smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C(\C)C(=O)c1c(OC)c2c(c3c(-c4ccccc4)cc(=O)oc13)OC(C)(C)C=C2 ZINC000000608232 291281000 /nfs/dbraw/zinc/28/10/00/291281000.db2.gz PMBLOLOJQZPEND-GIDUJCDVSA-N 0 0 416.473 5.802 10 30 biogenic,in-vitro HKEERN CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 ZINC000000900667 560179635 /nfs/dbraw/zinc/17/96/35/560179635.db2.gz KAATUXNTWXVJKI-NLWGTHIKSA-N 0 0 416.304 6.178 10 30 in-vitro HKEERN COc1ccc([C@@H]2CC(=O)C=C(SCC(=O)c3ccc(Cl)cc3)S2)cc1 ZINC000001038292 525235617 /nfs/dbraw/zinc/23/56/17/525235617.db2.gz OHNKLIJBSKHCMS-IBGZPJMESA-N 0 0 404.940 5.553 10 30 HKEERN C(=N/c1cccc2c(/N=C/c3c[nH]c4ccccc34)cccc12)\c1c[nH]c2ccccc12 ZINC000001226872 518378067 /nfs/dbraw/zinc/37/80/67/518378067.db2.gz LSBYKKKJBPGCLF-LTTYKRRRSA-N 0 0 412.496 7.304 10 30 HKEERN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C)c(C)c1 ZINC000001411594 557259357 /nfs/dbraw/zinc/25/93/57/557259357.db2.gz LMJPDWSQIODPHV-VHAJSEAWSA-N 0 0 421.566 5.067 10 30 HKEERN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C)c(C)c1 ZINC000001411596 557259331 /nfs/dbraw/zinc/25/93/31/557259331.db2.gz LMJPDWSQIODPHV-AGHKFTSRSA-N 0 0 421.566 5.067 10 30 HKEERN C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O ZINC000002008845 291281138 /nfs/dbraw/zinc/28/11/38/291281138.db2.gz XRYVAQQLDYTHCL-NPMXOYFQSA-N 0 0 424.493 5.307 10 30 biogenic,in-vivo HKEERN Cc1c(C)n(Cc2cccc(Cl)c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1C#N ZINC000002148738 569288911 /nfs/dbraw/zinc/28/89/11/569288911.db2.gz FOIJFCKRJYWPMN-UHFFFAOYSA-N 0 0 419.956 6.228 10 30 HKEERN O=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1 ZINC000002151086 557319574 /nfs/dbraw/zinc/31/95/74/557319574.db2.gz RUVZMWVPMORHGQ-UHFFFAOYSA-N 0 0 405.322 5.593 10 30 HKEERN CCCCCCCCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1 ZINC000002510073 557353769 /nfs/dbraw/zinc/35/37/69/557353769.db2.gz ZOXYTGBZWQIMLL-UHFFFAOYSA-N 0 0 403.522 6.748 10 30 HKEERN C=CCN1C(=O)/C(=C/c2ccc(-c3ccccc3OC(F)(F)F)o2)SC1=S ZINC000002999208 568593642 /nfs/dbraw/zinc/59/36/42/568593642.db2.gz FXNZFGLGYVCINW-GDNBJRDFSA-N 0 0 411.426 5.232 10 30 HKEERN N#Cc1cc(Cc2ccc3c4ccccc4ccc3c2C#N)cc2c1ccc1ccccc12 ZINC000003126348 568856657 /nfs/dbraw/zinc/85/66/57/568856657.db2.gz IXJJCXATJSXNJM-UHFFFAOYSA-N 0 0 418.499 7.634 10 30 in-vitro HKEERN Cc1ccc(/N=C/C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccc(C)cc2)cc1 ZINC000003129793 569363300 /nfs/dbraw/zinc/36/33/00/569363300.db2.gz ZYKGTFFTGKPVQI-CLCCEFQUSA-N 0 0 415.536 7.642 10 30 HKEERN Cc1ccc(/N=C/C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccc(C)cc2)cc1 ZINC000003129794 569363307 /nfs/dbraw/zinc/36/33/07/569363307.db2.gz ZYKGTFFTGKPVQI-NQFKHPPRSA-N 0 0 415.536 7.642 10 30 HKEERN Cc1cc2nc(-c3cccc(/N=C/c4cc5c(cc4[N+](=O)[O-])OCO5)c3)oc2cc1C ZINC000003144804 568858200 /nfs/dbraw/zinc/85/82/00/568858200.db2.gz UPGRSYXPQAEBRJ-BHGWPJFGSA-N 0 0 415.405 5.499 10 30 HKEERN Cn1c2ccccc2c(C#N)c1COc1ccc(Br)cc1Br ZINC000003627642 568920678 /nfs/dbraw/zinc/92/06/78/568920678.db2.gz WZPFSEBRDKXCHQ-UHFFFAOYSA-N 0 0 420.104 5.154 10 30 HKEERN N#Cc1c(Cl)nc(Nc2ccccc2OCCC(F)(F)F)c(Cl)c1Cl ZINC000003770988 568926363 /nfs/dbraw/zinc/92/63/63/568926363.db2.gz PHWVDITUOGNNMN-UHFFFAOYSA-N 0 0 410.610 5.988 10 30 HKEERN C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2 ZINC000003775646 568963141 /nfs/dbraw/zinc/96/31/41/568963141.db2.gz SUPRHWQIFJRUCQ-QRQCRPRQSA-N 0 0 424.493 5.307 10 30 HKEERN Cc1c(F)c(F)c(COC(=O)[C@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F ZINC000004098972 560196303 /nfs/dbraw/zinc/19/63/03/560196303.db2.gz ZFHGXWPMULPQSE-DLGWSKDZSA-N 0 0 418.736 5.552 10 30 in-vitro HKEERN Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F ZINC000004098973 560196305 /nfs/dbraw/zinc/19/63/05/560196305.db2.gz ZFHGXWPMULPQSE-OVGMLNDJSA-N 0 0 418.736 5.552 10 30 in-vitro HKEERN C=C(CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C ZINC000004099144 574412240 /nfs/dbraw/zinc/41/22/40/574412240.db2.gz HLAWVOWADPNAGN-BAHZUFOISA-N 0 0 410.686 7.865 10 30 endogenous,in-man HKEERN C#C[C@]1(O)CC[C@H]2[C@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5)ccc4[C@H]3CC[C@]21C ZINC000004369678 568963701 /nfs/dbraw/zinc/96/37/01/568963701.db2.gz FXQAXGWCZPTTRN-CAKRBILKSA-N 0 0 417.505 5.608 10 30 HKEERN C#C[C@]1(O)CC[C@H]2[C@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5)ccc4[C@H]3CC[C@@]21C ZINC000004369679 568963736 /nfs/dbraw/zinc/96/37/36/568963736.db2.gz FXQAXGWCZPTTRN-RXBPMRIASA-N 0 0 417.505 5.608 10 30 HKEERN C#C[C@]1(O)CC[C@H]2[C@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5)ccc4[C@@H]3CC[C@]21C ZINC000004369682 568963664 /nfs/dbraw/zinc/96/36/64/568963664.db2.gz FXQAXGWCZPTTRN-IYMLOVEFSA-N 0 0 417.505 5.608 10 30 HKEERN C#C[C@]1(O)CC[C@H]2[C@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5)ccc4[C@@H]3CC[C@@]21C ZINC000004369683 568963608 /nfs/dbraw/zinc/96/36/08/568963608.db2.gz FXQAXGWCZPTTRN-LROMGURASA-N 0 0 417.505 5.608 10 30 HKEERN COc1ccc(-c2csc(N=NCc3c4ccccc4cc4ccccc43)n2)cc1 ZINC000004475428 560606028 /nfs/dbraw/zinc/60/60/28/560606028.db2.gz GXWXEBVEARXKDF-YSMPRRRNSA-N 0 0 409.514 6.571 10 30 HKEERN CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O ZINC000004654677 560198909 /nfs/dbraw/zinc/19/89/09/560198909.db2.gz GBZJQQUISHXMFL-YNFQZBBQSA-N 0 0 421.537 5.767 10 30 in-vitro HKEERN O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000005061234 568960183 /nfs/dbraw/zinc/96/01/83/568960183.db2.gz NLZQOHRDWSSSBQ-DNFIYLLGSA-N 0 0 401.893 6.656 10 30 HKEERN O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000005061237 568960193 /nfs/dbraw/zinc/96/01/93/568960193.db2.gz NLZQOHRDWSSSBQ-GFIQOPKTSA-N 0 0 401.893 6.656 10 30 HKEERN Clc1ccc2nc(N=NCc3ccc4cccnc4c3)nc(-c3ccccc3)c2c1 ZINC000005091964 559243857 /nfs/dbraw/zinc/24/38/57/559243857.db2.gz CMLXWLCBGOMGIN-JFLMPSFJSA-N 0 0 409.880 5.944 10 30 HKEERN CN(C)c1ccc(/C=N\c2ccc3c(c2)oc(-c2ccccc2)c3-c2ccccc2)cc1 ZINC000005248106 560549057 /nfs/dbraw/zinc/54/90/57/560549057.db2.gz OBZKFDSQCVIPDJ-COEJQBHMSA-N 0 0 416.524 7.583 10 30 HKEERN CC(=O)Nc1ccc(N=NC(N=Nc2ccc(NC(C)=O)cc2)c2ccccc2)cc1 ZINC000005283574 557643442 /nfs/dbraw/zinc/64/34/42/557643442.db2.gz BEOTYMFERUPCLX-APMLRZHMSA-N 0 0 414.469 5.161 10 30 HKEERN CC(C)(C)c1cc(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc(C(C)(C)C)c1O ZINC000005293125 557643654 /nfs/dbraw/zinc/64/36/54/557643654.db2.gz HMFCMRXMGUNALR-OXUBWTJQSA-N 0 0 414.418 6.129 10 30 HKEERN CC(=NOC(=O)Nc1ccc(Cl)cc1)C(C)(C)NC(=O)Nc1ccc(C)cc1 ZINC000005363208 557646921 /nfs/dbraw/zinc/64/69/21/557646921.db2.gz AVANLKXYBRBQME-QFEZKATASA-N 0 0 402.882 5.173 10 30 HKEERN Oc1ccc(Br)cc1/C=N/c1nc2ccccc2n1Cc1ccccc1 ZINC000005491425 557657550 /nfs/dbraw/zinc/65/75/50/557657550.db2.gz SYNNWQDWUMKWPZ-YDZHTSKRSA-N 0 0 406.283 5.303 10 30 HKEERN CC(C)(C)c1ccc([C@@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)cc1 ZINC000005499578 557658124 /nfs/dbraw/zinc/65/81/24/557658124.db2.gz LYIUSWODPJVZSF-QFIPXVFZSA-N 0 0 411.545 5.922 10 30 HKEERN CC(C)(C)c1ccc([C@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)cc1 ZINC000005499609 557658185 /nfs/dbraw/zinc/65/81/85/557658185.db2.gz LYIUSWODPJVZSF-JOCHJYFZSA-N 0 0 411.545 5.922 10 30 HKEERN O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000005589064 557663615 /nfs/dbraw/zinc/66/36/15/557663615.db2.gz USEUHINEHWTAQH-WMRKYXMISA-N 0 0 412.445 5.910 10 30 HKEERN O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000005589066 557663556 /nfs/dbraw/zinc/66/35/56/557663556.db2.gz USEUHINEHWTAQH-AWWNJUOUSA-N 0 0 412.445 5.910 10 30 HKEERN O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000005589068 557663656 /nfs/dbraw/zinc/66/36/56/557663656.db2.gz USEUHINEHWTAQH-TWQGRECQSA-N 0 0 412.445 5.910 10 30 HKEERN O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000005589070 557663647 /nfs/dbraw/zinc/66/36/47/557663647.db2.gz USEUHINEHWTAQH-OTZLRFHTSA-N 0 0 412.445 5.910 10 30 HKEERN N#Cc1c(SCc2ccccc2Cl)nc2c(c1-c1ccccc1F)CCCC2 ZINC000005589422 560625987 /nfs/dbraw/zinc/62/59/87/560625987.db2.gz KAKGSKSHEQOXFP-UHFFFAOYSA-N 0 0 408.929 6.584 10 30 HKEERN BrC(/C=N/c1ccccc1-c1nc2ccccc2[nH]1)=C\c1ccccc1 ZINC000005635320 557665926 /nfs/dbraw/zinc/66/59/26/557665926.db2.gz MLINQZJTUGRBII-BEWIEFEOSA-N 0 0 402.295 6.368 10 30 HKEERN CCC(=O)c1cc(-c2cccc(N=Cc3ccc([N+](=O)[O-])s3)c2)nc2ccccc21 ZINC000005711088 557669822 /nfs/dbraw/zinc/66/98/22/557669822.db2.gz ZSIUIBJRNYAKQF-ZVHZXABRSA-N 0 0 415.474 6.215 10 30 HKEERN C=CCOc1ccc(/C=C2/C=C(c3ccc(OC)cc3)OC2=O)cc1Br ZINC000005720470 568965813 /nfs/dbraw/zinc/96/58/13/568965813.db2.gz FDPRVVWTXXQEOV-WJDWOHSUSA-N 0 0 413.267 5.004 10 30 HKEERN C[C@H](CCC[C@H](C)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000005762784 571689500 /nfs/dbraw/zinc/68/95/00/571689500.db2.gz KVJVJJWIEXCECB-VSSQKROFSA-N 0 0 416.646 5.540 10 30 endogenous,in-man HKEERN