 10 30 DJEERN Oc1ccc(/C=N/c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 ZINC000005908961 181295152 /nfs/dbraw/zinc/29/51/52/181295152.db2.gz AYCPFSLMOFBLCD-FYJGNVAPSA-N 0 0 313.360 4.686 10 30 DJEERN Clc1cc(Cl)nc(N=NC2C3CC4CC(C3)CC2C4)c1 ZINC000006328671 181330326 /nfs/dbraw/zinc/33/03/26/181330326.db2.gz JRCDVZRDHSZSGI-UHFFFAOYSA-N 0 0 310.228 4.612 10 30 DJEERN CCCCOc1ccc(C=NNc2ccc(Cl)cc2)cc1 ZINC000006429323 181340501 /nfs/dbraw/zinc/34/05/01/181340501.db2.gz PEMOHRPMWMCVJW-CPNJWEJPSA-N 0 0 302.805 4.965 10 30 DJEERN C=C(C)COc1ccccc1NC(=O)c1ccc(Cl)cc1 ZINC000009822394 181642138 /nfs/dbraw/zinc/64/21/38/181642138.db2.gz DVZZKNRSRLDPCN-UHFFFAOYSA-N 0 0 301.773 4.547 10 30 DJEERN CCOc1ccc([C@@H]2Nc3ccc(C#N)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000014480501 181955639 /nfs/dbraw/zinc/95/56/39/181955639.db2.gz LCSIVKXZDIFBIT-UEXGIBASSA-N 0 0 316.404 4.783 10 30 DJEERN CCOc1ccccc1[C@@H]1Nc2ccc(C#N)cc2[C@H]2C=CC[C@H]21 ZINC000014545303 181957413 /nfs/dbraw/zinc/95/74/13/181957413.db2.gz BRSAIDONEOLJMV-GCKMJXCFSA-N 0 0 316.404 4.783 10 30 DJEERN C=C(C)COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2 ZINC000014547531 181958019 /nfs/dbraw/zinc/95/80/19/181958019.db2.gz XVUBEPVUYGXRKP-WFXMLNOXSA-N 0 0 318.420 4.863 10 30 DJEERN N#Cc1ccc(Nc2ccnc3c2cccc3C(F)(F)F)cc1 ZINC000039963857 183025901 /nfs/dbraw/zinc/02/59/01/183025901.db2.gz FFQDRSXWDILGFR-UHFFFAOYSA-N 0 0 313.282 4.869 10 30 DJEERN N#Cc1c2c(sc1Nc1ccnc3c(F)cccc13)CCCC2 ZINC000039963763 183026168 /nfs/dbraw/zinc/02/61/68/183026168.db2.gz ZSDALGYAKWBEQD-UHFFFAOYSA-N 0 0 323.396 4.929 10 30 DJEERN C=CCn1c2ccccc2nc1COc1ccc(C(C)C)cc1 ZINC000040235585 183048658 /nfs/dbraw/zinc/04/86/58/183048658.db2.gz CYQFAAZFMKZSRD-UHFFFAOYSA-N 0 0 306.409 4.925 10 30 DJEERN CCCCCCCCCCCCCCCC(=O)NOCCO ZINC000043511635 183369135 /nfs/dbraw/zinc/36/91/35/183369135.db2.gz SJVQWFQIDWJNKE-UHFFFAOYSA-N 0 0 315.498 4.508 10 30 DJEERN N#Cc1ccc(Oc2ccccc2Br)c(Cl)c1 ZINC000062790642 184253066 /nfs/dbraw/zinc/25/30/66/184253066.db2.gz NUQBWJLFQMMIFN-UHFFFAOYSA-N 0 0 308.562 4.766 10 30 DJEERN N#Cc1cc(O)cc(-c2ccccc2OCc2ccccc2)c1 ZINC000065341692 184325190 /nfs/dbraw/zinc/32/51/90/184325190.db2.gz BGEWFSKZWSKSSN-UHFFFAOYSA-N 0 0 301.345 4.510 10 30 DJEERN N#Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1O ZINC000065341696 184325457 /nfs/dbraw/zinc/32/54/57/184325457.db2.gz MNEUARMNPRQUTF-UHFFFAOYSA-N 0 0 301.345 4.510 10 30 DJEERN N#Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1O ZINC000065341697 184325509 /nfs/dbraw/zinc/32/55/09/184325509.db2.gz FKKQQTFBBCXBFZ-UHFFFAOYSA-N 0 0 301.345 4.510 10 30 DJEERN N#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1Cl ZINC000061855505 333432647 /nfs/dbraw/zinc/43/26/47/333432647.db2.gz YLXJJRZQQKQZIJ-UHFFFAOYSA-N 0 0 309.108 4.566 10 30 DJEERN Cc1nc([C@@H](C)Nc2ccc(C#N)c(C(F)(F)F)c2)cs1 ZINC000067372542 333447846 /nfs/dbraw/zinc/44/78/46/333447846.db2.gz CFUTVOSSLNVGLN-MRVPVSSYSA-N 0 0 311.332 4.515 10 30 DJEERN C=CCOc1ccc(C[NH2+][C@H](C)c2ccc(C)o2)cc1Cl ZINC000066970224 335143995 /nfs/dbraw/zinc/14/39/95/335143995.db2.gz NPVKVLMMNCRPCZ-CYBMUJFWSA-N 0 0 305.805 4.657 10 30 DJEERN Cc1cc([C@H](C)NC(=O)C[C@H]2CCCCC(=O)N2)c(C)s1 ZINC000328803369 334758359 /nfs/dbraw/zinc/75/83/59/334758359.db2.gz LGPBYQRAJCOYIH-WCQYABFASA-N 0 0 308.447 4.672 10 30 DJEERN N#Cc1ccc(Cl)cc1N[C@H]1CCC[C@H](C(F)(F)F)C1 ZINC000096470570 335816445 /nfs/dbraw/zinc/81/64/45/335816445.db2.gz HXPLLFSWVJTLAD-JQWIXIFHSA-N 0 0 302.727 4.745 10 30 DJEERN C[C@@H]1C[C@H](C(=O)Nc2ccc3c(c2)C(=O)NC3)CC(C)(C)C1 ZINC000329382669 335970141 /nfs/dbraw/zinc/97/01/41/335970141.db2.gz ONIWRMPLVMLKPA-YPMHNXCESA-N 0 0 300.402 4.555 10 30 DJEERN O=C(C[C@@H]1CCCCNC1=O)NC1CCC2(CCCCC2)CC1 ZINC000329523552 335989114 /nfs/dbraw/zinc/98/91/14/335989114.db2.gz RRWVKINVTDWJFV-HNNXBMFYSA-N 0 0 320.477 4.983 10 30 DJEERN CC1(C)C[C@H](NC(=O)C[C@H]2CCCCNC2=O)c2ccccc21 ZINC000329554224 335993290 /nfs/dbraw/zinc/99/32/90/335993290.db2.gz PZFDTWLIEAFGJJ-CJNGLKHVSA-N 0 0 314.429 4.512 10 30 DJEERN O=C(C[C@@H]1CCCCNC1=O)N[C@@H]1CCCCC12CCCC2 ZINC000329634791 336020638 /nfs/dbraw/zinc/02/06/38/336020638.db2.gz UCLGNLYGPCBTHS-LSDHHAIUSA-N 0 0 306.450 4.593 10 30 DJEERN Cc1nc([C@@H](C)NC(=O)c2scnc2C2CCCC2)cs1 ZINC000329772115 336080418 /nfs/dbraw/zinc/08/04/18/336080418.db2.gz HEXXWGZTIHZEMR-SECBINFHSA-N 0 0 321.471 4.631 10 30 DJEERN C[C@@H]1CC[C@H](NC(=O)[C@@H]2CCC(=O)c3cccn32)c2ccccc21 ZINC000329883821 336092069 /nfs/dbraw/zinc/09/20/69/336092069.db2.gz ROHDQCRSVXQRQE-SKDZVZGDSA-N 0 0 322.408 4.601 10 30 DJEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1C[C@@H]1c1cccc2ccccc21 ZINC000330054252 336109605 /nfs/dbraw/zinc/10/96/05/336109605.db2.gz RSFPZEBWQAGDEI-PIKADFDJSA-N 0 0 304.393 4.592 10 30 DJEERN O=C(Nc1ccccc1NC1CCCC1)[C@H](O)C1CCCCC1 ZINC000330071616 336111226 /nfs/dbraw/zinc/11/12/26/336111226.db2.gz YGTVDZYMEWPNTB-GOSISDBHSA-N 0 0 316.445 4.570 10 30 DJEERN Cc1nc([C@H](C)NC(=O)Nc2ccc(C3CCC3)cc2)cs1 ZINC000330209959 336124500 /nfs/dbraw/zinc/12/45/00/336124500.db2.gz HZMVAOBNEOFSSF-NSHDSACASA-N 0 0 315.442 4.806 10 30 DJEERN N#Cc1cc(N[C@H]2CCC[C@H](C(F)(F)F)C2)c2ccccc2n1 ZINC000301526957 336312600 /nfs/dbraw/zinc/31/26/00/336312600.db2.gz NVKLEEWVEUIQSF-RYUDHWBXSA-N 0 0 319.330 4.639 10 30 DJEERN CC(C)(C)[C@@H](Nc1snc(Cl)c1C#N)c1cccs1 ZINC000301963935 336340191 /nfs/dbraw/zinc/34/01/91/336340191.db2.gz SNBMPBYYZSNHJC-JTQLQIEISA-N 0 0 311.863 4.929 10 30 DJEERN Cc1ccc([C@H]2CCCCN2C(=O)Nc2cccc(C#N)c2C)o1 ZINC000187617597 337267600 /nfs/dbraw/zinc/26/76/00/337267600.db2.gz FOCJSWXOESZGID-QGZVFWFLSA-N 0 0 323.396 4.527 10 30 DJEERN CCCC[C@H](O)C#CCCCCCCCCCCC(=O)OC ZINC000584617720 337373142 /nfs/dbraw/zinc/37/31/42/337373142.db2.gz LJXZVCHEBRTOQA-SFHVURJKSA-N 0 0 310.478 4.615 10 30 DJEERN N#C[C@H](C=O)c1ccc(Sc2ccc3ccccc3c2)cc1 ZINC000584594606 337373866 /nfs/dbraw/zinc/37/38/66/337373866.db2.gz NADHZJJJJMQFIK-QGZVFWFLSA-N 0 0 303.386 4.797 10 30 DJEERN N#Cc1cc2c(Cl)cc(C(F)(F)F)nc2c2ccccc12 ZINC000584597421 337374350 /nfs/dbraw/zinc/37/43/50/337374350.db2.gz FMFZCOITYDTFHM-UHFFFAOYSA-N 0 0 306.674 4.932 10 30 DJEERN CN(C)/C=N/c1oc(-c2ccccc2)c(-c2ccccc2)c1C#N ZINC000584655657 337377825 /nfs/dbraw/zinc/37/78/25/337377825.db2.gz QEFQWNYIFXKDEP-HYARGMPZSA-N 0 0 315.376 4.707 10 30 DJEERN C[C@H](NCc1ccc(Cl)cc1C#N)c1cccc(Cl)c1 ZINC000187401222 340519707 /nfs/dbraw/zinc/51/97/07/340519707.db2.gz WIHMSGDWGYACBT-NSHDSACASA-N 0 0 305.208 4.716 10 30 DJEERN CCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CCCC(=O)O1 ZINC000085924841 520026335 /nfs/dbraw/zinc/02/63/35/520026335.db2.gz SPOXUSGCKOQPRB-IAGOWNOFSA-N 0 0 312.450 4.545 10 30 DJEERN Fc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1 ZINC000004921574 526381714 /nfs/dbraw/zinc/38/17/14/526381714.db2.gz GALQHQGNSSZSIW-PXLXIMEGSA-N 0 0 304.368 4.866 10 30 DJEERN CCOc1ccc(/C=N/c2cccc(C(F)(F)F)c2)c(O)c1 ZINC000000240821 563232857 /nfs/dbraw/zinc/23/28/57/563232857.db2.gz IKQZMYPGICDCQZ-KEBDBYFISA-N 0 0 309.287 4.560 10 30 DJEERN CCCCCCCCCCCC[C@H](OC(=O)OC)C(=O)OC ZINC000072400034 191151194 /nfs/dbraw/zinc/15/11/94/191151194.db2.gz DTWWGJKQJNDYGT-HNNXBMFYSA-N 0 0 316.438 4.622 10 30 in-vitro DJEERN C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@H]21 ZINC000004199000 181084664 /nfs/dbraw/zinc/08/46/64/181084664.db2.gz WCTDTSOGXGUCRV-XODKDNOYSA-N 0 0 310.437 4.677 10 