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@@H](C=O)NC(=O)c1cccc(C(F)(F)F)c1Cl ZINC000064560499 524336758 /nfs/dbraw/zinc/33/67/58/524336758.db2.gz OYENYYZSNREERN-LURJTMIESA-N 0 0 279.645 2.676 1 30 CFEFRN COc1ccc(S(=O)(=O)[C@H]2CCC[C@H](S)C2)cc1 ZINC000029469173 581097606 /nfs/dbraw/zinc/09/76/06/581097606.db2.gz CTONTIQKTODDRQ-AAEUAGOBSA-N 0 0 286.418 2.710 1 30 in-vivo CFEFRN COc1cc2c(cc1O)C(=O)/C(=C/c1ccc(O)cc1)C2 ZINC000095578799 185011226 /nfs/dbraw/zinc/01/12/26/185011226.db2.gz QZKUDMFYBHVJMC-WUXMJOGZSA-N 0 0 282.295 2.929 1 30 CFEFRN COc1ccc(NN=C(C(N)=O)c2ccccc2C#N)cc1 ZINC000095586457 185011708 /nfs/dbraw/zinc/01/17/08/185011708.db2.gz QLKGEIQGBFTGLU-CVTQAYBASA-N 0 0 294.314 2.877 1 30 CFEFRN CCCCC[S@](=O)C1=CC(=O)c2ccccc2C1=O ZINC000095588961 185012872 /nfs/dbraw/zinc/01/28/72/185012872.db2.gz CUCRNUWFPPSZJP-LJQANCHMSA-N 0 0 276.357 2.888 1 30 CFEFRN O=C(c1ccccc1)C1=CC(=O)c2ccccc2C1=O ZINC000095590961 185014532 /nfs/dbraw/zinc/01/45/32/185014532.db2.gz CASWDWHEUUBQQN-UHFFFAOYSA-N 0 0 262.264 2.875 1 30 CFEFRN O=S(=O)(c1ccccc1)[C@H]1O[C@@H]1c1ccc(F)cc1 ZINC000096923564 185131368 /nfs/dbraw/zinc/13/13/68/185131368.db2.gz XWZKYLLHUVUNGL-ZIAGYGMSSA-N 0 0 278.304 2.697 1 30 CFEFRN COc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000096928749 185131969 /nfs/dbraw/zinc/13/19/69/185131969.db2.gz BNKIIBMIIHNZAX-UHFFFAOYSA-N 0 0 280.279 2.881 1 30 CFEFRN C=CCn1cc(C(=O)OCC)c(=O)c2cccc(F)c21 ZINC000103266882 185823268 /nfs/dbraw/zinc/82/32/68/185823268.db2.gz RBPANBBZXMJBQV-UHFFFAOYSA-N 0 0 275.279 2.503 1 30 CFEFRN C#CCCCOc1ccc2cc(NC(C)=O)c(=O)oc2c1 ZINC000103270385 185824355 /nfs/dbraw/zinc/82/43/55/185824355.db2.gz CRDZWWWAYLKDRN-UHFFFAOYSA-N 0 0 285.299 2.544 1 30 CFEFRN C[C@@]12C[C@@H](NC(NC#N)=N1)c1c(Cl)cc(Cl)cc1O2 ZINC000103216597 185817608 /nfs/dbraw/zinc/81/76/08/185817608.db2.gz SHCUEMXPJDEOAL-PRHODGIISA-N 0 0 297.145 2.563 1 30 CFEFRN S=C(N/N=C/c1cccs1)N[C@@H]1C[C@@H]2CC[C@H]1C2 ZINC000001048070 169687134 /nfs/dbraw/zinc/68/71/34/169687134.db2.gz XMFRBUFYKPKFES-PKVQKYKBSA-N 0 0 279.434 2.735 1 30 CFEFRN C=CCCCCCCCCCO[C@@H]1C=C[C@H](O)[C@H](CO)O1 ZINC000005600934 170118106 /nfs/dbraw/zinc/11/81/06/170118106.db2.gz OTXHPQLYQFMHGX-ULQDDVLXSA-N 0 0 298.423 2.944 1 30 CFEFRN COCO[C@@H]1/C=C/CCCC#C[C@H](C)C(=O)CC1 ZINC000005854050 170147245 /nfs/dbraw/zinc/14/72/45/170147245.db2.gz BWLLOUVOLSIEOO-LUIPGBGBSA-N 0 0 250.338 2.704 1 30 CFEFRN N#Cc1cnc(NC(=O)Nc2ccc(F)c(F)c2)s1 ZINC000013588551 170566688 /nfs/dbraw/zinc/56/66/88/170566688.db2.gz WEWIDDNWNNFPMK-UHFFFAOYSA-N 0 0 280.259 2.937 1 30 CFEFRN Cc1[nH]nc(Nc2c(F)cc(F)cc2F)c1C#N ZINC000013781026 170593325 /nfs/dbraw/zinc/59/33/25/170593325.db2.gz VBDNUPQLHAWPBG-UHFFFAOYSA-N 0 0 252.199 2.751 1 30 CFEFRN O=C1C=C[C@](O)(c2nc3ccccc3s2)C(Cl)=C1 ZINC000027626099 171524724 /nfs/dbraw/zinc/52/47/24/171524724.db2.gz NKCDQGKQRUGJHK-CYBMUJFWSA-N 0 0 277.732 2.746 1 30 CFEFRN O=c1oc(CCO)cc2ccc(C#Cc3ccsc3)cc12 ZINC000036388909 172629389 /nfs/dbraw/zinc/62/93/89/172629389.db2.gz UDGYGVWHFSOORS-UHFFFAOYSA-N 0 0 296.347 2.789 3 30 CFEFRN Nc1ccc(C2=NOC(=O)/C2=C\c2cccs2)cc1 ZINC000040688993 174375623 /nfs/dbraw/zinc/37/56/23/174375623.db2.gz CVXRJKZJXJCVJJ-WQLSENKSSA-N 0 0 270.313 2.675 1 30 