S=C1N=NC(c2ccc(Cl)cc2)N1N=Cc1cccc(Oc2ccccc2)c1 ZINC000005873966 557678499 /nfs/dbraw/zinc/67/84/99/557678499.db2.gz NCWHXUDDPSZKKP-UCQKPKSFSA-N 0 0 406.898 5.562 10 30 HKEERN C=CCNC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000006034571 568966762 /nfs/dbraw/zinc/96/67/62/568966762.db2.gz BLEIIIXTZXQWOV-QGZVFWFLSA-N 0 0 410.583 5.376 10 30 HKEERN C=CCNC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000006034589 568966694 /nfs/dbraw/zinc/96/66/94/568966694.db2.gz BLEIIIXTZXQWOV-KRWDZBQOSA-N 0 0 410.583 5.376 10 30 HKEERN C=CCNC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000006238120 568967389 /nfs/dbraw/zinc/96/73/89/568967389.db2.gz MHCKOGNWGUHNPP-MRXNPFEDSA-N 0 0 410.583 5.376 10 30 HKEERN C=CCNC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000006238145 568967352 /nfs/dbraw/zinc/96/73/52/568967352.db2.gz MHCKOGNWGUHNPP-INIZCTEOSA-N 0 0 410.583 5.376 10 30 HKEERN Cc1ccc([C@@H]2C3C(=O)CCCC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000006720410 557717316 /nfs/dbraw/zinc/71/73/16/557717316.db2.gz USOLIRLEVVWKOM-AREMUKBSSA-N 0 0 408.501 5.816 10 30 HKEERN Cc1ccc([C@H]2C3C(=O)CCCC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000006720411 557717333 /nfs/dbraw/zinc/71/73/33/557717333.db2.gz USOLIRLEVVWKOM-SANMLTNESA-N 0 0 408.501 5.816 10 30 HKEERN Cc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1Cc1ccco1 ZINC000007166089 526096554 /nfs/dbraw/zinc/09/65/54/526096554.db2.gz DLGNAUROHGLVEH-AUEPDCJTSA-N 0 0 406.364 5.119 10 30 HKEERN CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC ZINC000008221074 291291036 /nfs/dbraw/zinc/29/10/36/291291036.db2.gz ZPVRGRJHOPAZOE-UHFFFAOYSA-N 0 0 422.782 10.738 10 30 endogenous,in-man HKEERN CCCCCCCCCCCCC[C@@H](CC1=CC(=O)C=C(OC)C1=O)OC(C)=O ZINC000008234337 560207888 /nfs/dbraw/zinc/20/78/88/560207888.db2.gz CVZNKLNAHBTINT-QFIPXVFZSA-N 0 0 406.563 5.618 10 30 in-vitro HKEERN CCCCCCCCCCCCC[C@H](CC1=CC(=O)C=C(OC)C1=O)OC(C)=O ZINC000008234338 291291447 /nfs/dbraw/zinc/29/14/47/291291447.db2.gz CVZNKLNAHBTINT-JOCHJYFZSA-N 0 0 406.563 5.618 10 30 biogenic,in-vitro HKEERN CCCCCCCOc1ccc(-c2noc(-c3ccc(CCCCC)cc3)n2)cc1 ZINC000008386841 520062716 /nfs/dbraw/zinc/06/27/16/520062716.db2.gz HAXFCSVACLGTQR-UHFFFAOYSA-N 0 0 406.570 7.486 10 30 HKEERN CCN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000008654211 521511489 /nfs/dbraw/zinc/51/14/89/521511489.db2.gz VIMTWHUJXXKFTN-JUPUPRTNSA-N 0 0 422.550 5.395 10 30 HKEERN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)ccc1Cl ZINC000008715739 557801249 /nfs/dbraw/zinc/80/12/49/557801249.db2.gz RFERSWYZIZEOCQ-OAQYLSRUSA-N 0 0 421.855 5.570 10 30 HKEERN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)ccc1Cl ZINC000008715744 557801363 /nfs/dbraw/zinc/80/13/63/557801363.db2.gz RFERSWYZIZEOCQ-NRFANRHFSA-N 0 0 421.855 5.570 10 30 HKEERN Fc1c2c(c(F)c(F)c1F)/C(=N/N(c1ccccc1)c1ccccc1)c1ccccc1-2 ZINC000009056395 557820967 /nfs/dbraw/zinc/82/09/67/557820967.db2.gz FVWVUYYNXJQGCK-QCWLDUFUSA-N 0 0 418.393 6.814 10 30 HKEERN C=CCN1C(=O)c2ccccc2[C@H]1c1c2ccccc2[nH]c1-c1cc(OC)ccc1OC ZINC000009934856 518852990 /nfs/dbraw/zinc/85/29/90/518852990.db2.gz PFEXSLDAEKKLAH-SANMLTNESA-N 0 0 424.500 5.583 10 30 HKEERN C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O ZINC000012493887 571693986 /nfs/dbraw/zinc/69/39/86/571693986.db2.gz FCKJYANJHNLEEP-HBOSYIFOSA-N 0 0 416.646 5.705 10 30 endogenous,in-man HKEERN C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)C[C@@H](O)CC(C)(C)O)CC[C@H]12 ZINC000012496959 571696030 /nfs/dbraw/zinc/69/60/30/571696030.db2.gz JVBPQHSRTHJMLM-XKGBMWBXSA-N 0 0 416.646 5.705 10 30 endogenous,in-man HKEERN C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)C[C@H](O)CC(C)(C)O)CC[C@H]12 ZINC000012496962 571695946 /nfs/dbraw/zinc/69/59/46/571695946.db2.gz JVBPQHSRTHJMLM-SFGVBZQGSA-N 0 0 416.646 5.705 10 30 endogenous,in-man HKEERN CCN1C/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)C1 ZINC000012504586 558423762 /nfs/dbraw/zinc/42/37/62/558423762.db2.gz GTMASLQXBKMFQK-QFFDILLMSA-N 0 0 415.621 6.653 10 30 HKEERN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(C[C@@H]1CO1)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000012506544 558423801 /nfs/dbraw/zinc/42/38/01/558423801.db2.gz DVVLSHWEHUZOIF-QJMSMHCNSA-N 0 0 414.567 6.533 10 30 HKEERN C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5)ccc4[C@@H]3CC[C@@]21C ZINC000013467024 568999680 /nfs/dbraw/zinc/99/96/80/568999680.db2.gz FXQAXGWCZPTTRN-UUNMLIRYSA-N 0 0 417.505 5.608 10 30 HKEERN C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013512287 571703026 /nfs/dbraw/zinc/70/30/26/571703026.db2.gz KVJVJJWIEXCECB-OICBIKJFSA-N 0 0 416.646 5.540 10 30 endogenous,in-man HKEERN C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013540644 560219129 /nfs/dbraw/zinc/21/91/29/560219129.db2.gz CXUORUGFOXGJNY-LUZKGJLSSA-N 0 0 400.647 6.569 10 30 in-vitro HKEERN C[C@H](CCC[C@H](C)CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013540646 560219120 /nfs/dbraw/zinc/21/91/20/560219120.db2.gz CXUORUGFOXGJNY-NYJSJAOLSA-N 0 0 400.647 6.569 10 30 in-vitro HKEERN CCCCCCCC/C=C/CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 ZINC000014953239 560227699 /nfs/dbraw/zinc/22/76/99/560227699.db2.gz OPZKBPQVWDSATI-ZHACJKMWSA-N 0 0 417.634 7.055 10 30 in-vitro HKEERN Clc1ccccc1CN1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1 ZINC000019771415 558279932 /nfs/dbraw/zinc/27/99/32/558279932.db2.gz PYRLZHYFPZPDCN-ITYLOYPMSA-N 0 0 405.929 5.284 10 30 HKEERN O=C(CC/C(CC(=O)c1ccc(Cl)cc1)=N/O)Nc1cccc(C(F)(F)F)c1 ZINC000019800681 569357341 /nfs/dbraw/zinc/35/73/41/569357341.db2.gz IITSFUOXJVAEAU-XYGWBWBKSA-N 0 0 412.795 5.181 10 30 HKEERN O=[N+]([O-])c1cc(C=Nc2ccc3[nH]c(-c4ccccc4)nc3c2)ccc1Br ZINC000020075312 568587704 /nfs/dbraw/zinc/58/77/04/568587704.db2.gz PFAGNFKZDDDOER-WSDLNYQXSA-N 0 0 421.254 5.651 10 30 HKEERN COc1ccc(CNC(C)=C/N=C2\N=C(Nc3ccc(F)c(Cl)c3)S2)cc1 ZINC000020157332 558342368 /nfs/dbraw/zinc/34/23/68/558342368.db2.gz AWJVXNVQQFVFCL-ZRDIBKRKSA-N 0 0 404.898 5.010 10 30 HKEERN C/C(=N\N1C(=O)c2ccccc2N[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000020157534 518459795 /nfs/dbraw/zinc/45/97/95/518459795.db2.gz LHHVTPMJSGRVCV-XAOCGEIJSA-N 0 0 420.310 5.440 10 30 HKEERN C/C(=N\N1C(=O)c2ccccc2N[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000020157537 558342302 /nfs/dbraw/zinc/34/23/02/558342302.db2.gz LHHVTPMJSGRVCV-JAMLUQCHSA-N 0 0 420.310 5.440 10 30 HKEERN N#Cc1c(Cl)c(Cl)nc(N(C[C@@H]2CCCO2)C[C@H]2CC=CCC2)c1Cl ZINC000020160246 526518164 /nfs/dbraw/zinc/51/81/64/526518164.db2.gz DHFBJHGBNOWPGW-STQMWFEESA-N 0 0 400.737 5.255 10 30 HKEERN N#Cc1c(Cl)c(Cl)nc(N(C[C@@H]2CCCO2)C[C@@H]2CC=CCC2)c1Cl ZINC000020160248 568485345 /nfs/dbraw/zinc/48/53/45/568485345.db2.gz DHFBJHGBNOWPGW-OLZOCXBDSA-N 0 0 400.737 5.255 10 30 HKEERN C=CCn1c(SCc2ccc(C#N)cc2Cl)nnc1-c1cccc(Cl)c1 ZINC000020161314 569018655 /nfs/dbraw/zinc/01/86/55/569018655.db2.gz MKWFVNIGHXAXMG-UHFFFAOYSA-N 0 0 401.322 5.602 10 30 HKEERN CSc1nsc(N=NCc2cn(-c3ccccc3)nc2-c2ccccc2)c1C#N ZINC000020275260 558353597 /nfs/dbraw/zinc/35/35/97/558353597.db2.gz UZZYSFFYZKMNSZ-YDZHTSKRSA-N 0 0 416.535 5.035 10 30 HKEERN CSc1nsc(N=NCc2cn(-c3ccccc3)nc2-c2cccs2)c1C#N ZINC000020275262 558353639 /nfs/dbraw/zinc/35/36/39/558353639.db2.gz YODBFXKFEAIJNK-SRZZPIQSSA-N 0 0 422.564 5.097 10 30 HKEERN CC(=O)c1ccc(NC(=Nc2ccc(C(F)(F)F)cc2)n2sc(C)cc2=N)cc1 ZINC000020343951 518343166 /nfs/dbraw/zinc/34/31/66/518343166.db2.gz XJUMEPWNNAHXEO-UHFFFAOYSA-N 0 0 418.444 5.207 10 30 HKEERN Cc1cc(=N)n(C(=Nc2cccc(C#N)c2)Nc2ccc(Cl)c(Cl)c2)s1 ZINC000020344040 558356366 /nfs/dbraw/zinc/35/63/66/558356366.db2.gz IPVKHTFVSQNGMT-UHFFFAOYSA-N 0 0 402.310 5.164 10 30 HKEERN Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccccc1Cl ZINC000020344661 524209744 /nfs/dbraw/zinc/20/97/44/524209744.db2.gz YQKUGXYXRSVCLM-UHFFFAOYSA-N 0 0 417.940 5.931 10 30 HKEERN COc1cc(Cl)ccc1N=C(Nc1ccc(C)c(Cl)c1)n1sc(C)cc1=N ZINC000020395218 558359646 /nfs/dbraw/zinc/35/96/46/558359646.db2.gz RYISBDQGOBFOFV-UHFFFAOYSA-N 0 0 421.353 5.609 10 30 HKEERN Fc1ccc(/N=C(\Nc2ccc(F)c(Cl)c2)SCc2ccccc2)cc1Cl ZINC000020423744 526322662 /nfs/dbraw/zinc/32/26/62/526322662.db2.gz FVJGYEHEKSOFME-UHFFFAOYSA-N 0 0 423.315 7.305 10 30 HKEERN N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc(C(F)(F)F)cc1C(F)(F)F ZINC000020457431 568608727 /nfs/dbraw/zinc/60/87/27/568608727.db2.gz SPGUPCSCNKEWGP-UHFFFAOYSA-N 0 0 424.753 5.619 10 30 HKEERN N#Cc1c(Cl)nc(N(Cc2cccs2)C[C@@H]2CCCO2)c(Cl)c1Cl ZINC000020479824 568612467 /nfs/dbraw/zinc/61/24/67/568612467.db2.gz LGDPMBXMVXRRNF-JTQLQIEISA-N 0 0 402.734 5.161 10 30 HKEERN N#Cc1c(Cl)nc(N(Cc2cccs2)C[C@H]2CCCO2)c(Cl)c1Cl ZINC000020479826 526520082 /nfs/dbraw/zinc/52/00/82/526520082.db2.gz LGDPMBXMVXRRNF-SNVBAGLBSA-N 0 0 402.734 5.161 10 30 HKEERN O=C1c2cccc3cccc(c32)C(=O)N1c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020494387 558379688 /nfs/dbraw/zinc/37/96/88/558379688.db2.gz