smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1[C@H]2CC[C@@](C(=O)CCc3ccccc3)([C@]1(C)C1CCCCC1)[C@]2(O)OC ZINC000085546464 291143739 /nfs/dbraw/zinc/14/37/39/291143739.db2.gz AFLUQQYUPVSXMK-RVFVQDDPSA-N 0 0 382.544 5.076 1 30 biogenic,in-vitro GKEFRN C=C(C)[C@@H]1CC[C@@]2(C)C[C@@H]1C1=C([C@H](CC(C)=O)OC1)[C@@H]2/C=C/OC(=O)C=C(C)C ZINC000038346343 291142880 /nfs/dbraw/zinc/14/28/80/291142880.db2.gz FJVYVOXCOKDRON-PILZABHWSA-N 0 0 398.543 5.313 1 30 biogenic,in-vitro GKEFRN C=C(C)[C@H]1CC[C@@]2(C)C[C@@H]1C1=C([C@H](CC(C)=O)OC1)[C@@H]2/C=C/OC(=O)C=C(C)C ZINC000038346344 291142998 /nfs/dbraw/zinc/14/29/98/291142998.db2.gz FJVYVOXCOKDRON-WVYBGUQKSA-N 0 0 398.543 5.313 1 30 biogenic,in-vitro GKEFRN C=C1C[C@@]2(CC[C@H](CCCO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCC1 ZINC000085547280 291143297 /nfs/dbraw/zinc/14/32/97/291143297.db2.gz GIVMAFRVDUFMPC-NXQKNFRKSA-N 0 0 386.620 6.276 1 30 biogenic,in-vitro GKEFRN CCCCCC(=O)C=C(O)C=Cc1cc(CCc2ccccc2)c(O)c(OC)c1 ZINC000085596512 291147244 /nfs/dbraw/zinc/14/72/44/291147244.db2.gz SDTIICICSPXYIV-FYWRMAATSA-N 0 0 394.511 5.308 1 30 biogenic,in-vitro GKEFRN CCCCCCCCCCCCCCCC=C1C(=O)C(=O)CC(OC)C1=O ZINC000095912368 291148148 /nfs/dbraw/zinc/14/81/48/291148148.db2.gz WQIANGZKDMBPFV-UHFFFAOYSA-N 0 0 378.553 6.352 1 30 biogenic,in-vitro GKEFRN CCCCCCCC[C@H](CCCCC)CCC/C(=C/C(=O)[O-])CNC(N)=[NH2+] ZINC000085510549 291148580 /nfs/dbraw/zinc/14/85/80/291148580.db2.gz BDYZHTKJWNISBP-BWHWTHMTSA-N 0 0 381.605 5.388 1 30 biogenic,in-vitro GKEFRN COc1cc(CCC(=O)/C=C/CCC[C@H](C)CCc2ccccc2)ccc1O ZINC000085630149 291149753 /nfs/dbraw/zinc/14/97/53/291149753.db2.gz QFJREZDQWMREGB-MEJUDOHFSA-N 0 0 380.528 5.898 1 30 biogenic,in-vitro GKEFRN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000002063599 212262738 /nfs/dbraw/zinc/26/27/38/212262738.db2.gz HOXPALCKNFQCJK-ZEZKVYLTSA-N 0 0 396.531 5.150 1 30 GKEFRN C=CCOc1ccc2c(c1)CCc1ccccc1/C(CC)=C/2c1ccc(O)cc1 ZINC000169358235 209184367 /nfs/dbraw/zinc/18/43/67/209184367.db2.gz RQYHNYFQKRPPOT-SOYKGTTHSA-N 0 0 382.503 6.425 1 30 GKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@@H](C)C(C)C ZINC000169298983 209184087 /nfs/dbraw/zinc/18/40/87/209184087.db2.gz MECHNRXZTMCUDQ-VJQJUOAPSA-N 0 0 396.659 7.641 1 30 GKEFRN C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1/C=C/C1=CC(=O)O[C@@H]1O ZINC000035967635 209183140 /nfs/dbraw/zinc/18/31/40/209183140.db2.gz YFUNKUDHWJXNSX-QLFVVWFLSA-N 0 0 384.560 5.559 1 30 GKEFRN N#CCCCC[C@@]1(Cc2ccncc2)c2ccccc2N(c2ccccc2)C1=O ZINC000013902881 212149646 /nfs/dbraw/zinc/14/96/46/212149646.db2.gz DCECKCOPXWHCTK-RUZDIDTESA-N 0 0 381.479 5.324 1 30 GKEFRN CCCCC#Cc1c2sc3c(c2c(=O)oc1-c1ccccc1)CCCCC3 ZINC000084706791 212149734 /nfs/dbraw/zinc/14/97/34/212149734.db2.gz IYBUKTHCFIIOBM-UHFFFAOYSA-N 0 0 376.521 6.332 1 30 GKEFRN O=c1oc(-c2ccccc2)c(C#Cc2ccccc2)c2sc3c(c21)CCCCC3 ZINC000084713507 212149191 /nfs/dbraw/zinc/14/91/91/212149191.db2.gz XGSLKIYHGQECCE-UHFFFAOYSA-N 0 0 396.511 6.190 1 30 GKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000034360863 212116813 /nfs/dbraw/zinc/11/68/13/212116813.db2.gz JRMPVNVOLQJLJX-QVMRCSLBSA-N 0 0 396.659 7.763 1 30 GKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C ZINC000169298982 212113618 /nfs/dbraw/zinc/11/36/18/212113618.db2.gz MECHNRXZTMCUDQ-GDABHDFOSA-N 0 0 396.659 7.641 1 30 GKEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000027418354 212107816 /nfs/dbraw/zinc/10/78/16/212107816.db2.gz AKYHDPWVBGDNHK-FEAWURKHSA-N 0 0 394.555 5.194 1 30 GKEFRN C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CCCCC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O ZINC000029388528 212108782 /nfs/dbraw/zinc/10/87/82/212108782.db2.gz ALTMPDOOCQMCCP-MHJJKVOZSA-N 0 0 390.608 5.315 1 30 GKEFRN C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)/C=C\[C@@H](C)C(C)C ZINC000007998023 212096095 /nfs/dbraw/zinc/09/60/95/212096095.db2.gz MECHNRXZTMCUDQ-IUKVNADRSA-N 0 0 396.659 7.641 1 30 GKEFRN C=C1CC[C@H]2C[C@H]1C(C)(C)C[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)/C=C\2C ZINC000195211603 212076491 /nfs/dbraw/zinc/07/64/91/212076491.db2.gz GSGDDCHLPXMRAC-VLCDGAOQSA-N 0 0 382.500 5.372 1 30 GKEFRN C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)[C@H](O)Cc1c(O)c(C=O)c(C)cc1OC ZINC000066099048 212076438 /nfs/dbraw/zinc/07/64/38/212076438.db2.gz YBMICEMJFVKQDC-ONGXBYRLSA-N 0 0 388.548 5.224 1 30 GKEFRN C=CCOC(=O)N[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](C)/C=C\CC(=O)OC ZINC000073077869 212059757 /nfs/dbraw/zinc/05/97/57/212059757.db2.gz XFVGFGDOAUASPM-IKZVLANPSA-N 0 0 393.483 5.062 1 30 GKEFRN C=C1[C@H](C)CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O ZINC000049111574 212057653 /nfs/dbraw/zinc/05/76/53/212057653.db2.gz RIEMQEYABCAMNE-MLGOLLRUSA-N 0 0 395.337 5.554 1 30 GKEFRN C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 ZINC000071318097 212056304 /nfs/dbraw/zinc/05/63/04/212056304.db2.gz ZFXMYHPLTQTTFW-REUBFRLUSA-N 0 0 386.579 7.285 1 30 in-vitro GKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC=CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C ZINC000028974883 209179503 /nfs/dbraw/zinc/17/95/03/209179503.db2.gz ULVOHMDXTRQASQ-ZDAAFACHSA-N 0 0 394.643 7.108 1 30 GKEFRN CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1 ZINC000040847896 212042391 /nfs/dbraw/zinc/04/23/91/212042391.db2.gz QURQZQPYRJKKHS-DNRSQYFGSA-N 0 0 389.539 5.118 1 30 GKEFRN CC(C)CCCCCCC#CCCCCCCCCC[C@@H](O)C#CC#CCO ZINC000014592770 203795342 /nfs/dbraw/zinc/79/53/42/203795342.db2.gz RAXHFMNIGMNARH-AREMUKBSSA-N 0 0 386.620 5.857 1 30 GKEFRN CCCCC[C@@H](O)/C=C/C#CCCCCCCCCCC(=O)N(CC)CC ZINC000026579030 203785168 /nfs/dbraw/zinc/78/51/68/203785168.db2.gz ASLIDDHPVBWAEV-KBDUWVRBSA-N 0 0 377.613 5.867 1 30 GKEFRN C=CC[C@H]1c2ccc(F)cc2CC[C@H]1NC(=O)Nc1cccc2cnccc21 ZINC000028959338 203787052 /nfs/dbraw/zinc/78/70/52/203787052.db2.gz GIZOKURWNNMZGN-RBBKRZOGSA-N 0 0 375.447 5.170 1 30 GKEFRN CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)C4=C(CO)CC[C@H]32)O1 ZINC000006037970 203793211 /nfs/dbraw/zinc/79/32/11/203793211.db2.gz PWHAYWTWJLFKJT-SNGSTBHLSA-N 0 0 384.560 5.007 1 30 GKEFRN CCCc1cc(=O)oc2c1c1c(c3c2[C@@H](S)[C@@H](C)[C@H](C)O3)C=CC(C)(C)O1 ZINC000003870587 204021308 /nfs/dbraw/zinc/02/13/08/204021308.db2.gz JLDHRKWONIFCQR-OABGYEMISA-N 0 0 386.513 5.318 1 30 GKEFRN C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1 ZINC000004660548 204060618 /nfs/dbraw/zinc/06/06/18/204060618.db2.gz IBIWVFBNPXKCBV-YJBOKZPZSA-N 0 0 379.460 5.172 1 30 GKEFRN CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)[C@@H]2c2ccc(F)cc2)S1 ZINC000005757465 204149665 /nfs/dbraw/zinc/14/96/65/204149665.db2.gz UFIZMYKTTQBBRM-NRFANRHFSA-N 0 0 390.483 5.463 1 30 GKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1CCCCO1 ZINC000006482792 204179733 /nfs/dbraw/zinc/17/97/33/204179733.db2.gz XRCIYJJTNSAVKA-PBDNMSNCSA-N 0 0 387.564 5.691 1 30 GKEFRN C=CC[C@@]1(c2ccccc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F ZINC000036487568 204305342 /nfs/dbraw/zinc/30/53/42/204305342.db2.gz QAECJCPOESPYOM-GOSISDBHSA-N 0 0 380.797 5.570 1 30 GKEFRN N#Cc1ccccc1-c1cc(F)cc(-c2cnc3nc(C(F)(F)F)ccn23)c1 ZINC000013678267 204502376 /nfs/dbraw/zinc/50/23/76/204502376.db2.gz BKFSRIWWQZTOIW-UHFFFAOYSA-N 0 0 382.320 5.093 1 30 GKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)/C=C/[C@H](C)C(C)C ZINC000015956244 209166580 /nfs/dbraw/zinc/16/65/80/209166580.db2.gz MECHNRXZTMCUDQ-UMBDFISSSA-N 0 0 396.659 7.641 1 30 GKEFRN C=C1CC(C)(C)Nc2ccc3c(c21)[C@@H](c1ccc(Cl)cc1)Oc1ccccc1-3 ZINC000013796833 209165749 /nfs/dbraw/zinc/16/57/49/209165749.db2.gz VVZDMFDMLBMVHA-XMMPIXPASA-N 0 0 387.910 7.096 1 30 GKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@H]2[C@@H](C)CCCC(C)C ZINC000007997573 209161430 /nfs/dbraw/zinc/16/14/30/209161430.db2.gz QYSXJUFSXHHAJI-LZQPFIGSSA-N 0 0 384.648 7.619 1 30 GKEFRN CCCCCCCCCCC(C)(C)C(=O)Nc1cc(C(=O)OC)ccc1OC ZINC000036349452 205013146 /nfs/dbraw/zinc/01/31/46/205013146.db2.gz LDIKKAWQXFKCRX-UHFFFAOYSA-N 0 0 391.552 5.977 1 30 GKEFRN O=[N+]([O-])c1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)n[nH]c1C(F)(F)F ZINC000038152038 205035870 /nfs/dbraw/zinc/03/58/70/205035870.db2.gz ARFDJSCHMDHMGC-UHFFFAOYSA-N 0 0 393.165 5.041 1 30 GKEFRN CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)CCCC ZINC000044387856 205085074 /nfs/dbraw/zinc/08/50/74/205085074.db2.gz KKDWNBBNGZWLJO-UHFFFAOYSA-N 0 0 395.628 6.302 1 30 GKEFRN CCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccccc1 ZINC000045195674 205092186 /nfs/dbraw/zinc/09/21/86/205092186.db2.gz NYCNKZRVFSRNPR-UHFFFAOYSA-N 0 0 393.472 5.066 1 30 GKEFRN CCOC(=O)CO/N=C/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C ZINC000045347887 205096445 /nfs/dbraw/zinc/09/64/45/205096445.db2.gz MTKDULIBAGRYKE-PGGBJJAXSA-N 0 0 395.628 6.937 1 30 GKEFRN N#Cc1c2nn3c(c2c(C(F)(F)F)cc1-c1ccccc1)NC[C@@H]1CCC=C[C@@H]13 ZINC000040848036 205072664 /nfs/dbraw/zinc/07/26/64/205072664.db2.gz CIDZJJFBKKWKLZ-KSSFIOAISA-N 0 0 394.400 5.527 1 30 GKEFRN CCc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OC)c(OC)c1 ZINC000040952614 205074980 /nfs/dbraw/zinc/07/49/80/205074980.db2.gz UHVOJNPWRWKQSP-UHFFFAOYSA-N 0 0 398.466 5.425 1 30 GKEFRN Oc1ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Cl)cc2)c(O)c1O ZINC000049037007 205125518 /nfs/dbraw/zinc/12/55/18/205125518.db2.gz UUOQYXIWAGHVHY-QJOMJCCJSA-N 0 0 388.250 5.474 1 30 GKEFRN O=C1c2cc(Br)ccc2N/C1=C/N=N/c1ccc(Cl)c(Cl)c1 ZINC000049112165 205127319 /nfs/dbraw/zinc/12/73/19/205127319.db2.gz CJCGFHOZSQLNDZ-KQFTXLBRSA-N 0 0 397.059 5.989 1 30 GKEFRN O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCC2)N1c1ccccc1 ZINC000049112499 205127488 /nfs/dbraw/zinc/12/74/88/205127488.db2.gz XKWZMCIVMJIINF-JLZFKDTQSA-N 0 0 384.888 5.075 1 30 GKEFRN C#CCOc1cc([C@H](C)[C@@H](C)CCCCC)cc2c1-c1cnccc1C(C)(C)O2 ZINC000059688012 209118613 /nfs/dbraw/zinc/11/86/13/209118613.db2.gz PGNHULSFKPCZEQ-RBUKOAKNSA-N 0 0 391.555 6.708 1 30 GKEFRN C[C@@]1(Cc2ccccc2C#N)c2cc(-c3ccc4[nH]ccc4c3)ccc2NC1=O ZINC000061906788 205184499 /nfs/dbraw/zinc/18/44/99/205184499.db2.gz ZPPKUCAHUAAZML-RUZDIDTESA-N 0 0 377.447 5.159 3 30 GKEFRN Cn1ccc2cc(-c3ccn4c(CC(F)(F)F)cnc4c3C#N)cc(Cl)c21 ZINC000068206795 205272950 /nfs/dbraw/zinc/27/29/50/205272950.db2.gz WQXKFTUKMNPBFW-UHFFFAOYSA-N 0 0 388.780 5.123 1 30 GKEFRN Cc1ccc2nc(Cl)c(/C=C/C(=O)c3cccc(Br)c3)cc2c1 ZINC000071280684 205279743 /nfs/dbraw/zinc/27/97/43/205279743.db2.gz XVHQWQCFFGINQR-SOFGYWHQSA-N 0 0 386.676 5.855 1 30 GKEFRN CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2[C@H](C)CCC[C@@H]2C)cc1C ZINC000072183918 205316956 /nfs/dbraw/zinc/31/69/56/205316956.db2.gz KBZWJUGRHQESIP-ONLTXEECSA-N 0 0 399.560 5.611 1 30 GKEFRN O/N=C(/c1cccnc1Oc1ccc(Cl)cc1)N1CC[C@H]2CCCC[C@@H]2C1 ZINC000072185737 205318962 /nfs/dbraw/zinc/31/89/62/205318962.db2.gz SZJGHAFXHPQSSB-VKWPGRLQSA-N 0 0 385.895 5.175 1 30 GKEFRN CC(C)=CC/C(C)=C/CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O ZINC000082158124 205389957 /nfs/dbraw/zinc/38/99/57/205389957.db2.gz ZESFGBKJACIUEY-DCBKTECLSA-N 0 0 392.495 5.935 1 30 GKEFRN CC(C)CCn1ccc(-c2ccc(OC3CCCC3)c(Cl)c2)c(C#N)c1=O ZINC000084652662 205397005 /nfs/dbraw/zinc/39/70/05/205397005.db2.gz HSTLENQBTWBUHT-UHFFFAOYSA-N 0 0 384.907 5.408 1 30 GKEFRN COc1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2c1C=CC(C)(C)O2 ZINC000084653905 205398062 /nfs/dbraw/zinc/39/80/62/205398062.db2.gz VYDTUKKPTBYQRA-VQHVLOKHSA-N 0 0 388.385 5.794 1 30 GKEFRN CCCC(C)N=Nc1nc(-c2ccc(I)cc2)cs1 ZINC000084728452 205398408 /nfs/dbraw/zinc/39/84/08/205398408.db2.gz SZYIMVTVMBQJQP-LICLKQGHSA-N 0 0 385.274 5.003 1 30 GKEFRN O=C(C=Cc1ccc(C=C2SC(=S)NC2=O)cc1)c1ccc(Cl)cc1 ZINC000084733791 205399032 /nfs/dbraw/zinc/39/90/32/205399032.db2.gz OJVHMKNNFFFPPF-CYBPPMFUSA-N 0 0 385.897 5.565 1 30 GKEFRN C=C[C@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(O)c(OCc2ccccc2)c1 ZINC000043014235 206195171 /nfs/dbraw/zinc/19/51/71/206195171.db2.gz KLTFPQLGLQTHIK-DHCKTRPCSA-N 0 0 390.567 7.498 1 30 GKEFRN COc1ccc(-c2oc3c(c2C#CC2(O)CCCCC2)[C@H](OC)CCC3)cc1 ZINC000095568949 206217577 /nfs/dbraw/zinc/21/75/77/206217577.db2.gz OZKFDXMTANSFQH-HXUWFJFHSA-N 0 0 380.484 5.026 3 30 GKEFRN C=C(CO)C[C@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000029409367 206257693 /nfs/dbraw/zinc/25/76/93/206257693.db2.gz NBUPNJQWXVQRCK-HXUWFJFHSA-N 0 0 377.484 5.342 1 30 GKEFRN CCCCCCCCOc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1 ZINC000098083003 211378232 /nfs/dbraw/zinc/37/82/32/211378232.db2.gz RMDVAYOVBLTWRV-NRFANRHFSA-N 0 0 387.470 6.222 1 30 GKEFRN Cc1ccc(/N=C2/S/C(=C\c3ccccc3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000100054162 211382037 /nfs/dbraw/zinc/38/20/37/211382037.db2.gz CGFZQVFQGMSVTQ-YFGQCYJXSA-N 0 0 384.504 6.112 1 30 GKEFRN N=C(Nc1nc(-c2ccccn2)cc2ccccc21)c1ccc(Cl)c(Cl)c1 ZINC000006583977 206655962 /nfs/dbraw/zinc/65/59/62/206655962.db2.gz AATUFSKEEYLIOJ-UHFFFAOYSA-N 0 0 393.277 5.641 1 30 GKEFRN CCCCCCCCCCSc1ncnc2c1ncn2[C@@H]1CCCC[C@H]1O ZINC000095602473 211282279 /nfs/dbraw/zinc/28/22/79/211282279.db2.gz AELCOSUSTTWHAV-QZTJIDSGSA-N 0 0 390.597 5.535 1 30 GKEFRN CCOc1ccc2[nH]c(=NC(=CC(=O)c3ccc(F)cc3)SC)sc2c1 ZINC000095595765 211279987 /nfs/dbraw/zinc/27/99/87/211279987.db2.gz OROQOIOMQUSZJD-WOJGMQOQSA-N 0 0 388.489 5.333 1 30 GKEFRN COc1cc2c(cc1OC)C(N=Nc1nc(-c3ccc(Cl)cc3)cs1)CC2 ZINC000084759549 211175285 /nfs/dbraw/zinc/17/52/85/211175285.db2.gz PNTQLLHEAPXEAS-XQNSMLJCSA-N 0 0 399.903 5.243 1 30 GKEFRN CC[C@@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084669137 211172527 /nfs/dbraw/zinc/17/25/27/211172527.db2.gz SJYGHTUQRHIRJR-IMUDCKKOSA-N 0 0 398.675 7.987 1 30 GKEFRN O=C(c1ccccc1)n1cc(/C=N/c2ccc(C(F)(F)F)cc2)c2ccccc21 ZINC000073298523 211127151 /nfs/dbraw/zinc/12/71/51/211127151.db2.gz XCIQNUJEBFSMTN-MZJWZYIUSA-N 0 0 392.380 6.099 1 30 GKEFRN Cc1ccc(/C(=N/O)N2CCC(C)CC2)c(Oc2ccc3ccccc3c2)n1 ZINC000072185519 211082779 /nfs/dbraw/zinc/08/27/79/211082779.db2.gz DYFLYKSAPJXHQV-LVWGJNHUSA-N 0 0 375.472 5.203 1 30 GKEFRN Oc1ccc(Cl)cc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000072179499 211081291 /nfs/dbraw/zinc/08/12/91/211081291.db2.gz AMACVSLRIMDPHZ-LPYMAVHISA-N 0 0 381.888 5.605 1 30 GKEFRN C/C(=C\c1cc2ccccc2nc1Cl)C(=O)c1cccc(Br)c1 ZINC000071295309 211043681 /nfs/dbraw/zinc/04/36/81/211043681.db2.gz BMAFHTCDLNDRIY-FMIVXFBMSA-N 0 0 386.676 5.937 1 30 GKEFRN CCCCCCCCCCCCCCCCCC[C@@H]([NH3+])CC[P@@](=O)([O-])O ZINC000014175772 207013797 /nfs/dbraw/zinc/01/37/97/207013797.db2.gz CAOOOKGAJKEHGA-OAQYLSRUSA-N 0 0 391.577 6.533 1 30 GKEFRN Cc1ccc(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc32)c(C)c1 ZINC000014945475 207032335 /nfs/dbraw/zinc/03/23/35/207032335.db2.gz RIEDPTRJBXCPPZ-SNAWJCMRSA-N 0 0 376.463 6.032 1 30 GKEFRN CC(=O)Nc1ccccc1Sc1c(C#N)c(C#N)c2sc3ccccc3n12 ZINC000026725054 207317671 /nfs/dbraw/zinc/31/76/71/207317671.db2.gz XTYJVTLOSJCDLN-UHFFFAOYSA-N 0 0 388.477 5.007 1 30 GKEFRN COC(=O)c1ccc(/C=C/C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1 ZINC000027986345 207333440 /nfs/dbraw/zinc/33/34/40/207333440.db2.gz 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ZINC000029046700 207353359 /nfs/dbraw/zinc/35/33/59/207353359.db2.gz VZSWCBTUEKZCAP-UHFFFAOYSA-N 0 0 380.476 6.368 1 30 GKEFRN Cn1ccc2cc(Nc3c4cc(-c5ccccc5)sc4ncc3C#N)ccc21 ZINC000029046824 207353845 /nfs/dbraw/zinc/35/38/45/207353845.db2.gz GENSFTMPEGOYOE-UHFFFAOYSA-N 0 0 380.476 6.070 1 30 GKEFRN CCCCCCCCCCCCCCc1ccc(-c2c(C)[nH]c(=O)n2C)cc1 ZINC000043640862 207630912 /nfs/dbraw/zinc/63/09/12/207630912.db2.gz CWHWJCQAVNFKBP-UHFFFAOYSA-N 0 0 384.608 6.932 1 30 GKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)C(F)(F)F ZINC000049784162 207712456 /nfs/dbraw/zinc/71/24/56/207712456.db2.gz PRGLFAJHZISKFP-KTKRTIGZSA-N 0 0 384.473 7.791 1 30 GKEFRN CCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)c(O)c1 ZINC000073197440 208034911 /nfs/dbraw/zinc/03/49/11/208034911.db2.gz BLTGRACDRXBTNT-UHFFFAOYSA-N 0 0 392.580 6.665 1 30 GKEFRN Cc1ccc(Oc2ccc(-c3ccn(CCC(C)C)c(=O)c3C#N)cc2)c(C)n1 ZINC000084670282 208095832 /nfs/dbraw/zinc/09/58/32/208095832.db2.gz UOBHJFUATAHTKA-UHFFFAOYSA-N 0 0 387.483 5.237 1 30 GKEFRN CC(C)Cc1ccc([C@H](C)c2nc3ccccc3n2Cc2ccccc2C#N)cc1 ZINC000084705356 208097283 /nfs/dbraw/zinc/09/72/83/208097283.db2.gz ZXNCUZQPGOWGTK-FQEVSTJZSA-N 0 0 393.534 6.307 1 30 GKEFRN O=CN1[C@H](c2ccccc2)C/C(=N\O)[C@@H](Cc2ccccc2)[C@H]1c1ccccc1 ZINC000028711852 210533099 /nfs/dbraw/zinc/53/30/99/210533099.db2.gz CGRPEQXTGWKEMS-BHXHKZKDSA-N 0 0 384.479 5.020 1 30 GKEFRN CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](C=O)C[C@@H]21 ZINC000026577568 210501113 /nfs/dbraw/zinc/50/11/13/210501113.db2.gz JBJSHVXHXLZBLS-MISYRCLQSA-N 0 0 386.576 6.510 1 30 GKEFRN N#Cc1sc2ncnc(NCc3ccccc3)c2c1-c1ccc(Cl)cc1 ZINC000096922367 208326657 /nfs/dbraw/zinc/32/66/57/208326657.db2.gz TVGOCAQWTWDXNJ-UHFFFAOYSA-N 0 0 376.872 5.495 1 30 GKEFRN Fc1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 ZINC000096915069 208327159 /nfs/dbraw/zinc/32/71/59/208327159.db2.gz BYMLPVVBXNGZMB-ZMOGYAJESA-N 0 0 392.524 6.793 1 30 GKEFRN N#Cc1sc2ncnc(Nc3ccccc3Cl)c2c1-c1ccc(Cl)cc1 ZINC000096922368 208327592 /nfs/dbraw/zinc/32/75/92/208327592.db2.gz JHXUPDHTEVQSQN-UHFFFAOYSA-N 0 0 397.290 6.280 1 30 GKEFRN CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 ZINC000098082703 208366977 /nfs/dbraw/zinc/36/69/77/208366977.db2.gz YOCIRKCSLSISNM-UNOMPAQXSA-N 0 0 381.273 5.173 1 30 GKEFRN C=C[C@@H](c1ccccc1)C1C(=O)C[C@](CCC)(CCc2ccccc2)OC1=O ZINC000100785316 208380109 /nfs/dbraw/zinc/38/01/09/208380109.db2.gz OLPXRLHNRXBKGE-OFVILXPXSA-N 0 0 376.496 5.887 1 30 GKEFRN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](c2ccccc2)C2CC2)C(=O)O1 ZINC000100785567 208381704 /nfs/dbraw/zinc/38/17/04/208381704.db2.gz HPVOHPSQQAIKAW-ZEQKJWHPSA-N 0 0 390.523 6.111 1 30 GKEFRN CC(C)=CC(=O)/C=C(/C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@H]1C ZINC000100088877 208371116 /nfs/dbraw/zinc/37/11/16/208371116.db2.gz NWTCYOAKBSTWBB-AFVAUOOZSA-N 0 0 396.483 5.405 1 30 in-vitro GKEFRN CCCCCCCCCCCCCCC(N)=C(C(=O)OCC)C(=O)OCC ZINC000101618602 208395521 /nfs/dbraw/zinc/39/55/21/208395521.db2.gz FMZDUTUWHXCRPV-UHFFFAOYSA-N 0 0 383.573 5.417 1 30 GKEFRN CCC1C(=O)c2c(=O)cc(-c3cc4ccccc4s3)oc2C(CC)(CC)C1=O ZINC000102814827 208410604 /nfs/dbraw/zinc/41/06/04/208410604.db2.gz IQHXQEMUWAWSLG-UHFFFAOYSA-N 0 0 394.492 5.841 1 30 GKEFRN CCCCCCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)c(F)c1 ZINC000103288159 208424030 /nfs/dbraw/zinc/42/40/30/208424030.db2.gz YZUCCBGTYBMSKC-NRFANRHFSA-N 0 0 389.461 6.525 1 30 GKEFRN C=CC[C@@H]1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O ZINC000040916179 209094121 /nfs/dbraw/zinc/09/41/21/209094121.db2.gz OKENEFVVCRNONQ-IFWNCJFYSA-N 0 0 380.528 5.516 1 30 GKEFRN [N-]=[N+]=Nc1ccc2c(c1)nc1cc(N=[N+]=[N-])ccc1c2Nc1ccc(C(N)=O)cc1 ZINC000013601082 221276671 /nfs/dbraw/zinc/27/66/71/221276671.db2.gz RVLOHKXDQFEPSZ-UHFFFAOYSA-N 0 0 395.386 6.114 1 30 GKEFRN CC(=O)C[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000013490423 221270256 /nfs/dbraw/zinc/27/02/56/221270256.db2.gz GKQWMOXIBZCMDJ-OZXSRCGOSA-N 0 0 384.560 5.319 1 30 GKEFRN Cc1nc(-c2ccc(Cl)cc2)sc1[C@@]1(C)CC(c2ccc(C#N)cc2)=NO1 ZINC000013682712 221280580 /nfs/dbraw/zinc/28/05/80/221280580.db2.gz PWTAOSXYEVTLJM-OAQYLSRUSA-N 0 0 393.899 5.683 3 30 GKEFRN CCCCCCCC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 ZINC000014946874 221319136 /nfs/dbraw/zinc/31/91/36/221319136.db2.gz