CFEFRN COC(=O)[C@]1(C)C[C@H](C#N)[C@H](c2ccccc2Cl)N1C ZINC000040956944 174439293 /nfs/dbraw/zinc/43/92/93/174439293.db2.gz VHWPIDIWPMSSRH-YVLXSGLVSA-N 0 0 292.766 2.788 1 30 CFEFRN CCc1nn(CCO)c(CC)c1Oc1cc(C)cc(C#N)c1 ZINC000045260401 175337175 /nfs/dbraw/zinc/33/71/75/175337175.db2.gz CVJGKKWYCMRWBA-UHFFFAOYSA-N 0 0 299.374 2.973 1 30 CFEFRN C/C(=N\NC(=S)Nc1ccccc1F)c1ccccn1 ZINC000045295978 175354550 /nfs/dbraw/zinc/35/45/50/175354550.db2.gz PMHTWYVKIPHSFS-VCHYOVAHSA-N 0 0 288.351 2.931 1 30 CFEFRN CCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 ZINC000071295416 176112247 /nfs/dbraw/zinc/11/22/47/176112247.db2.gz UUSLGPUABUOTCR-KGLIPLIRSA-N 0 0 298.379 2.633 1 30 CFEFRN C#Cn1c(C#Cc2ccc(OC)cc2)nc2ccccc21 ZINC000072176038 176334061 /nfs/dbraw/zinc/33/40/61/176334061.db2.gz NRQFEJSMPUAFPB-UHFFFAOYSA-N 0 0 272.307 2.884 1 30 CFEFRN CC(C)COc1ncccc1/C(=N/O)N1CCC(C)CC1 ZINC000072181278 176334712 /nfs/dbraw/zinc/33/47/12/176334712.db2.gz GULYFHBXKZHIBM-SDXDJHTJSA-N 0 0 291.395 2.984 1 30 CFEFRN C=C(C(=O)OCCC)[C@H](O)c1ccc(Br)cc1 ZINC000072180716 176334775 /nfs/dbraw/zinc/33/47/75/176334775.db2.gz UERMLJIDMMCHCB-LBPRGKRZSA-N 0 0 299.164 2.992 1 30 CFEFRN COc1ccc(Oc2cc(/C(=N/O)N3C[C@H]3C)ccn2)cc1 ZINC000072183661 176335319 /nfs/dbraw/zinc/33/53/19/176335319.db2.gz SBKHLQARJZOUOZ-GAWCXHLPSA-N 0 0 299.330 2.722 1 30 CFEFRN CC(C)COc1ncccc1/C(=N/O)NCC(C)(C)C ZINC000072185821 176335702 /nfs/dbraw/zinc/33/57/02/176335702.db2.gz CIHSSYTUAKXOSW-UHFFFAOYSA-N 0 0 279.384 2.888 1 30 CFEFRN C=C1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(C)=C3[C@H](OC(C)=O)[C@@H]12 ZINC000211029398 276879057 /nfs/dbraw/zinc/87/90/57/276879057.db2.gz DJENQWQXZQCLHL-PVBKFEAWSA-N 0 0 286.327 2.517 1 30 CFEFRN O=C(ON1CC=Cc2cccc(O)c21)c1ccccc1 ZINC000086864073 327159561 /nfs/dbraw/zinc/15/95/61/327159561.db2.gz NTYIYYRHFFDQOY-UHFFFAOYSA-N 0 0 267.284 2.997 2 30 CFEFRN C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCC(=O)OC)C[C@H]12 ZINC000085912193 560063047 /nfs/dbraw/zinc/06/30/47/560063047.db2.gz RCKXDYPRQOIBKT-CUOATXAZSA-N 0 0 278.348 2.784 1 30 biogenic CFEFRN C=C1C(=O)OC[C@@H]1C/C=C(\C)C[C@@H](O)C=C(C)C ZINC000013366258 560105015 /nfs/dbraw/zinc/10/50/15/560105015.db2.gz IKUJXDOLQGOQFB-ZKZSOYRCSA-N 0 0 250.338 2.769 1 30 biogenic CFEFRN C=C1C(=O)OC[C@@H]1C/C=C(\C)C[C@H](O)C=C(C)C ZINC000013366261 560105062 /nfs/dbraw/zinc/10/50/62/560105062.db2.gz IKUJXDOLQGOQFB-GELAOTILSA-N 0 0 250.338 2.769 1 30 biogenic CFEFRN CC(C)C(=O)S[C@H](CCS)CCCCC(N)=O ZINC000013542448 560219231 /nfs/dbraw/zinc/21/92/31/560219231.db2.gz XZUKURPVWDTXGE-JTQLQIEISA-N 0 0 277.455 2.636 1 30 in-vitro CFEFRN CC1=C2C[C@@]3(C)C(C=C2OC1=O)C(=O)C(=O)C[C@@H]3C ZINC000014497679 560221977 /nfs/dbraw/zinc/22/19/77/560221977.db2.gz YFRGOWXYOVAUBU-NZFNHWASSA-N 0 0 260.289 2.575 1 30 biogenic,in-vitro CFEFRN CC(C)n1c2cc(-c3ccc(C#N)n3C)ccc2[nH]c1=O ZINC000028462870 581097545 /nfs/dbraw/zinc/09/75/45/581097545.db2.gz FTHJEIUIJLXFGP-UHFFFAOYSA-N 0 0 280.331 2.788 1 30 CFEFRN CO/N=C1/C=C(C#Cc2cccc(C)n2)CC[C@@H]1F ZINC000095556021 185007872 /nfs/dbraw/zinc/00/78/72/185007872.db2.gz KHPBLEIENWFRAT-JZYMCLRRSA-N 0 0 258.296 2.802 1 30 CFEFRN N#Cc1cccc(C#Cc2ccc3ccccc3n2)n1 ZINC000095590081 185014189 /nfs/dbraw/zinc/01/41/89/185014189.db2.gz SAXYXSCAJSSRCR-UHFFFAOYSA-N 0 0 255.280 2.901 1 30 CFEFRN C=C(C)CNc1nc(N)c(C(=O)c2ccccc2)s1 ZINC000096905503 185127885 /nfs/dbraw/zinc/12/78/85/185127885.db2.gz FPBUEKSQSDLVFK-UHFFFAOYSA-N 0 0 273.361 2.944 1 30 CFEFRN N#Cc1c(Cl)nc(SC[C@@H]2CO2)nc1-c1ccco1 ZINC000096910354 185129304 /nfs/dbraw/zinc/12/93/04/185129304.db2.gz WDMIUOHRIQMTPC-ZETCQYMHSA-N 0 0 293.735 2.753 1 30 CFEFRN N#CC1(Nc2nc(Cl)nc(NC3CC3)n2)CCCCC1 ZINC000096923748 185130599 /nfs/dbraw/zinc/13/05/99/185130599.db2.gz UVECQYNBKFUHNV-UHFFFAOYSA-N 0 0 292.774 2.738 1 30 CFEFRN COc1cc2[nH]c3c(c2cc1C#N)CCc1c[nH]nc1-3 ZINC000096921640 185131047 /nfs/dbraw/zinc/13/10/47/185131047.db2.gz JTRBVHXUHQTDNL-UHFFFAOYSA-N 0 0 264.288 2.537 1 30 CFEFRN C=CCN1CCN(c2nc3ccsc3n3cccc23)CC1 ZINC000013755925 136378668 /nfs/dbraw/zinc/37/86/68/136378668.db2.gz MSVKSHZVXNPCBB-UHFFFAOYSA-N 0 0 298.415 2.857 1 30 CFEFRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(C)=O)[C@@H]3C[C@H]12 ZINC000103202710 185815776 /nfs/dbraw/zinc/81/57/76/185815776.db2.gz GKEAAOPAQFBOCA-JISPYCROSA-N 0 0 292.375 2.862 1 30 CFEFRN COc1ccc(CN=Nc2cnc3ccccc3n2)c(O)c1 ZINC000103258021 185823133 /nfs/dbraw/zinc/82/31/33/185823133.db2.gz AMYCQSIRLSVLNG-GIJQJNRQSA-N 0 0 294.314 2.790 1 30 CFEFRN C=C(C)CC(=O)c1c(OC)ccc2ccc(=O)oc21 ZINC000103563572 290849399 /nfs/dbraw/zinc/84/93/99/290849399.db2.gz JNSXMHXBHMBHCB-UHFFFAOYSA-N 0 0 258.273 2.951 1 30 biogenic,in-vitro CFEFRN CCOc1ccc(NC(=O)/N=C2\CCCN2C)cc1 ZINC000169315530 188657049 /nfs/dbraw/zinc/65/70/49/188657049.db2.gz HNAFDEZOGMFGPW-DTQAZKPQSA-N 0 0 261.325 2.741 1 30 CFEFRN Cc1noc(C(=O)Nc2ccc(C#N)cc2)c1Cl ZINC000005006940 170054286 /nfs/dbraw/zinc/05/42/86/170054286.db2.gz PYWUOLZZEYYVMZ-UHFFFAOYSA-N 0 0 261.668 2.760 3 30 CFEFRN C=C(C)CN1Cc2cc(Cl)cc3[nH]c(=O)n(c32)C[C@H]1C ZINC000006488689 170205266 /nfs/dbraw/zinc/20/52/66/170205266.db2.gz HAXVJXKCQKXHNV-SNVBAGLBSA-N 0 0 291.782 2.763 1 30 CFEFRN CCNC(=S)[C@]1(c2cccnc2)CCCC[S@]1=O ZINC000013651005 170573935 /nfs/dbraw/zinc/57/39/35/170573935.db2.gz ZSSJHKJMGOEAFP-ACJLOTCBSA-N 0 0 282.434 2.558 1 30 CFEFRN CCCCOc1nc(C#N)nc2cc(OC)c(OC)cc21 ZINC000026386332 171481304 /nfs/dbraw/zinc/48/13/04/171481304.db2.gz FXEWYTVHOLSHKT-UHFFFAOYSA-N 0 0 287.319 2.698 1 30 CFEFRN Cc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)cc1 ZINC000027075397 171506735 /nfs/dbraw/zinc/50/67/35/171506735.db2.gz RIONWMLWOFGPNC-UHFFFAOYSA-N 0 0 299.717 2.727 1 30 CFEFRN CC1(C)C[C@H](n2ccc(=O)cc2)c2cc(C#N)ccc2O1 ZINC000027554441 171520682 /nfs/dbraw/zinc/52/06/82/171520682.db2.gz WVPYTVIMNYNJPR-HNNXBMFYSA-N 0 0 280.327 2.870 1 30 CFEFRN c1ccc(COc2ccc(NC3=NCCO3)cc2)cc1 ZINC000040420687 174257504 /nfs/dbraw/zinc/25/75/04/174257504.db2.gz JBKQMBHDWCYLSJ-UHFFFAOYSA-N 0 0 268.316 2.873 1 30 CFEFRN CCN(CC)C(=S)N/N=C\c1c[nH]c2ccccc12 ZINC000040866101 174426283 /nfs/dbraw/zinc/42/62/83/174426283.db2.gz PSJNJIDZPHZZFS-YBEGLDIGSA-N 0 0 274.393 2.718 1 30 CFEFRN CCCCCCCCCCO[C@@H]1C=C[C@H](O)[C@@H](CO)O1 ZINC000071280450 176108623 /nfs/dbraw/zinc/10/86/23/176108623.db2.gz QUVMOROOHBHLLT-XHSDSOJGSA-N 0 0 286.412 2.778 1 30 CFEFRN O=C(/C=C/c1ccccc1)C(=O)NCc1ccccc1 ZINC000072172090 176333131 /nfs/dbraw/zinc/33/31/31/176333131.db2.gz