SOBYOOQSONWYMS-CVKSISIWSA-N 0 0 421.412 5.299 10 30 HKEERN Brc1cccc(COc2ccccc2C=NN=c2[nH]c3ccccc3o2)c1 ZINC000020494531 558379709 /nfs/dbraw/zinc/37/97/09/558379709.db2.gz DKIMMZAULKTCCN-YDZHTSKRSA-N 0 0 422.282 5.615 10 30 HKEERN O=C(/N=C1\S/C(=C/c2ccc(Cl)cc2)C(=O)N1c1ccccc1)c1ccccc1 ZINC000020508982 558382067 /nfs/dbraw/zinc/38/20/67/558382067.db2.gz DQBAAGPAZOAUFY-PXFLKNCJSA-N 0 0 418.905 5.657 10 30 HKEERN N#CC1(C#N)[C@@H](c2ccc(F)cc2)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@H]21 ZINC000020509210 558382054 /nfs/dbraw/zinc/38/20/54/558382054.db2.gz BGLCVBRWZGJXCN-GSLIJJQTSA-N 0 0 419.459 5.236 10 30 HKEERN N#CC1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)c2cccs2)N2C=Cc3ccccc3[C@H]21 ZINC000020530141 558383995 /nfs/dbraw/zinc/38/39/95/558383995.db2.gz KKVXAXAQRUDZNU-ZDXQCDESSA-N 0 0 407.498 5.158 10 30 HKEERN Clc1ccc(CSc2nnc(NN=Cc3c[nH]c4ccccc34)[nH]2)cc1Cl ZINC000020533795 558385214 /nfs/dbraw/zinc/38/52/14/558385214.db2.gz JNIIVWJTVIBMLF-LSFURLLWSA-N 0 0 417.325 5.331 10 30 HKEERN CCOP(=O)(OCC)/C(=N/Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000021487095 520241745 /nfs/dbraw/zinc/24/17/45/520241745.db2.gz GACKBYYMSXEQRQ-JJIBRWJFSA-N 0 0 418.327 5.884 10 30 HKEERN C=CCOC(=O)Nc1ccc2c(Cl)c3ccc(NC(=O)OCC=C)cc3nc2c1 ZINC000022052159 518975092 /nfs/dbraw/zinc/97/50/92/518975092.db2.gz QSDSFWYUDYFZLP-UHFFFAOYSA-N 0 0 411.845 5.510 10 30 in-vitro HKEERN COc1ccc([C@@H]2Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)O2)cc1 ZINC000022054363 525265345 /nfs/dbraw/zinc/26/53/45/525265345.db2.gz UTEUZELNJWOZOI-UXHICEINSA-N 0 0 407.819 5.661 10 30 HKEERN COc1ccc([C@H]2Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)O2)cc1 ZINC000022054366 525430495 /nfs/dbraw/zinc/43/04/95/525430495.db2.gz UTEUZELNJWOZOI-PMACEKPBSA-N 0 0 407.819 5.661 10 30 HKEERN COc1ccc([C@@H]2Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)O2)cc1 ZINC000022054370 525266112 /nfs/dbraw/zinc/26/61/12/525266112.db2.gz UTEUZELNJWOZOI-WOJBJXKFSA-N 0 0 407.819 5.661 10 30 in-vitro HKEERN COc1ccc([C@H]2Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)O2)cc1 ZINC000022054373 525431305 /nfs/dbraw/zinc/43/13/05/525431305.db2.gz UTEUZELNJWOZOI-VQTJNVASSA-N 0 0 407.819 5.661 10 30 in-vitro HKEERN COc1cccc(-c2cccc(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)n2)c1 ZINC000023447805 559174783 /nfs/dbraw/zinc/17/47/83/559174783.db2.gz DZEPKABCLYFKKW-UHFFFAOYSA-N 0 0 405.457 5.548 10 30 HKEERN C=CCOc1ccccc1-c1nc2ccc(-c3ccc(OC)c(OC)c3OC)cc2o1 ZINC000023459596 519063483 /nfs/dbraw/zinc/06/34/83/519063483.db2.gz IQKBDEDOALFKMI-UHFFFAOYSA-N 0 0 417.461 5.752 10 30 HKEERN Cc1ccc(/N=C2\SCCCN2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl ZINC000025398151 525972495 /nfs/dbraw/zinc/97/24/95/525972495.db2.gz NGYRBJXEKDOAKR-UZYVYHOESA-N 0 0 424.309 5.477 10 30 HKEERN Cc1nn(C)c(Oc2ccccc2)c1/C=N\OCc1ccc(C(=O)OC(C)(C)C)cc1 ZINC000025763821 527680591 /nfs/dbraw/zinc/68/05/91/527680591.db2.gz YYJNOYZRYGDPNH-MYYYXRDXSA-N 0 0 421.497 5.027 10 30 HKEERN Cc1ccccc1Nc1c([N+](=O)[O-])c(C=[NH+][N-]c2ccccc2)nn1-c1ccccc1 ZINC000027571345 525274258 /nfs/dbraw/zinc/27/42/58/525274258.db2.gz DMUHXEXOWBSDAA-JLPGSUDCSA-N 0 0 412.453 5.279 10 30 HKEERN C=C(C)[C@@H](CC)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 ZINC000028967263 571741467 /nfs/dbraw/zinc/74/14/67/571741467.db2.gz GHGKPLPBPGYSOO-FBZNIEFRSA-N 0 0 412.702 7.945 10 30 endogenous,in-man HKEERN C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C ZINC000030729638 574414010 /nfs/dbraw/zinc/41/40/10/574414010.db2.gz QLDNWJOJCDIMKK-XLFBYWHPSA-N 0 0 412.702 7.945 10 30 endogenous,in-man HKEERN CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000030729814 571742325 /nfs/dbraw/zinc/74/23/25/571742325.db2.gz FMFAICDKESPFNH-NQMBQAPESA-N 0 0 414.674 6.814 10 30 endogenous,in-man HKEERN CC1=CC[C@@H]2C([C@H](C)CO)C(=O)C(=O)[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@@H]1O ZINC000031159538 518478633 /nfs/dbraw/zinc/47/86/33/518478633.db2.gz UTGBBPSEQPITLF-IXRUDUFRSA-N 0 0 402.575 5.186 10 30 HKEERN Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](/C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F ZINC000031274288 525792160 /nfs/dbraw/zinc/79/21/60/525792160.db2.gz ZFHGXWPMULPQSE-OCSORSNKSA-N 0 0 418.736 5.552 10 30 HKEERN N#CCCN(CCc1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000031331651 526455911 /nfs/dbraw/zinc/45/59/11/526455911.db2.gz CWNHPGPSJLVQCK-BYYHNAKLSA-N 0 0 424.464 5.845 10 30 HKEERN CC(C)c1ccc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000031904207 519834289 /nfs/dbraw/zinc/83/42/89/519834289.db2.gz IJOGFPQYYMEHLQ-NHDPSOOVSA-N 0 0 400.345 6.142 10 30 HKEERN CN(C)c1ccc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1 ZINC000031904932 522132980 /nfs/dbraw/zinc/13/29/80/522132980.db2.gz KHWMMNOVUASODC-FEOYDCKISA-N 0 0 419.609 5.639 10 30 HKEERN c1ccc(C(N=Nc2nc3ccccc3s2)=NNc2ccc3ccccc3c2)cc1 ZINC000032107006 569363502 /nfs/dbraw/zinc/36/35/02/569363502.db2.gz VMBQQIGBJUBESE-SUKSACSRSA-N 0 0 407.502 7.007 10 30 HKEERN C(=N\N=C/c1c2ccccc2cc2ccccc21)\c1c2ccccc2cc2ccccc21 ZINC000032236143 518381261 /nfs/dbraw/zinc/38/12/61/518381261.db2.gz UETMBBRZAPUQKI-CDSIFPFTSA-N 0 0 408.504 7.752 10 30 HKEERN C(=N/N=C\c1c2ccccc2cc2ccccc21)\c1c2ccccc2cc2ccccc21 ZINC000032236145 518375462 /nfs/dbraw/zinc/37/54/62/518375462.db2.gz UETMBBRZAPUQKI-QXLZFTBOSA-N 0 0 408.504 7.752 10 30 HKEERN CC/N=C1/S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1CC ZINC000032270901 520207607 /nfs/dbraw/zinc/20/76/07/520207607.db2.gz ILVAEVGKPQQNAQ-IAUUDGPGSA-N 0 0 407.514 5.141 10 30 HKEERN CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](O)CO ZINC000032840944 519968188 /nfs/dbraw/zinc/96/81/88/519968188.db2.gz ZXNAIPHYBVMMPY-GTCGAKFVSA-N 0 0 412.655 6.481 10 30 HKEERN CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](O)CO ZINC000032840946 519969040 /nfs/dbraw/zinc/96/90/40/519969040.db2.gz ZXNAIPHYBVMMPY-HBRDYDSTSA-N 0 0 412.655 6.481 10 30 HKEERN Cc1nc2sc(-c3ccccc3)cc2c(N=NC(C)c2ccc(C)c([N+](=O)[O-])c2)n1 ZINC000033045722 518466280 /nfs/dbraw/zinc/46/62/80/518466280.db2.gz LCTQPBOTWRBVMH-AFUMVMLFSA-N 0 0 417.494 5.719 10 30 HKEERN COc1ccc(/C=C\C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccccn1 ZINC000033248978 523429423 /nfs/dbraw/zinc/42/94/23/523429423.db2.gz DNEVVYMMTCAJNJ-VURMDHGXSA-N 0 0 403.522 5.468 10 30 HKEERN COc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)cc1OC ZINC000033283151 523457929 /nfs/dbraw/zinc/45/79/29/523457929.db2.gz RQRZKQSSRUAUKO-JMIUGGIZSA-N 0 0 418.316 5.036 10 30 HKEERN COc1cc(C=Nn2c(C)n[nH]c2=S)ccc1OCc1c(Cl)cccc1Cl ZINC000033283725 522010581 /nfs/dbraw/zinc/01/05/81/522010581.db2.gz UJSBBUHCFSIYBT-NKVSQWTQSA-N 0 0 423.325 5.026 10 30 HKEERN CCCN1C(=O)/C(=C\c2ccc(OC)c(C)c2)S/C1=N/c1ccc(OCC)cc1 ZINC000033293795 521698185 /nfs/dbraw/zinc/69/81/85/521698185.db2.gz HQSKGVKEVMMSIX-NEHLPSIOSA-N 0 0 410.539 5.416 10 30 HKEERN CCOc1ccc(/N=C2/S/C(=C/c3cc(Cl)ccc3O)C(=O)N2CC)cc1 ZINC000033293827 520858520 /nfs/dbraw/zinc/85/85/20/520858520.db2.gz DONUJMPKVCNWIX-LMDBJESCSA-N 0 0 402.903 5.068 10 30 HKEERN COc1ccc(/N=C2/S/C(=C/c3ccc(Sc4ccccc4)o3)C(=O)N2C)cc1 ZINC000033294006 523465925 /nfs/dbraw/zinc/46/59/25/523465925.db2.gz LAFQKAYRHMEHRU-OEEVFVCYSA-N 0 0 422.531 5.673 10 30 HKEERN COc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)NC3=O)o2)cc1Cl ZINC000033326272 523127909 /nfs/dbraw/zinc/12/79/09/523127909.db2.gz IVDBVIAKIMZZMU-UNOMPAQXSA-N 0 0 410.882 5.500 10 30 HKEERN COc1cc(C=Nn2c(C)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1Cl ZINC000033343417 522011525 /nfs/dbraw/zinc/01/15/25/522011525.db2.gz YSTPGDFRTUEONT-NKVSQWTQSA-N 0 0 423.325 5.026 10 30 HKEERN Cc1ccc(CSc2nncn2/N=C\c2ccc(OCc3ccccc3)cc2)cc1 ZINC000033343454 524651147 /nfs/dbraw/zinc/65/11/47/524651147.db2.gz ZIBNUXBGMYSZGI-YSMPRRRNSA-N 0 0 414.534 5.340 10 30 HKEERN Cc1ccc(CSc2nncn2/N=C\c2ccccc2OCc2ccccc2)cc1 ZINC000033345998 524651686 /nfs/dbraw/zinc/65/16/86/524651686.db2.gz PHYKRYDSLIWPOF-YSMPRRRNSA-N 0 0 414.534 5.340 10 30 HKEERN C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1 ZINC000033349473 518319267 /nfs/dbraw/zinc/31/92/67/518319267.db2.gz VJCJTHBYXOVJEX-FTNPDODUSA-N 0 0 420.534 5.111 10 30 HKEERN O=C1/C(=C\c2ccc(OC(F)F)cc2)CCC/C1=C/c1ccc(OC(F)F)cc1 ZINC000033351639 526946107 /nfs/dbraw/zinc/94/61/07/526946107.db2.gz SAFRXPHGTZUONG-MCOFMCJXSA-N 0 0 406.375 6.109 10 30 HKEERN CCc1cc2c(cc1C(=O)/C=C\c1ccc(Cl)c(Cl)c1)C(C)(C)CCC2(C)C ZINC000033374052 523844828 /nfs/dbraw/zinc/84/48/28/523844828.db2.gz MFXMPQHOPZLOMG-NTMALXAHSA-N 0 0 415.404 7.801 10 30 HKEERN O=C(/C=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccccc1 ZINC000033376464 527654321 /nfs/dbraw/zinc/65/43/21/527654321.db2.gz QDHNXKSJAWPCFD-VURMDHGXSA-N 0 0 410.313 6.880 10 30 HKEERN O=C(/C=C\c1cccs1)c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000033376617 527659170 /nfs/dbraw/zinc/65/91/70/527659170.db2.gz