ULWNKRZBEQGCRF-RYYTYMTKSA-N 0 0 384.648 7.885 1 30 GKEFRN N#Cc1c(N)nc(Sc2cccc(Cl)c2)c(C#N)c1-c1ccc(Cl)cc1 ZINC000028567395 221679571 /nfs/dbraw/zinc/67/95/71/221679571.db2.gz QXCPLFIQRSHLDH-UHFFFAOYSA-N 0 0 397.290 5.532 1 30 GKEFRN CCC1(CC)CS/C(=N\c2ccccc2C(C)C)N(C(=S)SC)C1 ZINC000028822589 221683800 /nfs/dbraw/zinc/68/38/00/221683800.db2.gz DXKOBTCZRMSTAD-JZJYNLBNSA-N 0 0 380.648 6.301 1 30 GKEFRN O=C1C=C(c2ccc(Oc3ccccc3)cc2)C[C@@H](c2ccc3c(c2)OCO3)C1 ZINC000036382234 221856103 /nfs/dbraw/zinc/85/61/03/221856103.db2.gz LJRIUWMGSMFFMF-HXUWFJFHSA-N 0 0 384.431 5.738 3 30 GKEFRN COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2F)cc1OC ZINC000040874858 221933850 /nfs/dbraw/zinc/93/38/50/221933850.db2.gz MEAHLUNWZGONEH-UHFFFAOYSA-N 0 0 388.402 5.001 1 30 GKEFRN C=CCOC(=O)CCCNC(=O)C(=O)CCCCCCCCCCCCCC ZINC000042887880 221944945 /nfs/dbraw/zinc/94/49/45/221944945.db2.gz NCGQJUXYFOTZRW-UHFFFAOYSA-N 0 0 395.584 5.272 1 30 in-vivo GKEFRN CCCCCCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC ZINC000064446880 222070466 /nfs/dbraw/zinc/07/04/66/222070466.db2.gz IGJIEJMLPNRSSA-IBGZPJMESA-N 0 0 385.589 6.144 1 30 GKEFRN CCCCCCCCNc1ccc(C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000064560217 222073743 /nfs/dbraw/zinc/07/37/43/222073743.db2.gz VRSYFGNXHFZFQC-GOTSBHOMSA-N 0 0 383.963 7.099 1 30 GKEFRN COc1ccc(/C=C/C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1OC ZINC000064559671 222074078 /nfs/dbraw/zinc/07/40/78/222074078.db2.gz LBPITABEIGPUHH-CSKARUKUSA-N 0 0 392.539 6.257 1 30 GKEFRN CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(C)C ZINC000066112200 222137069 /nfs/dbraw/zinc/13/70/69/222137069.db2.gz KAIAWPDNLFZKBM-QXMHVHEDSA-N 0 0 379.673 8.109 1 30 GKEFRN CCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCCCCCCC(=O)OCC ZINC000066103823 222137428 /nfs/dbraw/zinc/13/74/28/222137428.db2.gz PIJCEZOSZITTQT-NHCUHLMSSA-N 0 0 384.601 6.551 1 30 GKEFRN CCCCCCCCN1CCc2c(c3cc(Br)ccc3n2C)C1 ZINC000071332340 222181598 /nfs/dbraw/zinc/18/15/98/222181598.db2.gz SOEVEYPBDDOPNL-UHFFFAOYSA-N 0 0 377.370 5.659 1 30 GKEFRN CCCCCCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1 ZINC000072179097 222217039 /nfs/dbraw/zinc/21/70/39/222217039.db2.gz BZNWWSOUHIXXLQ-UHFFFAOYSA-N 0 0 383.499 5.172 1 30 GKEFRN Cc1cccc2cc(/C=C/C(=O)c3ccc(Br)s3)c(Cl)nc12 ZINC000073224763 222268434 /nfs/dbraw/zinc/26/84/34/222268434.db2.gz YBMZKYUZXBIAHJ-AATRIKPKSA-N 0 0 392.705 5.917 1 30 GKEFRN Cc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1C(=O)CC(C)(C)CC1=O ZINC000087672122 222328057 /nfs/dbraw/zinc/32/80/57/222328057.db2.gz WKESVSRLYSGBQM-HXUWFJFHSA-N 0 0 380.484 5.315 1 30 GKEFRN Cc1ccc2nc(Cl)c(/C=C/C(=O)c3sccc3Br)cc2c1 ZINC000073224785 222268887 /nfs/dbraw/zinc/26/88/87/222268887.db2.gz ZUKGQDHVHIGINL-HWKANZROSA-N 0 0 392.705 5.917 1 30 GKEFRN Cc1ccc2cc(/C=C/C(=O)c3cc(Cl)sc3Cl)c(Cl)nc2c1 ZINC000073240362 222269107 /nfs/dbraw/zinc/26/91/07/222269107.db2.gz DLEVAYAWMCJTTK-SNAWJCMRSA-N 0 0 382.699 6.461 1 30 GKEFRN Cc1ccc([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc43)c2=O)cc1 ZINC000073296173 222269808 /nfs/dbraw/zinc/26/98/08/222269808.db2.gz KILGHCQKPOPUTR-NRFANRHFSA-N 0 0 399.881 5.062 1 30 GKEFRN CCCCCCCCCCCCCCCC[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000073371580 222270529 /nfs/dbraw/zinc/27/05/29/222270529.db2.gz HQOKCCMTRLZZBE-UHFFFAOYSA-O 0 0 392.585 6.376 1 30 GKEFRN CC[C@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084669138 222319133 /nfs/dbraw/zinc/31/91/33/222319133.db2.gz SJYGHTUQRHIRJR-WUYCRTRWSA-N 0 0 398.675 7.987 1 30 GKEFRN COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2sccc2N)cc1 ZINC000095596223 222357670 /nfs/dbraw/zinc/35/76/70/222357670.db2.gz BIPDSXLAECZTMO-ZHACJKMWSA-N 0 0 386.476 5.450 1 30 GKEFRN CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4ccccc4[C@H]3CC[C@@]21C)(CC)CC ZINC000195479109 222567248 /nfs/dbraw/zinc/56/72/48/222567248.db2.gz ZPFIZCMUMDVBFE-PUHDZGQXSA-N 0 0 394.675 6.325 1 30 GKEFRN COc1ccc(/C=N/OCc2ccc(F)cc2Cl)cc1OCc1ccccc1 ZINC000003341213 523452634 /nfs/dbraw/zinc/45/26/34/523452634.db2.gz WYXOMJICRDLMOV-DHRITJCHSA-N 0 0 399.849 5.617 1 30 GKEFRN C=C1CC[C@@H]2[C@](C)(CC[C@H]3OC=CC[C@]32C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O ZINC000003994487 560193143 /nfs/dbraw/zinc/19/31/43/560193143.db2.gz SCHPGLGCBCJZKD-YYHYCTJNSA-N 0 0 398.543 5.499 1 30 in-vitro GKEFRN CC[C@H](C)CC[C@]1(C)O[C@H]1c1c2[nH]c3c(c2cc(O)c1C)c(CO)ccc3O ZINC000005599245 560202490 /nfs/dbraw/zinc/20/24/90/560202490.db2.gz MBSCZZAHNJORIK-HVGVKYOCSA-N 0 0 383.488 5.189 1 30 in-vitro GKEFRN CC[C@H](C)CC[C@@]1(C)O[C@H]1c1c2[nH]c3c(c2cc(O)c1C)c(CO)ccc3O ZINC000005599244 560202528 /nfs/dbraw/zinc/20/25/28/560202528.db2.gz MBSCZZAHNJORIK-PVKVWUIVSA-N 0 0 383.488 5.189 1 30 in-vitro GKEFRN CC(C)=CC(=O)/C=C(\C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@H]1C ZINC000015120170 560228642 /nfs/dbraw/zinc/22/86/42/560228642.db2.gz NWTCYOAKBSTWBB-NDIQIQBTSA-N 0 0 396.483 5.405 1 30 in-vitro GKEFRN CCCCC/C=C\C/C=C\CCCCCC=CC(=O)C[C@H](O)COC(C)=O ZINC000013327029 571697162 /nfs/dbraw/zinc/69/71/62/571697162.db2.gz YLWJMUPPJKELEC-SEABYAGLSA-N 0 0 378.553 5.459 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)CCCCC ZINC000085836198 571789460 /nfs/dbraw/zinc/78/94/60/571789460.db2.gz AZPCZHMEQBFZQM-RUZDIDTESA-N 0 0 396.700 8.538 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCCC[C@](C)(O)CCCC ZINC000086051901 571794835 /nfs/dbraw/zinc/79/48/35/571794835.db2.gz ARDDYMQZJBTFEB-AREMUKBSSA-N 0 0 382.717 9.359 1 30 endogenous,in-man GKEFRN CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 ZINC000013485708 574413283 /nfs/dbraw/zinc/41/32/83/574413283.db2.gz CKZQOSCRZFMJSZ-IHLLOCCUSA-N 0 0 380.484 5.150 1 30 endogenous,in-man GKEFRN C=C1CC(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3 ZINC000013796830 581093115 /nfs/dbraw/zinc/09/31/15/581093115.db2.gz VVZDMFDMLBMVHA-DEOSSOPVSA-N 0 0 387.910 7.096 1 30 GKEFRN Cc1c2sc3c(c2nc(Cl)c1C#N)[C@H](c1ccccc1Cl)CC(=O)N3 ZINC000045258836 581093725 /nfs/dbraw/zinc/09/37/25/581093725.db2.gz RWOFRSMYUDDPAI-JTQLQIEISA-N 0 0 388.279 5.257 1 30 GKEFRN O=C(CCCCCCc1nc(-c2ccc(-c3ccccc3)cc2)cs1)NO ZINC000013554058 581101968 /nfs/dbraw/zinc/10/19/68/581101968.db2.gz VWBBPADKULAZAT-UHFFFAOYSA-N 0 0 380.513 5.476 1 30 GKEFRN c1ccc(/N=C2/SC(c3ccccc3)(c3ccccc3)c3ccccc32)cc1 ZINC000017222223 210207279 /nfs/dbraw/zinc/20/72/79/210207279.db2.gz DPZATZZHSHMPRC-IMVLJIQESA-N 0 0 377.512 6.804 1 30 GKEFRN C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CCc1ccccc1)CC1=CC(=O)CC[C@@]13C ZINC000013742313 210088579 /nfs/dbraw/zinc/08/85/79/210088579.db2.gz WFSMLUZTOHJLKX-HXTWUXIJSA-N 0 0 390.567 5.946 1 30 GKEFRN N#Cc1ccc2[nH]c(-c3ccc4[nH]c(-c5cccc6ccccc65)nc4c3)nc2c1 ZINC000013652026 210076466 /nfs/dbraw/zinc/07/64/66/210076466.db2.gz XSEINBNNPFKLJV-UHFFFAOYSA-N 0 0 385.430 5.798 1 30 GKEFRN CCCCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(=S)N2 ZINC000013488913 210063261 /nfs/dbraw/zinc/06/32/61/210063261.db2.gz ODXOMIJQMWERID-UHFFFAOYSA-N 0 0 380.582 6.584 1 30 GKEFRN CSCSC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O ZINC000013454690 210061263 /nfs/dbraw/zinc/06/12/63/210061263.db2.gz AQKHVEBHRTWEDJ-VMRCMBGLSA-N 0 0 378.603 5.469 1 30 GKEFRN C=C1C[C@]2(CC[C@]3(CC[C@H](CCCO)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C ZINC000085547241 291143742 /nfs/dbraw/zinc/14/37/42/291143742.db2.gz YLTJBEGVSKACSO-CAJPTJPZSA-N 0 0 386.620 6.276 1 30 biogenic,in-vitro GKEFRN C=C1C=C2[C@@]3(CC[C@H](CCCO)C3)CC[C@H](C3CCCCC3)[C@@]2(C)[C@H]2[C@@H]1C2(C)C ZINC000085545247 291143042 /nfs/dbraw/zinc/14/30/42/291143042.db2.gz IFGKWQQLRNDJQF-MPRNKZRESA-N 0 0 396.659 7.310 1 30 biogenic,in-vitro GKEFRN C=C1C=C2[C@@]3(CC[C@H](CCCO)C3)CC3(CCCC3)[C@H](C)[C@@]2(C)[C@H]2[C@@H]1C2(C)C ZINC000085545217 291143047 /nfs/dbraw/zinc/14/30/47/291143047.db2.gz AQAUUHBWXZLLDB-LXXJEVCASA-N 0 0 382.632 6.920 1 30 biogenic,in-vitro GKEFRN CCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1OC(C)=O ZINC000087529332 291147235 /nfs/dbraw/zinc/14/72/35/291147235.db2.gz QIOIOJNMBXOYMA-HJWRWDBZSA-N 0 0 376.537 6.433 1 30 biogenic,in-vitro GKEFRN CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OC3CCCC3)c2)CCCC1 ZINC000085630082 291147236 /nfs/dbraw/zinc/14/72/36/291147236.db2.gz NTPCNWPSDSYSPD-NBVRZTHBSA-N 0 0 384.560 6.522 1 30 biogenic,in-vitro GKEFRN N#Cc1ccc(Oc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1 ZINC000001648561 212252522 /nfs/dbraw/zinc/25/25/22/212252522.db2.gz KDJCGHYRLYAELA-UHFFFAOYSA-N 0 0 391.352 5.980 1 30 GKEFRN CCCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](C)COC(C)=O ZINC000044404451 209196011 /nfs/dbraw/zinc/19/60/11/209196011.db2.gz HMEVPMUFHLUBFU-KGAYOUTBSA-N 0 0 395.628 6.482 1 30 GKEFRN Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(-c3ccsc3)c2)n1 ZINC000029125485 209180378 /nfs/dbraw/zinc/18/03/78/209180378.db2.gz SHBDYYCOXQPNIW-UHFFFAOYSA-N 0 0 382.410 5.790 1 30 GKEFRN C=CCOc1ccc2c(c1)CCc1ccccc1C(CC)=C2c1ccc(O)cc1 ZINC000033889732 212111417 /nfs/dbraw/zinc/11/14/17/212111417.db2.gz RQYHNYFQKRPPOT-UHFFFAOYSA-N 0 0 382.503 6.425 1 30 GKEFRN C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1 ZINC000029242277 212109718 /nfs/dbraw/zinc/10/97/18/212109718.db2.gz VYPHLXZNERUNGJ-UHFFFAOYSA-N 0 0 393.752 5.084 1 30 GKEFRN C=CCOC(=O)N[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](C)/C=C/CC(=O)OC ZINC000066148849 212076391 /nfs/dbraw/zinc/07/63/91/212076391.db2.gz XFVGFGDOAUASPM-CWTAYUNBSA-N 0 0 393.483 5.062 1 30 GKEFRN Fc1cccc(Cl)c1-c1nc(-c2ccc(C#CC3CCCCC3)nc2)c[nH]1 ZINC000064559498 212074842 /nfs/dbraw/zinc/07/48/42/212074842.db2.gz DHJWDOGRVAOMRK-UHFFFAOYSA-N 0 0 379.866 5.863 1 30 GKEFRN C=CCCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C ZINC000045367251 212043361 /nfs/dbraw/zinc/04/33/61/212043361.db2.gz WYDMHZLLXAXGLZ-UHFFFAOYSA-N 0 0 376.500 5.723 1 30 GKEFRN C=C1CC[C@H]2C[C@H]1C(C)(C)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C=C2C ZINC000040424465 212040381 /nfs/dbraw/zinc/04/03/81/212040381.db2.gz GSGDDCHLPXMRAC-ZSSXACHGSA-N 0 0 382.500 5.372 1 30 GKEFRN C=CC[C@H]1Oc2ccc(OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493633 203776127 /nfs/dbraw/zinc/77/61/27/203776127.db2.gz RLNRYNADPTVFSB-QGZVFWFLSA-N 0 0 377.484 5.988 1 30 GKEFRN C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C ZINC000013813115 203776965 /nfs/dbraw/zinc/77/69/65/203776965.db2.gz MECHNRXZTMCUDQ-NZCDBSKUSA-N 0 0 396.659 7.641 1 30 GKEFRN C/C(=N\O)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000005566146 204140706 /nfs/dbraw/zinc/14/07/06/204140706.db2.gz WNXDHQOVUHWKNN-YSURURNPSA-N 0 0 377.284 5.501 1 30 GKEFRN CN(C)c1ccc(/C=C/C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 ZINC000005596358 204141736 /nfs/dbraw/zinc/14/17/36/204141736.db2.gz IKNKJIBCKVHFEA-SDNWHVSQSA-N 0 0 379.544 5.949 1 30 GKEFRN C[C@]12CC[C@H]3[C@@H](C[C@@H](Cc4ccccc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000013736386 204510047 /nfs/dbraw/zinc/51/00/47/204510047.db2.gz GOFPYVGJAASCMJ-ZOIKUAMBSA-N 0 0 376.540 5.556 1 30 GKEFRN C=CC[C@H]1Oc2ccc(OCC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493635 209162706 /nfs/dbraw/zinc/16/27/06/209162706.db2.gz NYVPFFGPGWDQNH-GOSISDBHSA-N 0 0 391.511 6.378 1 30 GKEFRN C=CC[C@H]1Oc2ccc(CO)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493645 209165112 /nfs/dbraw/zinc/16/51/12/209165112.db2.gz BQDLKNZJOSLJEM-GOSISDBHSA-N 0 0 377.484 5.472 1 30 GKEFRN COc1ccc2cc3c(cc2c1)ncc(C#N)c3Nc1ccc(Cl)cc1Cl ZINC000027419375 204856194 /nfs/dbraw/zinc/85/61/94/204856194.db2.gz ZCPWWSFDWARGNB-UHFFFAOYSA-N 0 0 394.261 6.319 1 30 GKEFRN N#Cc1cnc2cnc(NC3CCCC3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000028529875 204875777 /nfs/dbraw/zinc/87/57/77/204875777.db2.gz UZSGXMBGJBAMDX-UHFFFAOYSA-N 0 0 381.842 5.392 1 30 GKEFRN COc1ccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)cc1 ZINC000028822604 204881997 /nfs/dbraw/zinc/88/19/97/204881997.db2.gz UNJWCCBKNPBZBO-MNDPQUGUSA-N 0 0 380.604 5.330 1 30 GKEFRN CCCCCCCCCCCCCC[NH2+][C@H]1CCCC[C@H]1C[P@@](=O)([O-])O ZINC000036178382 205008548 /nfs/dbraw/zinc/00/85/48/205008548.db2.gz YNUQWTWRORYOFY-SFTDATJTSA-N 0 0 389.561 6.014 1 30 GKEFRN CC(C)[Si](C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000195461873 209135313 /nfs/dbraw/zinc/13/53/13/209135313.db2.gz DMXXIWUCVVEQKF-WJGLBBAVSA-N 0 0 396.647 5.640 1 30 GKEFRN C=C[Si](C)(C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)CC ZINC000195478749 209136437 /nfs/dbraw/zinc/13/64/37/209136437.db2.gz IJJVKDGLHWCWPT-ZKVQOGCXSA-N 0 0 394.631 5.346 1 30 GKEFRN CC(C)(C)c1cc(/C=C2\C(=O)ON=C2c2cccs2)cc(C(C)(C)C)c1O ZINC000040684942 205067874 /nfs/dbraw/zinc/06/78/74/205067874.db2.gz APSYDYIUZSZKTD-UVTDQMKNSA-N 0 0 383.513 5.393 1 30 GKEFRN CCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)cc1 ZINC000043676907 205083424 /nfs/dbraw/zinc/08/34/24/205083424.db2.gz HJGYCVSNMOFJDP-UHFFFAOYSA-N 0 0 375.597 7.366 1 30 GKEFRN CCCCCCCCOC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccn1 ZINC000043397097 205083798 /nfs/dbraw/zinc/08/37/98/205083798.db2.gz DJCKFBBDVLDXBR-AZZGVMCLSA-N 0 0 387.480 5.295 1 30 GKEFRN CCCCCCCC/C=C\CCCCCCCCCCCCOC(CO)CO ZINC000043393429 205083926 /nfs/dbraw/zinc/08/39/26/205083926.db2.gz QMAKHKFMKHNKIW-KTKRTIGZSA-N 0 0 398.672 6.954 1 30 GKEFRN CC1=C(/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2F)C(C)(C)CC[C@H]1O ZINC000040864432 205074206 /nfs/dbraw/zinc/07/42/06/205074206.db2.gz GEDZSPSXDFIJGT-YEXVIPRDSA-N 0 0 382.397 5.480 1 30 GKEFRN O=C(/C=C/c1ccccc1Br)/C=C/c1ccccc1Br ZINC000040979901 205077521 /nfs/dbraw/zinc/07/75/21/205077521.db2.gz USWOVAGRUBOXNT-WGDLNXRISA-N 0 0 392.090 5.507 1 30 GKEFRN CC(C)c1cccc(C(C)C)c1NC(=S)N/N=C/c1ccc2ccccc2n1 ZINC000049114117 205127071 /nfs/dbraw/zinc/12/70/71/205127071.db2.gz HZQDDJANGCUOOY-ZVHZXABRSA-N 0 0 390.556 5.802 1 30 GKEFRN Cc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)c1 ZINC000053230859 205134547 /nfs/dbraw/zinc/13/45/47/205134547.db2.gz GZDQOLCVFYDMOU-UHFFFAOYSA-N 0 0 384.395 5.491 1 30 GKEFRN CCCC1=C(OC)C(CCC)(CCC)[C@H]2OC(c3ccccc3)=CC(=O)C2C1=O ZINC000053175321 205134666 /nfs/dbraw/zinc/13/46/66/205134666.db2.gz GIYALFMTEVRGBE-DEOSSOPVSA-N 0 0 396.527 6.108 1 30 GKEFRN Cc1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc3ccccc32)c(C)c1 ZINC000053295019 205135172 /nfs/dbraw/zinc/13/51/72/205135172.db2.gz SYACPOOYYMFXGC-UHFFFAOYSA-N 0 0 380.451 5.963 1 30 GKEFRN N#Cc1ccc(C(=O)N2CC[C@@H]3C[C@H]2c2cc(-c4ccc(F)cc4)ccc23)cc1 ZINC000061942593 205184615 /nfs/dbraw/zinc/18/46/15/205184615.db2.gz XLYIAYMTZLJVFW-YKSBVNFPSA-N 0 0 382.438 5.439 1 30 GKEFRN COc1ccc(-c2coc3c2cccc3C(=O)NCc2cccs2)c(C)c1 ZINC000061928887 205184619 /nfs/dbraw/zinc/18/46/19/205184619.db2.gz YEJIYYKOGSTDFZ-UHFFFAOYSA-N 0 0 377.465 5.983 3 30 GKEFRN C=C1C(C)=C(C(=O)c2ccccc2)C(=O)N1c1cc(C(F)(F)F)ccc1Cl ZINC000064510657 205191053 /nfs/dbraw/zinc/19/10/53/205191053.db2.gz KOUDOEGPWHCGGQ-UHFFFAOYSA-N 0 0 391.776 5.419 1 30 GKEFRN CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)OC)cc21 ZINC000072106202 205302691 /nfs/dbraw/zinc/30/26/91/205302691.db2.gz AKOXZFJZEKKQHB-UHFFFAOYSA-N 0 0 395.499 5.519 1 30 GKEFRN CCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@@H](C)C(=O)OC)cc21 ZINC000072105936 205303724 /nfs/dbraw/zinc/30/37/24/205303724.db2.gz CRWYRFRHYWAFHV-QGZVFWFLSA-N 0 0 399.962 7.085 1 30 GKEFRN Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@@H]2C)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072103073 205303981 /nfs/dbraw/zinc/30/39/81/205303981.db2.gz MHGRGOPWFCORLD-KUPRZKKOSA-N 0 0 394.302 5.498 1 30 GKEFRN N#Cc1ccc(-c2nc3ccc(Cl)cn3c2Cc2cccc(Cl)c2)cc1 ZINC000072137738 205308187 /nfs/dbraw/zinc/30/81/87/205308187.db2.gz BXUYOPIOZKOQMQ-UHFFFAOYSA-N 0 0 378.262 5.771 3 30 GKEFRN Cc1ccc(OC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000073138186 205354944 /nfs/dbraw/zinc/35/49/44/205354944.db2.gz BBXNOXLSDZESTI-UHFFFAOYSA-N 0 0 386.472 5.765 1 30 GKEFRN O=C(C=Cc1ccc(C=C2SC(=S)NC2=O)cc1)c1cccc(Cl)c1 ZINC000084688594 205399078 /nfs/dbraw/zinc/39/90/78/205399078.db2.gz VQQRXSYIRIZXPZ-GEALHNJRSA-N 0 0 385.897 5.565 1 30 GKEFRN CC1(C)CC(=O)C([C@@H]2c3cccc(F)c3OC3=C2C(=O)CC(C)(C)C3)C(=O)C1 ZINC000101200459 205618432 /nfs/dbraw/zinc/61/84/32/205618432.db2.gz ZQXRQYWEAHNUKC-SFHVURJKSA-N 0 0 384.447 5.146 1 30 GKEFRN CCC1C(=O)c2c(=O)cc(-c3ccc4ccccc4c3)oc2C(CC)(CC)C1=O ZINC000102809877 205635510 /nfs/dbraw/zinc/63/55/10/205635510.db2.gz QNXBXKVCNRNFLT-UHFFFAOYSA-N 0 0 388.463 5.780 1 30 GKEFRN CC(=O)O[C@H]1/C(C(C)C)=C/C=C(\C)CC/C=C(\C)CC[C@@H]2O[C@]2(C)[C@H]1C(C)=O ZINC000169293346 205825053 /nfs/dbraw/zinc/82/50/53/205825053.db2.gz CLNOLKVURQCKGV-VXDPYIAGSA-N 0 0 388.548 5.330 1 30 GKEFRN C=C[C@@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(OCc2ccccc2)c(O)c1 ZINC000043120175 206194956 /nfs/dbraw/zinc/19/49/56/206194956.db2.gz SMMHDAROGQOVQX-VWTQUNACSA-N 0 0 390.567 7.498 1 30 GKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@H]3[C@H]2CC[C@@H]3CCCCC(C)(C)O)C[C@H]1O ZINC000045339910 206195162 /nfs/dbraw/zinc/19/51/62/206195162.db2.gz QLWQDZYKUNIPIY-OKIQOVQXSA-N 0 0 388.592 5.069 1 30 GKEFRN C=CC[C@@H]1Oc2cccc(C(=O)OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493622 206246516 /nfs/dbraw/zinc/24/65/16/206246516.db2.gz ATDPSUIIYYUMNQ-SFHVURJKSA-N 0 0 375.468 5.757 1 30 GKEFRN C=CC[C@H]1Oc2ccc(Cl)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493627 206246581 /nfs/dbraw/zinc/24/65/81/206246581.db2.gz KSRJOQNNZWTUHC-QGZVFWFLSA-N 0 0 381.903 6.633 1 30 GKEFRN CCOC(=O)c1ccc(C#Cc2ccc3c(c2)N(C(C)C)CCC3(C)C)cc1 ZINC000026474018 206254514 /nfs/dbraw/zinc/25/45/14/206254514.db2.gz MCCAAFRQTLZRGO-UHFFFAOYSA-N 0 0 375.512 5.159 1 30 GKEFRN C=CCOc1ccc(-c2nc3n(c2-c2ccc(OCC=C)cc2)CCS3)cc1 ZINC000034079730 206257209 /nfs/dbraw/zinc/25/72/09/206257209.db2.gz XKKSMWZNILDVME-UHFFFAOYSA-N 0 0 390.508 5.452 1 30 GKEFRN C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@]2(C)C/C=C(\CCOC(C)=O)COC(C)=O ZINC000014927935 206247388 /nfs/dbraw/zinc/24/73/88/206247388.db2.gz CCZFRRDGJIMVHP-ZTWXCTJFSA-N 0 0 390.564 5.618 1 30 GKEFRN C=CC[C@@H](O)[C@H](Cc1cnc2ccccc2c1)[C@H](/C=C/CCCC)c1ccccc1 ZINC000013828807 206247784 /nfs/dbraw/zinc/24/77/84/206247784.db2.gz RZEFSPAEMIVYCK-MRDMFFMCSA-N 0 0 399.578 6.861 1 30 GKEFRN C=CCC[C@H](On1c(=S)scc1-c1ccc(Cl)cc1)c1ccccc1 ZINC000001656820 206248687 /nfs/dbraw/zinc/24/86/87/206248687.db2.gz KWTGPNZAKZACBM-IBGZPJMESA-N 0 0 387.957 6.736 1 30 GKEFRN C=CC(C)(C)c1cc(O)c2oc3c(ccc4c3OC(C)(C)C=C4)c(=O)c2c1O ZINC000015252036 206261680 /nfs/dbraw/zinc/26/16/80/206261680.db2.gz ASXVMGWYMBILOY-UHFFFAOYSA-N 0 0 378.424 5.005 1 30 GKEFRN CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000006262809 206261755 /nfs/dbraw/zinc/26/17/55/206261755.db2.gz OEUNIWGBYMEXOA-GXZPRZHNSA-N 0 0 398.631 6.344 1 30 GKEFRN CC(C)=N[C@@H](c1ccccc1Cl)c1cc(Cl)ccc1-n1c(C)nnc1C ZINC000169319833 211633668 /nfs/dbraw/zinc/63/36/68/211633668.db2.gz CJWYDYHAYRVVDH-FQEVSTJZSA-N 0 0 387.314 5.761 1 30 GKEFRN O=C1CC2(CCC2)CC2=C1[C@H](C1C(=O)CC3(CCC3)CC1=O)c1ccccc1O2 ZINC000001489926 206384195 /nfs/dbraw/zinc/38/41/95/206384195.db2.gz CACDPSGACXRJRO-NRFANRHFSA-N 0 0 390.479 5.295 1 30 GKEFRN Cc1cccc(NC(=O)[C@@]2(C#N)[C@H](c3ccccc3)[C@@]2(C)C(=O)c2ccccc2)c1 ZINC000004751700 206551923 /nfs/dbraw/zinc/55/19/23/206551923.db2.gz ACLHWTNOKIPEGY-ZSQFBXSQSA-N 0 0 394.474 5.130 2 30 GKEFRN C[C@]12CC[C@H]3[C@@H](C(Cc4ccc(N)cc4)=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000118932829 