30 DJEERN CC(N=Nc1ccccc1[N+](=O)[O-])c1ccc(C(C)(C)C)cc1 ZINC000005505520 181250310 /nfs/dbraw/zinc/25/03/10/181250310.db2.gz PLCRXHWEBVSHTR-CPNJWEJPSA-N 0 0 311.385 4.728 10 30 DJEERN O=C1N=C(Nc2ccccc2)C(=Cc2ccccc2Cl)S1 ZINC000005772530 181282255 /nfs/dbraw/zinc/28/22/55/181282255.db2.gz PVYFVHWPGILIAP-UVTDQMKNSA-N 0 0 314.797 4.868 10 30 DJEERN O=C(/C=C/c1ccc(/N=C/c2ccc[nH]2)cc1)c1ccccc1 ZINC000006279915 181325980 /nfs/dbraw/zinc/32/59/80/181325980.db2.gz WGZSEQLRQZSNMH-IYDFJQPQSA-N 0 0 300.361 4.661 10 30 DJEERN N#Cc1c(NC(=O)Nc2ccccc2)sc2c1CCCCC2 ZINC000006339789 181332203 /nfs/dbraw/zinc/33/22/03/181332203.db2.gz WUEIBLSRSQQVMC-UHFFFAOYSA-N 0 0 311.410 4.533 10 30 DJEERN Cc1cc(CN=Nc2ccccn2)c(C)n1-c1ccc(C)c(C)c1 ZINC000006421511 181339928 /nfs/dbraw/zinc/33/99/28/181339928.db2.gz NYTCDERBVLXNIS-LPYMAVHISA-N 0 0 318.424 4.552 10 30 DJEERN C=CCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1)N2 ZINC000013637690 181871439 /nfs/dbraw/zinc/87/14/39/181871439.db2.gz ZZMBYCWVCMLZTB-LQWHRVPQSA-N 0 0 319.404 4.784 10 30 DJEERN C#Cc1cccc(N[C@H](C)c2ccccc2Br)c1 ZINC000019876902 182160286 /nfs/dbraw/zinc/16/02/86/182160286.db2.gz HJKWUDISAPILOD-GFCCVEGCSA-N 0 0 300.199 4.604 10 30 DJEERN CC[C@H](Nc1ccc(C#N)cc1)c1ccc(Br)cc1 ZINC000019951330 182169297 /nfs/dbraw/zinc/16/92/97/182169297.db2.gz WKNSCONLBNBWIB-INIZCTEOSA-N 0 0 315.214 4.884 10 30 DJEERN N#Cc1ccc(NCc2ccc(SC(F)(F)F)cc2)cc1 ZINC000019997549 182175902 /nfs/dbraw/zinc/17/59/02/182175902.db2.gz SJCZDJBRCXVKEX-UHFFFAOYSA-N 0 0 308.328 4.782 10 30 DJEERN N#Cc1ccc(Oc2ccc(Br)cc2Cl)cc1 ZINC000020362100 182211878 /nfs/dbraw/zinc/21/18/78/182211878.db2.gz GZQSWNIFBDUSIK-UHFFFAOYSA-N 0 0 308.562 4.766 10 30 DJEERN N#C[C@@H](Nc1ccccc1Br)c1ccc(Cl)cc1 ZINC000037938447 182940422 /nfs/dbraw/zinc/94/04/22/182940422.db2.gz IORYDNOTSKSPFA-CQSZACIVSA-N 0 0 321.605 4.779 10 30 DJEERN Cc1ccc([C@@H](C#N)Nc2cccc(Br)c2)cc1C ZINC000037937632 182940502 /nfs/dbraw/zinc/94/05/02/182940502.db2.gz FYTPNAIZHFOTHZ-MRXNPFEDSA-N 0 0 315.214 4.743 10 30 DJEERN C=C(C)Cn1c(COc2ccccc2Cl)nc2ccccc21 ZINC000040232827 183048684 /nfs/dbraw/zinc/04/86/84/183048684.db2.gz YQYUEEZEWXMHFH-UHFFFAOYSA-N 0 0 312.800 4.845 10 30 DJEERN N#Cc1cc2c(Cl)c(-c3ccccc3)c(=O)[nH]c2cc1Cl ZINC000040567635 183104049 /nfs/dbraw/zinc/10/40/49/183104049.db2.gz ZGQFRCBFKHHJTG-UHFFFAOYSA-N 0 0 315.159 4.786 10 30 DJEERN CCC1(CC)CSC(Nc2cc(Cl)cc(Cl)c2)=N1 ZINC000053045750 183884342 /nfs/dbraw/zinc/88/43/42/183884342.db2.gz MJFFHMVOENNPFY-UHFFFAOYSA-N 0 0 303.258 4.876 10 30 DJEERN N#Cc1cc(C(F)(F)F)ccc1NCCCCC(F)(F)F ZINC000125842713 331992111 /nfs/dbraw/zinc/99/21/11/331992111.db2.gz ZRIAEXWGHKEYNT-UHFFFAOYSA-N 0 0 310.241 4.722 10 30 DJEERN C[C@H](Nc1cccc(F)c1C#N)c1cccc(Br)c1 ZINC000026709886 333402003 /nfs/dbraw/zinc/40/20/03/333402003.db2.gz KKUGJSWXTQUCLR-JTQLQIEISA-N 0 0 319.177 4.633 10 30 DJEERN O=C(C[C@@H]1CCCCC(=O)N1)N[C@@H]1CCc2cc(Cl)ccc21 ZINC000328683608 334748686 /nfs/dbraw/zinc/74/86/86/334748686.db2.gz WHANAZMFKWQNOP-DZGCQCFKSA-N 0 0 320.820 4.573 10 30 DJEERN C[C@H](CC1CCCCC1)C(=O)N[C@H]1CCC(=O)NC12CCC2 ZINC000328759608 334752358 /nfs/dbraw/zinc/75/23/58/334752358.db2.gz WWGRSFNWPJRNQY-HIFRSBDPSA-N 0 0 306.450 4.591 10 30 DJEERN NC(=O)[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C2CCCCC2)C1 ZINC000329362717 335968061 /nfs/dbraw/zinc/96/80/61/335968061.db2.gz ZBVFRVSFMMBFFQ-UGUYLWEFSA-N 0 0 306.450 4.501 10 30 DJEERN CC1(C)C[C@@H](NC(=O)c2ccnc(C3CC3)c2)c2ccccc2O1 ZINC000329631096 336020220 /nfs/dbraw/zinc/02/02/20/336020220.db2.gz IERGGTVZPGIJHH-QGZVFWFLSA-N 0 0 322.408 4.566 10 30 DJEERN N#Cc1cnc2ccccc2c1N[C@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000301517462 336311886 /nfs/dbraw/zinc/31/18/86/336311886.db2.gz KCLSDNDNWCUQPT-OLZOCXBDSA-N 0 0 319.330 4.639 10 30 DJEERN N#Cc1cc(N[C@@H]2CCC[C@H](C(F)(F)F)C2)c2ccccc2n1 ZINC000301526955 336312582 /nfs/dbraw/zinc/31/25/82/336312582.db2.gz NVKLEEWVEUIQSF-NWDGAFQWSA-N 0 0 319.330 4.639 10 30 DJEERN C=CCC[C@H](Nc1cc(-c2nc(C)no2)ccn1)c1ccccc1 ZINC000301750859 336327653 /nfs/dbraw/zinc/32/76/53/336327653.db2.gz AREUAKXUUNLJCX-KRWDZBQOSA-N 0 0 320.396 4.559 10 30 DJEERN CCc1sc([C@H](C)Nc2snc(Cl)c2C#N)cc1C ZINC000301774523 336328899 /nfs/dbraw/zinc/32/88/99/336328899.db2.gz NAEGSXKSTFOYFD-QMMMGPOBSA-N 0 0 311.863 4.774 10 30 DJEERN Cc1ccc([C@@H]2C[C@@H](C)CCN2c2snc(Cl)c2C#N)o1 ZINC000301957760 336339974 /nfs/dbraw/zinc/33/99/74/336339974.db2.gz NTJSTDNRNIFWGS-CABZTGNLSA-N 0 0 321.833 4.547 10 30 DJEERN CC(=O)c1ccc(C#N)c(N[C@@H]2CCc3cc(Cl)ccc32)c1 ZINC000302105703 336348728 /nfs/dbraw/zinc/34/87/28/336348728.db2.gz NLYWYZWLNVIOKJ-QGZVFWFLSA-N 0 0 310.784 4.514 10 30 DJEERN N#Cc1ccc(Oc2c[nH]nc2-c2cccc(F)c2Cl)cc1 ZINC000584598944 337370557 /nfs/dbraw/zinc/37/05/57/337370557.db2.gz BYLIQBVGUWWIFK-UHFFFAOYSA-N 0 0 313.719 4.533 10 30 DJEERN CC[C@H](C)C[C@@H](C)CCCOS(=O)(=O)c1ccc(C)cc1 ZINC000584620295 337372640 /nfs/dbraw/zinc/37/26/40/337372640.db2.gz CFNMQCQXZDWJEV-HOCLYGCPSA-N 0 0 312.475 4.553 10 30 DJEERN CCCCCC/C=C/CCCCCCC[C@H]1OC[C@@H](CO)O1 ZINC000584615221 337372768 /nfs/dbraw/zinc/37/27/68/337372768.db2.gz SVTDBTSFBOAOCZ-ZSQQTYLHSA-N 0 0 312.494 4.978 10 30 DJEERN N#C[C@H](CC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000584594607 337373795 /nfs/dbraw/zinc/37/37/95/337373795.db2.gz NBTOKDWSHAIOIU-AWEZNQCLSA-N 0 0 303.283 4.586 10 30 DJEERN C/C(=N\N=C(c1ccccc1)c1ccccc1)C(F)(F)Cl ZINC000584627904 337376152 /nfs/dbraw/zinc/37/61/52/337376152.db2.gz QCOSOHWIJVZMBC-UDWIEESQSA-N 0 0 306.743 4.732 10 30 DJEERN O=C(C(=C1SCCS1)C(F)(F)F)c1ccccc1Cl ZINC000584658549 337378187 /nfs/dbraw/zinc/37/81/87/337378187.db2.gz DSVMKGJGVWCEJG-UHFFFAOYSA-N 0 0 324.776 4.777 10 30 DJEERN CCCCCCC[C@H](OC(C)=O)P(=O)(OCC)OCC ZINC000584650925 337380937 /nfs/dbraw/zinc/38/09/37/337380937.db2.gz WTHIIJDTOHVPLM-CQSZACIVSA-N 0 0 308.355 4.502 10 30 DJEERN C=C[C@@H](CC(=O)N1CC=C(c2cccs2)CC1)c1ccccc1 ZINC000135130998 337450844 /nfs/dbraw/zinc/45/08/44/337450844.db2.gz CWEVJCMQIYCSHX-INIZCTEOSA-N 0 0 323.461 4.724 10 30 DJEERN C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@@H]1CCc1ccoc1 ZINC000238781321 340528373 /nfs/dbraw/zinc/52/83/73/340528373.db2.gz FZOWADKCRJKMDU-ZRNYENFQSA-N 0 0 302.458 4.983 10 30 DJEERN C[C@@H](NCc1cccc(C#N)c1)c1c(Cl)ccc(F)c1Cl ZINC000037748738 340786481 /nfs/dbraw/zinc/78/64/81/340786481.db2.gz YAEBCPFJCOUZSC-SNVBAGLBSA-N 0 0 323.198 4.855 10 30 DJEERN CCCCCCCCCCCCNc1ncnc2nc[nH]c21 ZINC000006845408 520012132 /nfs/dbraw/zinc/01/21/32/520012132.db2.gz SBEOUENSMWBHFN-UHFFFAOYSA-N 0 0 303.454 4.686 10 30 DJEERN CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CCCC(=O)O1 ZINC000058632039 520025355 /nfs/dbraw/zinc/02/53/55/520025355.db2.gz SPOXUSGCKOQPRB-DLBZAZTESA-N 0 0 312.450 4.545 10 30 biogenic,in-vitro DJEERN Cc1ccc([C@@H]2CCCCN2C(=O)Nc2cc(C#N)ccc2C)o1 ZINC000158790140 525799253 /nfs/dbraw/zinc/79/92/53/525799253.db2.gz CVOBLHRQIYPDCG-KRWDZBQOSA-N 0 0 323.396 4.527 10 30 DJEERN C(=[NH+][N-]c1nc2ccccc2o1)c1ccc(-c2ccccc2)cc1 ZINC000004980043 563328125 /nfs/dbraw/zinc/32/81/25/563328125.db2.gz MBAIITUQYYRRTC-KGENOOAVSA-N 0 0 313.360 4.941 10 30 DJEERN Cc1c(C#N)c2cc(C(F)(F)F)ccc2n1-c1ccccc1 ZINC000090562594 185303585 /nfs/dbraw/zinc/30/35/85/185303585.db2.gz MLAGQFRRQBUVFN-UHFFFAOYSA-N 0 0 300.283 4.829 10 30 DJEERN COc1ccc2nc(F)c(C#N)c(-c3cccc(Cl)c3)c2c1 ZINC000149881415 186053469 /nfs/dbraw/zinc/05/34/69/186053469.db2.gz GXDFGFSPUZAFPP-UHFFFAOYSA-N 0 0 312.731 4.575 10 30 DJEERN CCCCCCCCCCCC[C@@H](OC(=O)OC)C(=O)OC ZINC000072400035 191150741 /nfs/dbraw/zinc/15/07/41/191150741.db2.gz DTWWGJKQJNDYGT-OAHLLOKOSA-N 0 0 316.438 4.622 10 30 in-vitro DJEERN CN(C)c1ccc(/N=C/C=C2\N(C)c3ccccc3C2(C)C)cc1 ZINC000005841969 181288136 /nfs/dbraw/zinc/28/81/36/181288136.db2.gz JWYJYJWDFHHNRC-UAKSEAGPSA-N 0 0 319.452 4.766 10 30 DJEERN C=C(C)COc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 ZINC000009813208 181641118 /nfs/dbraw/zinc/64/11/18/181641118.db2.gz DGRBYIDAFAFYPQ-UHFFFAOYSA-N 0 0 316.788 4.939 10 30 DJEERN CC[C@H](Nc1ccccc1C#N)c1ccc(Br)cc1 ZINC000019921691 182164205 /nfs/dbraw/zinc/16/42/05/182164205.db2.gz WFZWBTFIIVECOM-HNNXBMFYSA-N 0 0 315.214 4.884 10 30 DJEERN Cc1cc(Br)cc(C)c1NCc1cccc(C#N)c1 ZINC000020071041 182185516 /nfs/dbraw/zinc/18/55/16/182185516.db2.gz XCLMRQAYUNVNAR-UHFFFAOYSA-N 0 0 315.214 4.550 10 30 DJEERN Cc1ccc(C)n1-c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100133901 193795232 /nfs/dbraw/zinc/79/52/32/193795232.db2.gz KJKGVULYKUEDGX-DEDYPNTBSA-N 0 0 319.364 4.753 10 30 DJEERN Cc1ccc([C@@H](C#N)Nc2ccccc2Br)cc1C ZINC000037938578 182940596 /nfs/dbraw/zinc/94/05/96/182940596.db2.gz PMVYOYGFQPMXRX-MRXNPFEDSA-N 0 0 315.214 4.743 10 30 DJEERN CCN(c1ccc(/C=N\c2ccc(O)cc2)o1)c1ccccc1 ZINC000039126891 183014302 /nfs/dbraw/zinc/01/43/02/183014302.db2.gz XDNYZQQAOWTNHO-ZHZULCJRSA-N 0 0 306.365 4.894 10 30 DJEERN CC(C)=CCOc1ccc2c(c1)O/C(=C\c1ccc(C)cc1)C2=O ZINC000039754504 183021787 /nfs/dbraw/zinc/02/17/87/183021787.db2.gz COJHSSJRPDUNIM-NDENLUEZSA-N 0 0 320.388 4.956 10 30 DJEERN C=C(C)n1c2cc(C)c(C)cc2n(Cc2cc(C)ccc2C)c1=O ZINC000040311230 183053562 /nfs/dbraw/zinc/05/35/62/183053562.db2.gz YOMKJSVEJRLASL-UHFFFAOYSA-N 0 0 320.436 4.576 10 30 DJEERN C=C(C)CSc1ncnc2c1sc1nc(C)cc(C)c12 ZINC000040373662 183057221 /nfs/dbraw/zinc/05/72/21/183057221.db2.gz ICGVYQPUTPAOLH-UHFFFAOYSA-N 0 0 301.440 4.525 10 30 DJEERN Cc1cc([C@H](C#N)Nc2ccc(Br)cc2)c(C)s1 ZINC000049687517 183753999 /nfs/dbraw/zinc/75/39/99/183753999.db2.gz SAHKPDCVBMAYPA-AWEZNQCLSA-N 0 0 321.243 4.804 10 30 DJEERN N#Cc1ccc(-c2ccccc2OCc2ccccc2)cc1O ZINC000065341691 184325413 /nfs/dbraw/zinc/32/54/13/184325413.db2.gz LRMBSSZDTQZQOM-UHFFFAOYSA-N 0 0 301.345 4.510 10 30 DJEERN COc1ncc(C#N)c(-c2ccccc2)c1-c1ccc(C)cc1 ZINC000066088021 184388146 /nfs/dbraw/zinc/38/81/46/184388146.db2.gz WZLGGTDOCDONOF-UHFFFAOYSA-N 0 0 300.361 4.604 10 30 DJEERN Cc1cccc(-c2nc(C#N)c(N3CCCc4ccccc43)o2)c1 ZINC000006547369 134475769 /nfs/dbraw/zinc/47/57/69/134475769.db2.gz APVIXUUHAOIQPX-UHFFFAOYSA-N 0 0 315.376 4.606 10 30 DJEERN C=C(C)C[C@@H](C)C(=O)N1CCC[C@H](c2nc(C(C)C)cs2)C1 ZINC000185674140 335145106 /nfs/dbraw/zinc/14/51/06/335145106.db2.gz AMMXFTLRWRASNW-CABCVRRESA-N 0 0 320.502 4.575 10 30 DJEERN C[C@@H](Nc1ccc(F)cc1C#N)c1cccc(Br)c1 ZINC000070073270 334359298 /nfs/dbraw/zinc/35/92/98/334359298.db2.gz LEMMBODVKQGNBS-SNVBAGLBSA-N 0 0 319.177 4.633 10 30 DJEERN C[C@@H]([C@H](C)NC(=O)C[C@@H]1CCCCC(=O)N1)C1CCCCC1 ZINC000328640461 334745427 /nfs/dbraw/zinc/74/54/27/334745427.db2.gz FDGDRFBTSVHYOD-DZKIICNBSA-N 0 0 308.466 4.837 10 30 DJEERN C[C@@H]1C[C@H](C(=O)Nc2cccc3c2CNC3=O)CC(C)(C)C1 ZINC000329241826 335955036 /nfs/dbraw/zinc/95/50/36/335955036.db2.gz SAJOXKRBAFVBQM-NEPJUHHUSA-N 0 0 300.402 4.555 10 30 DJEERN O=C(C[C@@H]1CCCCNC1=O)N[C@H]1CCCCC12CCCC2 ZINC000329634790 336020713 /nfs/dbraw/zinc/02/07/13/336020713.db2.gz UCLGNLYGPCBTHS-GJZGRUSLSA-N 0 0 306.450 4.593 10 30 DJEERN CCC1CCC(c2noc(CCC(=O)NC3CCCC3)n2)CC1 ZINC000329703145 336060853 /nfs/dbraw/zinc/06/08/53/336060853.db2.gz IEWZPZYSQHGRKA-UHFFFAOYSA-N 0 0 319.449 4.585 10 30 DJEERN Cc1nc([C@H](C)NC(=O)c2scnc2C2CCCC2)cs1 ZINC000329772116 336080292 /nfs/dbraw/zinc/08/02/92/336080292.db2.gz HEXXWGZTIHZEMR-VIFPVBQESA-N 0 0 321.471 4.631 10 30 DJEERN Cc1cccnc1C(=O)N[C@@H]1CC2(CCCC2)Oc2ccccc21 ZINC000330082841 336112112 /nfs/dbraw/zinc/11/21/12/336112112.db2.gz BCBGLQKXIVFHDN-MRXNPFEDSA-N 0 0 322.408 4.531 10 30 DJEERN N#Cc1cc(N[C@H]2CCC[C@@H](C(F)(F)F)C2)c2ccccc2n1 ZINC000301526954 336312574 /nfs/dbraw/zinc/31/25/74/336312574.db2.gz NVKLEEWVEUIQSF-NEPJUHHUSA-N 0 0 319.330 4.639 10 30 DJEERN CC(C)c1nc([C@H](C)Nc2cc(Cl)ccc2C#N)cs1 ZINC000301601136 336317584 /nfs/dbraw/zinc/31/75/84/336317584.db2.gz ZLIIPTHODUSQRJ-JTQLQIEISA-N 0 0 305.834 4.965 10 30 DJEERN N#Cc1cc(Oc2c(F)cccc2F)nc2ccc(Cl)cc12 ZINC000301940520 336339102 /nfs/dbraw/zinc/33/91/02/336339102.db2.gz ZLPJDKLQJNVZGP-UHFFFAOYSA-N 0 0 316.694 4.830 10 30 DJEERN N#Cc1ccc(Oc2c[nH]nc2-c2cccc(Cl)c2F)cc1 ZINC000584599013 337370568 /nfs/dbraw/zinc/37/05/68/337370568.db2.gz GTXHNRYSVAFLFT-UHFFFAOYSA-N 0 0 313.719 4.533 10 30 DJEERN N#Cc1c(/C=C/c2ccc3ccccc3c2)cccc1[N+](=O)[O-] ZINC000584598839 337370653 /nfs/dbraw/zinc/37/06/53/337370653.db2.gz ZQAQZBHCEWKJIC-PKNBQFBNSA-N 0 0 300.317 4.790 10 30 DJEERN C=CC/C(Br)=C(/Br)c1ccccc1 ZINC000584611207 337372233 /nfs/dbraw/zinc/37/22/33/337372233.db2.gz YDFPMMXDJYJAFU-KHPPLWFESA-N 0 0 302.009 4.721 10 30 DJEERN CCCC[C@@H](O)C#CCCCCCCCCCCC(=O)OC ZINC000584617719 337373107 /nfs/dbraw/zinc/37/31/07/337373107.db2.gz LJXZVCHEBRTOQA-GOSISDBHSA-N 0 0 310.478 4.615 10 30 DJEERN N#Cc1ccc(OCCCCCc2ccccc2)c2ncccc12 ZINC000584639351 337379764 /nfs/dbraw/zinc/37/97/64/337379764.db2.gz SAYBNEVJQLKLFQ-UHFFFAOYSA-N 0 0 316.404 4.898 10 30 DJEERN C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@H](C)CCO ZINC000253390495 341455314 /nfs/dbraw/zinc/45/53/14/341455314.db2.gz ZORMCMFEBIUIRM-JQLJIJSLSA-N 0 0 308.506 4.555 10 30 DJEERN C[C@H]1CC[C@H](NC(=O)Nc2ccc(CC#N)cc2)c2ccccc21 ZINC000156250762 341618750 /nfs/dbraw/zinc/61/87/50/341618750.db2.gz RIJIMOMVAUMZLA-LIRRHRJNSA-N 0 0 319.408 4.513 10 30 DJEERN CCCCCCCCCC[C@@H](OC(C)=O)[C@@H]1CCCC(=O)O1 ZINC000085924836 520025855 /nfs/dbraw/zinc/02/58/55/520025855.db2.gz SPOXUSGCKOQPRB-SJORKVTESA-N 0 0 312.450 4.545 10 30 DJEERN Cn1cccc1/C=C\C(=O)c1ccccc1OCc1ccccc1 ZINC000033376554 527383343 /nfs/dbraw/zinc/38/33/43/527383343.db2.gz CAABSOSKAZBKFH-YPKPFQOOSA-N 0 0 317.388 4.500 10 30 DJEERN CCOc1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F ZINC000003171797 563323093 /nfs/dbraw/zinc/32/30/93/563323093.db2.gz MKCOWEHFGXGICY-UHFFFAOYSA-N 0 0 312.131 4.540 10 30 DJEERN CCN(CC#N)c1ccc(/C=N/c2ccc(SC)cc2)cc1 ZINC000027330913 563427847 /nfs/dbraw/zinc/42/78/47/563427847.db2.gz ZURYSDXEJOHHTM-XSFVSMFZSA-N 0 0 309.438 4.509 10 30 DJEERN CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)C1C(=O)C2=O ZINC000033495749 563592576 /nfs/dbraw/zinc/59/25/76/563592576.db2.gz XLUHSPYVUOVWRM-HXUWFJFHSA-N 0 0 314.425 4.992 10 30 biogenic,in-vitro DJEERN C#Cc1cc(C(F)(F)F)c(C(F)(F)F)cc1C(F)(F)F ZINC000104361034 563673130 /nfs/dbraw/zinc/67/31/30/563673130.db2.gz GUOTUAGRQOACJN-UHFFFAOYSA-N 0 0 306.127 4.724 10 30 DJEERN C/C=C1\C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000255275091 581091863 /nfs/dbraw/zinc/09/18/63/581091863.db2.gz WDXRGPWQVHZTQJ-PIVZYHKJSA-N 0 0 312.453 4.644 10 30 aggregator DJEERN Cc1cccc(NC=CC(=O)c2ccc(Br)cc2)c1 ZINC000103029580 185429925 /nfs/dbraw/zinc/42/99/25/185429925.db2.gz HXIBVCGADGKYTG-KTKRTIGZSA-N 0 0 316.198 4.566 10 30 DJEERN Cc1ccc(S(=O)(=O)OCC[C@H](C)CCCC(C)C)cc1 ZINC000034370025 290723751 /nfs/dbraw/zinc/72/37/51/290723751.db2.gz JDFINPCOQNLJJT-OAHLLOKOSA-N 0 0 312.475 4.553 10 30 biogenic DJEERN 