TYJBEXCITSBMSZ-QXMHVHEDSA-N 0 0 402.393 5.882 10 30 HKEERN O=C(/C=C\c1ccc(F)cc1)c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000033376618 527655225 /nfs/dbraw/zinc/65/52/25/527655225.db2.gz CLAFORNURXUTRS-BNNQUZSASA-N 0 0 414.354 5.960 10 30 HKEERN O=C(/C=C\Sc1c(Cl)c(Cl)nc(Cl)c1Cl)c1ccc(Cl)cc1 ZINC000033376633 527652386 /nfs/dbraw/zinc/65/23/86/527652386.db2.gz KVQXSYNQTRCZHV-WAYWQWQTSA-N 0 0 413.540 6.837 10 30 HKEERN O=C(/C=C\c1ccccc1)c1ccc(OCc2ccccc2)cc1OCc1ccccc1 ZINC000033376642 527658403 /nfs/dbraw/zinc/65/84/03/527658403.db2.gz XHJLHHXYYUYSIH-MNDPQUGUSA-N 0 0 420.508 6.741 10 30 HKEERN Cc1ccc(S(=O)(=O)Oc2ccccc2C(=O)/C=C\c2ccc(C(C)C)cc2)cc1 ZINC000033376650 525627563 /nfs/dbraw/zinc/62/75/63/525627563.db2.gz NLCLMZIJCNNRQD-ATVHPVEESA-N 0 0 420.530 5.782 10 30 HKEERN O=C(/C=C\c1cccc(C(F)(F)F)c1)c1cc(F)ccc1OCc1ccccc1 ZINC000033376681 527656534 /nfs/dbraw/zinc/65/65/34/527656534.db2.gz IUXBEQMFPFEZON-LUAWRHEFSA-N 0 0 400.371 6.320 10 30 HKEERN O=C(/C=C\c1ccc(C(F)(F)F)cc1)c1cc(F)ccc1OCc1ccccc1 ZINC000033376682 527655038 /nfs/dbraw/zinc/65/50/38/527655038.db2.gz BEFDTACMNUYZGV-WQLSENKSSA-N 0 0 400.371 6.320 10 30 HKEERN COc1ccc(C(=O)/C=C\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC ZINC000033376716 523544404 /nfs/dbraw/zinc/54/44/04/523544404.db2.gz MRYLNCSGCDJNSY-HYXAFXHYSA-N 0 0 404.306 5.638 10 30 HKEERN O=C(/C=C\c1c2ccccc2cc2ccccc21)c1ccc2c(ccc3ccccc32)c1 ZINC000033378805 527654202 /nfs/dbraw/zinc/65/42/02/527654202.db2.gz KXHULQVMFUEBRF-ZCXUNETKSA-N 0 0 408.500 8.196 10 30 HKEERN O=C(/C=C\c1c2ccccc2cc2ccccc21)c1cc2ccccc2c2ccccc12 ZINC000033378807 527653913 /nfs/dbraw/zinc/65/39/13/527653913.db2.gz YFVMZZRLNOWZCZ-ZCXUNETKSA-N 0 0 408.500 8.196 10 30 HKEERN O=C(/C=C\c1cc2c(s1)-c1cc(Cl)ccc1OC2)c1ccc(Cl)cc1Cl ZINC000033380842 527654301 /nfs/dbraw/zinc/65/43/01/527654301.db2.gz NXYWHFNATNHVQP-HYXAFXHYSA-N 0 0 421.732 7.164 10 30 HKEERN O=C(/C=C/c1cc2c(s1)-c1cc(Cl)ccc1OC2)c1ccc(Cl)cc1Cl ZINC000033380844 527603519 /nfs/dbraw/zinc/60/35/19/527603519.db2.gz NXYWHFNATNHVQP-HWKANZROSA-N 0 0 421.732 7.164 10 30 HKEERN O=[N+]([O-])c1ccc(NN=C(N=Nc2nc3ccccc3s2)c2ccccc2)cc1 ZINC000033387417 527357970 /nfs/dbraw/zinc/35/79/70/527357970.db2.gz WEVAQIIWOIRBRA-WSESLVOBSA-N 0 0 402.439 5.762 10 30 HKEERN CCOc1cc(C=NNc2nc3ccccc3s2)ccc1OCc1ccccc1F ZINC000033409114 520646299 /nfs/dbraw/zinc/64/62/99/520646299.db2.gz GCAABXMCDLGKSX-QFEZKATASA-N 0 0 421.497 5.859 10 30 HKEERN CCOc1cc(/C=C\C(=O)c2ccc(O)cc2)ccc1OCc1ccccc1Cl ZINC000033414276 520636910 /nfs/dbraw/zinc/63/69/10/520636910.db2.gz SHQNMRFFPKWQOY-QPEQYQDCSA-N 0 0 408.881 5.919 10 30 HKEERN CN(C)c1ccc(/C=C2/S/C(=N\Cc3ccco3)N(c3ccccc3)C2=O)cc1 ZINC000033705535 522130776 /nfs/dbraw/zinc/13/07/76/522130776.db2.gz VKABXFCOTKIOJZ-NVZLDUMVSA-N 0 0 403.507 5.023 10 30 HKEERN O=C(/C=C\c1cccc(Cl)c1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000033725476 527657006 /nfs/dbraw/zinc/65/70/06/527657006.db2.gz JBRIHHBXRSZNKM-GHXNOFRVSA-N 0 0 407.809 5.364 10 30 HKEERN CN1c2ccccc2C(C)(C)/C1=C\C=N\c1ccc([N+](=O)[O-])cc1Br ZINC000033726108 524035321 /nfs/dbraw/zinc/03/53/21/524035321.db2.gz XSEIFXAPORYHGC-KKWQFPGTSA-N 0 0 400.276 5.371 10 30 HKEERN Cc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)/C=C\c3cccs3)cc2)c(C)c1 ZINC000033744588 524327949 /nfs/dbraw/zinc/32/79/49/524327949.db2.gz DKSFDIYPLNJANG-KHPPLWFESA-N 0 0 412.532 5.337 10 30 HKEERN COc1ccc(C=NNc2ccc3c(n2)nc(C(F)(F)F)cc3C(F)(F)F)cc1 ZINC000033762529 523459665 /nfs/dbraw/zinc/45/96/65/523459665.db2.gz NPFUFHOHHODNSC-MWYAZZEHSA-N 0 0 414.309 5.122 10 30 HKEERN FC(F)(F)c1cc(C(F)(F)F)c2ccc(NN=Cc3ccc(Cl)cc3)nc2n1 ZINC000033786561 527679521 /nfs/dbraw/zinc/67/95/21/527679521.db2.gz OGIRQQKTHXKIKR-JAHAZDFLSA-N 0 0 418.728 5.767 10 30 HKEERN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@H](O)C[C@@H]1O ZINC000033820661 518657719 /nfs/dbraw/zinc/65/77/19/518657719.db2.gz OFHCOWSQAMBJIW-NIZRVZOPSA-N 0 0 400.647 6.590 10 30 HKEERN 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@H](O)CC(C)(C)O ZINC000033820678 518663985 /nfs/dbraw/zinc/66/39/85/518663985.db2.gz JVBPQHSRTHJMLM-WTHMTOCBSA-N 0 0 416.646 5.705 10 30 in-vitro HKEERN C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1ccccc1O)CC2=O ZINC000033832186 291281089 /nfs/dbraw/zinc/28/10/89/291281089.db2.gz OGBMVWVBHWHRGD-QMHKHESXSA-N 0 0 408.494 5.601 10 30 biogenic,in-vitro HKEERN CC(N=Nc1ncnc2sc3c(c21)CCCC3)c1ccc(Br)cc1 ZINC000033907822 518455976 /nfs/dbraw/zinc/45/59/76/518455976.db2.gz RCCKLLUIXSBSFC-JJFYIABZSA-N 0 0 401.333 5.169 10 30 HKEERN Cc1[nH]c2ccccc2c1/C=C1\S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000033912982 525432588 /nfs/dbraw/zinc/43/25/88/525432588.db2.gz GXMOBDSRECTWGH-YUBLGUFESA-N 0 0 409.514 6.285 10 30 HKEERN COc1ccc(/C=C\C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc(F)cc1 ZINC000033917045 523430014 /nfs/dbraw/zinc/43/00/14/523430014.db2.gz NPMSZIYXZZTPCV-OQFOIZHKSA-N 0 0 420.524 6.212 10 30 HKEERN Fc1c(F)c(F)c(N=NCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(F)c1F ZINC000033958229 526292944 /nfs/dbraw/zinc/29/29/44/526292944.db2.gz QMGDMGOLMGYPSG-KXEZBXAJSA-N 0 0 421.152 6.395 10 30 HKEERN C=C1CC[C@H](O)[C@@H](O)/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O ZINC000034072810 518664880 /nfs/dbraw/zinc/66/48/80/518664880.db2.gz XJPACCVLRWWBGH-LTLGGMTGSA-N 0 0 416.646 5.705 10 30 in-vitro HKEERN C(=N/N(c1ccccc1)c1ccccc1)\c1ccc2c(c1)CCCN2c1ccccc1 ZINC000034303412 518376190 /nfs/dbraw/zinc/37/61/90/518376190.db2.gz MGVOXDNHVAEIHH-QUPMIFSKSA-N 0 0 403.529 6.943 10 30 HKEERN N#Cc1c(Cl)c(Cl)nc(N(C[C@H]2CCCO2)C[C@H]2CC=CCC2)c1Cl ZINC000034366965 560608548 /nfs/dbraw/zinc/60/85/48/560608548.db2.gz DHFBJHGBNOWPGW-QWHCGFSZSA-N 0 0 400.737 5.255 10 30 HKEERN CC(=NNc1cc(C(F)(F)F)ccc1Cl)c1ccc(Cl)c(Cl)c1Cl ZINC000034695300 518451547 /nfs/dbraw/zinc/45/15/47/518451547.db2.gz YFIQRGDPFSKWRM-FINSYCMTSA-N 0 0 416.057 7.155 10 30 HKEERN C=CCNC(=O)c1csc(-c2ccc(OCc3ccccc3C(F)(F)F)cc2)n1 ZINC000034712136 518947324 /nfs/dbraw/zinc/94/73/24/518947324.db2.gz QNYOCECLZJVMLT-UHFFFAOYSA-N 0 0 418.440 5.324 10 30 HKEERN C=CCNC(=O)c1csc(-c2ccc(OCc3ccc(Cl)cc3)cc2Cl)n1 ZINC000034713143 518947136 /nfs/dbraw/zinc/94/71/36/518947136.db2.gz ZZFBUDNFZDQDQY-UHFFFAOYSA-N 0 0 419.333 5.612 10 30 HKEERN C=CCNC(=O)c1csc(-c2ccc(OCc3ccccc3Cl)cc2F)n1 ZINC000034713348 518947488 /nfs/dbraw/zinc/94/74/88/518947488.db2.gz ZMBUJYKCHFDVLL-UHFFFAOYSA-N 0 0 402.878 5.097 10 30 HKEERN C=CCN(C(=O)Nc1c(N)n(-c2ccccc2)nc1-c1ccccc1)C1CCCC1 ZINC000034785360 518735178 /nfs/dbraw/zinc/73/51/78/518735178.db2.gz CFBCTCANTLVVRO-UHFFFAOYSA-N 0 0 401.514 5.084 10 30 HKEERN CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccn2)o1 ZINC000034803592 341977363 /nfs/dbraw/zinc/97/73/63/341977363.db2.gz SUSLQAWJWPTQHX-KTKRTIGZSA-N 0 0 411.590 7.352 10 30 in-vitro HKEERN CC(=NNc1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1 ZINC000034871385 518465391 /nfs/dbraw/zinc/46/53/91/518465391.db2.gz PWGVOVUKDADHGQ-KGENOOAVSA-N 0 0 408.439 5.490 10 30 HKEERN CCc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2C)cc1 ZINC000035104048 523874706 /nfs/dbraw/zinc/87/47/06/523874706.db2.gz DNCVZSRWGTUUNM-MZURAFEFSA-N 0 0 422.937 6.396 10 30 HKEERN Brc1ccc(C(Cc2nc3ccccc3[nH]2)=NNc2ccccc2)cc1 ZINC000035253714 518209623 /nfs/dbraw/zinc/20/96/23/518209623.db2.gz AGRSBCCMJJSQCG-LHLOQNFPSA-N 0 0 405.299 5.384 10 30 HKEERN COc1ccc(CNc2ccc(Cl)cc2[C@](O)(C#CC2CC2)C(F)(F)F)cc1 ZINC000035636699 524099021 /nfs/dbraw/zinc/09/90/21/524099021.db2.gz BXJWOBQJYQHISM-HXUWFJFHSA-N 0 0 409.835 5.124 10 30 in-vitro HKEERN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=C/c1ccc(OC(F)F)cc1)C2=O ZINC000035678667 525350928 /nfs/dbraw/zinc/35/09/28/525350928.db2.gz PROGDNSPTJYDEC-KNGHSULOSA-N 0 0 424.487 6.112 10 30 HKEERN Cc1nc2sc(-c3ccccc3)cc2c(N=NC(C)c2ccc([N+](=O)[O-])cc2)n1 ZINC000035789501 518452962 /nfs/dbraw/zinc/45/29/62/518452962.db2.gz RQJPCDNMBGUXPJ-CFRMEGHHSA-N 0 0 403.467 5.411 10 30 HKEERN C=CCN(Cc1nccn1Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccs1 ZINC000035979827 518801838 /nfs/dbraw/zinc/80/18/38/518801838.db2.gz DPUVQFSYYDSPGI-UHFFFAOYSA-N 0 0 406.338 5.128 10 30 HKEERN N=C(N)NC(O)=Cc1c(-c2ccccc2)cccc1-c1ccc(Oc2ccccc2)cc1 ZINC000035984180 527125025 /nfs/dbraw/zinc/12/50/25/527125025.db2.gz OMABKPHYKXMPEO-UHFFFAOYSA-N 0 0 421.500 5.155 10 30 HKEERN C=CCCC(O)(CCC=C)c1ccc(CN(CCOC)Cc2cccc(OC)c2)o1 ZINC000036156157 518696543 /nfs/dbraw/zinc/69/65/43/518696543.db2.gz BLLDVOSERIHQAW-UHFFFAOYSA-N 0 0 413.558 5.057 10 30 HKEERN C=CCCC(O)(CCC=C)c1ccc(CN(CCOC)Cc2ccc(F)cc2)o1 ZINC000036167706 518696937 /nfs/dbraw/zinc/69/69/37/518696937.db2.gz KJXZMPZSZFQFJI-UHFFFAOYSA-N 0 0 401.522 5.187 10 30 HKEERN C=CCCC(O)(CCC=C)c1ccc(CN(CCOC)Cc2ccccc2F)o1 ZINC000036167862 518695939 /nfs/dbraw/zinc/69/59/39/518695939.db2.gz CHJOVBOJGRSPGR-UHFFFAOYSA-N 0 0 401.522 5.187 10 30 HKEERN C=CCC(O)(CC=C)c1ccc(CN(Cc2ccc(C)s2)C[C@@H]2CCCO2)o1 ZINC000036203537 