BQFAUXPRTQQFJL-VAWYXSNFSA-N 0 0 265.312 2.585 1 30 CFEFRN COc1cccc(Oc2nc[nH]c(=O)c2C=CC(C)=O)c1 ZINC000072177625 176334109 /nfs/dbraw/zinc/33/41/09/176334109.db2.gz RLEFBPKLKPFZCI-VOTSOKGWSA-N 0 0 286.287 2.585 1 30 CFEFRN O=C(/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)NO ZINC000072175652 176334213 /nfs/dbraw/zinc/33/42/13/176334213.db2.gz HUEAJPZXQQNXEH-VVMPFRHBSA-N 0 0 287.315 2.827 1 30 CFEFRN COc1ccc(O)c(C=NN=c2[nH]c3ccccc3[nH]2)c1 ZINC000051074646 524723649 /nfs/dbraw/zinc/72/36/49/524723649.db2.gz UMDHZYQJEOLTLP-SXGWCWSVSA-N 0 0 282.303 2.723 1 30 CFEFRN CO[C@@H]1C[C@H]([C@@H](C)CC(=O)C=C(C)C)C=C[C@@]1(C)O ZINC000015048186 571729070 /nfs/dbraw/zinc/72/90/70/571729070.db2.gz OJBJKMUUDWTVQL-SJXGUFTOSA-N 0 0 266.381 2.890 1 30 endogenous,in-man CFEFRN N#Cc1ccccc1C(=NNc1ccccc1)C(N)=O ZINC000095589072 185012500 /nfs/dbraw/zinc/01/25/00/185012500.db2.gz AFIWMQUFVBTQNH-IWHJNQCMSA-N 0 0 264.288 2.869 1 30 CFEFRN CC(C)=C1Oc2c(ccc3c2C(=O)O[C@H](C)C3)C1=O ZINC000096914625 185129362 /nfs/dbraw/zinc/12/93/62/185129362.db2.gz JEBVCMMFVQCLIM-MRVPVSSYSA-N 0 0 258.273 2.657 1 30 CFEFRN CC(=O)c1sc(N=NC(C)c2cccs2)nc1C ZINC000096937535 185133407 /nfs/dbraw/zinc/13/34/07/185133407.db2.gz DOTYTZRFOVMPLN-VGOFMYFVSA-N 0 0 279.390 2.974 1 30 CFEFRN N#Cc1ccc(N2[C@@H]3CC[C@H]2C[C@@H](O)C3)cc1Cl ZINC000103233217 185818269 /nfs/dbraw/zinc/81/82/69/185818269.db2.gz BHWQQOLNTHEQMF-PJXYFTJBSA-N 0 0 262.740 2.704 1 30 CFEFRN C=C[C@](C)(O)C/C=C/[C@](C)(O)CC[C@H](OC(C)=O)C(=C)C ZINC000195340877 189675095 /nfs/dbraw/zinc/67/50/95/189675095.db2.gz VUYGYGVRRRWIRQ-VISTVZMNSA-N 0 0 296.407 2.909 1 30 CFEFRN O=c1c(O)c(-c2ccccc2)[nH]c(Cl)c1Cl ZINC000100490288 375622967 /nfs/dbraw/zinc/62/29/67/375622967.db2.gz SYISBKVPGRRWDF-MRVPVSSYSA-N 0 0 256.088 2.956 2 30 CFEFRN C#C[C@@](O)(c1ccc(OC)cc1)c1ccccc1F ZINC000000314633 169606072 /nfs/dbraw/zinc/60/60/72/169606072.db2.gz LPPROAMGMNJBJR-MRXNPFEDSA-N 0 0 256.276 2.703 1 30 CFEFRN C=CCn1ncnc1C(O)(c1ccccc1)c1ccccc1 ZINC000005283193 170082310 /nfs/dbraw/zinc/08/23/10/170082310.db2.gz YAYHMKBTHKMQSB-UHFFFAOYSA-N 0 0 291.354 2.748 3 30 CFEFRN COc1ccc(C(=O)O/N=C(/C)c2nccs2)cc1 ZINC000005624684 170121421 /nfs/dbraw/zinc/12/14/21/170121421.db2.gz LZDAJNLKAUTBLD-DHDCSXOGSA-N 0 0 276.317 2.733 1 30 CFEFRN O=C1C=C(Nc2ccccc2)C(=O)c2scnc21 ZINC000005939054 170158757 /nfs/dbraw/zinc/15/87/57/170158757.db2.gz KVUBYEHCNCNNGI-UHFFFAOYSA-N 0 0 256.286 2.518 1 30 CFEFRN Cc1cc(C#N)c2c(c1)Oc1ncccc1C(=O)N2C ZINC000006521862 170209519 /nfs/dbraw/zinc/20/95/19/170209519.db2.gz WVVQRRCTXQZQNC-UHFFFAOYSA-N 0 0 265.272 2.644 1 30 CFEFRN C=CC[C@H]1C=C[C@@H](Oc2ccc(F)cc2C)[C@@H](CO)O1 ZINC000007992632 170312714 /nfs/dbraw/zinc/31/27/14/170312714.db2.gz IVVHRORBQRDJGL-NUEKZKHPSA-N 0 0 278.323 2.774 1 30 CFEFRN CC(C)NC(=S)N/N=C1\CCCCc2ccccc21 ZINC000008774402 170355320 /nfs/dbraw/zinc/35/53/20/170355320.db2.gz BJQBEJYZFPIBCQ-SAPNQHFASA-N 0 0 275.421 2.990 3 30 CFEFRN CO/N=C/c1c(N)ncnc1Nc1ccc(F)c(Cl)c1 ZINC000029044934 171584127 /nfs/dbraw/zinc/58/41/27/171584127.db2.gz LIQFDQDQUXXTBU-BLLMUTORSA-N 0 0 295.705 2.575 1 30 CFEFRN COC[C@@]12CCC(=O)[C@]1(OC)[C@@H]2[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000035049778 171952484 /nfs/dbraw/zinc/95/24/84/171952484.db2.gz VHUOEHUJDLUVTO-UUAJXVIYSA-N 0 0 294.391 2.511 1 30 CFEFRN CCCCCCC=C[N+](=O)[N-][C@@H](COC)[C@H](C)O ZINC000038139574 174133899 /nfs/dbraw/zinc/13/38/99/174133899.db2.gz BCPWSYQGYBTINM-DTCMKFPYSA-N 0 0 258.362 2.829 1 30 CFEFRN C=C1C(=O)C[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3O[C@]3(C)CC[C@H]12 ZINC000040391989 174252202 /nfs/dbraw/zinc/25/22/02/174252202.db2.gz DOPWOEIWAGLSNY-KQXJLNRXSA-N 0 0 262.349 2.637 1 30 CFEFRN C=CCC(=O)NCCc1cccc2ccc(O)cc21 ZINC000040880117 174427743 /nfs/dbraw/zinc/42/77/43/174427743.db2.gz KXFDSFNLNANUGU-UHFFFAOYSA-N 0 0 255.317 2.780 1 30 CFEFRN O=C(/C=C/C1CCC(c2ccc(O)cc2)CC1)NO ZINC000042965836 174929330 /nfs/dbraw/zinc/92/93/30/174929330.db2.gz SHUFNENTPLTSFW-XCVCLJGOSA-N 0 0 261.321 2.728 1 30 CFEFRN CN1CCc2nc(C#Cc3cccc(Cl)c3)ccc2C1=O ZINC000071332507 176125559 /nfs/dbraw/zinc/12/55/59/176125559.db2.gz UUAPOCHYLSFNHQ-UHFFFAOYSA-N 0 0 296.757 2.763 1 30 CFEFRN Cc1nc2c3ccc(C)cc3nc(SCC#N)n2n1 ZINC000071332821 176125846 /nfs/dbraw/zinc/12/58/46/176125846.db2.gz WHBYGLZKPJMFPC-UHFFFAOYSA-N 0 0 269.333 2.510 1 30 CFEFRN O=C(/C=C1/C(=O)Nc2cc(Cl)ccc21)c1cccnc1 ZINC000071335236 176126997 /nfs/dbraw/zinc/12/69/97/176126997.db2.gz VZMWBURMKWVEHU-KPKJPENVSA-N 0 0 284.702 2.953 1 30 CFEFRN CC(=O)/C=C1/C(=O)Nc2cc(OC(F)(F)F)ccc21 ZINC000071341872 176130286 /nfs/dbraw/zinc/13/02/86/176130286.db2.gz MGWOSFBTSQTSCX-RUDMXATFSA-N 0 0 271.194 2.510 1 30 CFEFRN CN(CCC#N)C(=O)c1cn(C(C)(C)C)c2ncccc12 ZINC000072323683 522674124 /nfs/dbraw/zinc/67/41/24/522674124.db2.gz HGLXZMDVFNJVOZ-UHFFFAOYSA-N 0 0 284.363 2.777 2 30 CFEFRN C[C@H]1Cn2c(nc3c2C(=O)C=CC3=O)-c2ccccc21 ZINC000064499184 524999019 /nfs/dbraw/zinc/99/90/19/524999019.db2.gz YHLUHMWSKZVYFI-VIFPVBQESA-N 0 0 264.284 2.602 1 30 CFEFRN Cc1csc2sc(/C=N/NC(N)=S)c(C)c12 ZINC000049784408 526456876 /nfs/dbraw/zinc/45/68/76/526456876.db2.gz DXACLRIJOJFZHW-KGVSQERTSA-N 0 0 269.420 2.747 1 30 CFEFRN O=C(C=CC(=O)N1CCCCC1)NCc1ccccc1 ZINC000064622107 527652688 /nfs/dbraw/zinc/65/26/88/527652688.db2.gz SATOQPLTBREGQB-KTKRTIGZSA-N 0 0 272.348 2.712 1 30 CFEFRN CCCCCCCCn1cnc2c1NC=NC[C@@H]2O ZINC000034633646 581091896 /nfs/dbraw/zinc/09/18/96/581091896.db2.gz AOYMGKKYIWXIHH-LBPRGKRZSA-N 0 0 264.373 2.731 1 30 CFEFRN CN(C)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1 ZINC000095564665 185010256 /nfs/dbraw/zinc/01/02/56/185010256.db2.gz RBGZYLJQZURVFW-NTUHNPAUSA-N 0 0 295.338 2.986 1 30 CFEFRN O=C(NCC1CC1)c1ccc(C#Cc2cccc(F)c2)cn1 ZINC000096933556 185132751 /nfs/dbraw/zinc/13/27/51/185132751.db2.gz LAZCYLXMTPAAES-UHFFFAOYSA-N 0 0 294.329 2.760 1 30 CFEFRN Cc1nn(-c2cccc(Br)c2)cc1C#N ZINC000096938399 185133263 /nfs/dbraw/zinc/13/32/63/185133263.db2.gz SSZIBWVSIMHGCU-UHFFFAOYSA-N 0 0 262.110 2.815 1 30 CFEFRN C=CCSc1nc(O)c(CC)c(=O)n1[C@@H](C)CC ZINC000100560275 185720439 /nfs/dbraw/zinc/72/04/39/185720439.db2.gz SQYPMYMVOLHRPV-VIFPVBQESA-N 0 0 268.382 2.760 3 30 CFEFRN Cc1nc(Cl)cc(/N=C2/c3ccccc3NC2=O)n1 ZINC000103168352 185813024 /nfs/dbraw/zinc/81/30/24/185813024.db2.gz NXOASHZMJBCCBI-UHFFFAOYSA-N 0 0 272.695 2.511 1 30 CFEFRN CNC(=O)/C(=N/OC)c1ccccc1CCc1ccccc1 ZINC000103198000 185815896 /nfs/dbraw/zinc/81/58/96/185815896.db2.gz OGBUUQQQQIQZAR-LVZFUZTISA-N 