211473351 /nfs/dbraw/zinc/47/33/51/211473351.db2.gz KIOCIZQSIWLMRI-AEFDYNLKSA-N 0 0 389.539 5.059 1 30 GKEFRN N#Cc1c(NC(=O)c2cccc(OCC3CCCC3)c2)sc2c1CCCC2 ZINC000103264044 211427255 /nfs/dbraw/zinc/42/72/55/211427255.db2.gz PWAULWVARMVFJU-UHFFFAOYSA-N 0 0 380.513 5.320 1 30 GKEFRN CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2[C@H](C)CCC[C@H]2C)cc1C ZINC000101803279 211403524 /nfs/dbraw/zinc/40/35/24/211403524.db2.gz KBZWJUGRHQESIP-OHJTVKIKSA-N 0 0 399.560 5.611 1 30 GKEFRN CCCCCCCCCCSc1ncnc2c1ncn2[C@@H]1CCC[C@H]1O ZINC000095605255 211282272 /nfs/dbraw/zinc/28/22/72/211282272.db2.gz UGVLIGFYDSZLHC-IAGOWNOFSA-N 0 0 376.570 5.145 1 30 GKEFRN CC(C)(C)c1ccc(/C=C2\CCC3=CC4(CC[C@]3(C)C2=O)SCCS4)cc1 ZINC000071316285 211045644 /nfs/dbraw/zinc/04/56/44/211045644.db2.gz NOBDZLMDWASOAJ-ZGSOLVRCSA-N 0 0 398.637 6.633 1 30 GKEFRN Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000071315859 211043582 /nfs/dbraw/zinc/04/35/82/211043582.db2.gz VUSUURJISNOUSP-ZVHZXABRSA-N 0 0 389.842 5.033 1 30 GKEFRN Cn1cccc1C=NNc1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000058581809 210922400 /nfs/dbraw/zinc/92/24/00/210922400.db2.gz GFZPJUPDDOZXPE-PGGKNCGUSA-N 0 0 386.299 5.057 1 30 GKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)n1cc(CCC)nn1 ZINC000043589909 210807791 /nfs/dbraw/zinc/80/77/91/210807791.db2.gz DNPMMPBJCMIMHE-WEBCQVJHSA-N 0 0 393.616 5.382 1 30 GKEFRN C[C@](O)(CSc1ccccc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1 ZINC000034801491 210666789 /nfs/dbraw/zinc/66/67/89/210666789.db2.gz SCKKZFNCYSPGLW-SFHVURJKSA-N 0 0 376.403 5.058 1 30 GKEFRN CCCCN(CCCC)c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1 ZINC000034799880 210666893 /nfs/dbraw/zinc/66/68/93/210666893.db2.gz 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ZINC000029233781 207359213 /nfs/dbraw/zinc/35/92/13/207359213.db2.gz ISAPUGQAIWDPCS-UHFFFAOYSA-N 0 0 395.793 5.488 1 30 GKEFRN CCCCCCCCCC[C@H](CC)C(=O)Nc1c(OC)cc(OC)cc1OC ZINC000036349493 207522004 /nfs/dbraw/zinc/52/20/04/207522004.db2.gz ZNOUNDBSMRBMSB-SFHVURJKSA-N 0 0 393.568 6.208 1 30 GKEFRN Cc1cnc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)s1 ZINC000040568657 207603700 /nfs/dbraw/zinc/60/37/00/207603700.db2.gz SSTVYDAFFIZWSA-UHFFFAOYSA-N 0 0 392.915 5.551 1 30 GKEFRN CCCCCCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC ZINC000064446883 207799088 /nfs/dbraw/zinc/79/90/88/207799088.db2.gz IGJIEJMLPNRSSA-LJQANCHMSA-N 0 0 385.589 6.144 1 30 GKEFRN CCCC[C@@]12Cc3cc(C#N)ccc3[C@@H](O1)c1c(cc(-c3ccccc3)oc1=O)O2 ZINC000066148058 207880970 /nfs/dbraw/zinc/88/09/70/207880970.db2.gz CSXNBLNPQHJLEI-NOZRDPDXSA-N 0 0 399.446 5.119 1 30 GKEFRN COc1ccc(/C=C/C(=O)c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)cc1 ZINC000073196701 208034812 /nfs/dbraw/zinc/03/48/12/208034812.db2.gz ILVFLYQJZRNMLX-FRKPEAEDSA-N 0 0 386.451 5.544 1 30 GKEFRN COc1cc2ncc(C#N)c(Nc3ccc(-c4ccccc4)cc3)c2cc1OC ZINC000029209979 210542095 /nfs/dbraw/zinc/54/20/95/210542095.db2.gz GMNDFEFAGSWDBJ-UHFFFAOYSA-N 0 0 381.435 5.534 1 30 GKEFRN N#Cc1cccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)c1 ZINC000095561283 208231872 /nfs/dbraw/zinc/23/18/72/208231872.db2.gz RQKNXSZWUIQSEC-NHDPSOOVSA-N 0 0 386.838 5.283 1 30 GKEFRN C[C@]12C=CC3=CC4=C(CCCC4=O)O[C@H]3[C@@H]1CC[C@@H]2c1ccc2ccncc2c1 ZINC000095562837 208232012 /nfs/dbraw/zinc/23/20/12/208232012.db2.gz LMFLXNZNMIGCQQ-USXZWKKNSA-N 0 0 383.491 5.637 1 30 GKEFRN O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\c1ccccc1Cl ZINC000095596997 208236985 /nfs/dbraw/zinc/23/69/85/208236985.db2.gz SYCROXLXFQUGDV-YBEGLDIGSA-N 0 0 397.912 5.355 1 30 GKEFRN COc1ccccc1Cc1c(-c2ccc(C#N)cc2)nc2c3ccccc3ccn12 ZINC000095598903 208237862 /nfs/dbraw/zinc/23/78/62/208237862.db2.gz MNWSCVGXLSUHMW-UHFFFAOYSA-N 0 0 389.458 5.626 3 30 GKEFRN CCCCn1c(/N=C/c2ccc(Br)cc2)c(C#N)sc1=S ZINC000096913997 208327118 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6.111 1 30 GKEFRN CN(C)/C=N/c1c(Cl)cc(NCc2ccc(N(C)C)cc2Cl)cc1Cl ZINC000101228931 208390109 /nfs/dbraw/zinc/39/01/09/208390109.db2.gz BONCSXHFZLDVKY-FOKLQQMPSA-N 0 0 399.753 5.546 1 30 GKEFRN CC(=O)O[C@H]1/C(C(C)C)=C\C=C(/C)CC/C=C(\C)CC[C@@H]2O[C@]2(C)[C@H]1C(C)=O ZINC000101704663 208396503 /nfs/dbraw/zinc/39/65/03/208396503.db2.gz CLNOLKVURQCKGV-HIRIFFSGSA-N 0 0 388.548 5.330 1 30 GKEFRN C[C@@H]1CCC[C@@H](C)N1/C(=N\O)c1ccnc(Oc2ccc(F)c(Cl)c2)c1 ZINC000101801071 208398198 /nfs/dbraw/zinc/39/81/98/208398198.db2.gz UALCDNOMJZBSKJ-XXVYAKAVSA-N 0 0 377.847 5.065 1 30 GKEFRN N#Cc1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000103252002 208421487 /nfs/dbraw/zinc/42/14/87/208421487.db2.gz ZHLYXVDMJZZPGR-UHFFFAOYSA-N 0 0 377.241 5.240 1 30 GKEFRN CC(C)(C)c1cc2c(c(C#N)c1)[C@](c1ccccc1)(c1ccccc1C#N)OC2=O ZINC000005714749 220895129 /nfs/dbraw/zinc/89/51/29/220895129.db2.gz GMLZYLBFROZKDC-SANMLTNESA-N 0 0 392.458 5.190 1 30 GKEFRN CCCC[C@H]1Cc2cc(OC)ccc2-c2c(C#N)c3cc(OC)c(OC)cc3n21 ZINC000013606384 221277110 /nfs/dbraw/zinc/27/71/10/221277110.db2.gz HBWZGPFPODIPLV-INIZCTEOSA-N 0 0 390.483 5.493 1 30 GKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)CN(c1ccc(F)cc1)C2 ZINC000064560735 136156858 /nfs/dbraw/zinc/15/68/58/136156858.db2.gz LTTSWPKXUCHYDE-UHFFFAOYSA-N 0 0 384.882 5.406 1 30 GKEFRN N#Cc1c(-c2ccccc2)nc(Nc2ccc(Cl)cc2)nc1N1CCCCC1 ZINC000095591718 136182368 /nfs/dbraw/zinc/18/23/68/136182368.db2.gz QFJVYWLHBVJGOP-UHFFFAOYSA-N 0 0 389.890 5.403 1 30 GKEFRN O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1sccc1Br ZINC000103221442 136190889 /nfs/dbraw/zinc/19/08/89/136190889.db2.gz FHVFZADSMARYPO-RMKNXTFCSA-N 0 0 376.319 5.397 1 30 GKEFRN N#Cc1c2cccc(Cl)n2c(NCCc2ccccc2)c1-c1ccc(F)cc1 ZINC000036185175 221846766 /nfs/dbraw/zinc/84/67/66/221846766.db2.gz FPEISPDHTIDAMY-UHFFFAOYSA-N 0 0 389.861 5.925 1 30 GKEFRN CC(=O)N1Cc2cc(-c3ccc(C#N)cc3)ccc2CCc2cc(Cl)ccc21 ZINC000036311166 221850017 /nfs/dbraw/zinc/85/00/17/221850017.db2.gz IFFJTEDPKBVRRA-UHFFFAOYSA-N 0 0 386.882 5.530 1 30 GKEFRN COc1ccc([C@]23Cc4c5ccccc5ccc4[C@H](O2)C2=C(CCCC2=O)O3)cc1 ZINC000036379256 221855266 /nfs/dbraw/zinc/85/52/66/221855266.db2.gz QMHQTDFNLXXCTK-UIOOFZCWSA-N 0 0 398.458 5.353 1 30 GKEFRN CCO[P@]1(=O)OC(c2ccccc2)=C(C#Cc2ccccc2)c2ccccc21 ZINC000039365718 221888268 /nfs/dbraw/zinc/88/82/68/221888268.db2.gz ZENAYJWZMBEBIW-NDEPHWFRSA-N 0 0 386.387 5.492 1 30 GKEFRN COc1ccc(-c2cncc(C#N)c2Nc2cc3cc[nH]c3c(C)c2)cc1OC ZINC000040429036 221922925 /nfs/dbraw/zinc/92/29/25/221922925.db2.gz IZWBUZBLTONUFH-UHFFFAOYSA-N 0 0 384.439 5.171 1 30 GKEFRN CCCCCCCCCCCCCCCCNc1ccc(COC(C)=O)cc1 ZINC000042920417 221944870 /nfs/dbraw/zinc/94/48/70/221944870.db2.gz NLRQLGRYHWIVDJ-UHFFFAOYSA-N 0 0 389.624 7.643 1 30 GKEFRN CCCCCCCCCCCCCCCCNc1cccc(C(=O)OCC)c1 ZINC000044182072 221951684 /nfs/dbraw/zinc/95/16/84/221951684.db2.gz VGCWDPSEZSPOQV-UHFFFAOYSA-N 0 0 389.624 7.757 1 30 GKEFRN CCCCCCCCCCCCOc1ccc(NC(=O)ON=C(C)C)cc1 ZINC000049766321 222001760 /nfs/dbraw/zinc/00/17/60/222001760.db2.gz LACDBVIAHDBHQZ-UHFFFAOYSA-N 0 0 376.541 6.931 1 30 GKEFRN CN(C)c1ccc(/C=N/c2nnc(Cn3c4ccccc4c4ccccc43)o2)cc1 ZINC000053298415 222009781 /nfs/dbraw/zinc/00/97/81/222009781.db2.gz GTMHTMVBMJKVJA-MFKUBSTISA-N 0 0 395.466 5.042 1 30 GKEFRN FC(F)(F)c1cc(N=NCC2CCCCC2)c2cccc(C(F)(F)F)c2n1 ZINC000058487586 222053646 /nfs/dbraw/zinc/05/36/46/222053646.db2.gz ABGCPGKINPHLTF-KIBLKLHPSA-N 0 0 389.343 6.250 1 30 GKEFRN Cc1cc2c(cc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(C)(C)CCC2(C)C ZINC000064540009 222071771 /nfs/dbraw/zinc/07/17/71/222071771.db2.gz WVDUOHMRAFYRID-MDZDMXLPSA-N 0 0 377.484 6.148 1 30 GKEFRN [N-]=[N+]=NCCc1c(N=[N+]=[N-])nc2ccc(Cl)cc2c1-c1ccccc1Cl ZINC000066098490 222137856 /nfs/dbraw/zinc/13/78/56/222137856.db2.gz FUWXGIJYJZVZCP-UHFFFAOYSA-N 0 0 384.230 7.003 1 30 GKEFRN C[C@H]1C=C[C@H](C)N1/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 ZINC000072102013 222205866 /nfs/dbraw/zinc/20/58/66/222205866.db2.gz MGSLILPURXKBLB-VNIBXFEXSA-N 0 0 399.450 5.558 1 30 GKEFRN CCCN(CC1CC1)/C(=N\O)c1ccc(C)nc1Oc1ccc(SC)c(C)c1 ZINC000072100920 222206072 /nfs/dbraw/zinc/20/60/72/222206072.db2.gz QVUXGANTGKSCNG-FLFQWRMESA-N 0 0 399.560 5.470 1 30 GKEFRN CC(C)(C)Cn1ccnc1NC(=NC(C)(C)C)Nc1ccc(Cl)c(Cl)c1 ZINC000072118150 222207438 /nfs/dbraw/zinc/20/74/38/222207438.db2.gz LYRXMYNBSVGCFZ-UHFFFAOYSA-N 0 0 396.366 5.724 1 30 GKEFRN Cc1ccc(/C(=N/O)N2[C@H](C)CC[C@H]2C)c(Oc2ccc3ccccc3c2)n1 ZINC000072182819 222216431 /nfs/dbraw/zinc/21/64/31/222216431.db2.gz HPTFHFSWOFWEBQ-JYORJYBGSA-N 0 0 375.472 5.344 1 30 GKEFRN Oc1ccc(Cl)cc1/C=N/c1ccccc1NC(=S)Nc1ccccc1 ZINC000072180027 222217103 /nfs/dbraw/zinc/21/71/03/222217103.db2.gz RAFBUORUMPJTBR-LPYMAVHISA-N 0 0 381.888 5.605 1 30 GKEFRN Cc1cccc([C@@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc43)c2=O)c1 ZINC000073240970 222268783 /nfs/dbraw/zinc/26/87/83/222268783.db2.gz SPXWYZPPOUNMNI-OAQYLSRUSA-N 0 0 399.881 5.062 1 30 GKEFRN Clc1ccccc1Oc1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000073224702 222268902 /nfs/dbraw/zinc/26/89/02/222268902.db2.gz BBHNKITVMHYJCV-XKZIYDEJSA-N 0 0 379.872 6.188 1 30 GKEFRN Cc1ccc([C@@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc43)c2=O)cc1 ZINC000073296172 222269828 /nfs/dbraw/zinc/26/98/28/222269828.db2.gz KILGHCQKPOPUTR-OAQYLSRUSA-N 0 0 399.881 5.062 1 30 GKEFRN C=CCc1ccc(O)c(-c2ccc(O)c(-c3ccc(C(=O)OCC)c(C)n3)c2)c1 ZINC000073293826 222269877 /nfs/dbraw/zinc/26/98/77/222269877.db2.gz DAXGCTBDONUKEL-UHFFFAOYSA-N 0 0 389.451 5.040 1 30 GKEFRN C=C1CCC[C@@H]2[C@](C)(C=C3C(=O)C(OC)=CC(=O)C3Cl)[C@@H](C)CC[C@]12C ZINC000073369295 222271590 /nfs/dbraw/zinc/27/15/90/222271590.db2.gz MHDMYMGQUJRUSW-XLIQEIGGSA-N 0 0 376.924 5.350 1 30 GKEFRN C[C@@H]1CCC(N=Nc2nc(-c3ccc(I)cc3)cs2)C1 ZINC000084653547 222319493 /nfs/dbraw/zinc/31/94/93/222319493.db2.gz DLDIORZBRCNZFX-BPLQLKKBSA-N 0 0 397.285 5.003 1 30 GKEFRN COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c2c1C=CC(C)(C)O2 ZINC000084705967 222320781 /nfs/dbraw/zinc/32/07/81/222320781.db2.gz HZTPWWQQAGUGEA-VMPITWQZSA-N 0 0 389.278 6.082 1 30 GKEFRN O=C1c2c(ccc3ccccc32)OC/C1=C\c1ccc2oc3ccccc3c2c1 ZINC000095564219 222356532 /nfs/dbraw/zinc/35/65/32/222356532.db2.gz WYXDCRNZMLELKS-QGOAFFKASA-N 0 0 376.411 6.398 1 30 GKEFRN Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nnc1Cl ZINC000095602115 222358431 /nfs/dbraw/zinc/35/84/31/222358431.db2.gz TZRVECCZEKANLX-UHFFFAOYSA-N 0 0 375.819 5.026 1 30 GKEFRN CC(C)=CCC[C@]1(C)C=Cc2c(O)c(/C=C/C(=O)c3cccc(C)c3)ccc2O1 ZINC000095591094 222358472 /nfs/dbraw/zinc/35/84/72/222358472.db2.gz MCBNCVNUTQRVIO-LEYIMRRPSA-N 0 0 388.507 6.507 1 30 GKEFRN CC(C)c1ccc(-c2c3c(c(C#N)c(N)c2C#N)C[C@@H](c2ccccc2)S3)cc1 ZINC000095604209 222359044 /nfs/dbraw/zinc/35/90/44/222359044.db2.gz XIUASRUACSLPOK-QFIPXVFZSA-N 0 0 395.531 6.192 1 30 GKEFRN CCCCCCCCCc1conc1C(=O)/C=C/c1oc2c(c1C)CC[C@H](C)C2 ZINC000095605777 222359226 /nfs/dbraw/zinc/35/92/26/222359226.db2.gz OICZKQJNEIHYDL-JJJPLKNQSA-N 0 0 397.559 6.890 3 30 GKEFRN CN(C)/C=N/c1c(Cl)cc(NCc2cccc(C(F)(F)F)c2)cc1Cl ZINC000100799968 222462038 /nfs/dbraw/zinc/46/20/38/222462038.db2.gz LYGYJBFFZSHABB-YSURURNPSA-N 0 0 390.236 5.846 1 30 GKEFRN CCC1C(=O)c2c(=O)cc(-c3ccc(C(C)C)cc3)oc2C(CC)(CC)C1=O ZINC000102254879 222480730 /nfs/dbraw/zinc/48/07/30/222480730.db2.gz IFJPZSCWPMLXME-UHFFFAOYSA-N 0 0 380.484 5.750 1 30 GKEFRN C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(C)(C)O ZINC000169317021 222533175 /nfs/dbraw/zinc/53/31/75/222533175.db2.gz DEBFVLKHIKOBPN-QFNXGBIASA-N 0 0 386.620 6.344 1 30 GKEFRN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21 ZINC000058666184 581091202 /nfs/dbraw/zinc/09/12/02/581091202.db2.gz JPMBLPVHJHQFHR-FGOOLWONSA-N 0 0 386.539 6.019 1 30 GKEFRN CC[C@@H](C)CC[C@@]1(C)O[C@H]1c1c2[nH]c3c(c2cc(O)c1C)c(CO)ccc3O ZINC000005598987 560202536 /nfs/dbraw/zinc/20/25/36/560202536.db2.gz MBSCZZAHNJORIK-SBYUVDGLSA-N 0 0 383.488 5.189 1 30 in-vitro GKEFRN CCCCCCCC/C=C\CCCCCC=CC(=O)C[C@H](O)COC(C)=O ZINC000014163722 571704451 /nfs/dbraw/zinc/70/44/51/571704451.db2.gz RCVPNKIEBGIOFR-ONYHJOIKSA-N 0 0 380.569 5.683 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCC(O)CCCCCCCCCCCCC ZINC000062238162 571771563 /nfs/dbraw/zinc/77/15/63/571771563.db2.gz XHGCEYVOGZHRLW-UHFFFAOYSA-N 0 0 396.744 9.750 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCC(=O)C[C@@H](O)CCCCC ZINC000086040194 571794325 /nfs/dbraw/zinc/79/43/25/571794325.db2.gz GWONURZMUVCQJN-DEOSSOPVSA-N 0 0 382.673 8.148 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCCC(=O)C[C@@H](O)CCC ZINC000086040181 571794330 /nfs/dbraw/zinc/79/43/30/571794330.db2.gz SXAOJJRLCHVAGW-DEOSSOPVSA-N 0 0 382.673 8.148 1 30 endogenous,in-man GKEFRN CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 ZINC000013485710 574413291 /nfs/dbraw/zinc/41/32/91/574413291.db2.gz CKZQOSCRZFMJSZ-XANCMCCPSA-N 0 0 380.484 5.150 1 30 endogenous,in-man GKEFRN Cc1ccccc1-c1cc(N(Cc2c[nH]cn2)Cc2ccccc2)ccc1C#N ZINC000028769589 581092632 /nfs/dbraw/zinc/09/26/32/581092632.db2.gz FQZKZXLGKXKOQT-UHFFFAOYSA-N 0 0 378.479 5.464 1 30 GKEFRN Cc1cc([C@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)on1 ZINC000043012009 581093210 /nfs/dbraw/zinc/09/32/10/581093210.db2.gz MWUDMNDCUJFTIP-AWEZNQCLSA-N 0 0 386.282 5.929 1 30 GKEFRN C[C@@H](c1nccn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000043120194 581097783 /nfs/dbraw/zinc/09/77/83/581097783.db2.gz XHUDHUJYLCGFAN-AWEZNQCLSA-N 0 0 385.298 5.366 1 30 GKEFRN C=C1C[C@]2(CC[C@]3(CCC[C@H]3CO)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C ZINC000085547222 291143759 /nfs/dbraw/zinc/14/37/59/291143759.db2.gz YEMKOKVPDACXID-OIPLLSDUSA-N 0 0 384.604 5.886 1 30 biogenic,in-vitro GKEFRN CC(C)=CC(=O)OC[C@@]1(C)CCC[C@@]2(C)C1=CC=C1C=C(C(C)C)C(=O)C(=O)C12 ZINC000085967903 291144486 /nfs/dbraw/zinc/14/44/86/291144486.db2.gz UZURPRBJKYMPJJ-RPBOFIJWSA-N 0 0 396.527 5.536 1 30 biogenic,in-vitro GKEFRN C=C1C(=O)C(OC(C)=O)=C(CCCCCCCCCCCCC)C(=O)C1OC ZINC000085602889 291147713 /nfs/dbraw/zinc/14/77/13/291147713.db2.gz WCWZMXGLFXUWAG-UHFFFAOYSA-N 0 0 392.536 5.577 1 30 biogenic,in-vitro GKEFRN CCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1 ZINC000043606439 291148138 /nfs/dbraw/zinc/14/81/38/291148138.db2.gz PDRKXTBGPRXZHI-CQOQZXRMSA-N 0 0 390.564 5.388 1 30 biogenic,in-vitro GKEFRN CCCCCCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O ZINC000085832237 291148153 /nfs/dbraw/zinc/14/81/53/291148153.db2.gz QEXKEEHFBIWZLW-UHFFFAOYSA-N 0 0 376.581 6.856 1 30 biogenic,in-vitro GKEFRN CCCCCCCCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O ZINC000070457503 291148567 /nfs/dbraw/zinc/14/85/67/291148567.db2.gz ZAWZPQOLCZXQLU-OAQYLSRUSA-N 0 0 392.536 5.365 1 30 biogenic,in-vitro GKEFRN COC1(OC)C(=O)C(CC=C(C)C)C(=O)C(C/C=C(\C)CCC=C(C)C)C1=O ZINC000103565219 291149405 /nfs/dbraw/zinc/14/94/05/291149405.db2.gz XVPFGBZFHDBONY-SFQUDFHCSA-N 0 0 390.520 5.622 1 30 biogenic,in-vitro GKEFRN Cc1cccc(NC(=O)[C@@]2(C#N)[C@@H](c3ccccc3)[C@@]2(C)C(=O)c2ccccc2)c1 ZINC000004751703 209522434 /nfs/dbraw/zinc/52/24/34/209522434.db2.gz ACLHWTNOKIPEGY-UCGXPXSYSA-N 0 0 394.474 5.130 2 30 GKEFRN CC(C)(C)N=C(Nc1nccs1)Nc1ccnc2cc(C(F)(F)F)ccc21 ZINC000029568982 209243524 /nfs/dbraw/zinc/24/35/24/209243524.db2.gz LNUOFVZLKNKSRF-UHFFFAOYSA-N 0 0 393.438 5.198 1 30 GKEFRN Clc1ccc(/N=C/c2cc3cc(Br)ccc3nc2Cl)cc1 ZINC000001660485 212251574 /nfs/dbraw/zinc/25/15/74/212251574.db2.gz ZFAVBSUUAKSFJQ-AWQFTUOYSA-N 0 0 380.072 6.055 1 30 GKEFRN O=C([O-])C1([n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)CC1 ZINC000001647037 212251395 /nfs/dbraw/zinc/25/13/95/212251395.db2.gz FCDCUSDGQAIYBQ-UHFFFAOYSA-O 0 0 392.478 5.549 1 30 GKEFRN C=C1CC[C@H]2C[C@@H]1C(C)(C)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)/C=C\2C ZINC000169293335 209184410 /nfs/dbraw/zinc/18/44/10/209184410.db2.gz GSGDDCHLPXMRAC-QQFDNAGASA-N 0 0 382.500 5.372 1 30 GKEFRN C=CCOc1ccc2c(c1)Sc1ccccc1C(CC)=C2c1ccc(O)cc1 ZINC000033889731 209182729 /nfs/dbraw/zinc/18/27/29/209182729.db2.gz KZAHIQFFJCFOEO-UHFFFAOYSA-N 0 0 386.516 6.791 1 30 GKEFRN Fc1ccc(Nc2ncnc3ccc(C#Cc4cccs4)cc32)cc1Cl ZINC000028951124 209180806 /nfs/dbraw/zinc/18/08/06/209180806.db2.gz ZOLXBMQAPYBKAF-UHFFFAOYSA-N 0 0 379.847 5.627 1 30 GKEFRN COC(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C ZINC000039141160 212118933 /nfs/dbraw/zinc/11/89/33/212118933.db2.gz RRYFVLJZIKHVMF-QEALGLRWSA-N 0 0 382.544 5.276 1 30 GKEFRN C=CC[C@@]1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c43)c(Cl)c21 ZINC000035826488 212110481 /nfs/dbraw/zinc/11/04/81/212110481.db2.gz HUPZROPFBRSFDW-XMMPIXPASA-N 0 0 392.930 6.404 1 30 GKEFRN O[C@@]1(c2ccccc2)O[C@](C#Cc2ccccc2)(c2ccccc2)c2ccccc21 ZINC000001619647 212102046 /nfs/dbraw/zinc/10/20/46/212102046.db2.gz CQTISHGZIRFFLN-IZLXSDGUSA-N 0 0 388.466 5.206 1 30 GKEFRN C=CCO[C@@H](CC=C)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21 ZINC000014968758 212100457 /nfs/dbraw/zinc/10/04/57/212100457.db2.gz JVSMSOQVLPRHJX-DEOSSOPVSA-N 0 0 375.512 6.097 1 30 GKEFRN CC[Si](C)(C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)CC ZINC000195475347 212076005 /nfs/dbraw/zinc/07/60/05/212076005.db2.gz SNNXGXJXBXGQAD-WJGLBBAVSA-N 0 0 396.647 5.640 1 30 GKEFRN Cc1cc(C#CC2CC2)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1 ZINC000066259311 212078661 /nfs/dbraw/zinc/07/86/61/212078661.db2.gz XOPZAXDZJJIBHI-UHFFFAOYSA-N 0 0 394.478 5.450 1 30 GKEFRN COc1ccc(-c2c(C#Cc3ccc(N(C)C)cc3)c3ccccc3n2C)cc1 ZINC000061969120 212064243 /nfs/dbraw/zinc/06/42/43/212064243.db2.gz SHLPEBSMNPFQPT-UHFFFAOYSA-N 0 0 380.491 5.320 3 30 GKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(C#CCCN3C(=O)C=CC3=O)=CCC[C@@]21C ZINC000072178250 212056891 /nfs/dbraw/zinc/05/68/91/212056891.db2.gz RHUIGQQQOFVGIE-JGOFVUBGSA-N 0 0 395.587 5.520 1 30 GKEFRN C=C1C[C@]23C[C@H]1CC=C2[C@]1(C)CCC[C@@](C)(C(=O)OCc2ccccc2)[C@H]1CC3 ZINC000045366804 212043572 /nfs/dbraw/zinc/04/35/72/212043572.db2.gz WGZGXJSIZFDSRV-PMYXRNIASA-N 0 0 390.567 6.619 1 30 GKEFRN C(#CN1CCN(c2ccccc2)CC1)CN1c2ccccc2Sc2ccccc21 ZINC000040913423 212040330 /nfs/dbraw/zinc/04/03/30/212040330.db2.gz HMIZZTAPVLQJLP-UHFFFAOYSA-N 0 0 397.547 5.072 1 30 GKEFRN CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCN3C(C)C)cc1 ZINC000026401699 203784448 /nfs/dbraw/zinc/78/44/48/203784448.db2.gz NTKYCZMKFFDWNR-UHFFFAOYSA-N 0 0 375.512 5.159 1 30 GKEFRN Cc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C#Cc2ccccc2)cc1 ZINC000035859667 203787843 /nfs/dbraw/zinc/78/78/43/203787843.db2.gz UAMIODFYAOEDRJ-HHHXNRCGSA-N 0 0 390.486 5.002 1 30 GKEFRN C#Cc1cccc(Nc2ncnc3sc(C(=O)c4cc5ccccc5[nH]4)cc32)c1 ZINC000082149208 203828231 /nfs/dbraw/zinc/82/82/31/203828231.db2.gz IQQUFFPEUPNLMU-UHFFFAOYSA-N 0 0 394.459 5.129 1 30 GKEFRN N#Cc1ccc(Nc2nc(Cl)nc(Cc3c(Cl)cccc3Cl)n2)cc1 ZINC000005932844 204157275 /nfs/dbraw/zinc/15/72/75/204157275.db2.gz SSVDZLLSXWBDQB-UHFFFAOYSA-N 0 0 390.661 5.038 1 30 GKEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027418359 209178436 /nfs/dbraw/zinc/17/84/36/209178436.db2.gz AKYHDPWVBGDNHK-QLUPOWKESA-N 0 0 394.555 5.194 1 30 GKEFRN CCC(NN=c1[nH]c2ccccc2c2ccccc21)=C1C(=O)CC(C)(C)CC1=O ZINC000008684810 204283975 /nfs/dbraw/zinc/28/39/75/204283975.db2.gz NYSAWDDXPTVJNL-NLRVBDNBSA-N 0 0 387.483 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Cc1ccc(/C(=N/O)N2[C@H](C)CC[C@H]2C)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072103074 207969678 /nfs/dbraw/zinc/96/96/78/207969678.db2.gz MHGRGOPWFCORLD-APVLFMOLSA-N 0 0 394.302 5.498 1 30 GKEFRN O=C(/C=C/c1ccc(NC(=O)Nc2ccc(F)cc2)cc1)c1ccc(Cl)cc1 