518688254 /nfs/dbraw/zinc/68/82/54/518688254.db2.gz BUWCCUXBBZKGEH-IBGZPJMESA-N 0 0 401.572 5.171 10 30 HKEERN C=CCC(O)(CC=C)c1ccc(CN(Cc2ccc(C)s2)C[C@H]2CCCO2)o1 ZINC000036203541 518688110 /nfs/dbraw/zinc/68/81/10/518688110.db2.gz BUWCCUXBBZKGEH-LJQANCHMSA-N 0 0 401.572 5.171 10 30 HKEERN O=C(/C=C/c1c2ccccc2cc2ccccc21)c1ccccc1OCc1ccccc1 ZINC000036533055 527601726 /nfs/dbraw/zinc/60/17/26/527601726.db2.gz ABIMGBXCLCEBTA-VHEBQXMUSA-N 0 0 414.504 7.468 10 30 HKEERN CCCCCCCC(=O)CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)OC(C)C ZINC000038142075 519960497 /nfs/dbraw/zinc/96/04/97/519960497.db2.gz XXUPXHKCPIKWLR-TVBDOHFFSA-N 0 0 424.622 5.122 10 30 in-vitro HKEERN CCCC/N=C(/c1ccccc1Br)c1cc(Br)ccc1O ZINC000038174581 519887172 /nfs/dbraw/zinc/88/71/72/519887172.db2.gz HAYBQFVHKOPKTG-JZJYNLBNSA-N 0 0 411.137 5.555 10 30 HKEERN CCc1ccc(/N=C2/S/C(=C\c3ccc(Cl)cc3)C(=O)N2CCCOC)cc1 ZINC000038200807 523875200 /nfs/dbraw/zinc/87/52/00/523875200.db2.gz XGXFIZRVCNZHLO-PRMAFZJDSA-N 0 0 414.958 5.543 10 30 HKEERN Cc1ccccc1COc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O ZINC000038320913 525174854 /nfs/dbraw/zinc/17/48/54/525174854.db2.gz ILPWWQJIMKNQBL-YVNNLAQVSA-N 0 0 411.284 6.497 10 30 HKEERN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O ZINC000038791645 518657866 /nfs/dbraw/zinc/65/78/66/518657866.db2.gz LWQQLNNNIPYSNX-CVVRBLKOSA-N 0 0 412.614 5.091 10 30 HKEERN FC(F)(F)c1cc(C(F)(F)F)c2ccc(NN=Cc3cccc(Cl)c3)nc2n1 ZINC000038804835 527679476 /nfs/dbraw/zinc/67/94/76/527679476.db2.gz ODUHCVCXHRTYKP-JAHAZDFLSA-N 0 0 418.728 5.767 10 30 HKEERN CSc1ccc(/C=C2\CN(C(C)C)C/C(=C\c3ccc(SC)cc3)C2=O)cc1 ZINC000039326773 525952321 /nfs/dbraw/zinc/95/23/21/525952321.db2.gz GLKXYZIVFBFNNJ-KVVJQUGZSA-N 0 0 409.620 5.891 10 30 HKEERN CN1c2ccccc2C(C)(C)/C1=C\C=C\C(=O)/C=C/C=C1/N(C)c2ccccc2C1(C)C ZINC000039440205 524035125 /nfs/dbraw/zinc/03/51/25/524035125.db2.gz HZUFBYIUVZFXLT-TXHIJROXSA-N 0 0 424.588 6.291 10 30 HKEERN N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc4[n-][nH+]ccc3-4)c2F)c1 ZINC000040864722 526552527 /nfs/dbraw/zinc/55/25/27/526552527.db2.gz VUSRPIMIIYIJFV-UHFFFAOYSA-N 0 0 414.227 5.054 10 30 HKEERN CCCCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 ZINC000043273992 519992476 /nfs/dbraw/zinc/99/24/76/519992476.db2.gz SBFFPOWNFONUBK-UHFFFAOYSA-N 0 0 419.650 7.279 10 30 HKEERN C=C(CC(O)(c1ccccc1)c1ccccc1)CC(O)(c1ccccc1)c1ccccc1 ZINC000048523669 569363500 /nfs/dbraw/zinc/36/35/00/569363500.db2.gz VFBXRXDIQOSRCR-UHFFFAOYSA-N 0 0 420.552 6.195 10 30 HKEERN Oc1ccccc1/C=N/CCNc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000048524209 569358362 /nfs/dbraw/zinc/35/83/62/569358362.db2.gz ITKGPAZNDNEDFH-QPSGOUHRSA-N 0 0 412.531 6.190 10 30 HKEERN Cc1sc(N=NCc2ccc(Br)cc2)nc1-c1ccc(Cl)cc1 ZINC000048554412 571310437 /nfs/dbraw/zinc/31/04/37/571310437.db2.gz QGXPCAJXFNGFBE-KEBDBYFISA-N 0 0 406.736 5.980 10 30 HKEERN C=CCN1N=C(Nc2cccc(Br)c2)SC=C1c1ccc(Cl)cc1 ZINC000048564334 569358892 /nfs/dbraw/zinc/35/88/92/569358892.db2.gz CRDFLMOFXWJKSP-UHFFFAOYSA-N 0 0 420.763 6.019 10 30 HKEERN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000048572216 569363485 /nfs/dbraw/zinc/36/34/85/569363485.db2.gz IXKGGQSADKJRKR-PCLIKHOPSA-N 0 0 411.534 5.168 10 30 HKEERN Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)Nc2ccccc2)c1 ZINC000048573108 569363488 /nfs/dbraw/zinc/36/34/88/569363488.db2.gz BZAIUKYZZVSTNK-PCLIKHOPSA-N 0 0 411.534 5.168 10 30 HKEERN CCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 ZINC000053294647 519990629 /nfs/dbraw/zinc/99/06/29/519990629.db2.gz OPWRODKDBZEVLP-UHFFFAOYSA-N 0 0 412.662 7.698 10 30 HKEERN C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000056871169 574415289 /nfs/dbraw/zinc/41/52/89/574415289.db2.gz YWGOKHMOJTZGBN-WKNWCLFJSA-N 0 0 418.662 5.618 10 30 endogenous,in-man HKEERN C[C@H](CCC[C@H](C)C=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000056871170 574415318 /nfs/dbraw/zinc/41/53/18/574415318.db2.gz YWGOKHMOJTZGBN-AKMLQBJYSA-N 0 0 418.662 5.618 10 30 endogenous,in-man HKEERN CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000056874533 571770308 /nfs/dbraw/zinc/77/03/08/571770308.db2.gz LFFHZNXDGBQZCO-GXKBHXPCSA-N 0 0 416.646 5.539 10 30 endogenous,in-man HKEERN CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000056874535 571770556 /nfs/dbraw/zinc/77/05/56/571770556.db2.gz LFFHZNXDGBQZCO-MILJZTRFSA-N 0 0 416.646 5.539 10 30 endogenous,in-man HKEERN CC(=C/N=C1/N=C(Nc2ccc(Cl)cc2Cl)S1)NC1CCCCCCC1 ZINC000058976256 558931345 /nfs/dbraw/zinc/93/13/45/558931345.db2.gz FIHRSBCYIDYBBA-OUKQBFOZSA-N 0 0 411.402 6.428 10 30 HKEERN CCOc1ccc(CCNC(C)=C/N=C2/N=C(Nc3ccccc3)S2)c(OCC)c1 ZINC000058976293 520947541 /nfs/dbraw/zinc/94/75/41/520947541.db2.gz WTSTXRBZNQFAON-MSUUIHNZSA-N 0 0 424.570 5.048 10 30 HKEERN C=C(C)[C@H](/C=C/[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)CC ZINC000059230365 568930986 /nfs/dbraw/zinc/93/09/86/568930986.db2.gz ZTJFINKUHDHOSM-KEJCWXRGSA-N 0 0 410.686 7.721 10 30 endogenous,in-man HKEERN CC(=NOC(=O)Nc1ccc(Cl)cc1)C(C)=NOC(=O)Nc1ccc(Cl)cc1 ZINC000059366315 519352238 /nfs/dbraw/zinc/35/22/38/519352238.db2.gz TYVJWSNMCWNNRK-CBSQCECLSA-N 0 0 423.256 5.542 10 30 HKEERN CCCCCCCCCCCCCCCCCC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000059568304 519993398 /nfs/dbraw/zinc/99/33/98/519993398.db2.gz ONPQNSCVFKOWBD-NRFANRHFSA-N 0 0 401.657 5.551 10 30 HKEERN Cc1cccc(C)c1/N=C1\S/C(=C/c2c[nH]c3ccccc23)C(=O)N1c1ccccc1 ZINC000059596972 524246117 /nfs/dbraw/zinc/24/61/17/524246117.db2.gz KMRGZYCWFGZUSJ-KIZKDISCSA-N 0 0 423.541 6.593 10 30 HKEERN CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](C)OC(=O)[C@H](C)O ZINC000060249071 519995981 /nfs/dbraw/zinc/99/59/81/519995981.db2.gz FWTCVFCYYLOCAU-FCHUYYIVSA-N 0 0 414.627 6.104 10 30 HKEERN CCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC ZINC000062238181 519988910 /nfs/dbraw/zinc/98/89/10/519988910.db2.gz KENDAPSPCLAHAG-UHFFFAOYSA-N 0 0 424.798 10.530 10 30 endogenous,in-man HKEERN CCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCC ZINC000062239635 439777832 /nfs/dbraw/zinc/77/78/32/439777832.db2.gz FVKQALGTGOKSSK-UHFFFAOYSA-N 0 0 422.782 10.738 10 30 endogenous,in-man HKEERN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@@H](C)CO)C[C@@H](O)C[C@@H]1O ZINC000065740414 569393291 /nfs/dbraw/zinc/39/32/91/569393291.db2.gz LTDVBAXFIVSUFW-YKRQBOAKSA-N 0 0 416.646 5.562 10 30 in-vitro HKEERN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@H](C)CO)C[C@@H](O)C[C@@H]1O ZINC000065740416 569393284 /nfs/dbraw/zinc/39/32/84/569393284.db2.gz LTDVBAXFIVSUFW-AVBIHJQOSA-N 0 0 416.646 5.562 10 30 in-vitro HKEERN CCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1 ZINC000067910629 520000955 /nfs/dbraw/zinc/00/09/55/520000955.db2.gz ZISDTRGMDDVTKY-CZIZESTLSA-N 0 0 418.618 7.439 10 30 HKEERN C=C1CC[C@H](O)[C@H](O)/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O ZINC000077291990 518665571 /nfs/dbraw/zinc/66/55/71/518665571.db2.gz XJPACCVLRWWBGH-KOHSFIOWSA-N 0 0 416.646 5.705 10 30 in-vitro HKEERN CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)OC(C)C ZINC000077319956 569391627 /nfs/dbraw/zinc/39/16/27/569391627.db2.gz XXUPXHKCPIKWLR-KVLHZFFXSA-N 0 0 424.622 5.122 10 30 in-vitro HKEERN 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)O ZINC000077984859 571780953 /nfs/dbraw/zinc/78/09/53/571780953.db2.gz JWUBBDSIWDLEOM-BQDJEZORSA-N 0 0 400.647 6.734 10 30 endogenous,in-man HKEERN CCC(C)N=Nc1nc2ccc(NC(=O)c3ccc(Br)cc3)cc2s1 ZINC000078397612 559011354 /nfs/dbraw/zinc/01/13/54/559011354.db2.gz IELKOCNGABEVSW-SSDVNMTOSA-N 0 0 417.332 5.509 10 30 HKEERN CCC(C)N=Nc1nc2ccc(NC(=O)c3cccc(Br)c3)cc2s1 ZINC000078397616 520181671 /nfs/dbraw/zinc/18/16/71/520181671.db2.gz CYETVBKTJVYYFV-SSDVNMTOSA-N 0 0 417.332 5.509 10 30 HKEERN CCC(C)N=Nc1nc2ccc(NC(=O)c3ccccc3Br)cc2s1 ZINC000078397617 520181626 /nfs/dbraw/zinc/18/16/26/520181626.db2.gz DAOBUUPMFFAVTC-SSDVNMTOSA-N 0 0 417.332 5.509 10 30 HKEERN CCC(C)N=Nc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1 ZINC000078397619 559011381 /nfs/dbraw/zinc/01/13/81/559011381.db2.gz ALEZPVCJYFKYKM-AUEPDCJTSA-N 0 0 407.326 6.053 10 30 HKEERN CCC(C)N=Nc1nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc2s1 ZINC000078397625 559011389 /nfs/dbraw/zinc/01/13/89/559011389.db2.gz CZIARDVQMUATEO-AUEPDCJTSA-N 0 0 407.326 6.053 10 30 HKEERN CCC(C)N=Nc1nc2c(cc(I)cc2C(F)(F)F)s1 ZINC000078397633 559012310 /nfs/dbraw/zinc/01/23/10/559012310.db2.gz WYPVKSBHYFXBOW-NGYBGAFCSA-N 0 0 413.206 5.118 10 30 HKEERN CCC(C)N=Nc1nc2c(s1)c(C(F)(F)F)c(Br)cc2Cl ZINC000078397642 520182041 /nfs/dbraw/zinc/18/20/41/520182041.db2.gz KGXWXEKYMSPHGJ-PTXOJBNSSA-N 0 0 400.651 5.929 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)Cc3ccc(Cl)cc3)c(C)c2s1 ZINC000078397689 559011315 /nfs/dbraw/zinc/01/13/15/559011315.db2.gz OSZTWCUGXVABFT-DHRITJCHSA-N 0 0 414.962 5.946 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(C(C)(C)C)cc3)c(C)c2s1 