0 0 296.370 2.568 1 30 CFEFRN COc1ccc(/C=N/Cc2cccnc2)cc1OC ZINC000103286296 185826677 /nfs/dbraw/zinc/82/66/77/185826677.db2.gz UQEMKBSJFXHQAC-RQZCQDPDSA-N 0 0 256.305 2.718 1 30 CFEFRN O=C1Nc2ccccc2/C1=N/N=C/c1ccc(F)cc1 ZINC000000041662 169514790 /nfs/dbraw/zinc/51/47/90/169514790.db2.gz AETJSFRMENDYGC-RQZCQDPDSA-N 0 0 267.263 2.601 1 30 CFEFRN COc1ccccc1-c1cc(SC)c(C#N)c(=O)o1 ZINC000000481624 169652848 /nfs/dbraw/zinc/65/28/48/169652848.db2.gz OUQLNLLIMKLHQP-UHFFFAOYSA-N 0 0 273.313 2.909 3 30 CFEFRN C=C(Oc1c(F)c(F)c(F)c(F)c1F)C(C)=O ZINC000205425698 382773593 /nfs/dbraw/zinc/77/35/93/382773593.db2.gz WCNKYRHERGHOCS-UHFFFAOYSA-N 0 0 252.138 2.864 2 30 CFEFRN CCOc1[nH]c(/N=C/c2ccc(OC)cc2)c(C#N)c1C#N ZINC000000550885 169666777 /nfs/dbraw/zinc/66/67/77/169666777.db2.gz DCACFJMEAJPCRB-VXLYETTFSA-N 0 0 294.314 2.916 1 30 CFEFRN C=CCn1c(=N)scc1-c1ccc([N+](=O)[O-])cc1 ZINC000005601141 170118179 /nfs/dbraw/zinc/11/81/79/170118179.db2.gz XCCTZRDOSVDXGM-UHFFFAOYSA-N 0 0 261.306 2.790 1 30 CFEFRN CCOC(=O)C1=C(C)NC(C=Nc2ccccc2)C1=O ZINC000013455637 170551273 /nfs/dbraw/zinc/55/12/73/170551273.db2.gz NNZAAVIYYYNWKW-CXUHLZMHSA-N 0 0 272.304 2.956 1 30 CFEFRN CCNc1nc(C#N)nc2c1ncn2-c1cccc(Cl)c1 ZINC000036380041 172627284 /nfs/dbraw/zinc/62/72/84/172627284.db2.gz QSYRDCRYYKJTBY-UHFFFAOYSA-N 0 0 298.737 2.772 1 30 CFEFRN C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@H]1c3ccccc3C[C@H]12 ZINC000038142255 174134350 /nfs/dbraw/zinc/13/43/50/174134350.db2.gz KKWINQJKDMZVSM-UEABVUSTSA-N 0 0 294.350 2.817 3 30 CFEFRN O=c1c(/C=N/c2cccnc2)coc2ccccc21 ZINC000040413612 174254882 /nfs/dbraw/zinc/25/48/82/174254882.db2.gz KGBGWKFCILKOMG-CAOOACKPSA-N 0 0 250.257 2.939 1 30 CFEFRN COC[C@@]12CCC(=O)[C@]1(OC)[C@H]2[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000040568136 174337960 /nfs/dbraw/zinc/33/79/60/174337960.db2.gz VHUOEHUJDLUVTO-HMDCTGQHSA-N 0 0 294.391 2.511 1 30 CFEFRN CN(C)c1ccc(OCCCCCCC(=O)NO)cc1 ZINC000040617188 174353995 /nfs/dbraw/zinc/35/39/95/174353995.db2.gz UVUVYSYWSTVIBF-UHFFFAOYSA-N 0 0 280.368 2.587 1 30 in-vivo CFEFRN CC(/C=C/C(=O)NO)=C\[C@]1(C)Cc2cc(F)ccc2C1=O ZINC000040754032 174396520 /nfs/dbraw/zinc/39/65/20/174396520.db2.gz OQUFPIMBJMTSBH-WJYZVKJBSA-N 0 0 289.306 2.579 1 30 CFEFRN Cc1cccc(C#CC[S@](=O)c2ccccc2)n1 ZINC000040764187 174397161 /nfs/dbraw/zinc/39/71/61/174397161.db2.gz IXBVIJYDMXBSFT-GOSISDBHSA-N 0 0 255.342 2.549 1 30 CFEFRN O=C(CS)Nc1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000040943187 174437897 /nfs/dbraw/zinc/43/78/97/174437897.db2.gz JALQHWDJULITDF-UHFFFAOYSA-N 0 0 267.741 2.598 1 30 CFEFRN CCCCCCCN1CCc2c1n1ncnc1nc2C ZINC000044005938 175138116 /nfs/dbraw/zinc/13/81/16/175138116.db2.gz WNBJXKIOPGEPQN-UHFFFAOYSA-N 0 0 273.384 2.766 1 30 CFEFRN CC(C)O[C@@H]1C2=C(OC1(C)C)c1ccccc1C(=O)C2=O ZINC000045291784 175354476 /nfs/dbraw/zinc/35/44/76/175354476.db2.gz DAWQESFNBIZODU-MRXNPFEDSA-N 0 0 286.327 2.766 1 30 CFEFRN CC(C)O[C@H]1C2=C(OC1(C)C)c1ccccc1C(=O)C2=O ZINC000045291787 175354661 /nfs/dbraw/zinc/35/46/61/175354661.db2.gz DAWQESFNBIZODU-INIZCTEOSA-N 0 0 286.327 2.766 1 30 CFEFRN O=C1C=C(c2ccccc2)C(=O)c2cccc(O)c21 ZINC000071330642 176124462 /nfs/dbraw/zinc/12/44/62/176124462.db2.gz LKPNTMRUGRFRCU-UHFFFAOYSA-N 