ZINC000073157879 208033164 /nfs/dbraw/zinc/03/31/64/208033164.db2.gz OXTPLDXYHBVYDR-LZWSPWQCSA-N 0 0 394.833 6.019 1 30 GKEFRN COc1ccc(-c2nc3ccccc3c3c2-c2ccc(OC)cc2/C3=N\O)cc1 ZINC000082152702 208082084 /nfs/dbraw/zinc/08/20/84/208082084.db2.gz MDPCSTWERLZWCK-SHHOIMCASA-N 0 0 382.419 5.126 1 30 GKEFRN O=C(/C=C/c1cccc(Br)c1)c1cccc(-c2cccc(F)c2)c1 ZINC000082151497 208083495 /nfs/dbraw/zinc/08/34/95/208083495.db2.gz SMEBACYFJVYSOY-ZHACJKMWSA-N 0 0 381.244 6.151 1 30 GKEFRN CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3n2Cc2ccccc2C#N)cc1 ZINC000084705353 208097529 /nfs/dbraw/zinc/09/75/29/208097529.db2.gz ZXNCUZQPGOWGTK-HXUWFJFHSA-N 0 0 393.534 6.307 1 30 GKEFRN CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1 ZINC000084708145 208098265 /nfs/dbraw/zinc/09/82/65/208098265.db2.gz LDUBITXKELNBHY-GXDHUFHOSA-N 0 0 391.511 5.622 1 30 GKEFRN CCC[C@]1(c2cccc(OC(C)=O)c2)O[C@@]1(CCC)c1cccc(OC(C)=O)c1 ZINC000029224192 210542673 /nfs/dbraw/zinc/54/26/73/210542673.db2.gz NZYXSJGGVFBLBA-PSWAGMNNSA-N 0 0 396.483 5.258 1 30 GKEFRN CCCCC(Nc1ccccc1OC)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000095543801 208233345 /nfs/dbraw/zinc/23/33/45/208233345.db2.gz FDOPIGXRPCRIOM-FCBDOIIFSA-N 0 0 377.484 5.917 1 30 GKEFRN CC1(C)CCc2cc(C(=O)/C=C/c3ccccc3)c3c(c2O1)CCC(C)(C)O3 ZINC000095592403 208237510 /nfs/dbraw/zinc/23/75/10/208237510.db2.gz VZADXMNLOIFQJJ-ZHACJKMWSA-N 0 0 376.496 5.790 1 30 GKEFRN Cc1ccccc1Nc1ncnc2sc(C#N)c(-c3ccc(Cl)cc3)c21 ZINC000096922370 208328533 /nfs/dbraw/zinc/32/85/33/208328533.db2.gz ZXNOFLMCRNEKIL-UHFFFAOYSA-N 0 0 376.872 5.935 1 30 GKEFRN Cc1cc(N(C)C)ccc1CNc1cc(Cl)c(/N=C/N(C)C)c(Cl)c1 ZINC000101151616 208386733 /nfs/dbraw/zinc/38/67/33/208386733.db2.gz WCZAUIVFSAQILK-FSJBWODESA-N 0 0 379.335 5.201 1 30 GKEFRN O/N=C1/CCCc2cc(-c3[nH]c(-c4ccccc4)nc3-c3ccncc3)ccc21 ZINC000100061196 208371147 /nfs/dbraw/zinc/37/11/47/208371147.db2.gz HAIZQQJAQGXPNW-HFTWOUSFSA-N 0 0 380.451 5.320 1 30 GKEFRN C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1 ZINC000004660550 220742123 /nfs/dbraw/zinc/74/21/23/220742123.db2.gz IBIWVFBNPXKCBV-CRAIPNDOSA-N 0 0 379.460 5.172 1 30 GKEFRN C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000040492188 209093613 /nfs/dbraw/zinc/09/36/13/209093613.db2.gz AKYHDPWVBGDNHK-LIBJXAECSA-N 0 0 394.555 5.194 1 30 GKEFRN C/C=C/[C@@](C#N)(Cc1ccccc1)O[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C ZINC000005833531 220901415 /nfs/dbraw/zinc/90/14/15/220901415.db2.gz FSDJJEDUCMSVDH-NJOGPANGSA-N 0 0 396.427 5.284 1 30 GKEFRN N#Cc1ccc([C@H]2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 ZINC000006574926 220943230 /nfs/dbraw/zinc/94/32/30/220943230.db2.gz RRYWMCNGHAUCNY-AXARPADDSA-N 0 0 383.495 5.220 1 30 GKEFRN COc1cccc(CCNc2c(C#N)c3nc4ccccc4n3c3ccccc32)c1 ZINC000013218911 221263631 /nfs/dbraw/zinc/26/36/31/221263631.db2.gz NRZNDDWCPDWYAN-UHFFFAOYSA-N 0 0 392.462 5.176 1 30 GKEFRN O=C(/C=C/c1ccccc1)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000013644521 221278753 /nfs/dbraw/zinc/27/87/53/221278753.db2.gz BFZGOTURPZHLCU-GIDUJCDVSA-N 0 0 376.843 5.880 1 30 GKEFRN Cc1cc(Cl)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1 ZINC000013794649 221289169 /nfs/dbraw/zinc/28/91/69/221289169.db2.gz PRRTYZKNYJKSNF-UHFFFAOYSA-N 0 0 388.696 5.745 1 30 GKEFRN O/N=C1C(=C/c2ccc(Cl)cc2)/CCC[C@H]/1[C@H](NO)c1ccc(Cl)cc1 ZINC000017195904 221380926 /nfs/dbraw/zinc/38/09/26/221380926.db2.gz UBTZIGTZUQCBSM-QQPYDJGXSA-N 0 0 391.298 5.727 1 30 GKEFRN O/N=C1C(=C/c2ccc(Cl)cc2)/CCC[C@@H]/1[C@@H](NO)c1ccc(Cl)cc1 ZINC000016953558 221373509 /nfs/dbraw/zinc/37/35/09/221373509.db2.gz UBTZIGTZUQCBSM-TYOBYLEHSA-N 0 0 391.298 5.727 1 30 GKEFRN CN(C)c1ccc(/C=N/c2ccc(/C=C/c3ccnc4ccccc34)cc2)cc1 ZINC000018057313 221386597 /nfs/dbraw/zinc/38/65/97/221386597.db2.gz IMPLBAYGFYLZPJ-OCAFHAJKSA-N 0 0 377.491 6.222 1 30 GKEFRN Cc1ccc(N2CC3=C(CC(C)(C)CC3=O)N(c3ccc(Cl)cc3)C2)cc1 ZINC000064548894 136156866 /nfs/dbraw/zinc/15/68/66/136156866.db2.gz JDIQAJUKHPEMJO-UHFFFAOYSA-N 0 0 380.919 5.576 1 30 GKEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)CN(c1ccccc1F)C2 ZINC000064573367 136157092 /nfs/dbraw/zinc/15/70/92/136157092.db2.gz VBLWQBJZISFHKV-UHFFFAOYSA-N 0 0 384.882 5.406 1 30 GKEFRN O=C1c2ccc(OCc3ccccc3)cc2O/C1=C\c1ccc(C(F)(F)F)cc1 ZINC000027088291 221650383 /nfs/dbraw/zinc/65/03/83/221650383.db2.gz XQYWHTZALPKYJA-MTJSOVHGSA-N 0 0 396.364 5.901 1 30 GKEFRN CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cccc2ccccc21 ZINC000035942819 221835272 /nfs/dbraw/zinc/83/52/72/221835272.db2.gz IRNPEZOYEXGJGN-QOCHGBHMSA-N 0 0 384.570 5.758 1 30 GKEFRN O=C1C=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H](c2ccc3c(c2)OCO3)C1 ZINC000036388243 221856648 /nfs/dbraw/zinc/85/66/48/221856648.db2.gz QOGCOBHESVSGCT-CQSZACIVSA-N 0 0 394.776 5.618 3 30 GKEFRN Cc1cc(Sc2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])c(Cl)cc1Cl ZINC000040866878 221933128 /nfs/dbraw/zinc/93/31/28/221933128.db2.gz JNZYPJCWQCQSBU-UHFFFAOYSA-N 0 0 384.200 5.141 1 30 GKEFRN CCCCCCCCCCCCCCCc1cccc(OC)c1C(=O)OC ZINC000058506805 222054691 /nfs/dbraw/zinc/05/46/91/222054691.db2.gz OQSVZQRWYNGQSC-UHFFFAOYSA-N 0 0 376.581 7.116 1 30 GKEFRN C#CCOc1cc([C@@H](C)[C@@H](C)CCCCC)cc2c1-c1cnccc1C(C)(C)O2 ZINC000059688014 222058089 /nfs/dbraw/zinc/05/80/89/222058089.db2.gz PGNHULSFKPCZEQ-OALUTQOASA-N 0 0 391.555 6.708 1 30 GKEFRN CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccccc3)c3ccccc3c2oc1=O ZINC000064559217 222074230 /nfs/dbraw/zinc/07/42/30/222074230.db2.gz JUVRBMVFDJOMBL-OUKQBFOZSA-N 0 0 398.414 5.019 1 30 GKEFRN CCCCCCCC[C@@H]1OC(C)(C)O[C@H]1CCCCCCCC(=O)OCC ZINC000066103821 222137566 /nfs/dbraw/zinc/13/75/66/222137566.db2.gz PIJCEZOSZITTQT-SFTDATJTSA-N 0 0 384.601 6.551 1 30 GKEFRN CCCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000066262015 222138430 /nfs/dbraw/zinc/13/84/30/222138430.db2.gz COLFGKOFPAJXPX-JMTTVTNBSA-N 0 0 384.604 6.730 1 30 GKEFRN CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000071296777 222179815 /nfs/dbraw/zinc/17/98/15/222179815.db2.gz IRVBZCHCGRPOGB-OTYYAQKOSA-N 0 0 383.491 5.627 1 30 GKEFRN CON=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1Cl)N[C@H]2c1ccccc1Cl ZINC000071316768 222179868 /nfs/dbraw/zinc/17/98/68/222179868.db2.gz VFKRDELCZPOFKA-OBMJPTGESA-N 0 0 389.326 5.798 1 30 GKEFRN Cc1ccc(/C(=N/O)N2[C@H](C)CC[C@@H]2C)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072103072 222205224 /nfs/dbraw/zinc/20/52/24/222205224.db2.gz MHGRGOPWFCORLD-SBFWSOADSA-N 0 0 394.302 5.498 1 30 GKEFRN CCCN(CC1CC1)/C(=N\O)c1ccc(C)nc1Oc1ccc(SC)cc1 ZINC000072100820 222206127 /nfs/dbraw/zinc/20/61/27/222206127.db2.gz IETOHSKHSMMMRA-ATJXCDBQSA-N 0 0 385.533 5.162 1 30 GKEFRN CC(C)(C)Cc1c(-c2ccc(C#N)cc2)nc2c(Cl)cc(C(F)(F)F)cn12 ZINC000072137664 222210657 /nfs/dbraw/zinc/21/06/57/222210657.db2.gz GQFCKTYAIGQHJM-UHFFFAOYSA-N 0 0 391.824 6.134 3 30 GKEFRN Cc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2)cc1 ZINC000073225001 222268401 /nfs/dbraw/zinc/26/84/01/222268401.db2.gz PMHIJLBTFOWVNY-OEAKJJBVSA-N 0 0 379.460 5.247 1 30 GKEFRN Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc(Br)s3)cc2c1 ZINC000073222868 222269019 /nfs/dbraw/zinc/26/90/19/222269019.db2.gz PHCDZVPVXPRTIT-HWKANZROSA-N 0 0 392.705 5.917 1 30 GKEFRN [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3ccccc3)ccc2N)c1 ZINC000084714001 222320928 /nfs/dbraw/zinc/32/09/28/222320928.db2.gz YMJGCDMKYAKFCD-UHFFFAOYSA-N 0 0 384.403 5.940 1 30 GKEFRN COc1ccc(-c2oc3c(c2C#CC2(O)CCCCC2)[C@@H](OC)CCC3)cc1 ZINC000095568948 222356076 /nfs/dbraw/zinc/35/60/76/222356076.db2.gz OZKFDXMTANSFQH-FQEVSTJZSA-N 0 0 380.484 5.026 3 30 GKEFRN C=C(C[C@H](O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]1CC(=O)C(C)=C[C@H]1O ZINC000095590168 222357528 /nfs/dbraw/zinc/35/75/28/222357528.db2.gz QDIVBOSSFQXZDN-SUJARYQMSA-N 0 0 386.576 5.609 1 30 GKEFRN CCCCCCCCCCCCn1c(=S)[nH]nc1-c1cccc(Cl)c1 ZINC000095595134 222358219 /nfs/dbraw/zinc/35/82/19/222358219.db2.gz JNHMVWVZFOSRAW-UHFFFAOYSA-N 0 0 380.001 7.182 1 30 GKEFRN Cc1ccccc1[C@H](C/C(=N\O)c1ccncc1)c1ccc(Br)cc1 ZINC000096273735 222407786 /nfs/dbraw/zinc/40/77/86/222407786.db2.gz GFIMEKUFCRTWGH-LWGCSBEDSA-N 0 0 395.300 5.553 1 30 GKEFRN CO[C@@]1(C)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC/C(C)=C\[C@@H](OC(C)=O)C1 ZINC000096914356 222428364 /nfs/dbraw/zinc/42/83/64/222428364.db2.gz QZKGTJRIDWIYSB-LRIXUKQVSA-N 0 0 378.553 5.220 1 30 GKEFRN CC(N=NC(=S)NCc1ccccc1)c1ccc2ccccc2c1OC(F)F ZINC000013687051 527536806 /nfs/dbraw/zinc/53/68/06/527536806.db2.gz VYCXRTKGEUOMJG-AFUMVMLFSA-N 0 0 399.466 5.241 3 30 GKEFRN C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21 ZINC000253633848 581091183 /nfs/dbraw/zinc/09/11/83/581091183.db2.gz JPMBLPVHJHQFHR-TZEUXNATSA-N 0 0 386.539 6.019 1 30 GKEFRN C=C1CC[C@@H](O)C(C)(C)[C@@H]1CC/C(C)=C\COc1ccc2ccc(=O)oc2c1 ZINC000005380738 571688450 /nfs/dbraw/zinc/68/84/50/571688450.db2.gz XXKXCRGLMFAXTK-VJOPADOOSA-N 0 0 382.500 5.252 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO ZINC000032840827 571745280 /nfs/dbraw/zinc/74/52/80/571745280.db2.gz KECCPKLXQUOWMI-UHFFFAOYSA-N 0 0 386.617 5.925 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCCCCCCCCC=O ZINC000062238209 571771410 /nfs/dbraw/zinc/77/14/10/571771410.db2.gz QAXXQMIHMLTJQI-UHFFFAOYSA-N 0 0 380.701 9.568 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)CCC ZINC000086040179 571794238 /nfs/dbraw/zinc/79/42/38/571794238.db2.gz SXAOJJRLCHVAGW-XMMPIXPASA-N 0 0 382.673 8.148 1 30 endogenous,in-man GKEFRN CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261497943 571862753 /nfs/dbraw/zinc/86/27/53/571862753.db2.gz QQIOPZFVTIHASB-SHUHTGOHSA-N 0 0 398.675 7.843 1 30 endogenous,in-man GKEFRN Cc1nnc([C@@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)o1 ZINC000043078675 581094376 /nfs/dbraw/zinc/09/43/76/581094376.db2.gz QIJJYGUDEMYDMJ-GFCCVEGCSA-N 0 0 387.270 5.324 1 30 GKEFRN C=CC[C@@H]1Oc2cccc(OC(F)F)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493595 581095304 /nfs/dbraw/zinc/09/53/04/581095304.db2.gz VKNDUDKNPQIQIQ-INIZCTEOSA-N 0 0 383.438 6.572 1 30 GKEFRN CCOc1ccc(-c2csc(/N=C/c3c[nH]c4ccccc34)n2)c(OCC)c1 ZINC000040936292 581098214 /nfs/dbraw/zinc/09/82/14/581098214.db2.gz BQOKRGNGLBKKAI-ZMOGYAJESA-N 0 0 391.496 5.839 1 30 GKEFRN CCCCCCC[C@H]1C[C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1 ZINC000014263220 210114756 /nfs/dbraw/zinc/11/47/56/210114756.db2.gz SGCKZCSGHFPYCB-RXVVDRJESA-N 0 0 387.564 6.164 1 30 GKEFRN N#CCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F ZINC000013518727 210065938 /nfs/dbraw/zinc/06/59/38/210065938.db2.gz DSGAOSSTIRKDNC-UHFFFAOYSA-N 0 0 395.359 5.374 1 30 GKEFRN C/C=C/[C@](C#N)(Cc1ccccc1)O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C ZINC000006019382 209626187 /nfs/dbraw/zinc/62/61/87/209626187.db2.gz FSDJJEDUCMSVDH-YMKBGOPOSA-N 0 0 396.427 5.284 1 30 GKEFRN C=C1C=C([C@H](CCCCCCCCCCCCCCCCC)OC)C(=O)O1 ZINC000085886036 291143052 /nfs/dbraw/zinc/14/30/52/291143052.db2.gz XJDMUOHWHWKALY-QHCPKHFHSA-N 0 0 378.597 7.260 1 30 biogenic,in-vitro GKEFRN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1C[C@H](OC(C)=O)c1ccoc1 ZINC000095913639 291143291 /nfs/dbraw/zinc/14/32/91/291143291.db2.gz XYXTXIACRWPXFQ-UZCBEENBSA-N 0 0 388.504 5.226 1 30 biogenic,in-vitro GKEFRN C=C1C[C@]2(CCC3(CCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1 ZINC000085547324 291143295 /nfs/dbraw/zinc/14/32/95/291143295.db2.gz KRIRFDNYHWJQPT-AHYJJPKLSA-N 0 0 396.659 7.837 1 30 biogenic,in-vitro GKEFRN C=C1C[C@]2(CCC3(CCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCC1 ZINC000085547257 291143299 /nfs/dbraw/zinc/14/32/99/291143299.db2.gz OIJRMNDNVCDKSS-HWVXXYMMSA-N 0 0 382.632 7.447 1 30 biogenic,in-vitro GKEFRN CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@@H](C)[C@@]2(CCc1ccoc1)COc1ccccc1 ZINC000069482173 291146339 /nfs/dbraw/zinc/14/63/39/291146339.db2.gz AIHQYRULZBCXIG-NTMFSWBNSA-N 0 0 378.512 5.859 1 30 biogenic,in-vitro GKEFRN CCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 ZINC000085659355 291148150 /nfs/dbraw/zinc/14/81/50/291148150.db2.gz KWOWNYUWWHKUCK-VWLOTQADSA-N 0 0 394.684 8.904 1 30 biogenic,in-vitro GKEFRN CCCCCCCC[C@H](CCCCC)CC[C@H](C=CC(=O)[O-])NC1=[NH+]CC=C1 ZINC000085510498 291148574 /nfs/dbraw/zinc/14/85/74/291148574.db2.gz MEPYMUNDWAEUSB-ICWQGCNBSA-N 0 0 389.604 6.949 1 30 biogenic,in-vitro GKEFRN CC(C)c1cc(NC(=NC2CCCCC2)Nc2nccs2)c2ccccc2n1 ZINC000026143619 212156882 /nfs/dbraw/zinc/15/68/82/212156882.db2.gz XYNKPCVBAICDRS-UHFFFAOYSA-N 0 0 393.560 5.837 1 30 GKEFRN CCCc1cc(=O)oc2cc(C#Cc3ccc(C)cc3)c3c(c12)OC(C)(C)C=C3 ZINC000169342070 212113279 /nfs/dbraw/zinc/11/32/79/212113279.db2.gz QCNAILYJWYEQEE-UHFFFAOYSA-N 0 0 384.475 5.638 1 30 GKEFRN C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1/C=C/C1=CC(=O)O[C@H]1O ZINC000035967637 212110965 /nfs/dbraw/zinc/11/09/65/212110965.db2.gz YFUNKUDHWJXNSX-UYXNQEBISA-N 0 0 384.560 5.559 1 30 GKEFRN C=C1C=C(C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O ZINC000013755728 212098965 /nfs/dbraw/zinc/09/89/65/212098965.db2.gz IDYFIJMAKRNLNH-CZUORRHYSA-N 0 0 379.294 5.084 1 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CCCCCC/C(=N/S(=O)(=O)c1ccc(C)cc1)N(CCCC)CCCC ZINC000103198964 205641915 /nfs/dbraw/zinc/64/19/15/205641915.db2.gz UWPZIBZTIPWAMT-FCQUAONHSA-N 0 0 394.625 5.955 1 30 GKEFRN CCCCCCCCCCC/C(CCOc1ccc(C(=O)OC)cc1)=N/O ZINC000169340466 205830378 /nfs/dbraw/zinc/83/03/78/205830378.db2.gz CVCFOXSFMHTMMC-ATJXCDBQSA-N 0 0 377.525 5.993 1 30 GKEFRN C=C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000040492356 206193796 /nfs/dbraw/zinc/19/37/96/206193796.db2.gz HLKHRSCVXCUAHH-UJRRAURJSA-N 0 0 382.544 5.357 1 30 GKEFRN CCCCOC(=O)n1c2ccccc2nc1-c1ccc(C#Cc2ccccc2)cc1 ZINC000040892286 206194746 /nfs/dbraw/zinc/19/47/46/206194746.db2.gz PQVLTXJIIRTCQF-UHFFFAOYSA-N 0 0 394.474 5.888 1 30 GKEFRN C#COc1ccc2c(c1OC)-c1ccc3c(c1[C@H](CC=C)O2)C(C)=CC(C)(C)N3 ZINC000049066419 206208341 /nfs/dbraw/zinc/20/83/41/206208341.db2.gz WHIJULNQSGWLDI-SFHVURJKSA-N 0 0 387.479 5.949 1 30 GKEFRN C#CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000044221997 206195657 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C=CCO[C@H](C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21)C(C)C ZINC000014968738 206246449 /nfs/dbraw/zinc/24/64/49/206246449.db2.gz UQGIWZOYDNHCSJ-DEOSSOPVSA-N 0 0 377.528 6.177 1 30 GKEFRN C=CCSCC1=CC(C)(C)Nc2ccc(-c3c(OC)cccc3OC)cc21 ZINC000028572027 206255419 /nfs/dbraw/zinc/25/54/19/206255419.db2.gz AZIYOISZTYFYLL-UHFFFAOYSA-N 0 0 381.541 5.878 1 30 GKEFRN CC(C)CCCCCC/C=C\CCCCCCCCC[C@@H](O)C#CC#CCO ZINC000014592772 206262597 /nfs/dbraw/zinc/26/25/97/206262597.db2.gz PQJKCAKDOAODCG-YEDKSTMZSA-N 0 0 388.636 6.410 1 30 GKEFRN COC(=O)/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC(=O)CC1(C)C ZINC000015273879 206261818 /nfs/dbraw/zinc/26/18/18/206261818.db2.gz NRLVZXUWVPUCFW-WFCITUQGSA-N 0 0 394.555 6.228 1 30 GKEFRN COc1ccc([C@@H]2C=C(c3ccccc3)NC(C)=C2C(=O)SC(C)(C)C)cc1 ZINC000169322831 211634922 /nfs/dbraw/zinc/63/49/22/211634922.db2.gz RGSQYERELHRACU-FQEVSTJZSA-N 0 0 393.552 5.755 1 30 GKEFRN C=C(c1ccc(Cl)cc1)C1C(=O)[C@@H](c2ccccc2)N(c2ccccc2)C1=O ZINC000102978147 211418906 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Cc1ccccc1[C@@H](C/C(=N\O)c1ccncc1)c1ccc(Br)cc1 ZINC000096273734 211327676 /nfs/dbraw/zinc/32/76/76/211327676.db2.gz GFIMEKUFCRTWGH-WBCOUHNMSA-N 0 0 395.300 5.553 1 30 GKEFRN Cc1ccc(-c2c3c(c(C#N)c(N)c2C#N)C[C@H](c2ccc(C)cc2)S3)cc1 ZINC000095603958 211282025 /nfs/dbraw/zinc/28/20/25/211282025.db2.gz KPZYPPNFWISOLX-OAQYLSRUSA-N 0 0 381.504 5.686 1 30 GKEFRN CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3n2Cc2ccc(C#N)cc2)cc1 ZINC000084724803 211174197 /nfs/dbraw/zinc/17/41/97/211174197.db2.gz MMESXUQWMOMUPK-HXUWFJFHSA-N 0 0 393.534 6.307 1 30 GKEFRN N#Cc1ccc2[nH]c(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)nc2c1 ZINC000084671611 211173070 /nfs/dbraw/zinc/17/30/70/211173070.db2.gz GAHCTGQCJXQYNK-UHFFFAOYSA-N 0 0 395.344 5.384 1 30 in-vitro GKEFRN CCCCn1ccc(-c2ccc(Oc3cccnc3C)c(Cl)c2)c(C#N)c1=O ZINC000084669958 211172652 /nfs/dbraw/zinc/17/26/52/211172652.db2.gz TVIKRNLSTSDXOX-UHFFFAOYSA-N 0 0 393.874 5.336 1 30 GKEFRN N#Cc1cc(Cl)cc(Oc2cc(Cc3[nH]nc4ncccc34)ccc2Cl)c1 ZINC000073390189 211127945 /nfs/dbraw/zinc/12/79/45/211127945.db2.gz UMHXETHRMTWBPR-UHFFFAOYSA-N 0 0 395.249 5.519 1 30 GKEFRN O=C(/C=C/c1cc2c(c3ccccc13)OC[C@@H]1CO[C@H]2O1)c1ccc(Cl)cc1 ZINC000073198391 211125828 /nfs/dbraw/zinc/12/58/28/211125828.db2.gz OEBHRAVVSVWOIU-MJKYVUHLSA-N 0 0 392.838 5.196 1 30 GKEFRN CCCCCCCCCCCCO[C@]1(c2ccccc2)NC(=O)c2cnccc21 ZINC000073164628 211124116 /nfs/dbraw/zinc/12/41/16/211124116.db2.gz YLXVMQUQJZEYRK-VWLOTQADSA-N 0 0 394.559 5.964 1 30 GKEFRN N#Cc1ccc(-c2nc3c4ccccc4ccn3c2Cc2cccc(Cl)c2)cc1 ZINC000072135088 211073184 /nfs/dbraw/zinc/07/31/84/211073184.db2.gz QTQZNHJMHNUKJI-UHFFFAOYSA-N 0 0 393.877 6.270 3 30 GKEFRN CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC)cc21 ZINC000072108651 211069800 /nfs/dbraw/zinc/06/98/00/211069800.db2.gz HHBHKIVNROYFAY-UHFFFAOYSA-N 0 0 381.516 6.097 1 30 GKEFRN O=C1/C(=C/c2cccc(Cl)c2Cl)CC/C1=C\c1cccc(Cl)c1Cl ZINC000049114068 210860854 /nfs/dbraw/zinc/86/08/54/210860854.db2.gz LQJOUOUVRYQBGD-UTLPMFLDSA-N 0 0 398.116 7.130 1 30 GKEFRN COc1ccc(C)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc32)c1 ZINC000014945474 207033376 /nfs/dbraw/zinc/03/33/76/207033376.db2.gz SMHZFHONIVEXQC-SNAWJCMRSA-N 0 0 392.462 5.733 1 30 GKEFRN CCCCCCC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000014946836 207033990 /nfs/dbraw/zinc/03/39/90/207033990.db2.gz LRKBTRNJFNIXMH-YSOVCADESA-N 0 0 382.588 6.450 1 30 GKEFRN CC1(C)CCC[C@@]2(C=O)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)Oc3ccc(O)cc3C[C@@H]12 ZINC000034575847 210658265 /nfs/dbraw/zinc/65/82/65/210658265.db2.gz RYXAKJYTPYDEOI-SQRMQMBQSA-N 0 0 396.571 5.924 1 30 GKEFRN COc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CCSc1ccccc1-2 ZINC000028648085 207346623 /nfs/dbraw/zinc/34/66/23/207346623.db2.gz HKFPIYPXNNZNOR-UHFFFAOYSA-N 0 0 378.884 5.597 1 30 GKEFRN N#Cc1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1 ZINC000028529097 207343208 /nfs/dbraw/zinc/34/32/08/207343208.db2.gz PFGFFYZWIZEKIM-UHFFFAOYSA-N 0 0 388.279 5.165 1 30 GKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CO)COC(C)=O ZINC000034800486 207475071 /nfs/dbraw/zinc/47/50/71/207475071.db2.gz SWFNWNMMXVUGLT-NEQMZLFVSA-N 0 0 398.584 5.491 1 30 GKEFRN N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCC3)c2n1 ZINC000040430177 207599988 /nfs/dbraw/zinc/59/99/88/207599988.db2.gz FTEBHYTXXKJNBZ-UHFFFAOYSA-N 0 0 378.907 5.518 1 30 GKEFRN CN(C)c1ccc(/C=C2\CCC3=CC4(CC[C@]3(C)C2=O)SCCS4)cc1 ZINC000071296463 207935294 /nfs/dbraw/zinc/93/52/94/207935294.db2.gz ULJJBXSNFCMXQU-UEBLJOKOSA-N 0 0 385.598 5.402 1 30 GKEFRN Cc1ccc([C@@H]2C[C@@H](c3ccccc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 ZINC000072172213 207988376 /nfs/dbraw/zinc/98/83/76/207988376.db2.gz USEKRKPHDCIWDN-VXKWHMMOSA-N 0 0 380.443 5.417 1 30 GKEFRN COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(O)cc2)cc1 ZINC000095597966 208236523 /nfs/dbraw/zinc/23/65/23/208236523.db2.gz IQFKVGWHERMPFO-CCEZHUSRSA-N 0 0 381.431 5.512 1 30 GKEFRN CC(C)CCC[C@@]1(C)CCc2c(O)c(C(=O)/C=C/c3ccc(O)cc3)ccc2O1 ZINC000095588250 208236960 /nfs/dbraw/zinc/23/69/60/208236960.db2.gz OHDPOWJPKIESSU-ZQDAFOGCSA-N 0 0 394.511 5.904 1 30 GKEFRN CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(/C=C/C(=O)c3cccc(C)c3)ccc2O1 