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 ZINC000004692530 181137580 /nfs/dbraw/zinc/13/75/80/181137580.db2.gz SFXPZLCQRZASKK-FOUVRMTGSA-N 0 0 316.485 4.515 10 30 endogenous,in-man DJEERN Cc1cc2c(cc1C)C(=O)C(c1ccc(C(C)C)cc1)=CC2=O ZINC000005234500 181219005 /nfs/dbraw/zinc/21/90/05/181219005.db2.gz ONZDFGZVIDFMNV-UHFFFAOYSA-N 0 0 304.389 4.889 10 30 DJEERN O=C(C=CNc1ccc(F)cc1)c1cnc(-c2ccccc2)s1 ZINC000005516911 181252438 /nfs/dbraw/zinc/25/24/38/181252438.db2.gz YQMIJBXZBLHKCA-KHPPLWFESA-N 0 0 324.380 4.758 10 30 DJEERN Cc1nc(N=NCc2ccc(Cl)cc2Cl)sc1C ZINC000005533742 181254280 /nfs/dbraw/zinc/25/42/80/181254280.db2.gz XISIRDDPGVKZCY-UUASQNMZSA-N 0 0 300.214 4.513 10 30 DJEERN CC(N=Nc1c(Cl)cc(Cl)cc1Cl)c1ccncc1 ZINC000005621275 181264548 /nfs/dbraw/zinc/26/45/48/181264548.db2.gz OGMOKAVOORRFRO-QGMBQPNBSA-N 0 0 314.603 4.878 10 30 DJEERN CCN(CC)c1ccc(C=[NH+][N-]c2ccc(Cl)cc2)cc1 ZINC000006318338 181329944 /nfs/dbraw/zinc/32/99/44/181329944.db2.gz YXUWJVBQFYOBAM-CPNJWEJPSA-N 0 0 301.821 4.632 10 30 DJEERN N#Cc1c(Cl)nc(-c2ccc(Cl)cc2)c2c1CCCC2 ZINC000009280536 181611465 /nfs/dbraw/zinc/61/14/65/181611465.db2.gz IEXIANTVKAFXDZ-UHFFFAOYSA-N 0 0 303.192 4.806 10 30 DJEERN CCOc1ccc([C@@H]2Nc3c(C#N)cccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000014480519 181955612 /nfs/dbraw/zinc/95/56/12/181955612.db2.gz XSLSCCVPKRUVMV-BJLQDIEVSA-N 0 0 316.404 4.783 10 30 DJEERN Cc1ccc(N[C@H](C)c2ccc(C#N)cc2)c(Br)c1 ZINC000019901604 182162332 /nfs/dbraw/zinc/16/23/32/182162332.db2.gz VXCSSTQEARAPSF-GFCCVEGCSA-N 0 0 315.214 4.802 10 30 DJEERN CC[C@@H](Nc1ccc(C#N)cc1)c1ccc(Br)cc1 ZINC000019951326 182169696 /nfs/dbraw/zinc/16/96/96/182169696.db2.gz WKNSCONLBNBWIB-MRXNPFEDSA-N 0 0 315.214 4.884 10 30 DJEERN Cc1cc(Br)ccc1Nc1ccc(C#N)cc1F ZINC000036886475 182851823 /nfs/dbraw/zinc/85/18/23/182851823.db2.gz XUHICIROQCISBX-UHFFFAOYSA-N 0 0 305.150 4.512 10 30 DJEERN C#CCn1c2ccccc2nc1Cc1ccc(-c2ccccc2)cc1 ZINC000040210539 183045266 /nfs/dbraw/zinc/04/52/66/183045266.db2.gz QMGRVBRNGFVRHN-UHFFFAOYSA-N 0 0 322.411 4.927 10 30 DJEERN N#Cc1c(Cl)cccc1Oc1ccc([N+](=O)[O-])cc1Cl ZINC000048936335 332306090 /nfs/dbraw/zinc/30/60/90/332306090.db2.gz LOTRIHBLLPGBSZ-UHFFFAOYSA-N 0 0 309.108 4.566 10 30 DJEERN C=C(C)C[C@H](C)C(=O)N1CCC[C@@H](c2nc(C(C)C)cs2)C1 ZINC000185674084 335144808 /nfs/dbraw/zinc/14/48/08/335144808.db2.gz AMMXFTLRWRASNW-LSDHHAIUSA-N 0 0 320.502 4.575 10 30 DJEERN C[C@H](Nc1ccc(C#N)cc1F)c1ccccc1Br ZINC000110316094 333575235 /nfs/dbraw/zinc/57/52/35/333575235.db2.gz HRHYGMQNRKFJEK-JTQLQIEISA-N 0 0 319.177 4.633 10 30 DJEERN CCC(C)(C)C1CCC2(C[C@@H]2C(=O)N[C@H]2CCC(=O)NC2)CC1 ZINC000329030632 335934561 /nfs/dbraw/zinc/93/45/61/335934561.db2.gz AWHZZXPEYOHJDE-UARSRXHTSA-N 0 0 320.477 4.695 10 30 DJEERN C[C@@H]1CC[C@H](NC(=O)C[C@@H]2CCCCNC2=O)c2ccccc21 ZINC000329579808 335996833 /nfs/dbraw/zinc/99/68/33/335996833.db2.gz WRYSPCVYWHXBDK-KEYYUXOJSA-N 0 0 314.429 4.728 10 30 DJEERN C[C@@H]1CC[C@H](NC(=O)Cc2ccc3n[nH]cc3c2)c2ccccc21 ZINC000330021139 336106519 /nfs/dbraw/zinc/10/65/19/336106519.db2.gz XIGGQLPWUGWJFF-YJYMSZOUSA-N 0 0 319.408 4.701 10 30 DJEERN Cc1ccncc1C(=O)N[C@H]1CC2(CCCC2)Oc2ccccc21 ZINC000330154173 336118587 /nfs/dbraw/zinc/11/85/87/336118587.db2.gz NIVZDEHGZLDEGI-KRWDZBQOSA-N 0 0 322.408 4.531 10 30 DJEERN N#Cc1cnc2ccccc2c1N[C@@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000301517458 336311828 /nfs/dbraw/zinc/31/18/28/336311828.db2.gz KCLSDNDNWCUQPT-CHWSQXEVSA-N 0 0 319.330 4.639 10 30 DJEERN COCC[C@@H](Nc1cccc(F)c1C#N)c1ccc(Cl)cc1 ZINC000301636696 336319723 /nfs/dbraw/zinc/31/97/23/336319723.db2.gz LBNBFSUTQKPELQ-MRXNPFEDSA-N 0 0 318.779 4.540 10 30 DJEERN CC(=O)c1ccc(C#N)c(N[C@@H](C)c2ccc(F)c(Cl)c2)c1 ZINC000302128182 336349837 /nfs/dbraw/zinc/34/98/37/336349837.db2.gz XBWLVOIHELTATK-JTQLQIEISA-N 0 0 316.763 4.726 10 30 DJEERN C[C@]12CC[C@H]3[C@@H](CC[C@@]4(C)C[C@H](O)CC[C@H]34)[C@@H]1CC[C@H]2C#N ZINC000584601607 337370979 /nfs/dbraw/zinc/37/09/79/337370979.db2.gz CJFPTDAAXNVNFP-CLMHFKQQSA-N 0 0 301.474 4.530 10 30 DJEERN CCCCC[C@@H](O)C#CCCCCCCCCCC(=O)OC ZINC000584617737 337373145 /nfs/dbraw/zinc/37/31/45/337373145.db2.gz MRLLVBZJVRDFHM-GOSISDBHSA-N 0 0 310.478 4.615 10 30 DJEERN N#C[C@@H](CC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000584594610 337373802 /nfs/dbraw/zinc/37/38/02/337373802.db2.gz NBTOKDWSHAIOIU-CQSZACIVSA-N 0 0 303.283 4.586 10 30 DJEERN C=CC[C@@H](O)c1ccc2c3ccc(OCC)c(F)c3oc2c1F ZINC000584632091 337377128 /nfs/dbraw/zinc/37/71/28/337377128.db2.gz HDSXAACUAPBORX-CYBMUJFWSA-N 0 0 318.319 4.872 10 30 DJEERN C=CCC[C@@H](NC(=O)N1CCC[C@H]1c1ccco1)c1ccccc1 ZINC000160371956 338548260 /nfs/dbraw/zinc/54/82/60/338548260.db2.gz JRQKGWSXXRYLCZ-MSOLQXFVSA-N 0 0 324.424 4.834 10 30 DJEERN CC(C)CC(=O)Nc1cccc(/C=C\C(=O)c2ccccc2)c1 ZINC000004695732 519607737 /nfs/dbraw/zinc/60/77/37/519607737.db2.gz CAAHKHRGWWZUOE-QXMHVHEDSA-N 0 0 307.393 4.567 10 30 DJEERN N#Cc1cc(NCCCCC(F)(F)F)ccc1C(F)(F)F ZINC000130804777 526570195 /nfs/dbraw/zinc/57/01/95/526570195.db2.gz MOMIHCFTVWQHEZ-UHFFFAOYSA-N 0 0 310.241 4.722 10 30 DJEERN Clc1ccccc1CN=Nc1nc(-c2cccs2)cs1 ZINC000035340643 526987816 /nfs/dbraw/zinc/98/78/16/526987816.db2.gz LQAAOHKZXOMLFS-PXNMLYILSA-N 0 0 319.842 4.971 10 30 DJEERN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CCOC1=O ZINC000049112458 563811973 /nfs/dbraw/zinc/81/19/73/563811973.db2.gz HVTQZHAAIRBKHO-YSLAMIOMSA-N 0 0 300.442 4.825 10 30 biogenic,in-vitro DJEERN O=C1SC(SCc2ccccc2)=N/C1=C/c1ccccc1 ZINC000000467124 190614114 /nfs/dbraw/zinc/61/41/14/190614114.db2.gz FQXGNUDWMBVDCC-RVDMUPIBSA-N 0 0 311.431 4.590 10 30 DJEERN CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C ZINC000004097597 290937635 /nfs/dbraw/zinc/93/76/35/290937635.db2.gz OIPHBJBKSAKTTI-IVZWYUIFSA-N 0 0 301.474 4.791 10 30 biogenic,in-vitro DJEERN CCCCCCCn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000001972836 180903860 /nfs/dbraw/zinc/90/38/60/180903860.db2.gz YYNZCCWRPPLAQH-CYBMUJFWSA-N 0 0 318.486 4.553 10 30 DJEERN O=C(c1ccccc1)[C@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000003995648 181060567 /nfs/dbraw/zinc/06/05/67/181060567.db2.gz WCVMKDUZFGWJAF-NHCUHLMSSA-N 0 0 300.357 4.676 10 30 DJEERN CCn1c2ccccc2nc1/N=C(/C)c1cc(Cl)ccc1O ZINC000005072314 181201196 /nfs/dbraw/zinc/20/11/96/181201196.db2.gz GRMRHSYCHBRRNJ-ODLFYWEKSA-N 0 0 313.788 4.556 10 30 DJEERN CCCCC(=O)Nc1ccc2sc(N=NC(C)CC)nc2c1 ZINC000078397591 191856827 /nfs/dbraw/zinc/85/68/27/191856827.db2.gz ALJYNCXFNNDSSI-YBFXNURJSA-N 0 0 318.446 4.623 10 30 DJEERN C=CCONC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005170448 181213227 /nfs/dbraw/zinc/21/32/27/181213227.db2.gz OUWBNBJUVBXUML-UHFFFAOYSA-N 0 0 315.416 4.686 10 30 DJEERN CCOc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1OCC ZINC000005316933 181228840 /nfs/dbraw/zinc/22/88/40/181228840.db2.gz RLOZUZVRWONZDM-ZRDIBKRKSA-N 0 0 310.393 4.689 10 30 DJEERN Cc1nn(-c2ccccc2)c(Cl)c1C=NNc1ccc(C)cc1 ZINC000005339519 181231583 /nfs/dbraw/zinc/23/15/83/181231583.db2.gz QZEGSMHPYILWEN-UDWIEESQSA-N 0 0 324.815 4.589 10 30 DJEERN C=C(Br)Cn1c2ccccc2nc1CCCCC ZINC000005547682 181255925 /nfs/dbraw/zinc/25/59/25/181255925.db2.gz DYNRKWZBWUOARV-UHFFFAOYSA-N 0 0 307.235 4.678 10 30 DJEERN C/C(=N/NC(=S)Nc1ccccc1)c1ccc2ccccc2c1 ZINC000005816831 181286396 /nfs/dbraw/zinc/28/63/96/181286396.db2.gz WJRBQTIOMCBJEI-STZFKDTASA-N 0 0 319.433 4.550 10 30 DJEERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C#N ZINC000006067781 181310056 /nfs/dbraw/zinc/31/00/56/181310056.db2.gz DVTDUTYENPZLFP-YBXIWKLVSA-N 0 0 301.474 4.530 10 30 DJEERN C=C(C)COc1ccccc1C(=O)Nc1cccc(Cl)c1C ZINC000009877518 181644921 /nfs/dbraw/zinc/64/49/21/181644921.db2.gz ZGXQSQKEVGFQNS-UHFFFAOYSA-N 0 0 315.800 4.856 10 30 DJEERN N#C[C@H](Nc1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000037936069 182939871 /nfs/dbraw/zinc/93/98/71/182939871.db2.gz ZXTPHQAZMXJZQY-AWEZNQCLSA-N 0 0 321.605 4.779 10 30 DJEERN N#Cc1ccccc1Nc1ccnc2ccc(C(F)(F)F)cc21 ZINC000041054673 183158819 /nfs/dbraw/zinc/15/88/19/183158819.db2.gz FSAZLAFMJKQDKO-UHFFFAOYSA-N 0 0 313.282 4.869 10 30 DJEERN N#Cc1ccc(-c2cccc(OCc3ccccc3)c2)cc1O ZINC000065341694 184325379 /nfs/dbraw/zinc/32/53/79/184325379.db2.gz URALZISBVXDKDE-UHFFFAOYSA-N 0 0 301.345 4.510 10 30 DJEERN COc1cc([C@H](C)Nc2ccc(C#N)c(Cl)c2)ccc1F ZINC000212973248 331979296 /nfs/dbraw/zinc/97/92/96/331979296.db2.gz VLWQOORBHGIELY-JTQLQIEISA-N 0 0 304.752 4.532 10 30 DJEERN C[C@H](Nc1ccc(F)cc1C#N)c1cccc(Br)c1 ZINC000070073269 334359448 /nfs/dbraw/zinc/35/94/48/334359448.db2.gz LEMMBODVKQGNBS-JTQLQIEISA-N 0 0 319.177 4.633 10 30 DJEERN C[C@H]1C[C@@H](C(=O)Nc2cccc3c2CNC3=O)CC(C)(C)C1 ZINC000329241827 335954997 /nfs/dbraw/zinc/95/49/97/335954997.db2.gz SAJOXKRBAFVBQM-NWDGAFQWSA-N 0 0 300.402 4.555 10 30 DJEERN NC(=O)[C@@H]1CCC[C@@H](C(=O)NC[C@@H]2C[C@H]2C2CCCCC2)C1 ZINC000329362718 335968087 /nfs/dbraw/zinc/96/80/87/335968087.db2.gz ZBVFRVSFMMBFFQ-WCVJEAGWSA-N 0 0 306.450 4.501 10 30 DJEERN O=C(CCC1CCOCC1)Nc1ccccc1NC1CCCC1 ZINC000330060603 336110254 /nfs/dbraw/zinc/11/02/54/336110254.db2.gz MYCXYMZJYPNUFX-UHFFFAOYSA-N 0 0 316.445 4.836 10 30 DJEERN C[C@H](C(=O)Nc1ccccc1NC1CCCC1)C1CCOCC1 ZINC000330070885 336111293 /nfs/dbraw/zinc/11/12/93/336111293.db2.gz XMDIPHDMWNIJBH-AWEZNQCLSA-N 0 0 316.445 4.692 10 30 DJEERN Cc1nc([C@@H](C)NC(=O)Nc2ccc(C3CCC3)cc2)cs1 ZINC000330209958 336124599 /nfs/dbraw/zinc/12/45/99/336124599.db2.gz HZMVAOBNEOFSSF-LLVKDONJSA-N 0 0 315.442 4.806 10 30 DJEERN CC(C)c1nc([C@@H](C)Nc2c(Cl)cccc2C#N)cs1 ZINC000301541582 336313511 /nfs/dbraw/zinc/31/35/11/336313511.db2.gz CIRSPWYKOQAABV-SNVBAGLBSA-N 0 0 305.834 4.965 10 30 DJEERN COCC[C@H](Nc1ccc(F)cc1C#N)c1ccc(Cl)cc1 ZINC000301635820 336319745 /nfs/dbraw/zinc/31/97/45/336319745.db2.gz KVAZKPSOHWXCPX-KRWDZBQOSA-N 0 0 318.779 4.540 10 30 DJEERN N#CCC[C@H](Nc1ccnc2c(F)cc(F)cc12)c1ccccc1 ZINC000302526382 336360866 /nfs/dbraw/zinc/36/08/66/336360866.db2.gz OSRHYYNUCJJWMC-KRWDZBQOSA-N 0 0 323.346 4.970 10 30 DJEERN Cc1ccc([C@@H]2CCCCN2C(=O)Nc2cccc(C#N)c2C)o1 ZINC000187617581 337267638 /nfs/dbraw/zinc/26/76/38/337267638.db2.gz FOCJSWXOESZGID-KRWDZBQOSA-N 0 0 323.396 4.527 10 30 DJEERN N#Cc1c(CSc2ccc3ccccc3c2)cccc1[N+](=O)[O-] ZINC000584598631 337374613 /nfs/dbraw/zinc/37/46/13/337374613.db2.gz LTCYVMAXCNRWNP-UHFFFAOYSA-N 0 0 320.373 4.912 10 30 DJEERN CCc1c(O)ccc(CCCCCC=O)c1-c1ccc(O)cc1 ZINC000584652191 337380965 /nfs/dbraw/zinc/38/09/65/337380965.db2.gz CWGJOFSVHYOEBS-UHFFFAOYSA-N 0 0 312.409 4.629 10 30 DJEERN C/C(=N\S(=O)(=O)c1ccc(C(C)(C)C)cc1)C1CCCCC1 ZINC000584653066 337381150 /nfs/dbraw/zinc/38/11/50/337381150.db2.gz IJXRGUMCVDWRFE-XMHGGMMESA-N 0 0 321.486 4.714 10 30 DJEERN C[C@@H](NCc1ccc(C#N)cc1)c1c(Cl)ccc(F)c1Cl ZINC000037748301 340786432 /nfs/dbraw/zinc/78/64/32/340786432.db2.gz ZVRYVXRNFPSHHK-SNVBAGLBSA-N 0 0 323.198 4.855 10 30 DJEERN C[C@@H](Nc1cccc(C#N)c1)c1ccc(Br)s1 ZINC000038001754 518178551 /nfs/dbraw/zinc/17/85/51/518178551.db2.gz CZIRNLBTSPMPMP-SECBINFHSA-N 0 0 307.216 4.555 10 30 DJEERN N#Cc1c(Cl)n(Cc2ccccc2)c2cc(Cl)ccc12 ZINC000071466475 518196391 /nfs/dbraw/zinc/19/63/91/518196391.db2.gz CNSDWYJGLJZCJV-UHFFFAOYSA-N 0 0 301.176 4.868 10 30 DJEERN Cc1ccc(NC(=S)N=NC(C)c2cc3ccccc3o2)cc1 ZINC000013683993 518460161 /nfs/dbraw/zinc/46/01/61/518460161.db2.gz MAFXZTRBLKCZGV-DEDYPNTBSA-N 0 0 323.421 4.863 10 30 DJEERN C=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21 ZINC000033830960 519303103 /nfs/dbraw/zinc/30/31/03/519303103.db2.gz KARUSPOBGJZEMI-SSRYDLFMSA-N 0 0 304.474 4.681 10 30 biogenic DJEERN Cc1[nH]c2ccccc2c1/C=N/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003183574 563323203 /nfs/dbraw/zinc/32/32/03/563323203.db2.gz DYGUEFSLTOJOFK-GIJQJNRQSA-N 0 0 313.744 4.789 10 30 DJEERN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(Cl)n2)cc1 ZINC000083204560 185219028 /nfs/dbraw/zinc/21/90/28/185219028.db2.gz UHGVDTZAAZRFDA-UHFFFAOYSA-N 0 0 320.779 4.949 10 30 DJEERN N#Cc1c(Cl)cccc1Oc1cccc(Br)c1 ZINC000070153971 190863323 /nfs/dbraw/zinc/86/33/23/190863323.db2.gz JREXJQYOWDJMAI-UHFFFAOYSA-N 0 0 308.562 4.766 10 30 DJEERN COc1cc(C(=O)/C=C/c2ccc(Cl)cc2)cc(C)c1OC ZINC000005361961 181234566 /nfs/dbraw/zinc/23/45/66/181234566.db2.gz WBLVQDQBCIJSSQ-RMKNXTFCSA-N 0 0 316.784 4.562 10 30 DJEERN C=CCc1cccc(C=Nc2ccc3[nH]c(C(C)C)nc3c2)c1O ZINC000005911487 181295650 /nfs/dbraw/zinc/29/56/50/181295650.db2.gz IKTGFGAVZKFGBF-CIAFOILYSA-N 0 0 319.408 4.871 10 30 DJEERN CCN(CC)c1ccc(/N=C2\C=CC(=O)c3ccccc32)c(C)c1 ZINC000018045775 182090707 /nfs/dbraw/zinc/09/07/07/182090707.db2.gz BJKWNGBNEAYVDW-LSDHQDQOSA-N 0 0 318.420 4.715 10 30 DJEERN Cc1ccc(N[C@@H](C)c2ccc(C#N)cc2)c(Br)c1 ZINC000019901605 182162245 /nfs/dbraw/zinc/16/22/45/182162245.db2.gz VXCSSTQEARAPSF-LBPRGKRZSA-N 0 0 315.214 4.802 10 30 DJEERN N#CCCN(C(=O)c1cccc(Cl)c1Cl)c1ccccc1 ZINC000019983679 182173664 /nfs/dbraw/zinc/17/36/64/182173664.db2.gz DZCQYHBYZOCVIK-UHFFFAOYSA-N 0 0 319.191 4.554 10 30 DJEERN CC(C)(C)OC(=O)n1c2ccccc2cc1-c1ccc(C#N)cc1 ZINC000022001183 182303227 /nfs/dbraw/zinc/30/32/27/182303227.db2.gz SUJZQULQENLPPI-UHFFFAOYSA-N 0 0 318.376 4.963 10 30 DJEERN Cc1ccn2c(cc(-c3ccoc3)c2/N=C/c2ccncc2)c1 ZINC000100133759 193795447 /nfs/dbraw/zinc/79/54/47/193795447.db2.gz KJTCCBFTWQJYDE-CIAFOILYSA-N 0 0 301.349 4.653 10 30 DJEERN CCc1ccc([C@@H](C#N)Nc2cccc(Br)c2)cc1 ZINC000037937439 182939776 /nfs/dbraw/zinc/93/97/76/182939776.db2.gz AYWLUUIRVBFLPW-MRXNPFEDSA-N 0 0 315.214 4.688 10 30 DJEERN N#C[C@@H](Nc1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000037936275 182939976 /nfs/dbraw/zinc/93/99/76/182939976.db2.gz LCSPZDBHCNHHJJ-CQSZACIVSA-N 0 0 321.605 4.779 10 30 DJEERN C[C@@](C#N)(Nc1ccccc1Br)C1CCCCC1 ZINC000037938586 182940308 /nfs/dbraw/zinc/94/03/08/182940308.db2.gz PUVCRUNTJHSDDB-HNNXBMFYSA-N 0 0 307.235 4.724 10 30 DJEERN N#Cc1ccc(Nc2cc(N)ccc2Cl)cc1C(F)(F)F ZINC000038033828 182973762 /nfs/dbraw/zinc/97/37/62/182973762.db2.gz PUAXZUFHTNBABX-UHFFFAOYSA-N 0 0 311.694 4.556 10 30 DJEERN C=C(C)n1c2cc(C)c(C)cc2n(C/C=C/c2ccccc2)c1=O ZINC000040311328 183053413 /nfs/dbraw/zinc/05/34/13/183053413.db2.gz PSFSBAXRPNWOGS-DHZHZOJOSA-N 0 0 318.420 4.624 10 30 DJEERN O=C1c2ccccc2CC/C1=C/c1ccccc1Br ZINC000104376642 194002789 /nfs/dbraw/zinc/00/27/89/194002789.db2.gz JPTYKHNPHCMGTC-KAMYIIQDSA-N 0 0 313.194 4.662 10 30 DJEERN CCO[C@H]1C=Cc2ccccc2/C1=C\C(=O)c1ccc(F)cc1 ZINC000100364531 257232263 /nfs/dbraw/zinc/23/22/63/257232263.db2.gz HEEWJGQIEGCFBA-ZPBCLNFZSA-N 0 0 308.352 4.524 10 30 DJEERN C[C@@H]1CCC[C@@H](C)N(C(=O)Nc2ccc(C(C)(C)C#N)cc2)C1 ZINC000174904403 332869384 /nfs/dbraw/zinc/86/93/84/332869384.db2.gz KYXYWLFAJNSRTC-HUUCEWRRSA-N 0 0 313.445 4.530 10 30 DJEERN C=CCC(CC=C)C(=O)N1CCCC[C@H]1c1ccc(CC)o1 ZINC000150850266 332442108 /nfs/dbraw/zinc/44/21/08/332442108.db2.gz