0 0 250.253 2.855 1 30 CFEFRN O=C1c2c(cc(O)cc2O)O/C1=C\c1ccc(F)cc1 ZINC000072106253 176316368 /nfs/dbraw/zinc/31/63/68/176316368.db2.gz AVESZKUTVADLAH-ACAGNQJTSA-N 0 0 272.231 2.853 1 30 CFEFRN C=C1[C@H]2[C@H](CO)C[C@](C=O)([C@@H]2OC)[C@]1(C)C1CCCCC1 ZINC000085546573 560070625 /nfs/dbraw/zinc/07/06/25/560070625.db2.gz XMCPNCDFYSBNAT-JFMONLCZSA-N 0 0 292.419 2.972 1 30 biogenic,in-vitro CFEFRN CC/C=C\C#CC(=O)c1ccc(/C=C\C(=O)OC)o1 ZINC000014884849 571726954 /nfs/dbraw/zinc/72/69/54/571726954.db2.gz NQZCQIDFBYCBAU-JXWPTCDWSA-N 0 0 258.273 2.618 1 30 endogenous,in-man CFEFRN C[C@H](O)COc1ccc(/C(=N\O)c2ccccc2)cc1 ZINC000100449083 230391927 /nfs/dbraw/zinc/39/19/27/230391927.db2.gz GWJCMENABTYWFJ-ICDILTBESA-N 0 0 271.316 2.673 1 30 CFEFRN COc1nc2[nH]cc(C#N)c2c(-c2ccc(F)cc2C)n1 ZINC000095577861 185011572 /nfs/dbraw/zinc/01/15/72/185011572.db2.gz YBJXTNRJKAAAAM-UHFFFAOYSA-N 0 0 282.278 2.953 1 30 CFEFRN C=CN1C(C)=C(C(C)=O)NN1c1cccc(Cl)c1 ZINC000103297156 185827583 /nfs/dbraw/zinc/82/75/83/185827583.db2.gz NEPRYTCQMHVGID-UHFFFAOYSA-N 0 0 263.728 2.846 1 30 CFEFRN CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=C/C1=N/O ZINC000169299264 188656192 /nfs/dbraw/zinc/65/61/92/188656192.db2.gz DZFUMKYXWIWTMJ-QLGUBNEGSA-N 0 0 261.321 2.681 1 30 CFEFRN C=C[C@](C)(O)C/C=C/[C@@](C)(O)CC[C@@H](OC(C)=O)C(=C)C ZINC000169369703 188661102 /nfs/dbraw/zinc/66/11/02/188661102.db2.gz VUYGYGVRRRWIRQ-WMNGZJALSA-N 0 0 296.407 2.909 1 30 CFEFRN O=C1CCC(=O)C1=NNc1cc(Cl)cc(Cl)c1 ZINC000001616631 169725930 /nfs/dbraw/zinc/72/59/30/169725930.db2.gz KIDUPSDJKOMSBX-UHFFFAOYSA-N 0 0 271.103 2.693 1 30 CFEFRN COc1ccc(C)cc1NC(=S)N/N=C/c1ccco1 ZINC000006522277 170209524 /nfs/dbraw/zinc/20/95/24/170209524.db2.gz PIBRNLZLSMHZDL-OQLLNIDSSA-N 0 0 289.360 2.917 1 30 CFEFRN NC(N)=NC(=O)c1cc2c(cccc2-c2ccccc2)s1 ZINC000028525597 171561716 /nfs/dbraw/zinc/56/17/16/171561716.db2.gz IPMKSPCWUMRCJH-UHFFFAOYSA-N 0 0 295.367 2.982 1 30 CFEFRN COc1cc(C#N)cc(-c2ncc3ccc(C)nc3n2)c1 ZINC000028826512 171576795 /nfs/dbraw/zinc/57/67/95/171576795.db2.gz NGRPBCOEAPBKCI-UHFFFAOYSA-N 0 0 276.299 2.881 1 30 in-vitro CFEFRN Cc1cnn(-c2cc(N=NCc3cccc(F)c3)ncn2)c1 ZINC000033391752 171789050 /nfs/dbraw/zinc/78/90/50/171789050.db2.gz VWLPOCUOHYVJMV-UWVJOHFNSA-N 0 0 296.309 2.556 1 30 CFEFRN Fc1ccc(/C=N\NC(=S)Nc2cccnc2)cc1F ZINC000033409823 171790431 /nfs/dbraw/zinc/79/04/31/171790431.db2.gz WMYYGBAHVNKYPJ-IDUWFGFVSA-N 0 0 292.314 2.680 1 30 CFEFRN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=CN43)[C@@H]1CCC2=O ZINC000034418649 171839410 /nfs/dbraw/zinc/83/94/10/171839410.db2.gz BRDLKGWMXQKJCH-FZBSHPCOSA-N 0 0 273.376 2.701 1 30 CFEFRN C=CCOC1=CS(=O)(=O)O[C@]1(CC)Cc1ccccc1 ZINC000040380777 174250619 /nfs/dbraw/zinc/25/06/19/174250619.db2.gz VWBAFEOBSUKKIM-OAHLLOKOSA-N 0 0 294.372 2.782 1 30 CFEFRN CCN(CC)c1ccc2c(C#N)c(C(C)=O)c(=O)oc2c1 ZINC000040762635 174397386 /nfs/dbraw/zinc/39/73/86/174397386.db2.gz KSRBRVUTCWORHX-UHFFFAOYSA-N 0 0 284.315 2.713 1 30 CFEFRN COC(=O)[C@H]1C(=O)C=C(Nc2ccccc2F)C[C@H]1C ZINC000040875281 174427455 /nfs/dbraw/zinc/42/74/55/174427455.db2.gz WRKJKIRWSKDRAH-YMTOWFKASA-N 0 0 277.295 2.520 1 30 CFEFRN CCCCCCCCO[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000043274155 