ZINC000078397701 559011323 /nfs/dbraw/zinc/01/13/23/559011323.db2.gz YMPKTOVCKNRGDJ-JFLMPSFJSA-N 0 0 422.598 6.661 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(C(C)C)cc3)c(C)c2s1 ZINC000078397703 559011325 /nfs/dbraw/zinc/01/13/25/559011325.db2.gz OVDJEMDFRNOVOV-CVKSISIWSA-N 0 0 408.571 6.487 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccccc3Cl)c(C)c2s1 ZINC000078397716 520181772 /nfs/dbraw/zinc/18/17/72/520181772.db2.gz OQKSABMRZKKRCL-WYMPLXKRSA-N 0 0 400.935 6.017 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cccc(Cl)c3)c(C)c2s1 ZINC000078397724 559011349 /nfs/dbraw/zinc/01/13/49/559011349.db2.gz QQJHOAJSWSNFIN-WYMPLXKRSA-N 0 0 400.935 6.017 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(Cl)cc3)c(C)c2s1 ZINC000078397731 520183184 /nfs/dbraw/zinc/18/31/84/520183184.db2.gz BSEAUMKLLGLEBG-WYMPLXKRSA-N 0 0 400.935 6.017 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cccc4ccccc43)c(C)c2s1 ZINC000078397743 520182292 /nfs/dbraw/zinc/18/22/92/520182292.db2.gz AGRXUUFAMVJITA-JFLMPSFJSA-N 0 0 416.550 6.516 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(C)c(Cl)c3)c(C)c2s1 ZINC000078400547 520182783 /nfs/dbraw/zinc/18/27/83/520182783.db2.gz YVQUAXRCHNRTLE-DHRITJCHSA-N 0 0 414.962 6.325 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cccc(OC(C)C)c3)c(C)c2s1 ZINC000078400552 559011713 /nfs/dbraw/zinc/01/17/13/559011713.db2.gz HSIIXRIGLFUNTK-CVKSISIWSA-N 0 0 424.570 6.150 10 30 HKEERN CCOc1cccc(C(=O)Nc2c(C)cc3nc(N=NC(C)CC)sc3c2C)c1 ZINC000078400555 521326588 /nfs/dbraw/zinc/32/65/88/521326588.db2.gz OBJRGHRKNJFLKY-AFUMVMLFSA-N 0 0 410.543 5.762 10 30 HKEERN CCCOc1cccc(C(=O)Nc2c(C)cc3nc(N=NC(C)CC)sc3c2C)c1 ZINC000078400557 559011759 /nfs/dbraw/zinc/01/17/59/559011759.db2.gz YZQAEGFIRMJOGC-CVKSISIWSA-N 0 0 424.570 6.152 10 30 HKEERN CCOc1ccc(C(=O)Nc2c(C)cc3nc(N=NC(C)CC)sc3c2C)cc1 ZINC000078400566 559011734 /nfs/dbraw/zinc/01/17/34/559011734.db2.gz NXOASNORUKIYFD-AFUMVMLFSA-N 0 0 410.543 5.762 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(OC(C)C)cc3)c(C)c2s1 ZINC000078400571 559011727 /nfs/dbraw/zinc/01/17/27/559011727.db2.gz ZCMSKONGEQUNKG-CVKSISIWSA-N 0 0 424.570 6.150 10 30 HKEERN CCCOc1ccc(C(=O)Nc2c(C)cc3nc(N=NC(C)CC)sc3c2C)cc1 ZINC000078400572 559011737 /nfs/dbraw/zinc/01/17/37/559011737.db2.gz CIKWVARCGDEVFP-CVKSISIWSA-N 0 0 424.570 6.152 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cccc(C)c3OC)c(C)c2s1 ZINC000078400595 520181820 /nfs/dbraw/zinc/18/18/20/520181820.db2.gz MGKYOXLMOTXVCS-AFUMVMLFSA-N 0 0 410.543 5.680 10 30 HKEERN CCc1ccc(OCC(=O)Nc2c(C)cc3nc(N=NC(C)CC)sc3c2C)cc1 ZINC000078400615 559011889 /nfs/dbraw/zinc/01/18/89/559011889.db2.gz ZIFZFFKVRIDFEN-CVKSISIWSA-N 0 0 424.570 5.691 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3cccc(C)c3C)c(C)c2s1 ZINC000078400621 559011913 /nfs/dbraw/zinc/01/19/13/559011913.db2.gz XVMZIAYQEFGNRB-CVKSISIWSA-N 0 0 424.570 5.745 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccc(C)cc3C)c(C)c2s1 ZINC000078400626 559011937 /nfs/dbraw/zinc/01/19/37/559011937.db2.gz SHTCUYRUQFGNOB-WGOQTCKBSA-N 0 0 424.570 5.745 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccc(C)c(C)c3)c(C)c2s1 ZINC000078400627 559011869 /nfs/dbraw/zinc/01/18/69/559011869.db2.gz IYASYPWWTYCNGC-WGOQTCKBSA-N 0 0 424.570 5.745 10 30 HKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3cc(C)cc(C)c3)c(C)c2s1 ZINC000078400631 559011940 /nfs/dbraw/zinc/01/19/40/559011940.db2.gz CLKVMPRBWFHLTI-WGOQTCKBSA-N 0 0 424.570 5.745 10 30 HKEERN CCC(C)N=Nc1nc2c(s1)c(Cl)c(NC(=O)c1ccccc1)cc2Cl ZINC000078400691 559011352 /nfs/dbraw/zinc/01/13/52/559011352.db2.gz VJCQBOYQANNRSS-AUEPDCJTSA-N 0 0 407.326 6.053 10 30 HKEERN CCC(C)N=Nc1nc2c(s1)c(Cl)c(NC(=O)c1cccc(C)c1)cc2Cl ZINC000078400695 559011385 /nfs/dbraw/zinc/01/13/85/559011385.db2.gz BKYZHDNSUCIACG-BHGWPJFGSA-N 0 0 421.353 6.362 10 30 HKEERN CCC(C)N=Nc1nc2c(s1)c(Cl)c(NC(=O)c1ccccc1C)cc2Cl ZINC000078400698 520181566 /nfs/dbraw/zinc/18/15/66/520181566.db2.gz KYHOPGWVRZFMBU-BHGWPJFGSA-N 0 0 421.353 6.362 10 30 HKEERN CCC(C)N=Nc1nc2c(s1)c(Cl)c(NC(=O)c1ccc(C)cc1)cc2Cl ZINC000078400700 520181698 /nfs/dbraw/zinc/18/16/98/520181698.db2.gz CGPFXAUAYCJHHZ-BHGWPJFGSA-N 0 0 421.353 6.362 10 30 HKEERN COc1ccc(N2C(=O)CS/C2=N/N=C/C=C(/Cl)c2ccc(Cl)cc2)cc1 ZINC000083261363 524389414 /nfs/dbraw/zinc/38/94/14/524389414.db2.gz CPQBHZMKLOKYLX-AKIAHJOLSA-N 0 0 420.321 5.050 10 30 HKEERN CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1 ZINC000085910679 560063036 /nfs/dbraw/zinc/06/30/36/560063036.db2.gz SXXOKKBSVARFFB-BSYVCWPDSA-N 0 0 416.646 8.210 10 30 endogenous,in-man HKEERN CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1CO[C@H]2[C@H](O)CO[C@H]12 ZINC000095714111 519971015 /nfs/dbraw/zinc/97/10/15/519971015.db2.gz JDRAOGVAQOVDEB-KQJXKSQJSA-N 0 0 410.595 5.094 10 30 HKEERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]23O[C@]24CC(=O)C2=CC(=O)CC[C@]2(C)[C@H]4CC[C@]13C ZINC000095933329 290695232 /nfs/dbraw/zinc/69/52/32/290695232.db2.gz DJVSRKXHTYPLOV-ZNUAOLICSA-N 0 0 424.625 6.073 10 30 HKEERN Cc1noc(/C=C\c2sccc2/C=C/C(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000095934595 526462513 /nfs/dbraw/zinc/46/25/13/526462513.db2.gz KVBGAGAJADBEQB-KNOZVELGSA-N 0 0 400.843 5.673 10 30 HKEERN CN(C)c1cc(C(F)(F)F)cc(-c2ccc(/C(=N\N)c3ccc(Cl)cc3)cc2)n1 ZINC000095938758 522118302 /nfs/dbraw/zinc/11/83/02/522118302.db2.gz SBZXEBBGJOTOJS-VFCFBJKWSA-N 0 0 418.850 5.198 10 30 HKEERN C=C(C)[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)CC ZINC000096014365 574417153 /nfs/dbraw/zinc/41/71/53/574417153.db2.gz ZTJFINKUHDHOSM-YICNGNFKSA-N 0 0 410.686 7.721 10 30 endogenous,in-man HKEERN C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000096023924 290668526 /nfs/dbraw/zinc/66/85/26/290668526.db2.gz RCXORQWZHHYMBR-WMHPZHBYSA-N 0 0 424.713 8.233 10 30 biogenic HKEERN COc1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C(=O)N2C)cc1 ZINC000096483860 523467645 /nfs/dbraw/zinc/46/76/45/523467645.db2.gz JFVNGLBPVMODMQ-IAUUDGPGSA-N 0 0 415.474 5.061 10 30 HKEERN FC(F)(F)c1cc([C@H](NCc2ccccc2)C(F)(F)F)cc(C(F)(F)F)c1 ZINC000097957420 559125174 /nfs/dbraw/zinc/12/51/74/559125174.db2.gz YROVQATXZYQEDF-AWEZNQCLSA-N 0 0 401.272 6.117 10 30 HKEERN FC(F)(F)c1cc([C@@H](NCc2ccccc2)C(F)(F)F)cc(C(F)(F)F)c1 ZINC000097957421 559125162 /nfs/dbraw/zinc/12/51/62/559125162.db2.gz YROVQATXZYQEDF-CQSZACIVSA-N 0 0 401.272 6.117 10 30 HKEERN CCCCCCCCCc1csc(-c2nc(CCCCCCCCC)cs2)n1 ZINC000097972202 559125386 /nfs/dbraw/zinc/12/53/86/559125386.db2.gz FNAZWICXOXNWDC-UHFFFAOYSA-N 0 0 420.732 8.853 10 30 HKEERN CCCCCCCCC1(CCCCCCCC)c2cc(N)ccc2-c2ccc(N)cc21 ZINC000097972206 519975907 /nfs/dbraw/zinc/97/59/07/519975907.db2.gz ODJBGRHFVFWTBO-UHFFFAOYSA-N 0 0 420.685 8.619 10 30 HKEERN 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)O ZINC000100006994 518663412 /nfs/dbraw/zinc/66/34/12/518663412.db2.gz JWUBBDSIWDLEOM-PVQALNOCSA-N 0 0 400.647 6.734 10 30 in-vivo HKEERN CCCCCCCCCCCCCC(=O)OCCN1C(=O)c2ccccc2C1=O ZINC000100032466 559128815 /nfs/dbraw/zinc/12/88/15/559128815.db2.gz KSJQVSIBAUUQGC-UHFFFAOYSA-N 0 0 401.547 5.527 10 30 HKEERN CCCCCCCCCCCCSCc1cc(=O)oc2c3ccccc3ccc12 ZINC000100032700 559128825 /nfs/dbraw/zinc/12/88/25/559128825.db2.gz CFTNYLXKPXTXII-UHFFFAOYSA-N 0 0 410.623 8.100 10 30 HKEERN CCCCCCCCCCCCCCCCOC[C@H](O)COCc1ccccc1 ZINC000100035221 520001226 /nfs/dbraw/zinc/00/12/26/520001226.db2.gz QVRBBAMAPNECNE-SANMLTNESA-N 0 0 406.651 7.062 10 30 HKEERN CCCCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[NH2+]C ZINC000100036390 517555709 /nfs/dbraw/zinc/55/57/09/517555709.db2.gz ZBYQFESJGWCDLT-UHFFFAOYSA-N 0 0 407.576 6.601 10 30 HKEERN O=S(=O)(c1ccc(/N=C/c2cccc(Cl)c2Cl)cc1)N1CCCCCC1 ZINC000100037058 527269255 /nfs/dbraw/zinc/26/92/55/527269255.db2.gz IUQPOEZAYUFCEP-HYARGMPZSA-N 0 0 411.354 5.309 10 30 HKEERN Cc1cc(-c2ccc(/N=C/c3cccs3)c(C)c2)ccc1/N=C/c1cccs1 ZINC000100040047 526039770 /nfs/dbraw/zinc/03/97/70/526039770.db2.gz OAFRPZTZXHRPFF-RYQLWAFASA-N 0 0 400.572 7.595 10 30 HKEERN CC1CCN(S(=O)(=O)c2ccc(/N=C/c3c(Cl)cccc3Cl)cc2)CC1 ZINC000100040250 521029532 /nfs/dbraw/zinc/02/95/32/521029532.db2.gz HFIKMHSIUARVGD-LPYMAVHISA-N 0 0 411.354 5.165 10 30 HKEERN CCN(CC)S(=O)(=O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000100040836 520788764 /nfs/dbraw/zinc/78/87/64/520788764.db2.gz SVIFUGUEHMKKFA-XIEYBQDHSA-N 0 0 422.550 5.047 10 30 HKEERN CCOC(=O)c1c(/N=C/c2c3ccccc3cc3ccccc32)sc2c1CCCC2 ZINC000100041614 521376384 /nfs/dbraw/zinc/37/63/84/521376384.db2.gz MUBCSVOYPRIETR-JVWAILMASA-N 0 0 413.542 6.861 10 30 HKEERN CCCCCCCCCCCCCCOC1COC(/C=C/c2ccccc2)OC1 ZINC000100043744 520005668 /nfs/dbraw/zinc/00/56/68/520005668.db2.gz ZICILTYRJTXENP-FMQUCBEESA-N 0 0 402.619 7.159 10 30 HKEERN CCCCCCCCCc1ccccc1Nc1ccccc1CCCCCCCCC ZINC000100048697 520030761 /nfs/dbraw/zinc/03/07/61/520030761.db2.gz DMLQDPIAVJTTKJ-UHFFFAOYSA-N 0 0 421.713 10.016 10 30 HKEERN CCCCCCCCc1ccc2c(c1)Sc1cc(CCCCCCCC)ccc1N2 ZINC000100049607 