ZINC000095591095 208237320 /nfs/dbraw/zinc/23/73/20/208237320.db2.gz MCBNCVNUTQRVIO-QSWPLXARSA-N 0 0 388.507 6.507 1 30 GKEFRN COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(N)cc2)cc1 ZINC000095597069 208237498 /nfs/dbraw/zinc/23/74/98/208237498.db2.gz ASVXZHXXAROAJO-CCEZHUSRSA-N 0 0 380.447 5.389 1 30 GKEFRN N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1 ZINC000096915570 208328586 /nfs/dbraw/zinc/32/85/86/208328586.db2.gz RRGORDHJLLMSHA-UHFFFAOYSA-N 0 0 392.178 5.192 1 30 GKEFRN CC1(C)CC(C)(C)c2cccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)c2O1 ZINC000025971300 210487948 /nfs/dbraw/zinc/48/79/48/210487948.db2.gz PEPNVDRSDQLNLW-UHFFFAOYSA-N 0 0 385.489 5.463 1 30 GKEFRN Clc1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCC3)cc1 ZINC000096915473 208327614 /nfs/dbraw/zinc/32/76/14/208327614.db2.gz DOUDCIFHRQEONK-FSJBWODESA-N 0 0 394.952 6.918 1 30 GKEFRN C(=C/c1ccccc1)\C=N\c1sc2c(c1-c1nc3ccccc3s1)CCC2 ZINC000096915068 208327773 /nfs/dbraw/zinc/32/77/73/208327773.db2.gz LHKMAHZEHXKCDX-XPIRNMDISA-N 0 0 386.545 6.929 1 30 GKEFRN Cc1ccc(CN=CC2Nc3ccc(Br)c(Cl)c3C2=O)cc1 ZINC000101469262 208393588 /nfs/dbraw/zinc/39/35/88/208393588.db2.gz RYQXNVNRWDONGY-AWQFTUOYSA-N 0 0 377.669 5.217 1 30 aggregator GKEFRN Cc1cc(C)cc(N=CC2Nc3ccc(Br)c(Cl)c3C2=O)c1 ZINC000101641698 208396638 /nfs/dbraw/zinc/39/66/38/208396638.db2.gz KSVYRFOUMFJHFK-DNTJNYDQSA-N 0 0 377.669 5.657 1 30 GKEFRN C=C1CCC[C@H]2[C@](C)(CC/C(C)=C/C=C/C3=CC(=O)OC3O)[C@@H](C)CC[C@]12C ZINC000040393110 209092770 /nfs/dbraw/zinc/09/27/70/209092770.db2.gz JFXRRRSBGSPRCO-CTTDZDSPSA-N 0 0 384.560 5.870 1 30 GKEFRN C=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(=O)/C=C/c3ccc(OC)cc3)[C@@H]12 ZINC000040943639 209092091 /nfs/dbraw/zinc/09/20/91/209092091.db2.gz PIGCDLQMEKUJAC-IBZVUWSZSA-N 0 0 382.544 6.049 1 30 GKEFRN N#Cc1ccc([C@@H]2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 ZINC000005940261 220909535 /nfs/dbraw/zinc/90/95/35/220909535.db2.gz RRYWMCNGHAUCNY-WUTYJBMBSA-N 0 0 383.495 5.220 1 30 GKEFRN O/N=C(/c1cccnc1Oc1ccc(F)cc1Cl)N1CCCc2ccccc21 ZINC000072182784 136167412 /nfs/dbraw/zinc/16/74/12/136167412.db2.gz DOVZMVKOTZPWDS-QQTULTPQSA-N 0 0 397.837 5.255 1 30 GKEFRN N#Cc1ccc(N(c2cccnc2)C2CCN(c3ccc(F)c(F)c3)CC2)cc1 ZINC000103303234 136191217 /nfs/dbraw/zinc/19/12/17/136191217.db2.gz LCQMERCOLHHNJX-UHFFFAOYSA-N 0 0 390.437 5.039 1 30 GKEFRN CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(-c4ccccc4)cc3)c2c1C ZINC000028568040 221679505 /nfs/dbraw/zinc/67/95/05/221679505.db2.gz LGEOOCUQMNDVAD-UHFFFAOYSA-N 0 0 396.450 5.102 1 30 GKEFRN CC(C)C1=C(Sc2ccc(Br)cc2)c2ccccc2C(=O)C1=O ZINC000028571927 221681296 /nfs/dbraw/zinc/68/12/96/221681296.db2.gz BUICHKDLXVBEPZ-UHFFFAOYSA-N 0 0 387.298 5.374 1 30 GKEFRN CCN(CC)C(=S)SC(C(=O)c1ccc(C)cc1)=C1SCCS1 ZINC000029240144 221692010 /nfs/dbraw/zinc/69/20/10/221692010.db2.gz CIQTUQWPVZRJAE-UHFFFAOYSA-N 0 0 383.629 5.187 1 30 GKEFRN CC[C@]1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21 ZINC000042888366 221944651 /nfs/dbraw/zinc/94/46/51/221944651.db2.gz HWVPQPHNTYFQOX-QFIPXVFZSA-N 0 0 392.455 5.048 1 30 GKEFRN Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccccc21 ZINC000053312595 222010044 /nfs/dbraw/zinc/01/00/44/222010044.db2.gz IAPLTFUUZGNQAV-UHFFFAOYSA-N 0 0 391.434 5.526 1 30 GKEFRN Cc1nc(C)c(C2=NN(c3ccc(C#N)cc3)[C@@H](c3ccc(F)cc3)C2)s1 ZINC000058576457 222053946 /nfs/dbraw/zinc/05/39/46/222053946.db2.gz FZNOPYJUXZVXAK-HXUWFJFHSA-N 0 0 376.460 5.126 1 30 GKEFRN Cc1cc2c(cc1C(=O)/C=C/c1ccc(N(C)C)cc1)C(C)(C)CCC2(C)C ZINC000064549862 222073337 /nfs/dbraw/zinc/07/33/37/222073337.db2.gz OBGMYSNLDMVQKW-JLHYYAGUSA-N 0 0 375.556 6.306 1 30 GKEFRN N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCCCCC4)cc3)nc2c1 ZINC000066111703 222137889 /nfs/dbraw/zinc/13/78/89/222137889.db2.gz SAXXUFCJIQSZEQ-UHFFFAOYSA-N 0 0 389.455 5.044 1 30 GKEFRN C[C@@]12CCC3(C=C1CC/C(=C\c1cccc4ccccc14)C2=O)SCCS3 ZINC000071330943 222182359 /nfs/dbraw/zinc/18/23/59/222182359.db2.gz BGOCJRFHBHYXIZ-QYAIIROKSA-N 0 0 392.589 6.489 1 30 GKEFRN CC(C)n1ccnc1NC(=NCC(C)(C)C)Nc1ccc(Cl)c(Cl)c1 ZINC000072118149 222207314 /nfs/dbraw/zinc/20/73/14/222207314.db2.gz CAIXMJZPWIWOKN-UHFFFAOYSA-N 0 0 382.339 5.506 1 30 GKEFRN Cc1ccc([C@H]2C[C@@H](c3ccccc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 ZINC000072172214 222217312 /nfs/dbraw/zinc/21/73/12/222217312.db2.gz USEKRKPHDCIWDN-FCHUYYIVSA-N 0 0 380.443 5.417 1 30 GKEFRN Cc1ccc2cc(/C=C/C(=O)c3ccc(Br)s3)c(Cl)nc2c1 ZINC000073224512 222268481 /nfs/dbraw/zinc/26/84/81/222268481.db2.gz FNHVVOQXBBHWBP-SNAWJCMRSA-N 0 0 392.705 5.917 1 30 GKEFRN Clc1ccc(Oc2ccc(C=NNc3nc4ccccc4s3)cc2)cc1 ZINC000073224953 222268510 /nfs/dbraw/zinc/26/85/10/222268510.db2.gz JOKIPZMKVOKKTO-XKZIYDEJSA-N 0 0 379.872 6.188 1 30 GKEFRN Cc1cccc([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc43)c2=O)c1 ZINC000073240971 222269253 /nfs/dbraw/zinc/26/92/53/222269253.db2.gz SPXWYZPPOUNMNI-NRFANRHFSA-N 0 0 399.881 5.062 1 30 GKEFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccco1 ZINC000073295548 222269741 /nfs/dbraw/zinc/26/97/41/222269741.db2.gz NZXSUNGFHDUJQY-LIIPZQNNSA-N 0 0 394.555 5.802 1 30 GKEFRN CC1(C)OC2=C(C(=O)CCC2)[C@H]2C3=Cc4cc(Cl)ccc4O[C@@]3(C)CC[C@H]21 ZINC000073294161 222269909 /nfs/dbraw/zinc/26/99/09/222269909.db2.gz ZJAQZUUFFVMKHY-OFSQETHSSA-N 0 0 384.903 5.717 1 30 GKEFRN C[C@H]1CCCC1N=Nc1nc(-c2ccc(I)cc2)cs1 ZINC000084728464 222320700 /nfs/dbraw/zinc/32/07/00/222320700.db2.gz WCVCZHGQQRFJHU-LNLNWCRDSA-N 0 0 397.285 5.003 1 30 GKEFRN CC(C)Cc1ccc([C@H](C)c2nc3ccccc3n2Cc2ccc(C#N)cc2)cc1 ZINC000084724810 222321358 /nfs/dbraw/zinc/32/13/58/222321358.db2.gz MMESXUQWMOMUPK-FQEVSTJZSA-N 0 0 393.534 6.307 1 30 GKEFRN CCCCCCCCNc1ccc([N+](=O)[O-])c(NCCCCCCCC)c1 ZINC000095601902 222358004 /nfs/dbraw/zinc/35/80/04/222358004.db2.gz VAFXVORLQZJRGS-UHFFFAOYSA-N 0 0 377.573 7.140 1 30 GKEFRN CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](C=O)CC[C@H]21 ZINC000095604397 222358872 /nfs/dbraw/zinc/35/88/72/222358872.db2.gz PFXQODKAWDAKED-PKAGYVRZSA-N 0 0 394.555 5.730 1 30 GKEFRN CC(C)c1ccc(-c2c3c(c(C#N)c(N)c2C#N)C[C@H](c2ccccc2)S3)cc1 ZINC000095604210 222359066 /nfs/dbraw/zinc/35/90/66/222359066.db2.gz XIUASRUACSLPOK-JOCHJYFZSA-N 0 0 395.531 6.192 1 30 GKEFRN Cc1ccc(-c2c3c(c(C#N)c(N)c2C#N)C[C@@H](c2ccc(C)cc2)S3)cc1 ZINC000095603957 222359235 /nfs/dbraw/zinc/35/92/35/222359235.db2.gz KPZYPPNFWISOLX-NRFANRHFSA-N 0 0 381.504 5.686 1 30 GKEFRN N#Cc1c2c(c(-c3ccc(Cl)cc3)c(C#N)c1N)S[C@@H](c1ccccc1)C2 ZINC000095604998 222359445 /nfs/dbraw/zinc/35/94/45/222359445.db2.gz HWJFLLBWVUOZPA-LJQANCHMSA-N 0 0 387.895 5.722 1 30 GKEFRN CCCCCCCCCCSc1ncnc2c1ncn2[C@@H]1CCC[C@@H]1O ZINC000095605253 222359458 /nfs/dbraw/zinc/35/94/58/222359458.db2.gz UGVLIGFYDSZLHC-SJORKVTESA-N 0 0 376.570 5.145 1 30 GKEFRN CC(C)(C)CC[C@]1(C)c2ccccc2C(=O)C(=C2C=Cc3ccccc3N2)C1=O ZINC000102823738 222486587 /nfs/dbraw/zinc/48/65/87/222486587.db2.gz VLQZXGWVWJBTFK-CESHLQFJSA-N 0 0 385.507 5.929 1 30 GKEFRN CCC(N=NC(=S)Nc1cc(C)ccc1C)c1ccc(OC(F)F)cc1 ZINC000013136245 520177751 /nfs/dbraw/zinc/17/77/51/520177751.db2.gz NNPZJJMJXISPLB-KQWNVCNZSA-N 0 0 377.460 5.417 1 30 GKEFRN CC(C)(C)Cc1nc2c([nH]1)c(N1CCC[C@H](C#N)C1)ncc2-c1cccc(F)c1 ZINC000169313002 534657557 /nfs/dbraw/zinc/65/75/57/534657557.db2.gz DVRQVIDTHGIQPX-OAHLLOKOSA-N 0 0 391.494 5.093 1 30 GKEFRN CC(C)=CC(=O)/C=C(\C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C ZINC000015120171 560228582 /nfs/dbraw/zinc/22/85/82/560228582.db2.gz NWTCYOAKBSTWBB-RHUXRCPJSA-N 0 0 396.483 5.405 1 30 in-vitro GKEFRN CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013524282 571703058 /nfs/dbraw/zinc/70/30/58/571703058.db2.gz QQIOPZFVTIHASB-WUYCRTRWSA-N 0 0 398.675 7.843 1 30 endogenous,in-man GKEFRN CCCCCCCC/C=C\CCCCCC=CC(=O)C[C@@H](O)COC(C)=O ZINC000014163718 571704641 /nfs/dbraw/zinc/70/46/41/571704641.db2.gz RCVPNKIEBGIOFR-HRLIGFHBSA-N 0 0 380.569 5.683 1 30 endogenous,in-man GKEFRN COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(C)=O ZINC000014619243 571716736 /nfs/dbraw/zinc/71/67/36/571716736.db2.gz QJUIMMSGBIDDCA-XXTRIWPXSA-N 0 0 392.539 6.315 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCC(=O)C[C@H](O)COC(C)=O ZINC000085583402 571782916 /nfs/dbraw/zinc/78/29/16/571782916.db2.gz ZLVJJMWEIHRVLD-QHCPKHFHSA-N 0 0 384.601 6.131 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCC(=O)C[C@@H](O)CCCCC ZINC000085836201 571789542 /nfs/dbraw/zinc/78/95/42/571789542.db2.gz AZPCZHMEQBFZQM-VWLOTQADSA-N 0 0 396.700 8.538 1 30 endogenous,in-man GKEFRN COc1cc2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2cc1OC ZINC000029207783 581097441 /nfs/dbraw/zinc/09/74/41/581097441.db2.gz HQUNBJVXWXOCAE-UHFFFAOYSA-N 0 0 395.462 5.458 1 30 GKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])OC[N+](C)(C)C ZINC000043531980 717129059 /nfs/dbraw/zinc/12/90/59/717129059.db2.gz UIOZKQAVBVYHCW-UHFFFAOYSA-O 0 0 394.557 6.265 1 30 GKEFRN C[C@]12CC[C@H]3[C@@H](C[C@H](Cc4ccccc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000013736408 210086055 /nfs/dbraw/zinc/08/60/55/210086055.db2.gz GOFPYVGJAASCMJ-YSOVCADESA-N 0 0 376.540 5.556 1 30 GKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1nnc2ccccc21 ZINC000013643061 210074553 /nfs/dbraw/zinc/07/45/53/210074553.db2.gz DLFRRIAKGPWBHJ-COKZPPKWSA-N 0 0 387.527 5.414 1 30 GKEFRN CC1=C2CCc3cc(C(=O)Oc4ccc(C(C)(C)C)cc4)ccc3N2CCC1=O ZINC000013580700 210068984 /nfs/dbraw/zinc/06/89/84/210068984.db2.gz LGVUDKNFOFWHMU-UHFFFAOYSA-N 0 0 389.495 5.203 1 30 GKEFRN CCCCC(Nc1ccccc1OC)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000013545715 210066481 /nfs/dbraw/zinc/06/64/81/210066481.db2.gz FDOPIGXRPCRIOM-HJVPCKCQSA-N 0 0 377.484 5.917 1 30 GKEFRN C=CC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC ZINC000085858143 291143751 /nfs/dbraw/zinc/14/37/51/291143751.db2.gz XSXNKVWUGDIIIL-SANMLTNESA-N 0 0 394.684 8.314 1 30 biogenic,in-vitro GKEFRN C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@@]23CC[C@@H]([C@@]2(O)CCCC24CCCC4)C3)C1 ZINC000085550123 291142885 /nfs/dbraw/zinc/14/28/85/291142885.db2.gz RUANORPDIAXBTP-GWNOIRNCSA-N 0 0 394.643 7.517 1 30 biogenic,in-vitro GKEFRN C=C1C=C2[C@@]3(CCC4(CCCC4)[C@@H]3CO)C[C@H](CCO)[C@H](C)[C@@]2(C)[C@H]2[C@@H]1C2(C)C ZINC000085545196 291143059 /nfs/dbraw/zinc/14/30/59/291143059.db2.gz AQHMFJMIFAKMIV-DZPLLJOJSA-N 0 0 398.631 5.749 1 30 biogenic,in-vitro GKEFRN CCCCCCCCCCCCCc1cc(O)c2c(O)c(C)c(=O)c(C)c-2o1 ZINC000085568651 291148132 /nfs/dbraw/zinc/14/81/32/291148132.db2.gz GNUNOKSCGSDTIV-UHFFFAOYSA-N 0 0 388.548 6.675 1 30 biogenic,in-vitro GKEFRN CCCCCCCC[C@H](CCC/C(=C/C(=O)[O-])CNC(N)=[NH2+])CCC(C)C ZINC000085510539 291148565 /nfs/dbraw/zinc/14/85/65/291148565.db2.gz FXGZGUNGAUOJIL-WDULPBOOSA-N 0 0 381.605 5.244 1 30 biogenic,in-vitro GKEFRN CCCCCCCC[C@H](CCC/C(=C/C(=O)[O-])CNC(N)=[NH2+])C1CCCCC1 ZINC000085510502 291148571 /nfs/dbraw/zinc/14/85/71/291148571.db2.gz NYUKFLANADKCQF-GAJRUTHPSA-N 0 0 393.616 5.388 1 30 biogenic,in-vitro GKEFRN COc1cc(C=CC(O)=CC(=O)CCCCCCCCCC(C)C)ccc1O ZINC000085630836 291149403 /nfs/dbraw/zinc/14/94/03/291149403.db2.gz UXCSFMQAMIGSLO-FYWRMAATSA-N 0 0 388.548 6.109 1 30 biogenic,in-vitro GKEFRN CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C ZINC000034430707 209193846 /nfs/dbraw/zinc/19/38/46/209193846.db2.gz NMNGXZAVNGFGJR-BHWJTTKVSA-N 0 0 382.632 7.229 1 30 GKEFRN C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)OCc2ccccc2)[C@H]1CC3 ZINC000035793987 209182953 /nfs/dbraw/zinc/18/29/53/209182953.db2.gz UIOSQOUZXUEMII-FARUWLQISA-N 0 0 392.583 6.699 1 30 GKEFRN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)CO)[C@H]1CCC1=CCc2c(O)ccc(O)c2C1 ZINC000028255711 209181132 /nfs/dbraw/zinc/18/11/32/209181132.db2.gz IBTUFNZMRMJZBK-DTGGKOQTSA-N 0 0 396.571 5.674 1 30 GKEFRN C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@]2(C)C/C=C(\CCOC(C)=O)COC(C)=O ZINC000013401257 212097926 /nfs/dbraw/zinc/09/79/26/212097926.db2.gz CCZFRRDGJIMVHP-BZXQNRSOSA-N 0 0 390.564 5.618 1 30 GKEFRN C=C1C[C@]23C[C@H]1CC=C2[C@]1(C)CCC[C@@](C)(C(=O)NC2CCCCC2)[C@H]1CC3 ZINC000103201008 212081294 /nfs/dbraw/zinc/08/12/94/212081294.db2.gz JPPHYTIPNSKBRZ-DCRZAOCRSA-N 0 0 381.604 6.325 1 30 GKEFRN C=CCOC(=O)N1CC[C@H]2C[C@@H]1c1c2cccc1-c1ccc(C(F)(F)F)cc1 ZINC000072137783 212056627 /nfs/dbraw/zinc/05/66/27/212056627.db2.gz OOIBKSKXZOAFFJ-HNAYVOBHSA-N 0 0 387.401 5.929 1 30 GKEFRN C=CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000040867303 212043680 /nfs/dbraw/zinc/04/36/80/212043680.db2.gz MEYMOYFCKHPPFL-AMIYGGGRSA-N 0 0 388.636 5.969 1 30 GKEFRN C=C[C@@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(O)c(OCc2ccccc2)c1 ZINC000043014238 212043031 /nfs/dbraw/zinc/04/30/31/212043031.db2.gz KLTFPQLGLQTHIK-VWTQUNACSA-N 0 0 390.567 7.498 1 30 GKEFRN CC(C)COC(=O)n1c2ccccc2nc1-c1ccc(C#Cc2ccccc2)cc1 ZINC000040892541 212042664 /nfs/dbraw/zinc/04/26/64/212042664.db2.gz JCWSLYXCTMBEHZ-UHFFFAOYSA-N 0 0 394.474 5.744 1 30 GKEFRN CCCC[C@](C#N)(O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 ZINC000006019341 204161145 /nfs/dbraw/zinc/16/11/45/204161145.db2.gz RFRXJCCNBXBDKH-JAVYVFHGSA-N 0 0 398.443 5.812 1 30 GKEFRN C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027420920 209178423 /nfs/dbraw/zinc/17/84/23/209178423.db2.gz HLKHRSCVXCUAHH-SXIJULDISA-N 0 0 382.544 5.357 1 30 GKEFRN COc1cc(OC)c2c(c1)oc(=O)cc2-c1cccc(-c2ccc(C#N)cc2)c1 ZINC000013814899 204514461 /nfs/dbraw/zinc/51/44/61/204514461.db2.gz UCNJFFOBOKGALS-UHFFFAOYSA-N 0 0 383.403 5.016 3 30 aggregator GKEFRN CCCSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C ZINC000028948301 204884197 /nfs/dbraw/zinc/88/41/97/204884197.db2.gz RSSYYGWCIQMTMN-JZJYNLBNSA-N 0 0 380.648 6.301 1 30 GKEFRN CC1(C)CC(=O)C2=C(C1)Nc1c3ccccc3ccc1[C@@H]2c1ccccc1Cl ZINC000034240264 204968635 /nfs/dbraw/zinc/96/86/35/204968635.db2.gz IJKRVKMKPYFSKQ-QFIPXVFZSA-N 0 0 387.910 6.694 1 30 GKEFRN CCCCCCCCc1ccc(Oc2cncc3sc(C(N)=O)cc32)cc1 ZINC000036080012 205003544 /nfs/dbraw/zinc/00/35/44/205003544.db2.gz OIHQEZCJZGBZER-UHFFFAOYSA-N 0 0 382.529 6.091 1 30 GKEFRN CCCCCCCCCCCCCC[NH2+][C@@H]1CCCC[C@H]1C[P@@](=O)([O-])O ZINC000036178379 205008359 /nfs/dbraw/zinc/00/83/59/205008359.db2.gz YNUQWTWRORYOFY-LEWJYISDSA-N 0 0 389.561 6.014 1 30 GKEFRN CCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 ZINC000036349825 205012193 /nfs/dbraw/zinc/01/21/93/205012193.db2.gz FMYSGTGBHXHQGR-UHFFFAOYSA-N 0 0 394.603 8.090 1 30 GKEFRN C=C1C[C@]23C[C@H]1CC=C2[C@]1(C)CCC[C@@](C)(C(=O)NCCCCCC)[C@H]1CC3 ZINC000103210629 209142112 /nfs/dbraw/zinc/14/21/12/209142112.db2.gz LNDVJHDCSRDYOL-HJNBYUNSSA-N 0 0 383.620 6.572 1 30 GKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@H](C)CCCC(C)C ZINC000003978669 209137792 /nfs/dbraw/zinc/13/77/92/209137792.db2.gz QYSXJUFSXHHAJI-NAMRDOMMSA-N 0 0 384.648 7.619 3 30 biogenic,in-man GKEFRN CC1=C(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2F)C(C)(C)CC[C@H]1O ZINC000040379590 205062912 /nfs/dbraw/zinc/06/29/12/205062912.db2.gz LZXAWYNCSZSNPO-QYXXWTPRSA-N 0 0 382.397 5.480 1 30 GKEFRN CCCCN=C(Nc1nnc(-c2ccccc2-c2ccccc2)s1)C(C)C ZINC000040465021 205065504 /nfs/dbraw/zinc/06/55/04/205065504.db2.gz MVRVCTDZONLKML-UHFFFAOYSA-N 0 0 378.545 6.139 1 30 GKEFRN CC(=O)C1=C(C)Nc2cc(Cl)ccc2S[C@H]1c1ccc(Cl)cc1Cl ZINC000043060890 205081893 /nfs/dbraw/zinc/08/18/93/205081893.db2.gz OUIVFISFLXIBIU-SFHVURJKSA-N 0 0 398.742 6.769 1 30 GKEFRN CCCCCCCC/C=C/CCCCCCCCO[C@H](C(C)=O)[C@@H](O)CO ZINC000043226638 205082053 /nfs/dbraw/zinc/08/20/53/205082053.db2.gz JVZYCRIMJHGJCC-BLTYFHJJSA-N 0 0 384.601 5.351 1 30 GKEFRN CSc1nc2c(nc3ccccc3c2Nc2cccc(/C(C)=N\O)c2)s1 ZINC000040880797 205073883 /nfs/dbraw/zinc/07/38/83/205073883.db2.gz WHUIYPOXEYNBSI-KSEXSDGBSA-N 0 0 380.498 5.508 1 30 GKEFRN O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)c(O)c2)cc1 ZINC000049784101 205129553 /nfs/dbraw/zinc/12/95/53/205129553.db2.gz WROFXYHDAYCOEG-PYCFMQQDSA-N 0 0 382.803 5.023 1 30 GKEFRN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)c1 ZINC000095574620 209123767 /nfs/dbraw/zinc/12/37/67/209123767.db2.gz ORLSJKGKUHETDK-UHFFFAOYSA-N 0 0 399.922 5.132 1 30 in-vitro GKEFRN O=C1c2ccccc2N[C@H](c2ccccc2)N1/N=C/c1cccc2cccc(O)c12 ZINC000049799682 205130783 /nfs/dbraw/zinc/13/07/83/205130783.db2.gz FEGGRIGYDRRYFH-RGXRWQALSA-N 0 0 393.446 5.146 1 30 GKEFRN N#Cc1ccc(-c2nc3ccc(Br)cn3c2Cc2ccccc2)cc1 ZINC000061921037 205184389 /nfs/dbraw/zinc/18/43/89/205184389.db2.gz GNLCEIDJQAKRQZ-UHFFFAOYSA-N 0 0 388.268 5.226 3 30 GKEFRN O=C1C=C(C#Cc2ccc(Oc3ccccc3)cc2)C[C@@H](c2ccc(F)cc2)C1 ZINC000061921105 205184599 /nfs/dbraw/zinc/18/45/99/205184599.db2.gz CHMOWTQYTCRQPK-JOCHJYFZSA-N 0 0 382.434 6.043 3 30 GKEFRN Cc1ccc2cc(/C=C/C(=O)c3cccc(Br)c3)c(Cl)nc2c1 ZINC000071295382 205281177 /nfs/dbraw/zinc/28/11/77/205281177.db2.gz AHYBSGAJZXPUIA-BQYQJAHWSA-N 0 0 386.676 5.855 1 30 GKEFRN C[C@]12CCC3(C=C1CC/C(=C\c1cccc4ccccc14)C2=O)SCCS3 ZINC000071330945 205282316 /nfs/dbraw/zinc/28/23/16/205282316.db2.gz BGOCJRFHBHYXIZ-UWUFYVNFSA-N 0 0 392.589 6.489 1 30 GKEFRN O=C(/C=C/c1ccc(Br)cc1)c1cccc(-c2cccc(F)c2)c1 ZINC000082152114 205389564 /nfs/dbraw/zinc/38/95/64/205389564.db2.gz FXAYJZGODVMTBS-FMIVXFBMSA-N 0 0 381.244 6.151 1 30 GKEFRN O=C1C(Cl)=C(Sc2ccccc2)C(=O)C(Cl)=C1Sc1ccccc1 ZINC000084688289 205399527 /nfs/dbraw/zinc/39/95/27/205399527.db2.gz IKYBWHHSCGESGQ-UHFFFAOYSA-N 0 0 393.316 5.624 1 30 GKEFRN CCC1C(=O)c2c(=O)cc(-c3ccc(C)c(Cl)c3)oc2C(CC)(CC)C1=O ZINC000102241491 205630681 /nfs/dbraw/zinc/63/06/81/205630681.db2.gz USVFSYCBIJGNOB-UHFFFAOYSA-N 0 0 386.875 5.588 1 30 GKEFRN C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000040492358 206193875 /nfs/dbraw/zinc/19/38/75/206193875.db2.gz HLKHRSCVXCUAHH-YVRDLUAPSA-N 0 0 382.544 5.357 1 30 GKEFRN C=CCOC(=O)N[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](C)/C=C/CC(=O)OC ZINC000066148846 206226933 /nfs/dbraw/zinc/22/69/33/206226933.db2.gz XFVGFGDOAUASPM-ISMCVSHCSA-N 0 0 393.483 5.062 1 30 GKEFRN C=C(C)[C@@]1(O)CCCC[C@@H]1CC(Sc1ccccc1)Sc1ccccc1 ZINC000005853858 206228487 /nfs/dbraw/zinc/22/84/87/206228487.db2.gz NHRSCCCYKYQGQC-XXBNENTESA-N 0 0 384.610 6.785 1 30 GKEFRN COc1ccc(-c2oc3ccc(-c4ccc(OC)cc4)cc3c2C#CCO)cc1 ZINC000012476882 206245192 /nfs/dbraw/zinc/24/51/92/206245192.db2.gz ZBQBABMXASQMHH-UHFFFAOYSA-N 0 0 384.431 5.128 3 30 GKEFRN C=C(CO)C[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000029409364 206255388 /nfs/dbraw/zinc/25/53/88/206255388.db2.gz NBUPNJQWXVQRCK-FQEVSTJZSA-N 0 0 377.484 5.342 1 30 GKEFRN CC(C)=C/C=C/C(C)=C/C=C\C(C)=C1\C(=O)C[C@H]2CC3(CC[C@]12C)OCCO3 ZINC000169363981 211637658 /nfs/dbraw/zinc/63/76/58/211637658.db2.gz KHCNYPABIFVSAC-RGZBMAISSA-N 0 0 382.544 5.850 1 30 GKEFRN CCCCCC#Cc1c2sc3c(c2c(=O)oc1-c1ccccc1)CCCCC3 ZINC000084706728 206296350 /nfs/dbraw/zinc/29/63/50/206296350.db2.gz YODBHFJYINFCJO-UHFFFAOYSA-N 0 0 390.548 6.722 1 30 GKEFRN CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCC ZINC000003815413 206493130 /nfs/dbraw/zinc/49/31/30/206493130.db2.gz VJTVBWNBERHDKM-UHFFFAOYSA-N 0 0 385.826 5.440 1 30 GKEFRN O=C(/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1ccc([N+](=O)[O-])cc1 ZINC000005768007 206628616 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6.279 1 30 GKEFRN O=C(/C=C/c1ccc(Cl)cc1)c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000073196510 208034972 /nfs/dbraw/zinc/03/49/72/208034972.db2.gz VVYDALIBLLJTRJ-OVCLIPMQSA-N 0 0 392.911 6.045 1 30 GKEFRN CO/N=C1\C[C@@H](c2ccc(Cl)cc2)N(C)[C@@H](c2ccc(Cl)cc2)[C@@H]1C