DEOJUKBSHDTGMN-KRWDZBQOSA-N 0 0 301.430 4.664 10 30 DJEERN CC(C)(C#N)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000025438140 333404796 /nfs/dbraw/zinc/40/47/96/333404796.db2.gz ICMNQZPWRSBYEE-UHFFFAOYSA-N 0 0 322.452 4.643 10 30 DJEERN C[C@H](NC(=O)C[C@@H]1CCCCC(=O)N1)[C@@H](C)C1CCCCC1 ZINC000328640463 334745398 /nfs/dbraw/zinc/74/53/98/334745398.db2.gz FDGDRFBTSVHYOD-YCPHGPKFSA-N 0 0 308.466 4.837 10 30 DJEERN C[C@@H]1C[C@H](CC(=O)N[C@H]2CCC(=O)NC23CCC3)CC(C)(C)C1 ZINC000328745218 334751237 /nfs/dbraw/zinc/75/12/37/334751237.db2.gz OHHAKKUCXWBDPA-KFWWJZLASA-N 0 0 320.477 4.837 10 30 DJEERN C[C@H](CC1CCCCC1)C(=O)N[C@@H]1CCC(=O)NC12CCC2 ZINC000328759609 334752374 /nfs/dbraw/zinc/75/23/74/334752374.db2.gz WWGRSFNWPJRNQY-UKRRQHHQSA-N 0 0 306.450 4.591 10 30 DJEERN CC1(C)CCc2ccccc2[C@@H]1NC(=O)c1ncoc1C1CC1 ZINC000328893466 334763849 /nfs/dbraw/zinc/76/38/49/334763849.db2.gz AFJOICWBPJGFHB-KRWDZBQOSA-N 0 0 310.397 4.570 10 30 DJEERN CC1(C)CCc2ccccc2[C@H]1NC(=O)c1ncoc1C1CC1 ZINC000328893467 334763852 /nfs/dbraw/zinc/76/38/52/334763852.db2.gz AFJOICWBPJGFHB-QGZVFWFLSA-N 0 0 310.397 4.570 10 30 DJEERN O=C(CCc1nc2ccccc2o1)NC1C2CC3CC(C2)CC1C3 ZINC000328948180 334766726 /nfs/dbraw/zinc/76/67/26/334766726.db2.gz MVYJXJUQEYKDNS-UHFFFAOYSA-N 0 0 324.424 4.542 10 30 DJEERN O=C(CC1(O)CCCCC1)Nc1ccccc1NC1CCCC1 ZINC000330065970 336110793 /nfs/dbraw/zinc/11/07/93/336110793.db2.gz SKORWFYTBLVYRP-UHFFFAOYSA-N 0 0 316.445 4.714 10 30 DJEERN N#Cc1cnc2ccccc2c1N[C@@H]1CCC[C@H](C(F)(F)F)C1 ZINC000301517464 336311908 /nfs/dbraw/zinc/31/19/08/336311908.db2.gz KCLSDNDNWCUQPT-QWHCGFSZSA-N 0 0 319.330 4.639 10 30 DJEERN CC(C)c1nc([C@H](C)Nc2ccc(Cl)cc2C#N)cs1 ZINC000301555774 336314681 /nfs/dbraw/zinc/31/46/81/336314681.db2.gz HHKPJGKKMRIEJK-JTQLQIEISA-N 0 0 305.834 4.965 10 30 DJEERN Cc1ccc([C@H]2C[C@@H](C)CCN2c2snc(Cl)c2C#N)o1 ZINC000301957761 336340008 /nfs/dbraw/zinc/34/00/08/336340008.db2.gz NTJSTDNRNIFWGS-JOYOIKCWSA-N 0 0 321.833 4.547 10 30 DJEERN CC(=O)c1ccc(C#N)c(N[C@H]2CCc3cc(Cl)ccc32)c1 ZINC000302105702 336348701 /nfs/dbraw/zinc/34/87/01/336348701.db2.gz NLYWYZWLNVIOKJ-KRWDZBQOSA-N 0 0 310.784 4.514 10 30 DJEERN CCCCC[C@H](O)C#CCCCCCCCCCC(=O)OC ZINC000584617738 337373049 /nfs/dbraw/zinc/37/30/49/337373049.db2.gz MRLLVBZJVRDFHM-SFHVURJKSA-N 0 0 310.478 4.615 10 30 DJEERN C=CCCC[C@H](CCCc1ccc(C(=O)OCC)cc1)C(C)=O ZINC000584598163 337374540 /nfs/dbraw/zinc/37/45/40/337374540.db2.gz JZBRFMCOVZVEMM-GOSISDBHSA-N 0 0 316.441 4.748 10 30 DJEERN C=CCCOc1ccc2c3ccc([C@H](C)O)c(F)c3oc2c1F ZINC000584632174 337377167 /nfs/dbraw/zinc/37/71/67/337377167.db2.gz LUAUIGOFAZOXIP-JTQLQIEISA-N 0 0 318.319 4.872 10 30 DJEERN CNc1ccccc1-c1cnc2c(c(C#N)cn2C(C)(C)C)c1C ZINC000584662389 337378475 /nfs/dbraw/zinc/37/84/75/337378475.db2.gz YNCYYBVLLIVIQE-UHFFFAOYSA-N 0 0 318.424 4.680 10 30 DJEERN C[C@@H](Nc1cccc(F)c1C#N)c1ccccc1Br ZINC000035149475 337741336 /nfs/dbraw/zinc/74/13/36/337741336.db2.gz RLNWHPFLYFFQLG-SNVBAGLBSA-N 0 0 319.177 4.633 10 30 DJEERN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC(=O)c1ccc(Cl)cc1)C2 ZINC000001324253 563281683 /nfs/dbraw/zinc/28/16/83/563281683.db2.gz PBEOZGGWPVOXQV-UJINQUNPSA-N 0 0 305.805 4.699 10 30 DJEERN C=CC[NH2+]Cc1c(C)n(Cc2ccccc2Cl)c2ccccc12 ZINC000010315588 563836793 /nfs/dbraw/zinc/83/67/93/563836793.db2.gz MCVWJNUNKLAEEN-UHFFFAOYSA-N 0 0 324.855 4.927 10 30 DJEERN CC(C)(C#N)c1ccc(NC(=O)c2cccn2C2CCCC2)cc1 ZINC000180305944 334946133 /nfs/dbraw/zinc/94/61/33/334946133.db2.gz LWXPIJZLJBJLJG-UHFFFAOYSA-N 0 0 321.424 4.657 10 30 DJEERN CC(=NNc1ccc(Cl)c(Cl)c1)c1ccc(C#N)cc1 ZINC000004924554 181173806 /nfs/dbraw/zinc/17/38/06/181173806.db2.gz DAXAHRTYMWXTLK-VXLYETTFSA-N 0 0 304.180 4.701 10 30 DJEERN CCCOc1ccc(C(=O)/C=C/c2ccco2)cc1OCCC ZINC000005313478 181228776 /nfs/dbraw/zinc/22/87/76/181228776.db2.gz GXLPBINIVXTTHE-CMDGGOBGSA-N 0 0 314.381 4.753 10 30 DJEERN CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1OCC ZINC000005316940 181229092 /nfs/dbraw/zinc/22/90/92/181229092.db2.gz LHBDJHWFQDPUEC-YRNVUSSQSA-N 0 0 314.356 4.519 10 30 DJEERN Cc1cc(C)c(CN=Nc2cc(Cl)cc(Cl)n2)c(C)c1 ZINC000006255198 181323515 /nfs/dbraw/zinc/32/35/15/181323515.db2.gz WPBCQGHFCLGQFL-QGMBQPNBSA-N 0 0 308.212 4.760 10 30 DJEERN Cc1ccc(-c2nc3ccccc3[nH]2)cc1/N=C/c1ccc[nH]1 ZINC000006480164 181344071 /nfs/dbraw/zinc/34/40/71/181344071.db2.gz CVWMDDLVDURFHM-CIAFOILYSA-N 0 0 300.365 4.617 10 30 DJEERN C=CCOc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000009815303 181641623 /nfs/dbraw/zinc/64/16/23/181641623.db2.gz WRZAUVMPLMAASC-UHFFFAOYSA-N 0 0 309.409 4.801 10 30 DJEERN Clc1ccccc1CN=Nc1nc(-c2ccccc2)cs1 ZINC000012367467 181752129 /nfs/dbraw/zinc/75/21/29/181752129.db2.gz UZAXZVMOHUSLBC-ZDLGFXPLSA-N 0 0 313.813 4.910 10 30 DJEERN C[C@H](Nc1ccc(Br)cc1F)c1ccc(C#N)cc1 ZINC000019907985 182163040 /nfs/dbraw/zinc/16/30/40/182163040.db2.gz ILCPCFOBXRNIOP-JTQLQIEISA-N 0 0 319.177 4.633 10 30 DJEERN C/C(CCc1ccc(OCc2ccc(Cl)cc2)cc1)=N\O ZINC000021812313 182292231 /nfs/dbraw/zinc/29/22/31/182292231.db2.gz KHOLMPZQTNCROS-CPNJWEJPSA-N 0 0 303.789 4.702 10 30 DJEERN C=CCN(C)C(=O)c1sc2ccc3ccccc3c2c1Cl ZINC000022663827 182330668 /nfs/dbraw/zinc/33/06/68/182330668.db2.gz ZOOJMCOTAYAFPW-UHFFFAOYSA-N 0 0 315.825 4.966 10 30 DJEERN Cc1ccccc1NC=CC(=O)c1ccc(Br)cc1 ZINC000101642598 193831366 /nfs/dbraw/zinc/83/13/66/193831366.db2.gz GEKNLHOMFYYKLA-KHPPLWFESA-N 0 0 316.198 4.566 10 30 DJEERN N#C[C@H](Nc1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000037936065 182939928 /nfs/dbraw/zinc/93/99/28/182939928.db2.gz AHKKOANXZXNLDI-AWEZNQCLSA-N 0 0 321.605 4.779 10 30 DJEERN O=C1CCCCC1=CNc1ccc(NC=C2CCCCC2=O)cc1 ZINC000103772450 193959132 /nfs/dbraw/zinc/95/91/32/193959132.db2.gz GLSMCQDGRNQJPD-VMNXYWKNSA-N 0 0 324.424 4.564 10 30 DJEERN COc1ccccc1C#Cc1ccccc1OCc1ccccc1 ZINC000059099138 184134469 /nfs/dbraw/zinc/13/44/69/184134469.db2.gz KWMDYZVXGGKWJV-UHFFFAOYSA-N 0 0 314.384 4.674 10 30 DJEERN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C=O)[C@H]1CC/C(C)=C/CO ZINC000031155745 256531832 /nfs/dbraw/zinc/53/18/32/256531832.db2.gz FSLWKIHHQUNBQK-AKZLODSSSA-N 0 0 304.474 4.683 10 30 biogenic DJEERN C=C[C@@](C)(CC)C(=O)N1CCC[C@H](c2nc(C(C)C)cs2)C1 ZINC000188453435 331628236 /nfs/dbraw/zinc/62/82/36/331628236.db2.gz VSCQDTJAEBWQCH-KSSFIOAISA-N 0 0 320.502 4.575 10 30 DJEERN C=CCC(CC=C)C(=O)N1CCCC[C@@H]1c1ccc(CC)o1 ZINC000150850285 332442139 /nfs/dbraw/zinc/44/21/39/332442139.db2.gz DEOJUKBSHDTGMN-QGZVFWFLSA-N 0 0 301.430 4.664 10 30 DJEERN CC(C)CC1(CNC(=O)C[C@H]2CCCCC(=O)N2)CCCC1 ZINC000328642535 334745416 /nfs/dbraw/zinc/74/54/16/334745416.db2.gz FZIIHYFYELBBJK-OAHLLOKOSA-N 0 0 308.466 4.839 10 30 DJEERN O=C(C[C@@H]1CCCCC(=O)N1)N[C@@H](c1ccccc1)C1CCC1 ZINC000328687821 334748965 /nfs/dbraw/zinc/74/89/65/334748965.db2.gz ZIUYDQXYIOVZJZ-LPHOPBHVSA-N 0 0 314.429 4.774 10 30 DJEERN CC(C)c1nc([C@@H](C)Nc2cc(Cl)ccc2C#N)cs1 ZINC000301601137 336317616 /nfs/dbraw/zinc/31/76/16/336317616.db2.gz ZLIIPTHODUSQRJ-SNVBAGLBSA-N 0 0 305.834 4.965 10 30 DJEERN C=CCC[C@@H](Nc1cc(-c2nc(C)no2)ccn1)c1ccccc1 ZINC000301750860 336327670 /nfs/dbraw/zinc/32/76/70/336327670.db2.gz AREUAKXUUNLJCX-QGZVFWFLSA-N 0 0 320.396 4.559 10 30 DJEERN Cc1ccc([C@H]2C[C@H](C)CCN2c2snc(Cl)c2C#N)o1 ZINC000301957759 336340018 /nfs/dbraw/zinc/34/00/18/336340018.db2.gz NTJSTDNRNIFWGS-BXKDBHETSA-N 0 0 321.833 4.547 10 30 DJEERN N#Cc1c(/C=C\c2ccc3ccccc3c2)cccc1[N+](=O)[O-] ZINC000584598834 