520049823 /nfs/dbraw/zinc/04/98/23/520049823.db2.gz STGFANHLXUILNY-UHFFFAOYSA-N 0 0 423.710 9.701 10 30 HKEERN CCCCCCCC[C@](P)(C(=O)[N+]([O-])(CC(C)C)CC(C)C)c1ccccc1 ZINC000100049944 520047397 /nfs/dbraw/zinc/04/73/97/520047397.db2.gz MOMUIMRZCALSQA-XMMPIXPASA-N 0 0 407.579 6.661 10 30 HKEERN CCCCCCCC[C@@](P)(C(=O)[N+]([O-])(CC(C)C)CC(C)C)c1ccccc1 ZINC000100049947 520047262 /nfs/dbraw/zinc/04/72/62/520047262.db2.gz MOMUIMRZCALSQA-DEOSSOPVSA-N 0 0 407.579 6.661 10 30 HKEERN CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C ZINC000100050402 519992300 /nfs/dbraw/zinc/99/23/00/519992300.db2.gz BCNMHJYHRSTPJY-UHFFFAOYSA-N 0 0 424.754 9.788 10 30 HKEERN C(=N/c1ccccc1-c1nc2ccccc2[nH]1)\c1ccc(OCc2ccccc2)cc1 ZINC000100058854 559129283 /nfs/dbraw/zinc/12/92/83/559129283.db2.gz YZPGIBMRYTYSBV-MTDXEUNCSA-N 0 0 403.485 6.560 10 30 HKEERN COc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1O ZINC000100141645 521952138 /nfs/dbraw/zinc/95/21/38/521952138.db2.gz GIHVLLGPBSDCRL-NVZLDUMVSA-N 0 0 402.475 5.209 10 30 HKEERN CCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100164553 519887028 /nfs/dbraw/zinc/88/70/28/519887028.db2.gz MROPLCIMSIZRIC-WAYWQWQTSA-N 0 0 402.194 6.472 10 30 HKEERN Clc1cc(/N=C\c2ccc(OCc3ccccc3)cc2)ccc1Br ZINC000100206872 526924469 /nfs/dbraw/zinc/92/44/69/526924469.db2.gz NTUHMYZLXAWDOO-QRVIBDJDSA-N 0 0 400.703 6.432 10 30 HKEERN COc1ccc(N2C(=O)CS/C2=N\N=C/C=C(/Cl)c2ccc(Cl)cc2)cc1 ZINC000100294407 524389822 /nfs/dbraw/zinc/38/98/22/524389822.db2.gz CPQBHZMKLOKYLX-OCRFASKGSA-N 0 0 420.321 5.050 10 30 HKEERN COc1ccc(N2C(=O)CS/C2=N\N=C\C=C(\Cl)c2ccc(Cl)cc2)cc1 ZINC000100294411 524389754 /nfs/dbraw/zinc/38/97/54/524389754.db2.gz CPQBHZMKLOKYLX-SGDUUDPRSA-N 0 0 420.321 5.050 10 30 HKEERN CCCCCCCC(C)(C)c1ccc(Br)c(OCc2ccccc2)c1 ZINC000100295845 519968821 /nfs/dbraw/zinc/96/88/21/519968821.db2.gz JPPPFYCKRDSTOQ-UHFFFAOYSA-N 0 0 403.404 7.666 10 30 HKEERN CCCCCCCCCCCCC1=C/C(=N/C#N)C(Br)=C/C1=N\C#N ZINC000100296348 519986977 /nfs/dbraw/zinc/98/69/77/519986977.db2.gz GVKUQZPNDASVEW-RNDVANFQSA-N 0 0 403.368 6.360 10 30 HKEERN CCCCCCCCCCCCC1=C/C(=N\C#N)C(Br)=C/C1=N/C#N ZINC000100296352 519986599 /nfs/dbraw/zinc/98/65/99/519986599.db2.gz GVKUQZPNDASVEW-BJSLBONGSA-N 0 0 403.368 6.360 10 30 HKEERN CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1 ZINC000100312263 520021581 /nfs/dbraw/zinc/02/15/81/520021581.db2.gz AXTSICLPKIDIMY-QHCPKHFHSA-N 0 0 424.625 8.014 10 30 HKEERN CCCCCCCc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCC)CC3)cc2)cc1 ZINC000100318083 520070740 /nfs/dbraw/zinc/07/07/40/520070740.db2.gz VDQWETJNFOVMAV-GUOBSTCESA-N 0 0 420.637 8.493 10 30 HKEERN O=[N+]([O-])c1ccc(N=NC(=NN=c2[nH]c3ccccc3s2)c2ccccc2)cc1 ZINC000100322198 527346199 /nfs/dbraw/zinc/34/61/99/527346199.db2.gz URAMBQYVTBQFST-CWVGMMENSA-N 0 0 402.439 5.762 10 30 HKEERN C#Cc1c(/N=C/c2ccc(OC)cc2OC)oc(-c2ccccc2)c1-c1ccccc1 ZINC000100333724 559134237 /nfs/dbraw/zinc/13/42/37/559134237.db2.gz WLNJOQNKLZAEOE-MTDXEUNCSA-N 0 0 407.469 6.363 10 30 HKEERN Cn1c(/C=C/c2ccccc2)ncc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100360774 527019471 /nfs/dbraw/zinc/01/94/71/527019471.db2.gz HTJVBNLJYCXUIG-BQYQJAHWSA-N 0 0 402.260 5.515 10 30 HKEERN CCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1 ZINC000100371704 519996374 /nfs/dbraw/zinc/99/63/74/519996374.db2.gz PEXGADKHPIKDFP-UHFFFAOYSA-N 0 0 418.453 7.819 10 30 HKEERN CCCCCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1 ZINC000100405566 520033250 /nfs/dbraw/zinc/03/32/50/520033250.db2.gz HMHDFAVICNCFPK-GKUCLKHTSA-N 0 0 417.549 6.025 10 30 HKEERN CCCCCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1 ZINC000100405569 520033588 /nfs/dbraw/zinc/03/35/88/520033588.db2.gz HMHDFAVICNCFPK-JSSZYCLJSA-N 0 0 417.549 6.025 10 30 HKEERN O=[N+]([O-])c1ccc(Oc2cccc(/N=C/c3ccccc3O)c2)c(C(F)(F)F)c1 ZINC000100456945 559135466 /nfs/dbraw/zinc/13/54/66/559135466.db2.gz YWKQGWSITNITKV-WYMPLXKRSA-N 0 0 402.328 5.862 10 30 HKEERN FC(F)(Br)CC(F)(F)CC(F)(F)CC(F)(F)Br ZINC000100474183 527661130 /nfs/dbraw/zinc/66/11/30/527661130.db2.gz GNPVPYPPEXVCJN-UHFFFAOYSA-N 0 0 401.917 5.403 10 30 HKEERN COc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N\c1cccc(C(F)(F)F)c1 ZINC000101764561 523056306 /nfs/dbraw/zinc/05/63/06/523056306.db2.gz JPBJSCHBNFSPRF-FULAFNBWSA-N 0 0 402.416 5.467 10 30 HKEERN C#C[C@]1(O)CC[C@@H]2[C@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5)ccc4[C@@H]3CC[C@@]21C ZINC000102924139 518358130 /nfs/dbraw/zinc/35/81/30/518358130.db2.gz FXQAXGWCZPTTRN-BONDPLATSA-N 0 0 417.505 5.608 10 30 HKEERN FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000103531696 558867304 /nfs/dbraw/zinc/86/73/04/558867304.db2.gz NNGXTNJXCLPCHG-UHFFFAOYSA-N 0 0 416.511 6.072 10 30 HKEERN F[C@H](C(F)(F)F)C(F)(F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103538086 568937271 /nfs/dbraw/zinc/93/72/71/568937271.db2.gz LFBVCLHOJNHTKE-GSVOUGTGSA-N 0 0 414.108 5.355 10 30 HKEERN F[C@@H](C(F)(F)F)C(F)(F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103538098 568937342 /nfs/dbraw/zinc/93/73/42/568937342.db2.gz LFBVCLHOJNHTKE-VKHMYHEASA-N 0 0 414.108 5.355 10 30 HKEERN CCCCO[C@@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103539281 568937339 /nfs/dbraw/zinc/93/73/39/568937339.db2.gz FALRNNRIEOOHTH-SSDOTTSWSA-N 0 0 400.228 5.269 10 30 HKEERN CCCCO[C@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103539285 568937473 /nfs/dbraw/zinc/93/74/73/568937473.db2.gz FALRNNRIEOOHTH-ZETCQYMHSA-N 0 0 400.228 5.269 10 30 HKEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]1(F)OC1(F)F ZINC000103540104 569024590 /nfs/dbraw/zinc/02/45/90/569024590.db2.gz LGAZGMJSVLHBEF-ZCFIWIBFSA-N 0 0 416.055 5.014 10 30 HKEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]1(F)OC1(F)F ZINC000103540113 569024613 /nfs/dbraw/zinc/02/46/13/569024613.db2.gz LGAZGMJSVLHBEF-LURJTMIESA-N 0 0 416.055 5.014 10 30 HKEERN Oc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 ZINC000103550456 568937479 /nfs/dbraw/zinc/93/74/79/568937479.db2.gz OXXNMYXHSNTVAF-UHFFFAOYSA-N 0 0 424.181 5.213 10 30 HKEERN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccccc1 ZINC000103550464 568937476 /nfs/dbraw/zinc/93/74/76/568937476.db2.gz DHAYYCFAVHYYAH-UHFFFAOYSA-N 0 0 408.182 5.507 10 30 HKEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccccc1Br ZINC000103550817 568937523 /nfs/dbraw/zinc/93/75/23/568937523.db2.gz KXINOPNBHPTVSF-UHFFFAOYSA-N 0 0 419.081 5.686 10 30 HKEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1cccc(Br)c1 ZINC000103550820 568937583 /nfs/dbraw/zinc/93/75/83/568937583.db2.gz MRMFNFKIPDUGME-UHFFFAOYSA-N 0 0 419.081 5.686 10 30 HKEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc(Br)cc1 ZINC000103550828 568937475 /nfs/dbraw/zinc/93/74/75/568937475.db2.gz HPJCEFIINVJLND-UHFFFAOYSA-N 0 0 419.081 5.686 10 30 HKEERN N#Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000103594309 568937541 /nfs/dbraw/zinc/93/75/41/568937541.db2.gz QNZDAKSOZJKIRG-UHFFFAOYSA-N 0 0 401.175 5.041 10 30 HKEERN O=[N+]([O-])c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000103596346 568937474 /nfs/dbraw/zinc/93/74/74/568937474.db2.gz RGOZNZUAXTXBNG-UHFFFAOYSA-N 0 0 421.162 5.077 10 30 HKEERN Nc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 ZINC000103598064 568937482 /nfs/dbraw/zinc/93/74/82/568937482.db2.gz LTEUMIZEZFMHFR-UHFFFAOYSA-N 0 0 423.197 5.089 10 30 HKEERN Oc1ccc(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 ZINC000103598069 568937562 /nfs/dbraw/zinc/93/75/62/568937562.db2.gz VUWLOTWJWJEESK-UHFFFAOYSA-N 0 0 423.197 5.246 10 30 HKEERN CCCCCCCCCCCCCc1nc(-c2ccccc2)nc(N(CO)CO)n1 ZINC000103600234 559156490 /nfs/dbraw/zinc/15/64/90/559156490.db2.gz WJEXJCXBXRDIGH-UHFFFAOYSA-N 0 0 414.594 5.098 10 30 HKEERN CCCCCCCCCCCCCCCCCc1nc(N)nc(-c2ccccc2)n1 ZINC000103600369 559156484 /nfs/dbraw/zinc/15/64/84/559156484.db2.gz DDTADFFGXAQHTQ-UHFFFAOYSA-N 0 0 410.650 7.535 10 30 HKEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CSCc1ccccc1 ZINC000103623586 568937490 /nfs/dbraw/zinc/93/74/90/568937490.db2.gz OOSWWPHKVNFPLR-UHFFFAOYSA-N 0 0 406.260 6.023 10 30 HKEERN CCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C ZINC000103820544 520019128 /nfs/dbraw/zinc/01/91/28/520019128.db2.gz UUHBCYOCNFWRAH-UHFFFAOYSA-N 0 0 424.754 9.788 10 30 HKEERN CCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC ZINC000103823349 520040041 /nfs/dbraw/zinc/04/00/41/520040041.db2.gz ZMAFZZRHIFKNLZ-MBWFWJJQSA-N 0 0 410.683 7.898 10 30 HKEERN CCCCCCCCCCCCCC[C@H](CO)CCCCCCCCCCCC ZINC000103839708 520007470 /nfs/dbraw/zinc/00/74/70/520007470.db2.gz DEMBLPGWNXUBIQ-MUUNZHRXSA-N 0 0 410.771 9.997 10 30 HKEERN Cc1ccccc1/N=C1/S/C(=C\c2cccc(F)c2)C(=O)N1Cc1cccs1 ZINC000105789388 525041567 /nfs/dbraw/zinc/04/15/67/525041567.db2.gz LYPHRBBEEWGZIJ-HTEZIOAISA-N 0 0 408.523 6.000 10 30 HKEERN Cc1ccccc1COc1ccc2c(c1)O/C(=C/c1ccc(Cl)cc1Cl)C2=O ZINC000110524320 525174617 /nfs/dbraw/zinc/17/46/17/525174617.db2.gz