ZINC000073404076 208037095 /nfs/dbraw/zinc/03/70/95/208037095.db2.gz WYPYMODGHXAIDU-LBYCEHKMSA-N 0 0 377.315 5.750 1 30 GKEFRN CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(N)cc2)N1 ZINC000084375199 208088288 /nfs/dbraw/zinc/08/82/88/208088288.db2.gz VXUHWEDQPUIZBU-RBBKRZOGSA-N 0 0 391.625 5.010 1 30 GKEFRN COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)c2c1C=CC(C)(C)O2 ZINC000084653992 208096435 /nfs/dbraw/zinc/09/64/35/208096435.db2.gz GYBSARBQCGUWFY-UXBLZVDNSA-N 0 0 399.284 5.538 1 30 GKEFRN N#CC[C@@H]1c2ccc(Cl)cc2CC[C@H]1NC(=O)Nc1cccc2cnccc21 ZINC000028959378 210538754 /nfs/dbraw/zinc/53/87/54/210538754.db2.gz CQLVRVGGQWQYDB-TZIWHRDSSA-N 0 0 390.874 5.022 1 30 GKEFRN CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc(C(C)C)c1 ZINC000028822598 210534660 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C=CCc1cc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)ccc1OC ZINC000103267806 208423699 /nfs/dbraw/zinc/42/36/99/208423699.db2.gz DSIFHYWGLLRGQX-INOXDZRUSA-N 0 0 383.285 5.482 1 30 GKEFRN O=C1Nc2ccc(Br)cc2C1N=NC(=S)Nc1ccc(F)cc1 ZINC000102687166 208408632 /nfs/dbraw/zinc/40/86/32/208408632.db2.gz PSCATEPWKBMJOU-MRCUWXFGSA-N 0 0 393.241 5.476 1 30 GKEFRN O=CCN1N=C(c2ccc3ccccc3c2)C[C@H]1c1cccc(Cl)c1Cl ZINC000103167632 208415818 /nfs/dbraw/zinc/41/58/18/208415818.db2.gz PPUSUUFNFJJVSB-FQEVSTJZSA-N 0 0 383.278 5.497 1 30 GKEFRN C=C[C@@]1(C)CCNc2c3c(nn21)c(C#N)c(-c1ccccc1)cc3C(F)(F)F ZINC000040866253 209095833 /nfs/dbraw/zinc/09/58/33/209095833.db2.gz AZUQTQOSKRFVKV-FQEVSTJZSA-N 0 0 382.389 5.311 1 30 GKEFRN C=C[C@]1(C)CCNc2c3c(nn21)c(C#N)c(-c1ccccc1)cc3C(F)(F)F ZINC000040866255 209095420 /nfs/dbraw/zinc/09/54/20/209095420.db2.gz AZUQTQOSKRFVKV-HXUWFJFHSA-N 0 0 382.389 5.311 1 30 GKEFRN C=CC(C)(C)c1cc2c(OC)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)C=C3 ZINC000043020541 209095195 /nfs/dbraw/zinc/09/51/95/209095195.db2.gz CRLBUDBGXTZPCD-UHFFFAOYSA-N 0 0 394.511 5.913 1 30 GKEFRN C=CCn1c2ccccc2c2c3c(c4c5ccccc5n(CC=C)c4c21)C(=O)NC3 ZINC000043121653 209095228 /nfs/dbraw/zinc/09/52/28/209095228.db2.gz PIXYRICHTCBORY-UHFFFAOYSA-N 0 0 391.474 5.518 1 30 GKEFRN C=CC[C@H]1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O ZINC000040916177 209092287 /nfs/dbraw/zinc/09/22/87/209092287.db2.gz OKENEFVVCRNONQ-QJQLDHQBSA-N 0 0 380.528 5.516 1 30 GKEFRN CC[S@](=O)CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000005393595 220865245 /nfs/dbraw/zinc/86/52/45/220865245.db2.gz JJQVSRFQKXJIAL-HHHXNRCGSA-N 0 0 392.549 5.148 1 30 GKEFRN COc1ccc2c(c1)CCCC2=NOC(=O)Nc1ccccc1-c1ccccc1 ZINC000006484999 220936636 /nfs/dbraw/zinc/93/66/36/220936636.db2.gz SUISDQQXHADDFV-RWEWTDSWSA-N 0 0 386.451 5.651 1 30 GKEFRN COC(=O)N1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)O[C@H]1C(F)(F)F ZINC000013439671 221268477 /nfs/dbraw/zinc/26/84/77/221268477.db2.gz XBKAZNZQGBKVLS-HNNXBMFYSA-N 0 0 396.390 5.013 1 30 GKEFRN CCOc1cc2c(cc1OC)ncc(C#N)c2Nc1cccc(Br)c1 ZINC000013812983 221290880 /nfs/dbraw/zinc/29/08/80/221290880.db2.gz IKOYWGLBVGPRAG-UHFFFAOYSA-N 0 0 398.260 5.020 1 30 GKEFRN CCCCCCCC[C@H]1C[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 ZINC000014946930 221319619 /nfs/dbraw/zinc/31/96/19/221319619.db2.gz UYZADDOVTMAOQB-VZHFZXHDSA-N 0 0 386.664 7.677 1 30 GKEFRN Cc1ccc(N=C2O[P@@](=O)(Nc3ccc(C)cc3)Oc3ccccc32)cc1 ZINC000017752147 221384771 /nfs/dbraw/zinc/38/47/71/221384771.db2.gz IRMJWRVBPJNKOB-WALQADBYSA-N 0 0 378.368 6.011 1 30 GKEFRN Cc1ccc(/C(=N/O)N2CCCc3ccccc32)c(Oc2ccc(F)c(F)c2)n1 ZINC000072186379 136167623 /nfs/dbraw/zinc/16/76/23/136167623.db2.gz LCLIYNNIBOXYKG-QLYXXIJNSA-N 0 0 395.409 5.049 1 30 GKEFRN O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1ccc(Br)s1 ZINC000103223355 136190925 /nfs/dbraw/zinc/19/09/25/136190925.db2.gz WYHGOGPNNCCPDD-RMKNXTFCSA-N 0 0 376.319 5.397 1 30 GKEFRN CCN=C(Cc1c(Cl)cccc1Cl)NC(=S)Nc1ccc(C#N)cc1 ZINC000026288769 221638457 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/nfs/dbraw/zinc/21/62/12/222216212.db2.gz SZWSBPNFGMOGLM-LVWGJNHUSA-N 0 0 387.439 5.313 1 30 GKEFRN Cc1ccc([C@@H]2C[C@H](c3cccs3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 ZINC000072172215 222216313 /nfs/dbraw/zinc/21/63/13/222216313.db2.gz RXZDXTGOHNWEQJ-MOPGFXCFSA-N 0 0 386.472 5.478 1 30 GKEFRN O=C1c2ccc3ccccc3c2OC/C1=C\c1ccc2oc3ccccc3c2c1 ZINC000095563408 222356165 /nfs/dbraw/zinc/35/61/65/222356165.db2.gz DTFSWBNWMHUZET-QGOAFFKASA-N 0 0 376.411 6.398 1 30 GKEFRN COc1ccc(-c2c3c(c(C#N)c(N)c2C#N)C[C@H](c2ccccc2)S3)cc1 ZINC000095605571 222359469 /nfs/dbraw/zinc/35/94/69/222359469.db2.gz VZFGAPNRSKFJIO-HXUWFJFHSA-N 0 0 383.476 5.077 1 30 GKEFRN N#Cc1ccc(Nc2cc(Oc3c(Cl)cccc3Cl)c(Cl)nn2)cc1 ZINC000095604420 222360001 /nfs/dbraw/zinc/36/00/01/222360001.db2.gz DXLTZDJUWZWMTJ-UHFFFAOYSA-N 0 0 391.645 5.844 1 30 GKEFRN CCCCCCCCCCCCCCOc1ccc(C(=O)N(CC)CC)cc1 ZINC000169336611 222533886 /nfs/dbraw/zinc/53/38/86/222533886.db2.gz ZNAFOXKCGFWBEE-UHFFFAOYSA-N 0 0 389.624 7.249 1 30 GKEFRN COc1ccc(OC)c(/C=N\c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c1 ZINC000100324735 534226017 /nfs/dbraw/zinc/22/60/17/534226017.db2.gz VPFUWGGRSSAAIQ-CFRMEGHHSA-N 0 0 388.379 5.439 1 30 GKEFRN CN1C(=O)/C(=N\c2ccc(Cl)cc2)c2c3ccccc3c(O)c3cccc1c32 ZINC000101684172 536305578 /nfs/dbraw/zinc/30/55/78/536305578.db2.gz ISAPUFQOPMXGGF-DAFNUICNSA-N 0 0 386.838 5.449 1 30 GKEFRN C/C(C#CC1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO ZINC000014594133 571715244 /nfs/dbraw/zinc/71/52/44/571715244.db2.gz WBZDTPSENKZGHB-VQQRCJBESA-N 0 0 394.599 6.211 1 30 endogenous,in-man GKEFRN CCCCC/C=C\C/C=C\CCCCCC=CC(=O)C[C@@H](O)COC(C)=O ZINC000013327031 571697153 /nfs/dbraw/zinc/69/71/53/571697153.db2.gz YLWJMUPPJKELEC-RSWURYEXSA-N 0 0 378.553 5.459 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CO)OC(C)=O ZINC000032839048 571744769 /nfs/dbraw/zinc/74/47/69/571744769.db2.gz HUQABGDIJUXLRG-QHCPKHFHSA-N 0 0 386.617 6.189 1 30 endogenous,in-man GKEFRN CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO ZINC000032840838 571745366 /nfs/dbraw/zinc/74/53/66/571745366.db2.gz CRSKSGIHJXUIHD-YOILPLPUSA-N 0 0 380.569 5.253 1 30 endogenous,in-man GKEFRN CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](O)CO ZINC000032840914 571746504 /nfs/dbraw/zinc/74/65/04/571746504.db2.gz HPTOSMWVVSKAGZ-DYYZXQNHSA-N 0 0 384.601 5.701 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCC=CC(=O)C[C@H](O)COC(C)=O ZINC000085583415 571782953 /nfs/dbraw/zinc/78/29/53/571782953.db2.gz NLXNQLZUOMHEHB-SQAMQDMYSA-N 0 0 382.585 5.907 1 30 endogenous,in-man GKEFRN CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 ZINC000013485709 574413277 /nfs/dbraw/zinc/41/32/77/574413277.db2.gz CKZQOSCRZFMJSZ-RVSNTGDXSA-N 0 0 380.484 5.150 1 30 endogenous,in-man GKEFRN CC1=CC(=O)[C@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 ZINC000013485711 574413286 /nfs/dbraw/zinc/41/32/86/574413286.db2.gz CKZQOSCRZFMJSZ-OUOWLKGYSA-N 0 0 380.484 5.150 1 30 endogenous,in-man GKEFRN CC[C@]1(c2ccsc2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21 ZINC000040379261 581094360 /nfs/dbraw/zinc/09/43/60/581094360.db2.gz WTRBRWVNOOZMRV-JOCHJYFZSA-N 0 0 392.455 5.048 1 30 GKEFRN C[C@@H](c1ccnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000043120214 581097849 /nfs/dbraw/zinc/09/78/49/581097849.db2.gz XLMIFHQZWDWQTD-AWEZNQCLSA-N 0 0 385.298 5.366 1 30 GKEFRN N#Cc1ccc(Cn2ccnc2)cc1OCCc1ccc(-c2ccccc2)cc1 ZINC000028256420 581101017 /nfs/dbraw/zinc/10/10/17/581101017.db2.gz ZMHFYICSWNADEI-UHFFFAOYSA-N 0 0 379.463 5.092 1 30 GKEFRN CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](C(=O)[O-])[N+](C)(C)C1 ZINC000043946936 717129274 /nfs/dbraw/zinc/12/92/74/717129274.db2.gz JHXFBCLLVNUWBW-RTWAWAEBSA-O 0 0 398.608 5.313 1 30 GKEFRN C[C@@H](CCC=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C ZINC000069482524 290711568 /nfs/dbraw/zinc/71/15/68/290711568.db2.gz YJDGUMINSRNRRX-DEBIZMHESA-N 0 0 398.631 6.610 1 30 biogenic,in-vitro GKEFRN CCCCCCCC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 ZINC000014946890 210130313 /nfs/dbraw/zinc/13/03/13/210130313.db2.gz ULWNKRZBEQGCRF-OSJZSDDUSA-N 0 0 384.648 7.885 1 30 GKEFRN COc1ccc2cc(-c3cc4cc([C@@H](C)N(O)C(C)=O)ccc4o3)ccc2c1 ZINC000013738948 210085565 /nfs/dbraw/zinc/08/55/65/210085565.db2.gz LWSNDAYNVFVPSH-CQSZACIVSA-N 0 0 375.424 5.560 1 30 GKEFRN N#Cc1ccc2[nH]c(-c3ccc4[nH]c(-c5ccc6ccccc6c5)nc4c3)nc2c1 ZINC000013652027 210076261 /nfs/dbraw/zinc/07/62/61/210076261.db2.gz CJBJNKAXULZWBL-UHFFFAOYSA-N 0 0 385.430 5.798 1 30 GKEFRN C=C[C@@H](c1ccccc1)C1C(=O)C[C@]2(CCCC[C@@H]2Cc2ccccc2)OC1=O ZINC000005853099 209618085 /nfs/dbraw/zinc/61/80/85/209618085.db2.gz WBTMVOXRKDLCAL-UFPGJGBJSA-N 0 0 388.507 5.887 1 30 GKEFRN C=CC(C)(C)c1c(O)c(CCC=C(C)C)c(O)c2c1oc1c(O)cccc1c2=O ZINC000095485970 291143718 /nfs/dbraw/zinc/14/37/18/291143718.db2.gz XIGCLAQMCJCYAV-UHFFFAOYSA-N 0 0 394.467 5.425 1 30 biogenic,in-vitro GKEFRN C=C1C[C@]2(CC[C@]3(CC[C@H](CCC(C)C)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C ZINC000085547320 291143756 /nfs/dbraw/zinc/14/37/56/291143756.db2.gz XFKHIRZYWNPFRI-NGRDGRSUSA-N 0 0 398.675 7.939 1 30 biogenic,in-vitro GKEFRN CC(C)=CCC1(CC=C(C)C)C(=O)CC(=O)c2c(O)c3c(O)cc(C)cc3cc21 ZINC000014883289 291144550 /nfs/dbraw/zinc/14/45/50/291144550.db2.gz UACVIOSHILFFIH-UHFFFAOYSA-N 0 0 392.495 5.991 1 30 biogenic,in-vitro GKEFRN CC1=C2C[C@H]3CC[C@@H](CCCCO)[C@]2(CC1=O)[C@@]3(C)CCc1ccc(O)cc1 ZINC000085549699 291145967 /nfs/dbraw/zinc/14/59/67/291145967.db2.gz BRAAGZRGCQNWNL-QIHUWEDASA-N 0 0 382.544 5.199 1 30 biogenic,in-vitro GKEFRN CCCCCCCCCCCCC=C1C(=O)C(OC(C)=O)=C(C)C(=O)C1OC ZINC000085602892 291147724 /nfs/dbraw/zinc/14/77/24/291147724.db2.gz WSYCALNLDZBFJY-UHFFFAOYSA-N 0 0 392.536 5.577 1 30 biogenic,in-vitro GKEFRN CCCCCCCCCCCC(=O)C=C(O)CCc1ccc(O)c(OC)c1 ZINC000070451047 291147727 /nfs/dbraw/zinc/14/77/27/291147727.db2.gz SRGFWRMSKPVJOD-UHFFFAOYSA-N 0 0 376.537 5.783 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 ZINC000085831115 291148125 /nfs/dbraw/zinc/14/81/25/291148125.db2.gz FLVQHDPEFVLJND-DEOSSOPVSA-N 0 0 380.657 8.514 1 30 biogenic,in-vitro GKEFRN CCCCCCCC[C@H](CCC(C)C)CC[C@H](C=CC(=O)[O-])NC1=[NH+]CC=C1 ZINC000085510483 291148577 /nfs/dbraw/zinc/14/85/77/291148577.db2.gz PKZFUXLJTDYWRT-YOZQCVCLSA-N 0 0 389.604 6.805 1 30 biogenic,in-vitro GKEFRN O=C(C=Cc1ccccc1)[C@H](CCc1ccccc1)C(=O)CCc1ccccc1 ZINC000070455137 291150465 /nfs/dbraw/zinc/15/04/65/291150465.db2.gz AWGSTXSDMXZTDP-AOVJHHBVSA-N 0 0 382.503 5.720 1 30 biogenic,in-vitro GKEFRN N#CCCCC[C@]1(Cc2ccncc2)c2ccccc2N(c2ccccc2)C1=O ZINC000003651225 209450197 /nfs/dbraw/zinc/45/01/97/209450197.db2.gz DCECKCOPXWHCTK-VWLOTQADSA-N 0 0 381.479 5.324 1 30 GKEFRN COc1cccc(/N=C/c2cc3cc(Br)ccc3nc2Cl)c1 ZINC000001660487 209335597 /nfs/dbraw/zinc/33/55/97/209335597.db2.gz XRCTWBYZTMBTQR-KEBDBYFISA-N 0 0 375.653 5.410 1 30 GKEFRN C=C(c1ccc(Cl)cc1)C1C(=O)[C@H](c2ccccc2)N(c2ccccc2)C1=O ZINC000001661957 212251991 /nfs/dbraw/zinc/25/19/91/212251991.db2.gz ZDXJENPFEJSTEA-DYEBDLIZSA-N 0 0 387.866 5.471 1 30 GKEFRN CC(C)C#CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000034097801 209193964 /nfs/dbraw/zinc/19/39/64/209193964.db2.gz KGLIARATBBHHHP-ABXCMAEBSA-N 0 0 396.615 5.791 1 30 GKEFRN C=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(OC)ccc3OC)cc21 ZINC000028571829 209181339 /nfs/dbraw/zinc/18/13/39/209181339.db2.gz KFCDOPDJQYNZBD-UHFFFAOYSA-N 0 0 381.541 5.878 1 30 GKEFRN C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3C(F)(F)F)cc21 ZINC000028571301 209181208 /nfs/dbraw/zinc/18/12/08/209181208.db2.gz DBWKXKVQSCQIFX-UHFFFAOYSA-N 0 0 389.486 6.879 1 30 GKEFRN CC#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 ZINC000029230188 209180834 /nfs/dbraw/zinc/18/08/34/209180834.db2.gz FQRSTJDERKXPFV-UHFFFAOYSA-N 0 0 375.211 5.373 1 30 GKEFRN CC/C=C/CCCCCCCCCCCCCCC[C@]1(O)CC(=O)C=C[C@@H]1O ZINC000013335574 212116770 /nfs/dbraw/zinc/11/67/70/212116770.db2.gz QOVKJPVDCVBFJX-QVXKUFBMSA-N 0 0 392.624 6.425 1 30 GKEFRN C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3o2)c1 ZINC000029233175 212109099 /nfs/dbraw/zinc/10/90/99/212109099.db2.gz TZSWPJKFZFBSHO-UHFFFAOYSA-N 0 0 394.736 5.349 1 30 GKEFRN C=C1C=C(C)CC(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1OC(C)=O ZINC000013755711 212098912 /nfs/dbraw/zinc/09/89/12/212098912.db2.gz SWJKQYBPSVCQOG-INIZCTEOSA-N 0 0 393.321 5.474 1 30 GKEFRN C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000013651812 212098000 /nfs/dbraw/zinc/09/80/00/212098000.db2.gz AKYHDPWVBGDNHK-YEXOXPDSSA-N 0 0 394.555 5.194 1 30 GKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C ZINC000013783349 212097749 /nfs/dbraw/zinc/09/77/49/212097749.db2.gz MECHNRXZTMCUDQ-NHNVMVDHSA-N 0 0 396.659 7.641 1 30 GKEFRN O[C@@]1(c2ccccc2)O[C@@](C#Cc2ccccc2)(c2ccccc2)c2ccccc21 ZINC000001619648 212101124 /nfs/dbraw/zinc/10/11/24/212101124.db2.gz CQTISHGZIRFFLN-NSOVKSMOSA-N 0 0 388.466 5.206 1 30 GKEFRN C#CCOc1cc([C@@H](C)[C@H](C)CCCCC)cc2c1-c1cnccc1C(C)(C)O2 ZINC000059688013 212062223 /nfs/dbraw/zinc/06/22/23/212062223.db2.gz 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/nfs/dbraw/zinc/87/87/78/207878778.db2.gz MPJADJXHBJGMBD-UHFFFAOYSA-N 0 0 391.434 5.144 1 30 GKEFRN CCCCCCCCCCCCCCCCCc1nnc(-c2ccccc2)o1 ZINC000084709073 208098687 /nfs/dbraw/zinc/09/86/87/208098687.db2.gz SWGNLVXPRYIBNK-UHFFFAOYSA-N 0 0 384.608 8.151 1 30 GKEFRN CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)C(C)(C)C ZINC000084601959 208094434 /nfs/dbraw/zinc/09/44/34/208094434.db2.gz UAOVJHCCALTSRX-BONDDZEJSA-N 0 0 385.658 6.068 1 30 GKEFRN CCCCCCCC/C=C\c1c(C)nc(C)c(/C=C\CCCCCCCC)c1C ZINC000084687116 208096267 /nfs/dbraw/zinc/09/62/67/208096267.db2.gz WSTOGLHLXXYAKJ-YEUCEMRASA-N 0 0 397.691 9.534 1 30 GKEFRN Ic1ccc(-c2csc(N=NC3CCCCC3)n2)cc1 ZINC000084653549 208096361 /nfs/dbraw/zinc/09/63/61/208096361.db2.gz IONJPYUMFUUCGN-UHFFFAOYSA-N 0 0 397.285 5.147 1 30 GKEFRN CCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1C#N ZINC000095587212 208236213 /nfs/dbraw/zinc/23/62/13/208236213.db2.gz UNPRSHMFUVVKGR-UHFFFAOYSA-N 0 0 385.254 5.464 1 30 GKEFRN COc1ccc(C(=Nc2ccccc2)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000096914213 208326955 /nfs/dbraw/zinc/32/69/55/208326955.db2.gz LGEDFMUKKOJULU-UHFFFAOYSA-N 0 0 381.819 5.447 1 30 GKEFRN O=C1c2ccccc2C(=O)C(N2CCCCC2)=C1SCc1ccc(Cl)cc1 ZINC000098082671 208367867 /nfs/dbraw/zinc/36/78/67/208367867.db2.gz TVZUHBKOHNLZNA-UHFFFAOYSA-N 0 0 397.927 5.350 1 30 GKEFRN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](c2ccccc2)C2CC2)C(=O)O1 ZINC000100785552 208380167 /nfs/dbraw/zinc/38/01/67/208380167.db2.gz HPVOHPSQQAIKAW-OZXSUGGESA-N 0 0 390.523 6.111 1 30 GKEFRN CC(C)(C)c1ccc([C@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)C32)cc1 ZINC000101939005 208401750 /nfs/dbraw/zinc/40/17/50/208401750.db2.gz OLBWHETZCSKTPE-NRFANRHFSA-N 0 0 383.491 5.860 1 30 GKEFRN CCOC(=O)C(C=Nc1cc(Cl)c(-c2ccco2)c(Cl)c1)C(=O)OCC ZINC000101715267 208394685 /nfs/dbraw/zinc/39/46/85/208394685.db2.gz AQEKUGLDXQUDLY-AGSNZIIGSA-N 0 0 398.242 5.325 1 30 GKEFRN CCn1ccc2c1cccc2/C=C/C(=O)c1ccc(OC)c2c1OC(C)(C)C=C2 ZINC000169311480 208730009 /nfs/dbraw/zinc/73/00/09/208730009.db2.gz PNOFRIAHMMPSCE-PKNBQFBNSA-N 0 0 387.479 5.750 1 30 GKEFRN CC[C@@H](C)c1cc(/C=C/C(=O)c2ccc(C)cc2)cc2c1OC[C@@H]1CO[C@H]2O1 ZINC000195441350 208810828 /nfs/dbraw/zinc/81/08/28/208810828.db2.gz RGDROPLWZAWNIU-YGIMIAFASA-N 0 0 378.468 5.211 1 30 GKEFRN CCN(CC)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(CC)CC)cc2)cc1 ZINC000003076840 220603143 /nfs/dbraw/zinc/60/31/43/220603143.db2.gz ZNNRTWIXUUGIFI-IWGRKNQJSA-N 0 0 376.544 5.675 1 30 GKEFRN O=C1C=CC2(Oc3cccc4cccc(c43)O2)c2cccc(OCc3ccco3)c21 ZINC000003994504 220669965 /nfs/dbraw/zinc/66/99/65/220669965.db2.gz IAMAKASEKJDRJL-UHFFFAOYSA-N 0 0 396.398 5.389 1 30 GKEFRN C=C[C@H](c1ccccc1)C1C(=O)C[C@]2(CCCC[C@@H]2Cc2ccccc2)OC1=O ZINC000005853176 220901881 /nfs/dbraw/zinc/90/18/81/220901881.db2.gz WBTMVOXRKDLCAL-DRLORSAXSA-N 0 0 388.507 5.887 1 30 GKEFRN C/C=C/[C@@](C#N)(Cc1ccccc1)O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C ZINC000006019384 220913689 /nfs/dbraw/zinc/91/36/89/220913689.db2.gz FSDJJEDUCMSVDH-QJAHNKGVSA-N 0 0 396.427 5.284 1 30 GKEFRN Cc1nc(-c2ccc(Cl)cc2)sc1[C@]1(C)CC(c2ccc(C#N)cc2)=NO1 ZINC000013682716 221281297 /nfs/dbraw/zinc/28/12/97/221281297.db2.gz PWTAOSXYEVTLJM-NRFANRHFSA-N 0 0 393.899 5.683 3 30 GKEFRN N#Cc1ccn2c(c1)c(-c1ccsc1)c(-c1ccccc1)c2-c1ccccc1 ZINC000013859731 221291601 /nfs/dbraw/zinc/29/16/01/221291601.db2.gz SEXLCDMYPALMKQ-UHFFFAOYSA-N 0 0 376.484 6.873 1 30 GKEFRN CCCCCCC[C@@H]1C[C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1 ZINC000014263218 221307758 /nfs/dbraw/zinc/30/77/58/221307758.db2.gz SGCKZCSGHFPYCB-NQIIRXRSSA-N 0 0 387.564 6.164 1 30 GKEFRN C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC1CCCCC1 ZINC000026404332 221640280 /nfs/dbraw/zinc/64/02/80/221640280.db2.gz QLJSQRVXMOGBQC-DULFJFJWSA-N 0 0 397.603 5.441 1 30 GKEFRN CCC(=O)C(=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)CC ZINC000027903211 221662782 /nfs/dbraw/zinc/66/27/82/221662782.db2.gz LKXHJBUGJSGMEE-QYADJYMSSA-N 0 0 394.599 7.403 1 30 GKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=N/O ZINC000028760111 221683123 /nfs/dbraw/zinc/68/31/23/221683123.db2.gz QCRLJEOZNWLKTR-CNEGJVSQSA-N 0 0 399.663 9.099 1 30 GKEFRN C=C[C@](C)(C/C=C(\C)CCC=C(C)C)c1ccc(OCc2ccccc2)c(O)c1 ZINC000043120174 221946438 /nfs/dbraw/zinc/94/64/38/221946438.db2.gz SMMHDAROGQOVQX-DHCKTRPCSA-N 0 0 390.567 7.498 1 30 GKEFRN CCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1 ZINC000049757493 222002864 /nfs/dbraw/zinc/00/28/64/222002864.db2.gz GOOXRXVIMOMQCL-LYBHJNIJSA-N 0 0 382.504 6.399 1 30 in-vivo GKEFRN CC(=NOC(=O)Nc1cccc2ccccc21)c1ccc(-c2ccccc2)cc1 ZINC000058506361 222053875 /nfs/dbraw/zinc/05/38/75/222053875.db2.gz PLPZRBQSRNSDKA-OVVQPSECSA-N 0 0 380.447 6.480 1 30 GKEFRN CN(C)c1ccc(/C=C2\CCC3=CC4(CC[C@@]3(C)C2=O)SCCS4)cc1 ZINC000071296462 222180001 /nfs/dbraw/zinc/18/00/01/222180001.db2.gz ULJJBXSNFCMXQU-PVGBUVFQSA-N 0 0 385.598 5.402 1 30 GKEFRN C=C(c1ccccc1)[C@@]12CC[C@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 ZINC000071329107 222181558 /nfs/dbraw/zinc/18/15/58/222181558.db2.gz ZFXMYHPLTQTTFW-NSVAZKTRSA-N 0 0 386.579 7.285 1 30 in-vitro GKEFRN CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)C)cc21 ZINC000072108652 222205648 /nfs/dbraw/zinc/20/56/48/222205648.db2.gz LCGBKYAJFCQAAP-UHFFFAOYSA-N 0 0 395.543 6.485 1 30 GKEFRN Cc1ccc([C@@H]2C[C@H](c3ccccc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 ZINC000072172211 222216174 /nfs/dbraw/zinc/21/61/74/222216174.db2.gz USEKRKPHDCIWDN-YADHBBJMSA-N 0 0 380.443 5.417 1 30 GKEFRN Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@@H]2C)c(Oc2ccc3ccccc3c2)n1 ZINC000072182818 222216806 /nfs/dbraw/zinc/21/68/06/222216806.db2.gz HPTFHFSWOFWEBQ-HGJIZFQRSA-N 0 0 375.472 5.344 1 30 GKEFRN Cc1ccc2nc(Cl)c(/C=C/C(=O)c3cc(Cl)sc3Cl)cc2c1 ZINC000073224784 222268755 /nfs/dbraw/zinc/26/87/55/222268755.db2.gz KDWKNAZRQGBWSP-HWKANZROSA-N 0 0 382.699 6.461 1 30 GKEFRN Cc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000073223734 222269333 /nfs/dbraw/zinc/26/93/33/222269333.db2.gz WZBWWDUMQOIRIE-OEAKJJBVSA-N 0 0 395.915 5.761 1 30 GKEFRN C[C@@H]1CCCC1N=Nc1nc(-c2ccc(I)cc2)cs1 ZINC000084728460 222321887 /nfs/dbraw/zinc/32/18/87/222321887.db2.gz WCVCZHGQQRFJHU-BPLQLKKBSA-N 0 0 397.285 5.003 1 30 GKEFRN C#CCNC(=O)OCC[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C ZINC000096914554 222428149 /nfs/dbraw/zinc/42/81/49/222428149.db2.gz OXYXXWXABHLERL-ZNEWLNCYSA-N 0 0 387.564 5.226 1 30 GKEFRN CCC1C(=O)c2c(=O)cc(-c3cc4ccccc4o3)oc2C(CC)(CC)C1=O ZINC000102814829 222485312 /nfs/dbraw/zinc/48/53/12/222485312.db2.gz KAMBOFRPUXQUPH-UHFFFAOYSA-N 0 0 378.424 5.373 1 30 GKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/N)CC[C@@]43C)[C@@H]1CC/C2=C\c1ccccn1 ZINC000118921555 222523584 /nfs/dbraw/zinc/52/35/84/222523584.db2.gz QTYWLPLBSZWBDV-VRFRYZPESA-N 0 0 375.560 5.743 1 30 GKEFRN CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(/C=C/C(=O)c3ccc(C)cc3)ccc2O1 ZINC000169337374 222535784 /nfs/dbraw/zinc/53/57/84/222535784.db2.gz FPFNTHABKCYWRX-PUHSMXRQSA-N 0 0 388.507 6.507 1 30 GKEFRN C=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@H]12 ZINC000169364866 222537739 /nfs/dbraw/zinc/53/77/39/222537739.db2.gz QYSXJUFSXHHAJI-HIBINWEESA-N 0 0 384.648 7.619 1 30 GKEFRN C[C@H]1CCCC[C@H]1NC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1 ZINC000004660552 518184049 /nfs/dbraw/zinc/18/40/49/518184049.db2.gz IBIWVFBNPXKCBV-MAUKXSAKSA-N 0 0 379.460 5.172 1 30 GKEFRN CC(=O)/C(=N/Nc1ccc(Cl)cc1Cl)Sc1cccc2cccnc21 ZINC000100508352 519353119 /nfs/dbraw/zinc/35/31/19/519353119.db2.gz XPUVYFAZUFZFKC-NKFKGCMQSA-N 0 0 390.295 5.648 1 30 GKEFRN CCC(N=NC(=S)Nc1cc(C)ccc1C)c1ccc(OC(F)F)cc1 ZINC000008687616 528752767 /nfs/dbraw/zinc/75/27/67/528752767.db2.gz NNPZJJMJXISPLB-XQNSMLJCSA-N 0 0 377.460 5.417 3 30 GKEFRN C=CC(C)(C)Oc1c2ccc(=O)oc2c(C(C)(C)C=C)c2c1C=CC(C)(C)O2 ZINC000005762050 560203084 /nfs/dbraw/zinc/20/30/84/560203084.db2.gz JUUQZEDESBYHJJ-UHFFFAOYSA-N 0 0 380.484 5.784 1 30 biogenic,in-vitro GKEFRN C/C(C#CC1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO ZINC000014594132 571715235 /nfs/dbraw/zinc/71/52/35/571715235.db2.gz WBZDTPSENKZGHB-CRJYPYLLSA-N 0 0 394.599 6.211 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCC(=O)C[C@H](O)CCCCC ZINC000086040191 571794276 /nfs/dbraw/zinc/79/42/76/571794276.db2.gz GWONURZMUVCQJN-XMMPIXPASA-N 0 0 382.673 8.148 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)CCC ZINC000086040183 571794355 /nfs/dbraw/zinc/79/43/55/571794355.db2.gz IYLKIYDSYKTDKK-VWLOTQADSA-N 0 0 382.673 8.148 1 30 endogenous,in-man GKEFRN CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261497941 571862664 /nfs/dbraw/zinc/86/26/64/571862664.db2.gz QQIOPZFVTIHASB-GGJXZKHNSA-N 0 0 398.675 7.843 1 30 endogenous,in-man GKEFRN Cc1cc([C@@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)on1 ZINC000043012006 581093015 /nfs/dbraw/zinc/09/30/15/581093015.db2.gz MWUDMNDCUJFTIP-CQSZACIVSA-N 0 0 386.282 5.929 1 30 GKEFRN Cc1nnc([C@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)o1 ZINC000043078677 581094465 /nfs/dbraw/zinc/09/44/65/581094465.db2.gz QIJJYGUDEMYDMJ-LBPRGKRZSA-N 0 0 387.270 5.324 1 30 GKEFRN C[C@H](c1ccnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000043120215 581097760 /nfs/dbraw/zinc/09/77/60/581097760.db2.gz XLMIFHQZWDWQTD-CQSZACIVSA-N 0 0 385.298 5.366 1 30 GKEFRN O=C(CCCCCCc1ncc(-c2ccc(-c3ccc(Cl)cc3)cc2)o1)NO ZINC000013554051 581102023 /nfs/dbraw/zinc/10/20/23/581102023.db2.gz GKBWWQHTKOYJBI-UHFFFAOYSA-N 0 0 398.890 5.660 1 30 GKEFRN CC1(C)CC2=C(S/C(=C3\SC4=C(S3)C(=O)CC(C)(C)C4)S2)C(=O)C1 ZINC000017220110 210207485 /nfs/dbraw/zinc/20/74/85/210207485.db2.gz IEARFFGZBOREKV-FOCLMDBBSA-N 0 0 396.624 6.274 1 30 GKEFRN Cc1cc(Cl)nc2c1c(C#N)cn2-c1ccc(C(C)C)cc1Br ZINC000013794645 210089639 /nfs/dbraw/zinc/08/96/39/210089639.db2.gz QHJTVYSIDYDLIS-UHFFFAOYSA-N 0 0 388.696 5.745 1 30 GKEFRN C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCc1ccccc1)CC1=CC(=O)CC[C@@]13C ZINC000013742311 210088933 /nfs/dbraw/zinc/08/89/33/210088933.db2.gz PFTHDRWWQWGYOW-RQYVQDPVSA-N 0 0 392.583 5.738 1 30 GKEFRN C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](Sc1ccccc1)CC1=CC(=O)CC[C@@]13C ZINC000013743779 210088783 /nfs/dbraw/zinc/08/87/83/210088783.db2.gz 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CCC1C(=O)c2c(=O)cc(-c3cccc4ccsc43)oc2C(CC)(CC)C1=O ZINC000102814399 211417262 /nfs/dbraw/zinc/41/72/62/211417262.db2.gz LXTLBIGTZLRDSO-UHFFFAOYSA-N 0 0 394.492 5.841 1 30 GKEFRN CCCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)C32)cc1 ZINC000101694652 211402048 /nfs/dbraw/zinc/40/20/48/211402048.db2.gz HSLJEUDTPXNFIE-QFIPXVFZSA-N 0 0 397.518 6.152 1 30 GKEFRN CCCCCCCCCC/C(=N/S(=O)(=O)c1ccc(C)cc1)N(CC)CC ZINC000103197656 211422780 /nfs/dbraw/zinc/42/27/80/211422780.db2.gz PUXJPBCGEJJAJH-FCQUAONHSA-N 0 0 394.625 5.955 1 30 GKEFRN CN(C)/C=N/c1c(Cl)cc(NCc2ccc(-c3ccccc3)cc2)cc1Cl ZINC000101223888 211397090 /nfs/dbraw/zinc/39/70/90/211397090.db2.gz GUCCBRUFJZEEMM-CVKSISIWSA-N 0 0 398.337 6.494 1 30 GKEFRN CCc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]2C1C(=O)CC(C)(C)CC1=O ZINC000101200487 211395788 /nfs/dbraw/zinc/39/57/88/211395788.db2.gz KAMDIIIPENAEEL-NRFANRHFSA-N 0 0 394.511 5.569 1 30 GKEFRN COc1ccc2c(c1)CC[C@H]1[C@@H]3C/C(=C\c4ccc(C#N)cc4)C(=O)[C@@]3(C)CC[C@H]21 ZINC000006003573 206638234 /nfs/dbraw/zinc/63/82/34/206638234.db2.gz NRMJRWMAKLFLKZ-RLGSIZSXSA-N 0 0 397.518 5.686 1 30 GKEFRN CCCCCCCCCCSc1ncnc2c1ncn2[C@H]1CCC[C@@H]1O ZINC000095605254 211283102 /nfs/dbraw/zinc/28/31/02/211283102.db2.gz UGVLIGFYDSZLHC-IRXDYDNUSA-N 0 0 376.570 5.145 1 30 GKEFRN N#Cc1c2ncc(CC(F)(F)F)n2ccc1-c1ccc2c(ccn2CC2CC2)c1 ZINC000095575978 211277963 /nfs/dbraw/zinc/27/79/63/211277963.db2.gz WIZFLPRYSHVTTJ-UHFFFAOYSA-N 0 0 394.400 5.342 1 30 GKEFRN CSCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084670594 211173246 /nfs/dbraw/zinc/17/32/46/211173246.db2.gz KQWZVOYEUWXTLN-XBCZOFBYSA-N 0 0 388.661 6.914 1 30 GKEFRN CCCCCCCCCCCCN1C(=O)c2cnccc2[C@]1(O)c1ccccc1 ZINC000073164616 211123988 /nfs/dbraw/zinc/12/39/88/211123988.db2.gz AJPVGCQQDKFJQF-RUZDIDTESA-N 0 0 394.559 5.652 1 30 GKEFRN CC[C@H](C)c1ccc(Oc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)cc1 ZINC000072181525 211082075 /nfs/dbraw/zinc/08/20/75/211082075.db2.gz VTYCCCCZIPADRN-AWEZNQCLSA-N 0 0 378.431 5.906 1 30 GKEFRN Cc1c[nH]c2c1cccc2-c1c(F)cc2c(c1F)/C(=N/OC(C)C)CC(C)(C)N2 ZINC000071317430 211046003 /nfs/dbraw/zinc/04/60/03/211046003.db2.gz NLDACKJWSTTYSC-MTDXEUNCSA-N 0 0 397.469 6.145 1 30 GKEFRN Cc1ccc2c(c1)N(C)[C@H](c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000043025697 210804910 /nfs/dbraw/zinc/80/49/10/210804910.db2.gz FLNFRDBTVBTEQQ-JOCHJYFZSA-N 0 0 398.909 6.034 1 30 GKEFRN CCCCCCC[C@H]1C[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1 ZINC000014263224 207019928 /nfs/dbraw/zinc/01/99/28/207019928.db2.gz SGCKZCSGHFPYCB-GHTZIAJQSA-N 0 0 387.564 6.164 1 30 GKEFRN COc1ccc(/C=N/c2ccc(/N=C/c3ccc(OC)cc3)c3ccccc23)cc1 ZINC000028604503 207345201 /nfs/dbraw/zinc/34/52/01/207345201.db2.gz SSJQEYPLDVWNAQ-XUIWWLCJSA-N 0 0 394.474 6.358 1 30 GKEFRN CCOC(=O)[C@@](C)(C#N)[C@@H](c1ccccc1SC)c1cccc2ccccc21 ZINC000028865713 207349159 /nfs/dbraw/zinc/34/91/59/207349159.db2.gz PTJROIWCFDPTEE-VWNXMTODSA-N 0 0 389.520 5.787 1 30 GKEFRN Cc1c2cc[nH]c2ccc1Nc1c2cc(-c3ccccc3)sc2ncc1C#N ZINC000029046691 207353578 /nfs/dbraw/zinc/35/35/78/207353578.db2.gz VKLQFIYLAKBNIW-UHFFFAOYSA-N 0 0 380.476 6.368 1 30 GKEFRN CCCCCCCCc1ccccc1CCCCCCCC(=O)C(F)(F)F ZINC000034803428 207474962 /nfs/dbraw/zinc/47/49/62/207474962.db2.gz GGQGQIHOOFIOBZ-UHFFFAOYSA-N 0 0 384.526 7.604 1 30 GKEFRN N#Cc1c(N)nc(-c2ccc(Br)cc2)cc1-c1ccccc1Cl ZINC000033526095 207461365 /nfs/dbraw/zinc/46/13/65/207461365.db2.gz IGPOSRVHRJXRJJ-UHFFFAOYSA-N 0 0 384.664 5.285 1 30 GKEFRN COc1ccc(/C=C/C(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 ZINC000073196511 208034932 /nfs/dbraw/zinc/03/49/32/208034932.db2.gz ZURLWAYMJZNPMO-CXUHLZMHSA-N 0 0 388.492 5.400 1 30 GKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)C(C)(C)C ZINC000084601949 208093783 /nfs/dbraw/zinc/09/37/83/208093783.db2.gz SQWMKANURYLEAZ-BWMVHVDHSA-N 0 0 383.617 5.128 1 30 GKEFRN CC(C)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1ccccc1 ZINC000084672388 208094962 /nfs/dbraw/zinc/09/49/62/208094962.db2.gz YIKHZETYWAYNBC-DJOYVXLESA-N 0 0 379.529 5.013 1 30 GKEFRN CCOc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CCSc1ccccc1-2 ZINC000028648101 210531159 /nfs/dbraw/zinc/53/11/59/210531159.db2.gz FBWYUMVOMFIJIR-UHFFFAOYSA-N 0 0 392.911 5.988 1 30 GKEFRN O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\c1cccc(Cl)c1 ZINC000095595280 208235978 /nfs/dbraw/zinc/23/59/78/208235978.db2.gz LJEQRPJIKLHZNZ-YBEGLDIGSA-N 0 0 397.912 5.355 1 30 GKEFRN Fc1ccccc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCCC2 ZINC000096915072 208327435 /nfs/dbraw/zinc/32/74/35/208327435.db2.gz GSBZHBFJEXUOLY-ZMOGYAJESA-N 0 0 392.524 6.793 1 30 GKEFRN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](c2ccccc2)C2CC2)C(=O)O1 ZINC000100785562 208380137 /nfs/dbraw/zinc/38/01/37/208380137.db2.gz HPVOHPSQQAIKAW-BVAGGSTKSA-N 0 0 390.523 6.111 1 30 GKEFRN COc1cccc2c1C[N@@H+]([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)CC2 ZINC000100807490 208380868 /nfs/dbraw/zinc/38/08/68/208380868.db2.gz XBBDUHCKEUBCPR-MXVIHJGJSA-N 0 0 385.511 5.133 1 30 GKEFRN CC1(C)CC(=O)C([C@H]2c3cccc(F)c3OC3=C2C(=O)CC(C)(C)C3)C(=O)C1 ZINC000101200466 208389529 /nfs/dbraw/zinc/38/95/29/208389529.db2.gz ZQXRQYWEAHNUKC-GOSISDBHSA-N 0 0 384.447 5.146 1 30 GKEFRN C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O ZINC000040979288 209093136 /nfs/dbraw/zinc/09/31/36/209093136.db2.gz UCYSPYOYJNVCAI-FCHUYYIVSA-N 0 0 398.543 6.286 1 30 GKEFRN CC(C)COc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc1C#N ZINC000013588541 221275299 /nfs/dbraw/zinc/27/52/99/221275299.db2.gz YXNHZMIRCYOFTK-UHFFFAOYSA-N 0 0 385.276 5.000 1 30 GKEFRN CCCC[C@@H]1Cc2cc(OC)ccc2-c2c(/C=N/O)c3ccc(OC)cc3n21 ZINC000013606374 221277357 /nfs/dbraw/zinc/27/73/57/221277357.db2.gz XYHWCFJBHSLFKV-HUSFYUSLSA-N 0 0 378.472 5.421 1 30 GKEFRN CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCC#N)cc1OC2(C)C ZINC000013781721 221289262 /nfs/dbraw/zinc/28/92/62/221289262.db2.gz RVTLXKSJDYALPU-WOJBJXKFSA-N 0 0 381.560 6.755 1 30 GKEFRN CC(C)c1cccc(C(C)C)c1NC(=S)NCC1(c2ccccc2)CCCC1 ZINC000013833507 221291556 /nfs/dbraw/zinc/29/15/56/221291556.db2.gz WTPGDUVYBBFUPH-UHFFFAOYSA-N 0 0 394.628 7.143 1 30 GKEFRN S=C1N=NC(c2ccccc2)N1N=Cc1ccc(-c2ccccc2Cl)o1 ZINC000015989919 221353524 /nfs/dbraw/zinc/35/35/24/221353524.db2.gz TXOUIODOMUXUDR-MTJSOVHGSA-N 0 0 380.860 5.029 1 30 GKEFRN COc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC ZINC000029209767 221690038 /nfs/dbraw/zinc/69/00/38/221690038.db2.gz GSVIQADQNZROAL-UHFFFAOYSA-N 0 0 397.434 5.660 1 30 GKEFRN Cc1ccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)cc1 ZINC000036185194 221846517 /nfs/dbraw/zinc/84/65/17/221846517.db2.gz WRXVSVOYQQACQL-UHFFFAOYSA-N 0 0 385.898 6.094 1 30 GKEFRN CCCCCCCCCC(=O)OCc1ccc(OCCCCCC)c(OC)c1 ZINC000043014386 221946697 /nfs/dbraw/zinc/94/66/97/221946697.db2.gz VUTLYBGUALWNEJ-UHFFFAOYSA-N 0 0 392.580 6.838 1 30 GKEFRN CCCCCCCCOc1cc(OCCCCCCCC)c2ccccc2n1 ZINC000049784940 222002203 /nfs/dbraw/zinc/00/22/03/222002203.db2.gz QXEIOKQXPGSXSY-UHFFFAOYSA-N 0 0 385.592 7.713 1 30 GKEFRN CCCCCCCCOc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1 ZINC000064417088 222070418 /nfs/dbraw/zinc/07/04/18/222070418.db2.gz MRBWPWAYLSFVGL-OQLLNIDSSA-N 0 0 383.488 5.489 1 30 GKEFRN CCCCCCCCCCCCc1cccc([C@@]2(O)NC(=O)c3cnccc32)c1 ZINC000064415761 222071133 /nfs/dbraw/zinc/07/11/33/222071133.db2.gz NYWWSTLHGDABMI-VWLOTQADSA-N 0 0 394.559 5.482 1 30 GKEFRN CCCCCCCCNc1ccc(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000064560211 222073382 /nfs/dbraw/zinc/07/33/82/222073382.db2.gz VRSYFGNXHFZFQC-DHIUTWEWSA-N 0 0 383.963 7.099 1 30 GKEFRN Fc1cccc(Cl)c1-c1nc(-c2ccc(C#CC3=CCCCC3)nc2)c[nH]1 ZINC000064559499 222074179 /nfs/dbraw/zinc/07/41/79/222074179.db2.gz YDZGUDIZQCOVAJ-UHFFFAOYSA-N 0 0 377.850 5.783 1 30 GKEFRN Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000071316578 222179929 /nfs/dbraw/zinc/17/99/29/222179929.db2.gz FYJOYMMHBVEMQO-QFIPXVFZSA-N 0 0 391.511 5.353 1 30 GKEFRN N#Cc1c(=O)oc2ccc(Cl)cc2c1/C=C/c1cccc(Br)c1 ZINC000071316664 222181106 /nfs/dbraw/zinc/18/11/06/222181106.db2.gz XHOQJJOKMDNWPL-GQCTYLIASA-N 0 0 386.632 5.251 1 30 GKEFRN Cc1ccc(NC(=S)N/N=C/c2cc3cccc(Cl)c3nc2Cl)cc1 ZINC000072108804 222205468 /nfs/dbraw/zinc/20/54/68/222205468.db2.gz QXPQOHKMESUCDP-UFFVCSGVSA-N 0 0 389.311 5.171 1 30 GKEFRN Cc1ccc2nc(-c3ccc(C#N)cc3)c(Cc3ccccc3C(F)(F)F)n2c1 ZINC000072141166 222211355 /nfs/dbraw/zinc/21/13/55/222211355.db2.gz FCNSCLIGNAWYHS-UHFFFAOYSA-N 0 0 391.396 5.791 3 30 GKEFRN O=[N+]([O-])c1ccccc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000072181595 222217000 /nfs/dbraw/zinc/21/70/00/222217000.db2.gz ZAODHLVJKBTISN-KGENOOAVSA-N 0 0 376.441 5.154 1 30 GKEFRN C[C@H]1CCC(N=Nc2nc(-c3ccc(I)cc3)cs2)C1 ZINC000084653548 222320269 /nfs/dbraw/zinc/32/02/69/222320269.db2.gz DLDIORZBRCNZFX-LNLNWCRDSA-N 0 0 397.285 5.003 1 30 GKEFRN COC1=C2CC[C@H]3[C@@H]4CC/C(=C\c5ccccn5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O ZINC000084706498 222321145 /nfs/dbraw/zinc/32/11/45/222321145.db2.gz SKSQQWBMPSNJCW-JMKGMCLLSA-N 0 0 391.555 5.971 1 30 GKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(C)(C)O ZINC000169344117 222536372 /nfs/dbraw/zinc/53/63/72/222536372.db2.gz DEBFVLKHIKOBPN-CMOHYRQESA-N 0 0 386.620 6.344 1 30 GKEFRN CC(C)(C)Cc1nc2c([nH]1)c(N1CCC[C@@H](C#N)C1)ncc2-c1cccc(F)c1 ZINC000169313001 534658802 /nfs/dbraw/zinc/65/88/02/534658802.db2.gz DVRQVIDTHGIQPX-HNNXBMFYSA-N 0 0 391.494 5.093 1 30 GKEFRN N#Cc1ccccc1CN=Nc1nc2ccc(Cl)cc2c(-c2ccccc2)n1 ZINC000013139498 526735889 /nfs/dbraw/zinc/73/58/89/526735889.db2.gz LUNWNQNBJRCYJU-QFEZKATASA-N 0 0 383.842 5.268 1 30 GKEFRN CC[C@@H](C)CC[C@]1(C)O[C@H]1c1c2[nH]c3c(c2cc(O)c1C)c(CO)ccc3O ZINC000003921662 560191435 /nfs/dbraw/zinc/19/14/35/560191435.db2.gz MBSCZZAHNJORIK-FYDMHJLLSA-N 0 0 383.488 5.189 1 30 in-vitro GKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000013540573 560219141 /nfs/dbraw/zinc/21/91/41/560219141.db2.gz INDVLXYUCBVVKW-SYYDAFJXSA-N 0 0 398.675 7.555 1 30 biogenic,in-vitro GKEFRN C(=C/c1ccnc2ccccc12)\c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 ZINC000036382770 570564828 /nfs/dbraw/zinc/56/48/28/570564828.db2.gz RULMYVCNVVIJDA-PHZJYGDASA-N 0 0 378.431 5.885 1 30 GKEFRN CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO ZINC000032840926 571746174 /nfs/dbraw/zinc/74/61/74/571746174.db2.gz NXOGCYSVLAIYAP-UXNAVHBBSA-N 0 0 380.569 5.253 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCC/C=C/C=C\C(=O)N1CCCCC1 ZINC000085663581 571787036 /nfs/dbraw/zinc/78/70/36/571787036.db2.gz TTZBCLRAHANIFC-LFJSVAKUSA-N 0 0 375.641 7.593 1 30 endogenous,in-man GKEFRN CCCCCCCCCCC(=O)CCCCCCCCCCC1CCCCC1 ZINC000085930124 571791839 /nfs/dbraw/zinc/79/18/39/571791839.db2.gz YSNPNFJCFQOIAC-UHFFFAOYSA-N 0 0 392.712 9.568 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)CCC ZINC000086040185 571794279 /nfs/dbraw/zinc/79/42/79/571794279.db2.gz IYLKIYDSYKTDKK-RUZDIDTESA-N 0 0 382.673 8.148 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCCC[C@@](C)(O)CCCC ZINC000086051902 571794858 /nfs/dbraw/zinc/79/48/58/571794858.db2.gz ARDDYMQZJBTFEB-SANMLTNESA-N 0 0 382.717 9.359 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000016052522 717112423 /nfs/dbraw/zinc/11/24/23/717112423.db2.gz IUBZDMWVMKIBIS-OAQYLSRUSA-O 0 0 399.640 5.133 1 30 in-vitro GKEFRN CCCCCCCCCCCCCCO[P@@](=O)([O-])CCC[N+](C)(C)C ZINC000044406768 717129391 /nfs/dbraw/zinc/12/93/91/717129391.db2.gz MQHQHRYQFAGZLP-UHFFFAOYSA-O 0 0 378.558 5.986 1 30 GKEFRN CCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)CCCCCCCC ZINC000299857082 717181819 /nfs/dbraw/zinc/18/18/19/717181819.db2.gz CJTNDIQALZLHGN-UHFFFAOYSA-O 0 0 394.557 5.917 1 30 GKEFRN COc1cccc(/C=N\c2cccc3cc(OC)c(OC)cc32)c1OC(C)C ZINC000017213464 210207780 /nfs/dbraw/zinc/20/77/80/210207780.db2.gz VKCYVFGHMVLWFL-OYKKKHCWSA-N 0 0 379.456 5.403 1 30 GKEFRN CCCCCCCC[C@@H]1C[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 ZINC000014946950 210132096 /nfs/dbraw/zinc/13/20/96/210132096.db2.gz UYZADDOVTMAOQB-NRMXCNGWSA-N 0 0 386.664 7.677 1 30 GKEFRN CCCCCCC[C@@H]1C[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1 ZINC000014263222 210114334 /nfs/dbraw/zinc/11/43/34/210114334.db2.gz SGCKZCSGHFPYCB-WIYYLYMNSA-N 0 0 387.564 6.164 1 30 GKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=C(Sc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000013743778 210087609 /nfs/dbraw/zinc/08/76/09/210087609.db2.gz CLKVUYDHWSHNGQ-BKCLIDBKSA-N 0 0 394.580 6.207 1 30 GKEFRN C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](Cc1ccccc1)CC1=CC(=O)CC[C@@]13C ZINC000013742309 210087350 /nfs/dbraw/zinc/08/73/50/210087350.db2.gz HQCZIACCVMWDJB-WVSGMKLRSA-N 0 0 376.540 5.556 1 30 GKEFRN COc1ccc2cc(-c3cc4cc([C@H](C)N(O)C(C)=O)ccc4o3)ccc2c1 ZINC000013738949 210086629 /nfs/dbraw/zinc/08/66/29/210086629.db2.gz LWSNDAYNVFVPSH-AWEZNQCLSA-N 0 0 375.424 5.560 1 30 GKEFRN FC(F)(F)c1cc(Cl)cnc1N=NC(c1ccccc1)c1ccccn1 ZINC000006568030 209657726 /nfs/dbraw/zinc/65/77/26/209657726.db2.gz CTJPCKPVHCXBCQ-XYGWBWBKSA-N 0 0 376.769 5.013 1 30 GKEFRN C=CC(C)(C)c1c2c(c(O)c3c1oc1c(O)cccc1c3=O)C=CC(C)(C)O2 ZINC000014584515 291143728 /nfs/dbraw/zinc/14/37/28/291143728.db2.gz VCRGQEOJJJBBNZ-UHFFFAOYSA-N 0 0 378.424 5.005 1 30 biogenic,in-vitro GKEFRN C=CCc1ccc(O)c(-c2cc(CC=C)c(O)c(-c3cc(CC=C)ccc3O)c2)c1 ZINC000005157916 291144083 /nfs/dbraw/zinc/14/40/83/291144083.db2.gz CFWKXAWFAQXEAK-UHFFFAOYSA-N 0 0 398.502 6.323 1 30 biogenic,in-vitro GKEFRN C=C(C)Oc1c(O)cc(O)cc1CCCCCCCCCCCCCCC ZINC000095099007 291142881 /nfs/dbraw/zinc/14/28/81/291142881.db2.gz CGVJEJZIUNRWFS-UHFFFAOYSA-N 0 0 376.581 7.644 1 30 biogenic,in-vitro GKEFRN C=C1C=C2[C@@]3(CCC4(CCCC4)[C@@H]3CO)CC[C@@H]3CC=C[C@@]4([C@@H]1C4(C)C)[C@@]23C ZINC000085545200 291143033 /nfs/dbraw/zinc/14/30/33/291143033.db2.gz KPDJTJLXFILHAA-MXJSZOJISA-N 0 0 378.600 6.450 1 30 biogenic,in-vitro GKEFRN CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1[O-] ZINC000031394551 291144497 /nfs/dbraw/zinc/14/44/97/291144497.db2.gz LRSMBOSQWGHYCW-XPFYNQGISA-N 0 0 392.495 5.935 1 30 biogenic,in-vitro GKEFRN CCCCCCCCCCCCCCCCC/C=C(\C(=O)OC)[C@@H](O)C(C)=O ZINC000095918588 291147717 /nfs/dbraw/zinc/14/77/17/291147717.db2.gz HLICNYYAPSKSMY-DRNNZNGVSA-N 0 0 396.612 6.297 1 30 biogenic,in-vitro GKEFRN CCCCCCCCCCCCCCCCC=C1C(=O)C(=O)CC(OC)C1=O ZINC000085832222 291148156 /nfs/dbraw/zinc/14/81/56/291148156.db2.gz STQOAAWJAVRLBL-UHFFFAOYSA-N 0 0 392.580 6.742 1 30 biogenic,in-vitro GKEFRN O=C1CCC2=C1[C@H](c1ccc(Br)cc1)Nc1ccc3ccccc3c12 ZINC000002492596 209366919 /nfs/dbraw/zinc/36/69/19/209366919.db2.gz RNXABIGSMFQRFD-QFIPXVFZSA-N 0 0 390.280 5.886 1 30 GKEFRN C=C1CC[C@@H]2C[C@@H]1C(C)(C)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)/C=C\2C ZINC000169293334 212112584 /nfs/dbraw/zinc/11/25/84/212112584.db2.gz GSGDDCHLPXMRAC-NEVTZKCMSA-N 0 0 382.500 5.372 1 30 GKEFRN CCCCC[C@H](O)/C=C/C#CCCCCCCCCCC(=O)N(CC)CC ZINC000026579031 212108066 /nfs/dbraw/zinc/10/80/66/212108066.db2.gz ASLIDDHPVBWAEV-WVLWKRQNSA-N 0 0 377.613 5.867 1 30 GKEFRN C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)CC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000027418352 212107503 /nfs/dbraw/zinc/10/75/03/212107503.db2.gz AKYHDPWVBGDNHK-CSOIRKDMSA-N 0 0 394.555 5.194 1 30 GKEFRN C=CC[C@@H]1Oc2ccc(Cl)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493626 212098632 /nfs/dbraw/zinc/09/86/32/212098632.db2.gz KSRJOQNNZWTUHC-KRWDZBQOSA-N 0 0 381.903 6.633 1 30 GKEFRN C=CCOC(=O)N[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](C)/C=C/CC(=O)OC