337370656 /nfs/dbraw/zinc/37/06/56/337370656.db2.gz ZQAQZBHCEWKJIC-LUAWRHEFSA-N 0 0 300.317 4.790 10 30 DJEERN CC(C)Oc1ccc(-c2ccc(Br)cc2)cc1C#N ZINC000584611609 337372157 /nfs/dbraw/zinc/37/21/57/337372157.db2.gz IYTFHIVMPGOKDG-UHFFFAOYSA-N 0 0 316.198 4.775 10 30 DJEERN C=CC/C(Br)=C(/Br)c1ccc(F)cc1 ZINC000584611162 337372184 /nfs/dbraw/zinc/37/21/84/337372184.db2.gz RNDGXLKFJURNCG-KHPPLWFESA-N 0 0 319.999 4.860 10 30 DJEERN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2C#N ZINC000584591680 337373487 /nfs/dbraw/zinc/37/34/87/337373487.db2.gz DVTDUTYENPZLFP-PEVIDRIHSA-N 0 0 301.474 4.530 10 30 DJEERN CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Cl)c1N ZINC000584592362 337373526 /nfs/dbraw/zinc/37/35/26/337373526.db2.gz BHBBDCWGTJHGCX-UHFFFAOYSA-N 0 0 323.639 4.774 10 30 DJEERN CC[C@H](c1ccc(OC)cc1)[C@@H](CC#N)c1ccc(OC)cc1 ZINC000584594426 337373794 /nfs/dbraw/zinc/37/37/94/337373794.db2.gz BKJCYSMODMTATM-UXHICEINSA-N 0 0 309.409 4.895 10 30 DJEERN CCCCCCCCCCCCCC#CCOS(C)(=O)=O ZINC000584626736 337376093 /nfs/dbraw/zinc/37/60/93/337376093.db2.gz ZTEUHCLJTINBLL-UHFFFAOYSA-N 0 0 316.507 4.667 10 30 DJEERN CCOC1=CC(=O)[C@H](c2ccc(Oc3ccccc3)cc2)CC1 ZINC000584662157 337378454 /nfs/dbraw/zinc/37/84/54/337378454.db2.gz XUQHSUMGGRNTFN-IBGZPJMESA-N 0 0 308.377 4.846 10 30 DJEERN CCCCCCCCCC/C=C/CCCOS(C)(=O)=O ZINC000584636495 337379221 /nfs/dbraw/zinc/37/92/21/337379221.db2.gz UWPPSKHTDQWBBP-OUKQBFOZSA-N 0 0 304.496 4.830 10 30 DJEERN C[C@H](NCc1cccc(C#N)c1)c1c(Cl)ccc(F)c1Cl ZINC000037748737 340786454 /nfs/dbraw/zinc/78/64/54/340786454.db2.gz YAEBCPFJCOUZSC-JTQLQIEISA-N 0 0 323.198 4.855 10 30 DJEERN CC(=NNc1ccc(Cl)c(Cl)c1)c1ccc(C#N)cc1 ZINC000033624813 518453700 /nfs/dbraw/zinc/45/37/00/518453700.db2.gz DAXAHRTYMWXTLK-GRSHGNNSSA-N 0 0 304.180 4.701 10 30 DJEERN CC(=NNc1nc2ccccc2[nH]1)c1ccc(C(C)(C)C)cc1 ZINC000035327965 518455052 /nfs/dbraw/zinc/45/50/52/518455052.db2.gz QQHZJVYLDHXECG-XKZIYDEJSA-N 0 0 306.413 4.697 10 30 DJEERN CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)C1C(=O)C2=O ZINC000095910595 560058577 /nfs/dbraw/zinc/05/85/77/560058577.db2.gz XLUHSPYVUOVWRM-FQEVSTJZSA-N 0 0 314.425 4.992 10 30 biogenic,in-vitro DJEERN Fc1c(F)c(F)c(/N=C/c2ccccc2Cl)c(F)c1F ZINC000003172580 563322859 /nfs/dbraw/zinc/32/28/59/563322859.db2.gz NEURVUJTALXUML-DENHBWNVSA-N 0 0 305.633 4.786 10 30 DJEERN N#Cc1ccc(-c2ccc(C(F)(F)Br)cc2)cc1 ZINC000584881868 563336425 /nfs/dbraw/zinc/33/64/25/563336425.db2.gz RZZVCNJCGMCTOD-UHFFFAOYSA-N 0 0 308.125 4.669 10 30 DJEERN N#Cc1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000000513773 180810409 /nfs/dbraw/zinc/81/04/09/180810409.db2.gz WRQRZGXPXHHEND-SOFGYWHQSA-N 0 0 317.175 4.517 10 30 DJEERN O=C(/C=C/c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1 ZINC000004419809 181109431 /nfs/dbraw/zinc/10/94/31/181109431.db2.gz RHDUCVPTBAENLG-SOFGYWHQSA-N 0 0 317.175 4.766 10 30 DJEERN Cc1ccccc1NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000005343935 181231694 /nfs/dbraw/zinc/23/16/94/181231694.db2.gz YNXXIZIDBPEJNX-XDHOZWIPSA-N 0 0 321.336 4.609 10 30 DJEERN O=C1N=C(Nc2ccccc2)C(=Cc2ccc(Cl)cc2)S1 ZINC000005772433 181282021 /nfs/dbraw/zinc/28/20/21/181282021.db2.gz NLZDLGYKPBBJRX-UVTDQMKNSA-N 0 0 314.797 4.868 10 30 DJEERN Fc1ccc(NN=Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000006674991 181369498 /nfs/dbraw/zinc/36/94/98/181369498.db2.gz QUFWUGUGIGRYSO-HYARGMPZSA-N 0 0 320.367 4.851 10 30 DJEERN CCOC(=O)CC=C(Nc1cccc2ccccc21)C(F)(F)F ZINC000095930810 193449820 /nfs/dbraw/zinc/44/98/20/193449820.db2.gz YNUAPHWWTKNIMH-QNGOZBTKSA-N 0 0 323.314 4.818 10 30 DJEERN Cc1cc(Br)cc(C)c1NCc1ccc(C#N)cc1 ZINC000020071103 182185587 /nfs/dbraw/zinc/18/55/87/182185587.db2.gz GCJXYUFZCVLEJG-UHFFFAOYSA-N 0 0 315.214 4.550 10 30 DJEERN O=C(Nc1ccccc1)c1ccccc1/N=C/c1cccs1 ZINC000100039110 193793558 /nfs/dbraw/zinc/79/35/58/193793558.db2.gz PZYLYGPTKJSRQB-CPNJWEJPSA-N 0 0 306.390 4.751 10 30 DJEERN CCOc1cc(/C=N/c2ccc3c4c(cccc42)CC3)ccc1O ZINC000100223610 193797315 /nfs/dbraw/zinc/79/73/15/193797315.db2.gz PTGJVANAYAMVIO-LPYMAVHISA-N 0 0 317.388 4.793 10 30 DJEERN Cc1c(C)n(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1C#N ZINC000037352827 182883479 /nfs/dbraw/zinc/88/34/79/182883479.db2.gz AIKXVMAUSUIZAH-UHFFFAOYSA-N 0 0 314.603 4.508 10 30 DJEERN N#C[C@@H](Nc1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000037936068 182940122 /nfs/dbraw/zinc/94/01/22/182940122.db2.gz ZXTPHQAZMXJZQY-CQSZACIVSA-N 0 0 321.605 4.779 10 30 DJEERN Cc1ccccc1N[C@H](C#N)c1ccc(F)c(Br)c1 ZINC000037937944 182940462 /nfs/dbraw/zinc/94/04/62/182940462.db2.gz VIAWYRGSUWRICJ-OAHLLOKOSA-N 0 0 319.177 4.573 10 30 DJEERN N#Cc1ccccc1Nc1ccnc2c1cccc2C(F)(F)F ZINC000039963841 183025853 /nfs/dbraw/zinc/02/58/53/183025853.db2.gz YLDHQTMUZYEIKN-UHFFFAOYSA-N 0 0 313.282 4.869 10 30 DJEERN N#Cc1ccc(Oc2ccccc2Br)cc1Cl ZINC000061845608 184189778 /nfs/dbraw/zinc/18/97/78/184189778.db2.gz HISIXIYEOASDNW-UHFFFAOYSA-N 0 0 308.562 4.766 10 30 DJEERN COc1cccc(/C=N\c2ccc(Oc3ccccc3)cc2)c1O ZINC000100486525 256563432 /nfs/dbraw/zinc/56/34/32/256563432.db2.gz HOVBKPPEZYAQHB-STZFKDTASA-N 0 0 319.360 4.944 10 30 DJEERN CC(C)(C)Cc1csc(NC(=O)C[C@@H]2CCCCC(=O)N2)n1 ZINC000328678783 334748519 /nfs/dbraw/zinc/74/85/19/334748519.db2.gz SYSJTRIJDXHEEV-NSHDSACASA-N 0 0 323.462 4.609 10 30 DJEERN CC(C)[C@H]1C[C@@H](NC(=O)[C@]2(C)CCC(=O)NC2)c2ccccc21 ZINC000328856312 334760622 /nfs/dbraw/zinc/76/06/22/334760622.db2.gz XVOGSIINAGCGGO-GPMSIDNRSA-N 0 0 314.429 4.584 10 30 DJEERN CCC1(CC)CCC(NC(=O)C[C@H]2CCCCNC2=O)CC1 ZINC000329360550 335967989 /nfs/dbraw/zinc/96/79/89/335967989.db2.gz YBPPGCTYWDUJNG-CQSZACIVSA-N 0 0 308.466 4.839 10 30 DJEERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)C[C@H]1CCCCNC1=O ZINC000329853129 336089610 /nfs/dbraw/zinc/08/96/10/336089610.db2.gz VGCOJMXNYOCTSK-KLHDSHLOSA-N 0 0 308.466 4.550 10 30 DJEERN C[C@@H]1CC[C@H](NC(=O)[C@H]2CCC(=O)c3cccn32)c2ccccc21 ZINC000329883820 336092083 /nfs/dbraw/zinc/09/20/83/336092083.db2.gz ROHDQCRSVXQRQE-RPVQJOFSSA-N 0 0 322.408 4.601 10 30 DJEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1C[C@H]1c1cccc2ccccc21 ZINC000330054251 336109650 /nfs/dbraw/zinc/10/96/50/336109650.db2.gz RSFPZEBWQAGDEI-FZDIXFNVSA-N 0 0 304.393 4.592 10 30 DJEERN N#C[C@@]1(c2nc(-c3ccc4ccccc4c3)no2)CC12CCCC2 ZINC000333850141 336211246 /nfs/dbraw/zinc/21/12/46/336211246.db2.gz PHGRLNHZFKBHCR-HXUWFJFHSA-N 0 0 315.376 4.615 10 30 DJEERN N#C[C@]1(c2nc(-c3ccc4ccccc4c3)no2)CC12CCCC2 ZINC000333850140 336211267 /nfs/dbraw/zinc/21/12/67/336211267.db2.gz PHGRLNHZFKBHCR-FQEVSTJZSA-N 0 0 315.376 4.615 10 30 DJEERN C[C@@H](Nc1ccc(C#N)nc1)c1c(Cl)ccc(F)c1Cl ZINC000301531414 336312827 /nfs/dbraw/zinc/31/28/27/336312827.db2.gz RXWXGXDNOJHIAS-MRVPVSSYSA-N 0 0 310.159 4.572 10 30 DJEERN N#Cc1ccc(CNc2ccc3c(Cl)ccnc3c2F)cc1 ZINC000301558704 336314813 /nfs/dbraw/zinc/31/48/13/336314813.db2.gz IGJABNRXHDYIGE-UHFFFAOYSA-N 0 0 311.747 4.511 10 30 DJEERN Cc1ccc(N[C@H](C)c2ccc(C#N)s2)cc1-c1ncco1 ZINC000180005738 337173055 /nfs/dbraw/zinc/17/30/55/337173055.db2.gz CQOPYHONFILTSO-GFCCVEGCSA-N 0 0 309.394 4.756 10 30 DJEERN N#Cc1ccc(OCCCCCc2ccccc2)c2c1CCC2 ZINC000584618759 337373273 /nfs/dbraw/zinc/37/32/73/337373273.db2.gz WCFCFMBVHAKTGP-UHFFFAOYSA-N 0 0 305.421 4.839 10 30 DJEERN N#Cc1ccc2cc(-c3ccc(Br)s3)[nH]c2c1 ZINC000584623334 337375247 /nfs/dbraw/zinc/37/52/47/337375247.db2.gz IVPVOBMYQNNSQR-UHFFFAOYSA-N 0 0 303.184 4.531 10 30 DJEERN C[C@@H](c1nc2ccccc2s1)[C@H](C)Nc1ccc(CC#N)cc1 ZINC000192725740 340569137 /nfs/dbraw/zinc/56/91/37/340569137.db2.gz JWXNDFPDWCZADG-KGLIPLIRSA-N 0 0 321.449 4.966 10 30 DJEERN CCCCCCCCCC[C@H](OC(C)=O)[C@@H]1CCCC(=O)O1 ZINC000085924835 520026024 /nfs/dbraw/zinc/02/60/24/520026024.db2.gz SPOXUSGCKOQPRB-IRXDYDNUSA-N 0 0 312.450 4.545 10 30 DJEERN O=C(/C=C/c1ccccc1)c1ccc(C#Cc2ccccc2)cc1 ZINC000033376408 527633820 /nfs/dbraw/zinc/63/38/20/527633820.db2.gz PVULYECFODNOCC-OBGWFSINSA-N 0 0 308.380 4.983 10 30 DJEERN Cc1ccc(O)c(/N=C/c2cc(Cc3ccccc3)ccc2O)c1 ZINC000000307904 563239025 /nfs/dbraw/zinc/23/90/25/563239025.db2.gz PTZNHGBOTKVQLF-HYARGMPZSA-N 0 0 317.388 4.748 10 30 DJEERN Cc1cc2c(cc1C)C(Nc1ccc(Cl)cc1)=NC(C)(C)C2 ZINC000003671753 563326003 /nfs/dbraw/zinc/32/60/03/563326003.db2.gz AHNBSDSLTNVYCC-UHFFFAOYSA-N 0 0 312.844 4.959 10 30 DJEERN CCCCC(=O)Nc1ccc2nc(N=NC(C)CC)sc2c1 ZINC000078397582 563512789 /nfs/dbraw/zinc/51/27/89/563512789.db2.gz WGOCGKBNQRZXHF-YBFXNURJSA-N 0 0 318.446 4.623 10 30 DJEERN Fc1c(F)c(F)c2c(c1F)C(F)(F)C(F)=C(F)C2(F)F ZINC000103560975 563561096 /nfs/dbraw/zinc/56/10/96/563561096.db2.gz IRVCJIXROCMPHQ-UHFFFAOYSA-N 0 0 310.090 4.591 10 30 DJEERN COc1ccc(-c2csc(N=NCc3cccc(C)c3)n2)cc1 ZINC000033428819 563960147 /nfs/dbraw/zinc/96/01/47/563960147.db2.gz AWKFKYCHJGDVPT-ODLFYWEKSA-N 0 0 323.421 4.573 10 30 DJEERN C#CCOCCCCCCCCCCCO[C@H]1CCCCO1 ZINC000090628343 185307578 /nfs/dbraw/zinc/30/75/78/185307578.db2.gz RHIGCWZGOTYUGO-LJQANCHMSA-N 0 0 310.478 4.690 10 30 DJEERN C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]21 ZINC000004199004 181084758 /nfs/dbraw/zinc/08/47/58/181084758.db2.gz WCTDTSOGXGUCRV-VNYTWHDVSA-N 0 0 310.437 4.677 10 30 DJEERN C/C(=N\N(Cc1ccccc1)c1ccccc1)c1ccncc1 ZINC000004933708 181174890 /nfs/dbraw/zinc/17/48/90/181174890.db2.gz QHNZEQCPLNZEMH-OQKWZONESA-N 0 0 301.393 4.512 10 30 DJEERN C=C(C)c1cccc(C(C)(C)NC(=O)NC2CCCCCC2)c1 ZINC000005377712 181236449 /nfs/dbraw/zinc/23/64/49/181236449.db2.gz UHFMGXGKFVUBQT-UHFFFAOYSA-N 0 0 314.473 4.977 10 30 DJEERN CSc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1 ZINC000005515325 181252403 /nfs/dbraw/zinc/25/24/03/181252403.db2.gz UYROYKCYASBEPA-YBFXNURJSA-N 0 0 312.463 4.971 10 30 DJEERN C/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1cccs1 ZINC000005725437 181277106 /nfs/dbraw/zinc/27/71/06/181277106.db2.gz WJXFZACSTMROHK-LZYBPNLTSA-N 0 0 314.193 4.636 10 30 DJEERN COc1c2c3ccccc3[nH]c2c2[nH]c3ccccc3c2c1C#N ZINC000005998608 181304311 /nfs/dbraw/zinc/30/43/11/181304311.db2.gz ADLSFYJDHWUKFP-UHFFFAOYSA-N 0 0 311.344 4.836 10 30 DJEERN COc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O ZINC000005996293 181304329 /nfs/dbraw/zinc/30/43/29/181304329.db2.gz AKAIZEFJUTUHKP-CHHVJCJISA-N 0 0 321.159 4.618 10 30 DJEERN C(=[NH+][N-]c1nc2ccccc2s1)c1ccc2ccccc2c1 ZINC000006672824 181368763 /nfs/dbraw/zinc/36/87/63/181368763.db2.gz FNWXQICIXXDSNF-XDHOZWIPSA-N 0 0 303.390 4.896 10 30 DJEERN CCOc1ccc(C=NNc2ccc(C)c(Cl)c2)cc1OC ZINC000006674052 181369382 /nfs/dbraw/zinc/36/93/82/181369382.db2.gz FZDHAUFHAGJBGZ-YBFXNURJSA-N 0 0 318.804 4.502 10 30 DJEERN Cc1nn(-c2ccccc2)c(C)c1C=NNc1cccc(Cl)c1 ZINC000006675058 181369525 /nfs/dbraw/zinc/36/95/25/181369525.db2.gz YEFDNHWTVAXDOW-UDWIEESQSA-N 0 0 324.815 4.589 10 30 DJEERN N#C[C@@H](c1ccc(F)cc1)c1ccccc1C(=O)c1ccccc1 ZINC000095080996 193418560 /nfs/dbraw/zinc/41/85/60/193418560.db2.gz GYECOOFWKKZHCR-FQEVSTJZSA-N 0 0 315.347 4.712 10 30 DJEERN C=CCOc1ccc(NC(=O)Cc2cccc3ccccc32)cc1 ZINC000008104428 181526794 /nfs/dbraw/zinc/52/67/94/181526794.db2.gz KPXAXXSNVZLYLM-UHFFFAOYSA-N 0 0 317.388 4.586 10 30 DJEERN Oc1ccc(Br)cc1/C=N\c1ccc(Cl)cc1 ZINC000017023254 182068240 /nfs/dbraw/zinc/06/82/40/182068240.db2.gz VSAVFQLPHIEAFP-PXNMLYILSA-N 0 0 310.578 4.559 10 30 DJEERN CCCCn1c2ccccc2nc1/N=C/c1ccc(N(C)C)cc1 ZINC000018155036 182095254 /nfs/dbraw/zinc/09/52/54/182095254.db2.gz UFDMBGHPPFXBAX-RCCKNPSSSA-N 0 0 320.440 4.653 10 30 DJEERN C[C@H](Nc1ccc(CC#N)cc1)c1ccc(Br)s1 ZINC000038002891 182958563 /nfs/dbraw/zinc/95/85/63/182958563.db2.gz XTSCPFXEFGWLSI-JTQLQIEISA-N 0 0 321.243 4.750 10 30 DJEERN N#CC1(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CCCC1 ZINC000044765401 183437891 /nfs/dbraw/zinc/43/78/91/183437891.db2.gz ZUCQDLFESURQME-UHFFFAOYSA-N 0 0 317.603 4.669 10 30 DJEERN N#C[C@H]1CCCC[C@H]1Nc1ccc(Br)cc1Cl ZINC000054824825 183952191 /nfs/dbraw/zinc/95/21/91/183952191.db2.gz XTHLXOJQNCHBBF-BXKDBHETSA-N 0 0 313.626 4.597 10 30 DJEERN Cc1cc(Br)ccc1N[C@H]1CCCCC[C@@H]1C#N ZINC000054823276 183952607 /nfs/dbraw/zinc/95/26/07/183952607.db2.gz CORYIQUHUBHPLW-DOMZBBRYSA-N 0 0 307.235 4.642 10 30 DJEERN N#C[C@H](CCc1ccccc1)c1ccc(Br)cc1 ZINC000057685831 184046511 /nfs/dbraw/zinc/04/65/11/184046511.db2.gz QUKICNMDHPQPCM-HNNXBMFYSA-N 0 0 300.199 4.689 10 30 DJEERN Cc1ccccc1-c1nc(C#N)c(N2CCCc3ccccc32)o1 ZINC000006547648 134475685 /nfs/dbraw/zinc/47/56/85/134475685.db2.gz FDZOONHKMYIIOK-UHFFFAOYSA-N 0 0 315.376 4.606 10 30 DJEERN CC(C)[C@@H]1CCC[C@H](NC(=O)C[C@@H]2CCCCC(=O)N2)CC1 ZINC000328683261 334748716 /nfs/dbraw/zinc/74/87/16/334748716.db2.gz WCCYUYPWMAWGFF-PMPSAXMXSA-N 0 0 308.466 4.837 10 30 DJEERN CC1(C)C[C@@H](NC(=O)c2cccnc2C2CC2)c2ccccc2O1 ZINC000329615378 336010361 /nfs/dbraw/zinc/01/03/61/336010361.db2.gz DFOYULMHVNGBJJ-MRXNPFEDSA-N 0 0 322.408 4.566 10 30 DJEERN Cc1nc2c(cccc2C(=O)N[C@@H]2CCC[C@H]2c2ccccc2)o1 ZINC000329937437 336097321 /nfs/dbraw/zinc/09/73/21/336097321.db2.gz LNVOSLPIYYDXNE-DOTOQJQBSA-N 0 0 320.392 4.777 10 30 DJEERN Cc1ccncc1C(=O)N[C@@H]1CC2(CCCC2)Oc2ccccc21 ZINC000330154174 336118682 /nfs/dbraw/zinc/11/86/82/336118682.db2.gz NIVZDEHGZLDEGI-QGZVFWFLSA-N 0 0 322.408 4.531 10 30 DJEERN Cc1cncc(C(=O)N[C@H]2CC3(CCCC3)Oc3ccccc32)c1 ZINC000330166423 336120170 /nfs/dbraw/zinc/12/01/70/336120170.db2.gz XZYBHFLPHLDFIH-KRWDZBQOSA-N 0 0 322.408 4.531 10 30 DJEERN CC(C)(C)[C@H](Nc1snc(Cl)c1C#N)c1cccs1 ZINC000301963937 336340184 /nfs/dbraw/zinc/34/01/84/336340184.db2.gz SNBMPBYYZSNHJC-SNVBAGLBSA-N 0 0 311.863 4.929 10 30 DJEERN COc1cc(CC#N)ccc1OCc1ccc(Cl)cc1Cl ZINC000584594500 337373874 /nfs/dbraw/zinc/37/38/74/337373874.db2.gz JAKYSDUUZXAFKU-UHFFFAOYSA-N 0 0 322.191 4.647 10 30 DJEERN C[C@@H](Nc1cc(C#N)c2ccccc2n1)c1ccc(Cl)s1 ZINC000070978761 341020746 /nfs/dbraw/zinc/02/07/46/341020746.db2.gz UNUACFVDZCLCNG-SNVBAGLBSA-N 0 0 313.813 4.994 10 30 DJEERN C[C@H]1CC[C@@H](NC(=O)Nc2ccc(CC#N)cc2)c2ccccc21 ZINC000156251005 341618663 /nfs/dbraw/zinc/61/86/63/341618663.db2.gz RIJIMOMVAUMZLA-IFXJQAMLSA-N 0 0 319.408 4.513 10 30 DJEERN COc1ccccc1/C=N/N(Cc1ccccc1)c1ccccc1 ZINC000004921582 524324473 /nfs/dbraw/zinc/32/44/73/524324473.db2.gz IHORWPRKUTVXCT-CJLVFECKSA-N 0 0 316.404 4.736 10 30 DJEERN C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CC(=O)C[C@]12C ZINC000004097912 560195148 /nfs/dbraw/zinc/19/51/48/560195148.db2.gz UPIJHQOLJKUYGG-RAUXBKROSA-N 0 0 304.474 4.681 10 30 in-vitro DJEERN CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)C1=CC2=O ZINC000000003046 563459605 /nfs/dbraw/zinc/45/96/05/563459605.db2.gz NPADGWOASIJKSB-FQEVSTJZSA-N 0 0 314.425 4.812 10 30 biogenic DJEERN CCN(CC)c1ccc(/N=C2/C=CC(=O)c3ccccc32)c(C)c1 ZINC000100210544 563575685 /nfs/dbraw/zinc/57/56/85/563575685.db2.gz BJKWNGBNEAYVDW-XDOYNYLZSA-N 0 0 318.420 4.715 10 30 DJEERN