ILPWWQJIMKNQBL-LSHDLFTRSA-N 0 0 411.284 6.497 10 30 HKEERN CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(N(C)C)cc1 ZINC000111394123 519992771 /nfs/dbraw/zinc/99/27/71/519992771.db2.gz OOJMUMUFHMMPJC-UHFFFAOYSA-N 0 0 402.667 7.953 10 30 HKEERN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCC ZINC000111414699 519917073 /nfs/dbraw/zinc/91/70/73/519917073.db2.gz SNBGYRRBRAGXNX-FORXSXPXSA-N 0 0 416.690 9.036 10 30 HKEERN CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)[C@@H]1CCC(=O)N1 ZINC000111871628 520024279 /nfs/dbraw/zinc/02/42/79/520024279.db2.gz HQWLBRJUMWPIOA-PKTZIBPZSA-N 0 0 409.655 6.706 10 30 HKEERN CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)CCCCCC ZINC000111905521 520024937 /nfs/dbraw/zinc/02/49/37/520024937.db2.gz CJSAUJNKQOIYJQ-SANMLTNESA-N 0 0 410.727 9.398 10 30 HKEERN CCCCCCCCN1CN(CCCCCCCC)CN(CCCCCCCC)C1 ZINC000111905686 520033551 /nfs/dbraw/zinc/03/35/51/520033551.db2.gz CHPWHRVLSQHJNK-UHFFFAOYSA-N 0 0 423.774 7.860 10 30 HKEERN CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C ZINC000111912244 520030015 /nfs/dbraw/zinc/03/00/15/520030015.db2.gz VXRCCQHRKSLUGE-UHFFFAOYSA-N 0 0 404.591 6.967 10 30 HKEERN C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@H]12 ZINC000113696859 518663166 /nfs/dbraw/zinc/66/31/66/518663166.db2.gz FCKJYANJHNLEEP-FFWXOIACSA-N 0 0 416.646 5.705 10 30 HKEERN C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(C)CC(=O)/C(=C/c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000118912671 559205075 /nfs/dbraw/zinc/20/50/75/559205075.db2.gz PKVGSSXTDXHOQC-QXJXMJDDSA-N 0 0 406.610 6.433 10 30 HKEERN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)CC(=O)c1ccccc1 ZINC000118914532 559205331 /nfs/dbraw/zinc/20/53/31/559205331.db2.gz OLKQLZLMLDNJIA-LJHIYBGHSA-N 0 0 404.550 5.298 10 30 HKEERN CCCCCCCCCCCCCCCCOc1ccc2c(c1)CCc1c[nH]nc1-2 ZINC000169320661 520000705 /nfs/dbraw/zinc/00/07/05/520000705.db2.gz XZLQAOKKPUYODH-UHFFFAOYSA-N 0 0 410.646 8.035 10 30 HKEERN CCCCCCCCCCCCSc1cc(NC(C)=O)c2ncccc2c1N ZINC000198749933 569363587 /nfs/dbraw/zinc/36/35/87/569363587.db2.gz XSLIYNACPWTSAF-UHFFFAOYSA-N 0 0 401.620 6.788 10 30 HKEERN CCCCCCCCCCCCCCCc1cc(=O)[nH]c2c(OC)ccc(OC)c12 ZINC000198749989 569363601 /nfs/dbraw/zinc/36/36/01/569363601.db2.gz RQHZWFOEZPEOND-UHFFFAOYSA-N 0 0 415.618 7.179 10 30 HKEERN N#Cc1c(Cl)c(Cl)nc(N(C[C@H]2CCCO2)C[C@@H]2CC=CCC2)c1Cl ZINC000224455473 569061526 /nfs/dbraw/zinc/06/15/26/569061526.db2.gz DHFBJHGBNOWPGW-CHWSQXEVSA-N 0 0 400.737 5.255 10 30 HKEERN C=C[C@](C)(O)C[C@H](/C=C(\C)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O ZINC000225397169 560733264 /nfs/dbraw/zinc/73/32/64/560733264.db2.gz FRODFPSMCRXVNY-GWFZNOARSA-N 0 0 406.563 5.206 10 30 HKEERN C=C[C@](C)(O)C[C@@H](/C=C(\C)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O ZINC000225397208 560733338 /nfs/dbraw/zinc/73/33/38/560733338.db2.gz FRODFPSMCRXVNY-SMXKXGBJSA-N 0 0 406.563 5.206 10 30 HKEERN Cc1ccc([C@@H]2[C@H](c3ccccc3F)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)c(C)c1 ZINC000226907505 525865957 /nfs/dbraw/zinc/86/59/57/525865957.db2.gz QTHZGJIAEIEINR-VJGNERBWSA-N 0 0 419.503 6.342 10 30 HKEERN C=C[C@](C)(O)C[C@H](/C=C(\C)C[C@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O ZINC000229939867 560036109 /nfs/dbraw/zinc/03/61/09/560036109.db2.gz FRODFPSMCRXVNY-LUZQZGEBSA-N 0 0 406.563 5.206 10 30 HKEERN C=C[C@](C)(O)C[C@@H](/C=C(\C)C[C@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O ZINC000229939875 517344431 /nfs/dbraw/zinc/34/44/31/517344431.db2.gz FRODFPSMCRXVNY-IVKIVRLGSA-N 0 0 406.563 5.206 10 30 HKEERN N#CC(C#N)(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1 ZINC000242688553 569369926 /nfs/dbraw/zinc/36/99/26/569369926.db2.gz VSGZECHJYDTZEQ-UHFFFAOYSA-N 0 0 404.105 5.030 10 30 HKEERN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)/C=C/[C@H](O)C2CC2)C[C@H](O)C[C@H]1O ZINC000249691611 569143759 /nfs/dbraw/zinc/14/37/59/569143759.db2.gz LWQQLNNNIPYSNX-IXPKYNAKSA-N 0 0 412.614 5.091 10 30 HKEERN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccccc2[nH]1 ZINC000252495700 527691564 /nfs/dbraw/zinc/69/15/64/527691564.db2.gz OWSFKKRFFXNMMW-UHFFFAOYSA-N 0 0 418.181 5.461 10 30 HKEERN C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CC[C@H](O)C(C)(C)O ZINC000253372371 569250933 /nfs/dbraw/zinc/25/09/33/569250933.db2.gz FCKJYANJHNLEEP-NPJDIKHJSA-N 0 0 416.646 5.705 10 30 HKEERN O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000253495882 569373584 /nfs/dbraw/zinc/37/35/84/569373584.db2.gz USEUHINEHWTAQH-ISJHLMCGSA-N 0 0 412.445 5.910 10 30 HKEERN O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000253495883 569373589 /nfs/dbraw/zinc/37/35/89/569373589.db2.gz USEUHINEHWTAQH-RVWWOOIJSA-N 0 0 412.445 5.910 10 30 HKEERN O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000253495884 569373594 /nfs/dbraw/zinc/37/35/94/569373594.db2.gz USEUHINEHWTAQH-RXVQADTMSA-N 0 0 412.445 5.910 10 30 HKEERN O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000253495885 569373588 /nfs/dbraw/zinc/37/35/88/569373588.db2.gz USEUHINEHWTAQH-UQONOVQWSA-N 0 0 412.445 5.910 10 30 HKEERN C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)CC(=O)c1ccccc1 ZINC000253537543 569373997 /nfs/dbraw/zinc/37/39/97/569373997.db2.gz OLKQLZLMLDNJIA-LFYIKXPMSA-N 0 0 404.550 5.298 10 30 HKEERN C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)CC(=O)c1ccccc1 ZINC000253537544 569374010 /nfs/dbraw/zinc/37/40/10/569374010.db2.gz OLKQLZLMLDNJIA-NHPRTDBSSA-N 0 0 404.550 5.298 10 30 HKEERN COc1cc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)ccc1O ZINC000254763265 521955697 /nfs/dbraw/zinc/95/56/97/521955697.db2.gz GIHVLLGPBSDCRL-QQAFOXPBSA-N 0 0 402.475 5.209 10 30 HKEERN CCCCCCCCCCCCCCCCCC1=NCC[N@@+]1(CCO)CC(=O)[O-] ZINC000256072779 717175289 /nfs/dbraw/zinc/17/52/89/717175289.db2.gz LNCJHVLXANMHHD-AREMUKBSSA-O 0 0 411.651 5.554 10 30 HKEERN CCCCCCCCCCCCCCCCCC1=NCC[N@+]1(CCO)CC(=O)[O-] ZINC000256072780 717175336 /nfs/dbraw/zinc/17/53/36/717175336.db2.gz LNCJHVLXANMHHD-SANMLTNESA-O 0 0 411.651 5.554 10 30 HKEERN C=C1[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)CC[C@H]12 ZINC000256370301 560042004 /nfs/dbraw/zinc/04/20/04/560042004.db2.gz BDIHZBORJCSTHA-AOOGUIQJSA-N 0 0 412.702 7.945 10 30 HKEERN C=C1[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)CC[C@H]12 ZINC000256370308 560041997 /nfs/dbraw/zinc/04/19/97/560041997.db2.gz BDIHZBORJCSTHA-MLUDLQFISA-N 0 0 412.702 7.945 10 30 HKEERN C=C1[C@H](O)CC[C@@]2(C)[C@H]3CC[C@@]4(C)C(=C3CC[C@H]12)CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C ZINC000256370315 560041999 /nfs/dbraw/zinc/04/19/99/560041999.db2.gz BDIHZBORJCSTHA-NQXMHKHSSA-N 0 0 412.702 7.945 10 30 HKEERN C=C1[C@H](O)CC[C@@]2(C)[C@H]3CC[C@]4(C)C(=C3CC[C@H]12)CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C ZINC000256370322 560042007 /nfs/dbraw/zinc/04/20/07/560042007.db2.gz BDIHZBORJCSTHA-ZRWBHAJISA-N 0 0 412.702 7.945 10 30 HKEERN C=C(C)[C@@H](CC)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@@]21C ZINC000256427287 574422391 /nfs/dbraw/zinc/42/23/91/574422391.db2.gz GHGKPLPBPGYSOO-CSXAPQLGSA-N 0 0 412.702 7.945 10 30 endogenous,in-man HKEERN C=C(C)[C@H](CC)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@@]21C ZINC000256427300 574422383 /nfs/dbraw/zinc/42/23/83/574422383.db2.gz GHGKPLPBPGYSOO-FCSYGDNISA-N 0 0 412.702 7.945 10 30 endogenous,in-man HKEERN C=C(C)[C@H](CC)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@@]21C ZINC000256427308 574422385 /nfs/dbraw/zinc/42/23/85/574422385.db2.gz GHGKPLPBPGYSOO-RMXUNSBXSA-N 0 0 412.702 7.945 10 30 endogenous,in-man HKEERN C=C(C)[C@@H](CC)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@@]21C ZINC000256427317 574422386 /nfs/dbraw/zinc/42/23/86/574422386.db2.gz GHGKPLPBPGYSOO-XAWXFDOFSA-N 0 0 412.702 7.945 10 30 endogenous,in-man HKEERN C=C(C)[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)CC ZINC000256518227 574422796 /nfs/dbraw/zinc/42/27/96/574422796.db2.gz ZTJFINKUHDHOSM-FECARHLDSA-N 0 0 410.686 7.721 10 30 endogenous,in-man HKEERN C=C(C)[C@@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)CC ZINC000256518822 571858846 /nfs/dbraw/zinc/85/88/46/571858846.db2.gz ZTJFINKUHDHOSM-LVWDDHEPSA-N 0 0 410.686 7.721 10 30 endogenous,in-man HKEERN CCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000257569182 560768804 /nfs/dbraw/zinc/76/88/04/560768804.db2.gz VOCBWIIFXDYGNZ-AUKZVGPFSA-N 0 0 400.603 6.401 10 30 HKEERN CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257569183 560768808 /nfs/dbraw/zinc/76/88/08/560768808.db2.gz VOCBWIIFXDYGNZ-CUWWELFJSA-N 0 0 400.603 6.401 10 30 HKEERN CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257569184 560768796 /nfs/dbraw/zinc/76/87/96/560768796.db2.gz VOCBWIIFXDYGNZ-GWLNESLPSA-N 0 0 400.603 6.401 10 30 HKEERN Oc1ccc(Br)cc1C=Nc1cccc2c(-c3ccccc3)ccnc12 ZINC000261492778 569380704 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