ZINC000066148847 212075558 /nfs/dbraw/zinc/07/55/58/212075558.db2.gz XFVGFGDOAUASPM-BAIPJPNRSA-N 0 0 393.483 5.062 1 30 GKEFRN CC(C)(C)c1cc2c(c(C#N)c1)[C@@](c1ccccc1)(c1ccccc1C#N)OC2=O ZINC000005714750 204148666 /nfs/dbraw/zinc/14/86/66/204148666.db2.gz GMLZYLBFROZKDC-AREMUKBSSA-N 0 0 392.458 5.190 1 30 GKEFRN FC(F)(F)c1ccc(Cl)c(N=NCC(c2ccccc2)c2ccccc2)c1 ZINC000006049166 204163176 /nfs/dbraw/zinc/16/31/76/204163176.db2.gz UBHHFOZRIBTMMP-VULFUBBASA-N 0 0 388.820 6.589 1 30 GKEFRN C[C@@H]1CCc2c(sc3ncnc(N=NCc4ccc(Cl)c(Cl)c4)c23)C1 ZINC000006437858 204179132 /nfs/dbraw/zinc/17/91/32/204179132.db2.gz XJECBOIWACNDEV-UZMZWUNUSA-N 0 0 391.327 5.569 1 30 GKEFRN COc1ccc2sc(-c3cccc(OC)c3)c(C#CC3(O)CCCCC3)c2c1 ZINC000036388698 204298083 /nfs/dbraw/zinc/29/80/83/204298083.db2.gz XHOGIKOOHMEUGV-UHFFFAOYSA-N 0 0 392.520 5.632 3 30 GKEFRN N#Cc1c2nc3ccccc3n2c2ccccc2c1Nc1nc2ccccc2s1 ZINC000013219062 204484525 /nfs/dbraw/zinc/48/45/25/204484525.db2.gz DXDHUGSNNBJGAM-UHFFFAOYSA-N 0 0 391.459 5.866 1 30 GKEFRN C=CC[C@@H]1Oc2ccc(OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493632 209164396 /nfs/dbraw/zinc/16/43/96/209164396.db2.gz RLNRYNADPTVFSB-KRWDZBQOSA-N 0 0 377.484 5.988 1 30 GKEFRN C=CC[C@H]1Oc2cccc(OC(F)F)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493594 209164103 /nfs/dbraw/zinc/16/41/03/209164103.db2.gz VKNDUDKNPQIQIQ-MRXNPFEDSA-N 0 0 383.438 6.572 1 30 GKEFRN CCOC(=O)[C@@H](C#N)[C@H](c1cccc2ccccc21)c1ccccc1C(F)(F)F ZINC000028865682 204882417 /nfs/dbraw/zinc/88/24/17/204882417.db2.gz QSQIOLZIBXSXMS-PZJWPPBQSA-N 0 0 397.396 5.693 1 30 GKEFRN CCCCCCCCCc1ccc([C@H]2CC[C@H](CC[P@@](=O)([O-])O)[NH2+]2)cc1 ZINC000036178336 205008490 /nfs/dbraw/zinc/00/84/90/205008490.db2.gz IILANYBHYYNGJK-NHCUHLMSSA-N 0 0 381.497 5.341 1 30 GKEFRN COc1ccc(-c2cncc(C#N)c2Nc2ccc3c(ccn3C)c2C)cc1OC ZINC000040394759 205064044 /nfs/dbraw/zinc/06/40/44/205064044.db2.gz JSYNGGRTKCWJMF-UHFFFAOYSA-N 0 0 398.466 5.181 1 30 GKEFRN Cc1ccc2c(c1)N[C@@H](c1c(F)cccc1Cl)C1=C(C[C@@H](C(C)C)CC1=O)N2 ZINC000043065783 205082815 /nfs/dbraw/zinc/08/28/15/205082815.db2.gz OHHVXMPBSWCHPU-FATZIPQQSA-N 0 0 398.909 6.255 1 30 GKEFRN CCCCCCCCCCCCCC[C@H](C(=O)[O-])[NH+](CCCC)CCCC ZINC000043552537 205083055 /nfs/dbraw/zinc/08/30/55/205083055.db2.gz ILXCWDALAWJPTK-HSZRJFAPSA-N 0 0 383.661 7.433 1 30 GKEFRN CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000043706622 205083365 /nfs/dbraw/zinc/08/33/65/205083365.db2.gz IUBZDMWVMKIBIS-NRFANRHFSA-O 0 0 399.640 5.133 1 30 GKEFRN CCCCCCCCCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1 ZINC000044387936 205085471 /nfs/dbraw/zinc/08/54/71/205085471.db2.gz AATCMPSTGMFZAF-UHFFFAOYSA-N 0 0 378.553 6.858 1 30 GKEFRN CON(C)C(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1 ZINC000045254983 205093744 /nfs/dbraw/zinc/09/37/44/205093744.db2.gz WRZZLDHPCGTTLD-UHFFFAOYSA-N 0 0 380.922 5.074 1 30 GKEFRN CC1=C(/C=C/C(=O)/C=C/c2c(F)cccc2C(F)(F)F)C(C)(C)CC[C@H]1O ZINC000040848981 205073830 /nfs/dbraw/zinc/07/38/30/205073830.db2.gz WZPVGUGRPQRQOH-HNBNGHOHSA-N 0 0 382.397 5.480 1 30 GKEFRN CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]2c3c(ccc4ccccc43)OC[C@H]21 ZINC000040943271 205075191 /nfs/dbraw/zinc/07/51/91/205075191.db2.gz VFYWRYGVBYHWMB-WIYYLYMNSA-N 0 0 396.442 5.074 1 30 GKEFRN C[C@]12CC[C@@H]3c4ccc(C#N)cc4CC[C@H]3[C@@H]1CC[C@@]21CCC(C)(C)C(=O)O1 ZINC000049051689 205125800 /nfs/dbraw/zinc/12/58/00/205125800.db2.gz FUSRGELRHOAIOX-XIKCKBGFSA-N 0 0 377.528 5.516 1 30 GKEFRN Cc1cc(C=O)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)c1 ZINC000053314580 205134806 /nfs/dbraw/zinc/13/48/06/205134806.db2.gz PESFHFKJELBVGF-UHFFFAOYSA-N 0 0 387.395 5.432 1 30 GKEFRN C=CCC(=O)NCCc1c2cc(F)ccc2sc1Sc1ccc(F)cc1 ZINC000071340887 209111432 /nfs/dbraw/zinc/11/14/32/209111432.db2.gz QURSEHRPLOXNGN-UHFFFAOYSA-N 0 0 389.492 5.566 1 30 GKEFRN FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)C1=NNc1ccc(Cl)cc1 ZINC000071333201 205281623 /nfs/dbraw/zinc/28/16/23/205281623.db2.gz UKJGOHYDAFGFAK-OYKKKHCWSA-N 0 0 385.176 5.183 1 30 GKEFRN C=CCn1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)c2ccccc21 ZINC000072107214 209109981 /nfs/dbraw/zinc/10/99/81/209109981.db2.gz ZOTGMQFQXGPDFN-NDENLUEZSA-N 0 0 375.859 5.287 1 30 GKEFRN COc1ccc(N=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1 ZINC000072107114 205302695 /nfs/dbraw/zinc/30/26/95/205302695.db2.gz WXKCGYDRRWKCPY-UHFFFAOYSA-N 0 0 382.246 5.716 1 30 GKEFRN CCCCCCCCCCCc1ccc(/C=C2\N=C(c3ccco3)C=C2OC)[nH]1 ZINC000072111280 205305716 /nfs/dbraw/zinc/30/57/16/205305716.db2.gz NCRPZKZNZGWQCX-PYCFMQQDSA-N 0 0 394.559 7.055 1 30 GKEFRN Cc1cc(/C=C2\S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccccc1F ZINC000073139309 205354925 /nfs/dbraw/zinc/35/49/25/205354925.db2.gz BHVYGXCBTNJKCU-WLGCULAMSA-N 0 0 399.535 5.322 1 30 GKEFRN COc1cccc(-c2ccc(NC(=O)c3ccc4cc(C#N)ccc4c3)cc2)c1 ZINC000073197745 205355962 /nfs/dbraw/zinc/35/59/62/205355962.db2.gz QNNVWUUBCXAQPU-UHFFFAOYSA-N 0 0 378.431 5.639 1 30 GKEFRN C=C(CCCCCCCCCCCCC)CCCC(=O)O/C=C\COC(C)=O ZINC000073199009 205356201 /nfs/dbraw/zinc/35/62/01/205356201.db2.gz DNMGXMJBUOJKLE-PGMHBOJBSA-N 0 0 394.596 7.034 1 30 GKEFRN C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2CCCCCC ZINC000071318795 209109827 /nfs/dbraw/zinc/10/98/27/209109827.db2.gz SMWCGLYZCKMBEZ-IAPPQJPRSA-N 0 0 378.644 9.127 1 30 GKEFRN CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(N)cc2)N1 ZINC000084375200 205394729 /nfs/dbraw/zinc/39/47/29/205394729.db2.gz VXUHWEDQPUIZBU-UNMCSNQZSA-N 0 0 391.625 5.010 1 30 GKEFRN COc1ccc2[nH]cc(/C=C/C(=O)c3ccc4c(c3)C(C)(C)CCC4(C)C)c2c1 ZINC000095575440 205499652 /nfs/dbraw/zinc/49/96/52/205499652.db2.gz XXSMIBBAGCIUKP-YRNVUSSQSA-N 0 0 387.523 6.422 1 30 GKEFRN CCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)c(F)c1 ZINC000103288156 205645968 /nfs/dbraw/zinc/64/59/68/205645968.db2.gz RIFVBVNDPQBXJC-HXUWFJFHSA-N 0 0 375.434 6.135 1 30 GKEFRN C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)NC2CCCCC2)[C@H]1CC3 ZINC000103212429 206229551 /nfs/dbraw/zinc/22/95/51/206229551.db2.gz KODQAXXCDAORIC-DRPPXZNZSA-N 0 0 383.620 6.404 1 30 GKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@@]21C)CC[C@H](O)C4)C(C)C ZINC000034066485 206263833 /nfs/dbraw/zinc/26/38/33/206263833.db2.gz KDPTUANESCCNQL-QBRUDOHGSA-N 0 0 380.616 6.611 1 30 GKEFRN C[C@H]1C(=NC(=O)Nc2c(Cl)cccc2Cl)N(C)C[C@@H]1c1ccccc1 ZINC000169315605 211634599 /nfs/dbraw/zinc/63/45/99/211634599.db2.gz HYECWRXDVGLCKC-XAWPPJIKSA-N 0 0 376.287 5.289 1 30 GKEFRN CC(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)C32)cc1 ZINC000101553664 211402429 /nfs/dbraw/zinc/40/24/29/211402429.db2.gz OCDDZAAQDUCYOD-JOCHJYFZSA-N 0 0 397.518 6.322 1 30 aggregator GKEFRN O=C1N=c2ccccc2=C1NNc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000098081769 211377256 /nfs/dbraw/zinc/37/72/56/211377256.db2.gz CYIHXXOJHFTTAS-OCOZRVBESA-N 0 0 377.219 5.864 1 30 GKEFRN CC[C@H](c1ccccc1)C1C(=O)C[C@](Cc2ccccc2)(c2ccccc2)OC1=O ZINC000006424534 206651263 /nfs/dbraw/zinc/65/12/63/206651263.db2.gz ZVZAQLHSRCHCAG-YIXXDRMTSA-N 0 0 398.502 6.077 1 30 GKEFRN N#Cc1c2c(c(-c3ccc(Cl)cc3)c(C#N)c1N)S[C@H](c1ccccc1)C2 ZINC000095604997 211282561 /nfs/dbraw/zinc/28/25/61/211282561.db2.gz HWJFLLBWVUOZPA-IBGZPJMESA-N 0 0 387.895 5.722 1 30 GKEFRN CC(C)Nc1nc(Nc2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1C#N ZINC000095586052 211281106 /nfs/dbraw/zinc/28/11/06/211281106.db2.gz NHUYFJAIUQYWNM-UHFFFAOYSA-N 0 0 398.297 5.886 1 30 GKEFRN COc1ccc(C(=O)/C=C/c2ccc(N3CCCC3)cc2)c2c1C=CC(C)(C)O2 ZINC000084708151 211174595 /nfs/dbraw/zinc/17/45/95/211174595.db2.gz IGXCGYSNPMTPAI-XYOKQWHBSA-N 0 0 389.495 5.376 1 30 GKEFRN C#CCOC[C@@H](O)COCCC/C=C/C(=O)CCCCCCCCCCCC ZINC000082148990 211161162 /nfs/dbraw/zinc/16/11/62/211161162.db2.gz FYYSJLJQDBMKQN-MMYRTMNYSA-N 0 0 394.596 5.230 1 30 GKEFRN O=C(/C=C/c1cc2c(c3ccccc13)OC[C@H]1CO[C@@H]2O1)c1ccc(Cl)cc1 ZINC000073198390 211125859 /nfs/dbraw/zinc/12/58/59/211125859.db2.gz OEBHRAVVSVWOIU-DNWOZEIFSA-N 0 0 392.838 5.196 1 30 GKEFRN FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)C1=NNc1ccccc1Cl ZINC000071333402 211047584 /nfs/dbraw/zinc/04/75/84/211047584.db2.gz SFGKIRDDMRJGHW-OYKKKHCWSA-N 0 0 385.176 5.183 1 30 GKEFRN C=C1C(C)=C(C(=O)c2ccccc2)C(=O)N1c1cc(Cl)c(Cl)cc1Cl ZINC000064274791 210937598 /nfs/dbraw/zinc/93/75/98/210937598.db2.gz YSKZEKNNTQPJRU-UHFFFAOYSA-N 0 0 392.669 5.707 1 30 GKEFRN COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(C(F)(F)F)c3)C2)cc1 ZINC000036382244 210724493 /nfs/dbraw/zinc/72/44/93/210724493.db2.gz DEKGEJBTXKHCOY-CQSZACIVSA-N 0 0 380.793 5.898 3 30 GKEFRN O=C(/C=C/c1ccccn1)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000028521077 207342983 /nfs/dbraw/zinc/34/29/83/207342983.db2.gz HZZWNCCFXOXEGZ-OUKQBFOZSA-N 0 0 377.831 5.275 1 30 GKEFRN CCOC(=O)[C@H](C#N)[C@@H](c1ccc2ccccc2c1)c1cccc2ccccc21 ZINC000028865626 207349347 /nfs/dbraw/zinc/34/93/47/207349347.db2.gz KIQFYXQRTULPSW-RPBOFIJWSA-N 0 0 379.459 5.828 1 30 GKEFRN CCOC(=O)[C@H](C#N)[C@@H](c1cccc2ccccc21)c1ccnc2ccccc21 ZINC000028865673 207349573 /nfs/dbraw/zinc/34/95/73/207349573.db2.gz JQLVEVVYMMZDNU-VWNXMTODSA-N 0 0 380.447 5.223 1 30 GKEFRN N#CC[C@H]1c2ccc(Cl)cc2CC[C@@H]1NC(=O)Nc1cccc2cnccc21 ZINC000028959375 207352402 /nfs/dbraw/zinc/35/24/02/207352402.db2.gz CQLVRVGGQWQYDB-FPOVZHCZSA-N 0 0 390.874 5.022 1 30 GKEFRN N#Cc1cccc(NC(=S)Nc2ccc3ncnc(Nc4ccccc4)c3c2)c1 ZINC000045291405 207653287 /nfs/dbraw/zinc/65/32/87/207653287.db2.gz CHHLKGPSQCEWEL-UHFFFAOYSA-N 0 0 396.479 5.054 1 30 GKEFRN CCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCC(=O)OCC ZINC000066103825 207878191 /nfs/dbraw/zinc/87/81/91/207878191.db2.gz PIJCEZOSZITTQT-LEWJYISDSA-N 0 0 384.601 6.551 1 30 GKEFRN Cc1ccc([C@H]2C[C@H](c3cccs3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 ZINC000072172216 207988395 /nfs/dbraw/zinc/98/83/95/207988395.db2.gz RXZDXTGOHNWEQJ-RTBURBONSA-N 0 0 386.472 5.478 1 30 GKEFRN CCCCCCCCCCCCO[C@@]1(c2ccccc2)NC(=O)c2cnccc21 ZINC000073164623 208034127 /nfs/dbraw/zinc/03/41/27/208034127.db2.gz YLXVMQUQJZEYRK-RUZDIDTESA-N 0 0 394.559 5.964 1 30 GKEFRN COc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c2c1C=CC(C)(C)O2 ZINC000084711490 208099250 /nfs/dbraw/zinc/09/92/50/208099250.db2.gz QIUVFVULFAKALZ-UXBLZVDNSA-N 0 0 388.385 5.794 1 30 GKEFRN CN(C(=O)c1cc2c(s1)-c1ccc(C#N)cc1OCC2)c1ccccc1Cl ZINC000082150972 208082903 /nfs/dbraw/zinc/08/29/03/208082903.db2.gz NEURHCWUQZJZMV-UHFFFAOYSA-N 0 0 394.883 5.152 1 30 GKEFRN C=C[C@@](C)(/C=C/c1ccc(OC(=O)CCCCCCC)cc1)CCC=C(C)C ZINC000084538193 208090346 /nfs/dbraw/zinc/09/03/46/208090346.db2.gz BKRLMOAQDKQAPN-MLBYCOPISA-N 0 0 382.588 7.904 1 30 GKEFRN CCCCCCC/C=C/c1c(-c2ccc(O)cc2)noc1-c1ccc(O)cc1 ZINC000084690592 208097437 /nfs/dbraw/zinc/09/74/37/208097437.db2.gz QCCVIOTUBIQQAM-CMDGGOBGSA-N 0 0 377.484 6.794 1 30 GKEFRN c1ccc(Cn2c3ccccc3c3c2-c2ccccc2C3=NNc2ccccc2)cc1 ZINC000095586348 208235724 /nfs/dbraw/zinc/23/57/24/208235724.db2.gz MTLTUBUPYRBNBN-KDJFERLWSA-N 0 0 399.497 6.535 1 30 GKEFRN O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\c1ccc(Cl)cc1 ZINC000095596689 208236154 /nfs/dbraw/zinc/23/61/54/208236154.db2.gz XZQIYUQUEBWNTO-YBEGLDIGSA-N 0 0 397.912 5.355 1 30 GKEFRN C=CC(=O)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1 ZINC000095587223 208237105 /nfs/dbraw/zinc/23/71/05/208237105.db2.gz TWKRFLWDMHZWHO-JYFOCSDGSA-N 0 0 398.289 5.058 1 30 GKEFRN C/C=C(/C)COc1cccc2c1C(=O)C=CC21Oc2cccc3cccc(c32)O1 ZINC000026638983 210502645 /nfs/dbraw/zinc/50/26/45/210502645.db2.gz XNTZPZCWQSHMNB-XFQLMFQHSA-N 0 0 384.431 5.562 1 30 GKEFRN C=C[C@H](c1ccccc1)C1C(=O)C[C@](CCC)(CCc2ccccc2)OC1=O ZINC000100785329 208380159 /nfs/dbraw/zinc/38/01/59/208380159.db2.gz OLPXRLHNRXBKGE-BWKNWUBXSA-N 0 0 376.496 5.887 1 30 GKEFRN CCCCCCCC[C@@H]1C(CCC)=NO[C@@H]1CCCCCCCC(=O)OC ZINC000103250960 208421762 /nfs/dbraw/zinc/42/17/62/208421762.db2.gz VERZSNQCDLNFBK-IFMALSPDSA-N 0 0 381.601 6.812 1 30 GKEFRN CCCCCN(CCCCC)c1ccc2cc(C#N)c3nc4ccccc4n3c2c1 ZINC000169324033 208730580 /nfs/dbraw/zinc/73/05/80/208730580.db2.gz ZIRMQLFUZXOKTL-UHFFFAOYSA-N 0 0 398.554 6.699 1 30 GKEFRN C=C1CC[C@H]2C[C@H]1C(C)(C)C[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C=C2C ZINC000040424467 209092907 /nfs/dbraw/zinc/09/29/07/209092907.db2.gz GSGDDCHLPXMRAC-ZDWSWWKHSA-N 0 0 382.500 5.372 1 30 GKEFRN C/C=C/[C@](C#N)(Cc1ccccc1)O[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C ZINC000005833464 220902734 /nfs/dbraw/zinc/90/27/34/220902734.db2.gz FSDJJEDUCMSVDH-BPQMOPKJSA-N 0 0 396.427 5.284 1 30 GKEFRN CCCC[C@H]1Cc2cc(OC)ccc2-c2c(/C=N/O)c3ccc(OC)cc3n21 ZINC000013606377 221277151 /nfs/dbraw/zinc/27/71/51/221277151.db2.gz XYHWCFJBHSLFKV-GCMSVZMUSA-N 0 0 378.472 5.421 1 30 GKEFRN CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OC ZINC000013812985 221290904 /nfs/dbraw/zinc/29/09/04/221290904.db2.gz WCNVEOXERDZIOX-UHFFFAOYSA-N 0 0 398.260 5.020 1 30 GKEFRN CCCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S ZINC000014980500 221323125 /nfs/dbraw/zinc/32/31/25/221323125.db2.gz PZSZPWMMEYYXPV-UHFFFAOYSA-N 0 0 380.557 5.007 1 30 GKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21 ZINC000013520584 581091132 /nfs/dbraw/zinc/09/11/32/581091132.db2.gz JPMBLPVHJHQFHR-HKGZJRCASA-N 0 0 386.539 6.019 1 30 GKEFRN Cc1ccc(/C(=N/O)N2c3ccccc3CC[C@@H]2C)c(Oc2cccc(F)c2)n1 ZINC000072184545 136167549 /nfs/dbraw/zinc/16/75/49/136167549.db2.gz DTNBDGQFLMLPQZ-DAAIQYDRSA-N 0 0 391.446 5.299 1 30 GKEFRN Cc1ccc(N2COc3ccc(C(=O)/C=C/c4ccc(Cl)cc4)cc3C2)cc1 ZINC000103292232 136191204 /nfs/dbraw/zinc/19/12/04/136191204.db2.gz SIXWSKFVWLRAIH-WUXMJOGZSA-N 0 0 389.882 5.901 1 30 GKEFRN N#Cc1cccc(Cn2c3cc(Cl)c(Cl)cc3nc2CC(F)(F)F)c1 ZINC000028817683 221683894 /nfs/dbraw/zinc/68/38/94/221683894.db2.gz WCDJXTGIOSOIHW-UHFFFAOYSA-N 0 0 384.188 5.368 1 30 GKEFRN CC(C)C1=C(Sc2ccccc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C ZINC000036160223 221844863 /nfs/dbraw/zinc/84/48/63/221844863.db2.gz CFLANIUOLLYASU-UHFFFAOYSA-N 0 0 390.548 6.225 1 30 GKEFRN CCCCCCCCCCCCCCC(=O)C(=O)NCCCCC(=O)OCC ZINC000049872367 222002118 /nfs/dbraw/zinc/00/21/18/222002118.db2.gz CQOIAQSLWKSDAN-UHFFFAOYSA-N 0 0 397.600 5.496 1 30 GKEFRN O=C1c2c(cccc2OCC2CCCCC2)O/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000049802512 222002374 /nfs/dbraw/zinc/00/23/74/222002374.db2.gz AIZOFFYQIHSUAD-MOSHPQCFSA-N 0 0 379.412 5.170 1 30 GKEFRN CC1(C)CC(=O)C=C(c2ccc(-c3cccc4c5ccccc5sc43)cc2)C1=O ZINC000061921071 222062277 /nfs/dbraw/zinc/06/22/77/222062277.db2.gz OERALGRGUJFDBW-UHFFFAOYSA-N 0 0 396.511 6.673 3 30 GKEFRN COc1cc(-c2ccc3c(c2)C(=O)/C(=C/c2ccsc2)O3)cc(OC)c1OC ZINC000061948115 222064213 /nfs/dbraw/zinc/06/42/13/222064213.db2.gz AEXBWAMJKNUJGN-LSCVHKIXSA-N 0 0 394.448 5.057 3 30 GKEFRN COc1ccccc1-c1sc2ccccc2c1C#Cc1ccc(N(C)C)cc1 ZINC000061969032 222064272 /nfs/dbraw/zinc/06/42/72/222064272.db2.gz NTVQYSHMADJYQA-UHFFFAOYSA-N 0 0 383.516 6.043 3 30 GKEFRN CC(=O)c1cc2cc(/C=C/C(=O)c3ccc(C)cc3)c3ccccc3c2oc1=O ZINC000064560518 222074039 /nfs/dbraw/zinc/07/40/39/222074039.db2.gz CPXLQVLGPCDKEO-VAWYXSNFSA-N 0 0 382.415 5.353 1 30 GKEFRN C[C@@]12CCC3(C=C1CC/C(=C\c1ccc(Cl)cc1)C2=O)SCCS3 ZINC000071316057 222179730 /nfs/dbraw/zinc/17/97/30/222179730.db2.gz NEOIFLNDJNQAPU-LBKOFNPBSA-N 0 0 376.974 5.989 1 30 GKEFRN C=CCOC(=O)N1CC[C@@H]2C[C@H]1c1c2cccc1-c1ccc(C(F)(F)F)cc1 ZINC000072137784 222210252 /nfs/dbraw/zinc/21/02/52/222210252.db2.gz OOIBKSKXZOAFFJ-BEFAXECRSA-N 0 0 387.401 5.929 1 30 GKEFRN COc1ccc2[nH]c(=NN=Cc3ccc(Oc4ccccc4)cc3)sc2c1 ZINC000073240234 222269218 /nfs/dbraw/zinc/26/92/18/222269218.db2.gz VLVKGPWGOUGZLI-HMAPJEAMSA-N 0 0 375.453 5.543 1 30 GKEFRN CC(C)(C)c1ccc2c(c1)C(=O)/C(=C/c1ccc3oc4ccccc4c3c1)CO2 ZINC000095560969 222355419 /nfs/dbraw/zinc/35/54/19/222355419.db2.gz PKGYSUHFILHBAE-SFQUDFHCSA-N 0 0 382.459 6.542 1 30 GKEFRN C=CCN1[C@@H](c2ccc(Cl)cc2)[C@H](C)/C(=N/O)C[C@H]1c1ccc(Cl)cc1 ZINC000095573797 222356393 /nfs/dbraw/zinc/35/63/93/222356393.db2.gz GBHOPUBPDUOXEU-QTZOHWOPSA-N 0 0 389.326 6.134 1 30 GKEFRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)c1ccccc1 ZINC000096941853 222432328 /nfs/dbraw/zinc/43/23/28/222432328.db2.gz RXGWPYJBFBYABI-SOPGZXPBSA-N 0 0 376.540 5.873 1 30 GKEFRN Cc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3c2ccc2c3CCCC2(C)C)cc1 ZINC000101040867 222466541 /nfs/dbraw/zinc/46/65/41/222466541.db2.gz NLTXBOIJJNLCJR-UHFFFAOYSA-N 0 0 387.523 5.854 1 30 GKEFRN CC[C@H]1/C(=N\OCc2ccccc2)C[C@@H](c2ccccc2)O[C@@H]1c1ccccc1 ZINC000102257045 222481046 /nfs/dbraw/zinc/48/10/46/222481046.db2.gz MHSMANNOLZHLQL-FTBOIYHGSA-N 0 0 385.507 6.488 1 30 GKEFRN C=CCN(C(=O)c1oc(=O)c2ccccc2c1-c1ccccc1)C1CCCCC1 ZINC000006737045 518741821 /nfs/dbraw/zinc/74/18/21/518741821.db2.gz LZERADXGVAQMNX-UHFFFAOYSA-N 0 0 387.479 5.421 1 30 GKEFRN COc1ccc(CN=Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 ZINC000004410042 523447632 /nfs/dbraw/zinc/44/76/32/523447632.db2.gz VDMOFDFYCVDEHP-AWQFTUOYSA-N 0 0 378.284 5.572 1 30 GKEFRN C=CC(C)(C)[C@@]12CCN(C)[C@@H]1N(CC=C(C)C)c1cc(Br)ccc12 ZINC000032296420 560089315 /nfs/dbraw/zinc/08/93/15/560089315.db2.gz AJYIZQUARKFPEC-TZIWHRDSSA-N 0 0 389.381 5.347 1 30 biogenic,in-vitro GKEFRN CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CO)CO ZINC000032840828 571745288 /nfs/dbraw/zinc/74/52/88/571745288.db2.gz YRAZXZXQMMJRRV-KTKRTIGZSA-N 0 0 384.601 5.701 1 30 endogenous,in-man GKEFRN C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000040164547 571757075 /nfs/dbraw/zinc/75/70/75/571757075.db2.gz INDVLXYUCBVVKW-QWDJEJJDSA-N 0 0 398.675 7.555 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCC=CC(=O)C[C@@H](O)COC(C)=O ZINC000085583419 571782929 /nfs/dbraw/zinc/78/29/29/571782929.db2.gz NLXNQLZUOMHEHB-SDFCAVLBSA-N 0 0 382.585 5.907 1 30 endogenous,in-man GKEFRN CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C ZINC000085589823 571785207 /nfs/dbraw/zinc/78/52/07/571785207.db2.gz ZVOMLLYYTWFWOA-XPTLAUCJSA-O 0 0 398.608 5.684 1 30 endogenous,in-man GKEFRN CCCCCCCCCCC/C=C\CCCCC=CC=CC(=O)NCC(C)C ZINC000085649606 571787109 /nfs/dbraw/zinc/78/71/09/571787109.db2.gz KDMZDJSBTQFEKT-RUAVVDHUSA-N 0 0 389.668 8.749 1 30 endogenous,in-man GKEFRN CCCCCCCCCCCCCCCCCCCCCCCCC(C)C ZINC000086051460 571794904 /nfs/dbraw/zinc/79/49/04/571794904.db2.gz BEBPORIYFVRVCP-UHFFFAOYSA-N 0 0 380.745 10.635 1 30 endogenous,in-man GKEFRN CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261497942 571862655 /nfs/dbraw/zinc/86/26/55/571862655.db2.gz QQIOPZFVTIHASB-OXZIYBNFSA-N 0 0 398.675 7.843 1 30 endogenous,in-man GKEFRN C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000040164546 574414567 /nfs/dbraw/zinc/41/45/67/574414567.db2.gz INDVLXYUCBVVKW-QLFGZKDCSA-N 0 0 398.675 7.555 1 30 endogenous,in-man GKEFRN Cc1c2sc3c(c2nc(Cl)c1C#N)[C@@H](c1ccccc1Cl)CC(=O)N3 ZINC000045258839 581093705 /nfs/dbraw/zinc/09/37/05/581093705.db2.gz RWOFRSMYUDDPAI-SNVBAGLBSA-N 0 0 388.279 5.257 1 30 GKEFRN CC[C@@]1(c2ccsc2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21 ZINC000040379260 581094451 /nfs/dbraw/zinc/09/44/51/581094451.db2.gz WTRBRWVNOOZMRV-QFIPXVFZSA-N 0 0 392.455 5.048 1 30 GKEFRN C[C@H](c1nccn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000043120195 581097804 /nfs/dbraw/zinc/09/78/04/581097804.db2.gz XHUDHUJYLCGFAN-CQSZACIVSA-N 0 0 385.298 5.366 1 30 GKEFRN CCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+]1(C)CCCCC1 ZINC000043285326 717128989 /nfs/dbraw/zinc/12/89/89/717128989.db2.gz YYOKQCIRJQDCHU-UHFFFAOYSA-O 0 0 392.541 5.671 1 30 GKEFRN