174996585 /nfs/dbraw/zinc/99/65/85/174996585.db2.gz UOJBHVKQUQDVCF-CQSZACIVSA-O 0 0 274.425 2.913 1 30 CFEFRN O=C1c2c(cccc2O)O/C1=C\c1cccc(O)c1 ZINC000072106389 176316361 /nfs/dbraw/zinc/31/63/61/176316361.db2.gz QBZGCIDEBAZFBJ-JYRVWZFOSA-N 0 0 254.241 2.714 1 30 CFEFRN CCCCCCCCCC(=O)CC(=O)NCC(=O)OCC ZINC000072108486 176317201 /nfs/dbraw/zinc/31/72/01/176317201.db2.gz XIHOIGVOPPMEJL-UHFFFAOYSA-N 0 0 299.411 2.766 1 30 CFEFRN CC1=C(C(=O)c2ccccc2)[C@@H](c2ccco2)NC(=O)N1 ZINC000076235713 176962450 /nfs/dbraw/zinc/96/24/50/176962450.db2.gz SDMGWPXSYAGIKK-CQSZACIVSA-N 0 0 282.299 2.790 1 30 CFEFRN Cn1c2ccccc2s/c1=N\N=C\c1ccccn1 ZINC000012488513 326833203 /nfs/dbraw/zinc/83/32/03/326833203.db2.gz UXZPTGQYQYBVQO-CDEAFOTRSA-N 0 0 268.345 2.570 3 30 CFEFRN COc1ccc(C2=CN3CCCC[C@@H]3CC2=O)cc1OC ZINC000061948178 523872995 /nfs/dbraw/zinc/87/29/95/523872995.db2.gz JBWORHPMUARFFO-CYBMUJFWSA-N 0 0 287.359 2.872 3 30 CFEFRN CC(C)=C1C[C@@H]2O[C@@]2(C)CC[C@@H]2O[C@@]2(C)CC1=O ZINC000103534851 560050751 /nfs/dbraw/zinc/05/07/51/560050751.db2.gz GTHJHHZMCSHKDZ-AJNGGQMLSA-N 0 0 250.338 2.781 1 30 biogenic,in-vitro CFEFRN Cn1c(C#N)ccc1-c1ccc2[nH]c(=O)n(C3CCC3)c2c1 ZINC000028462874 581098789 /nfs/dbraw/zinc/09/87/89/581098789.db2.gz LIAVQRJQZCBEDX-UHFFFAOYSA-N 0 0 292.342 2.932 1 30 CFEFRN N#Cc1cccc(NCCNc2cccc(C#N)c2)c1 ZINC000082152351 177924660 /nfs/dbraw/zinc/92/46/60/177924660.db2.gz BLLKILRYBGOPIT-UHFFFAOYSA-N 0 0 262.316 2.954 1 30 CFEFRN C=CCn1ccc2c1ncnc2Oc1ccc(N)cc1 ZINC000095554986 185008426 /nfs/dbraw/zinc/00/84/26/185008426.db2.gz GLMDEQCXVXFALP-UHFFFAOYSA-N 0 0 266.304 2.992 1 30 CFEFRN N#Cc1cc(-c2ccccc2)n(-c2ccccn2)c1N ZINC000095559556 185009748 /nfs/dbraw/zinc/00/97/48/185009748.db2.gz ARPIBFCWPPMIOH-UHFFFAOYSA-N 0 0 260.300 2.993 1 30 CFEFRN CC1(C)OC(C)(C)C(=CNc2ccc(O)cc2)C1=O ZINC000101603714 185749176 /nfs/dbraw/zinc/74/91/76/185749176.db2.gz PHYZOYSUFDHXBR-XFXZXTDPSA-N 0 0 261.321 2.845 1 30 CFEFRN C=C1COC(=O)[C@]12C[C@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2OC(C)=O ZINC000033833430 290850157 /nfs/dbraw/zinc/85/01/57/290850157.db2.gz ZZZDGYZKGIPSPD-MGNHCAFKSA-N 0 0 292.375 2.864 1 30 biogenic,in-vitro CFEFRN C/C(=N/NC(=S)N1[C@H](C)CCC[C@H]1C)c1ccccn1 ZINC000169314803 188656940 /nfs/dbraw/zinc/65/69/40/188656940.db2.gz WBNRNMIBXVWHGB-HBGZKMQYSA-N 0 0 290.436 2.943 1 30 CFEFRN CNc1oc(-c2cccc3cnccc32)nc1C#N ZINC000169345925 188660381 /nfs/dbraw/zinc/66/03/81/188660381.db2.gz ITFUMRXQFMUYKF-UHFFFAOYSA-N 0 0 250.261 2.803 1 30 CFEFRN CC[NH+](CC)CCS/C(=N\[O-])C(=O)c1ccccc1 ZINC000040828732 184550234 /nfs/dbraw/zinc/55/02/34/184550234.db2.gz IFHYNZRPBHQGGH-PFONDFGASA-N 0 0 280.393 2.732 1 30 CFEFRN Cc1cccc(C=NN2C(=S)N=NC2c2ccncc2)c1 ZINC000001250422 169692834 /nfs/dbraw/zinc/69/28/34/169692834.db2.gz QCNYOBBFQKLOCI-YVLHZVERSA-N 0 0 295.371 2.819 1 30 CFEFRN COc1cc(C)cc2c1C(=O)C(Br)=CC2=O ZINC000001637809 169730706 /nfs/dbraw/zinc/73/07/06/169730706.db2.gz HFDAFGDBMLSVEX-UHFFFAOYSA-N 0 0 281.105 2.661 1 30 CFEFRN N#Cc1cnc(N2CCCCC2)cc1C(F)(F)F ZINC000028950635 134753623 /nfs/dbraw/zinc/75/36/23/134753623.db2.gz PYMUVKDQQYJFHK-UHFFFAOYSA-N 0 0 255.243 2.962 1 30 CFEFRN Cc1cccc(NN=Cc2ccc(O)c(O)c2O)c1 ZINC000005445584 170099727 /nfs/dbraw/zinc/09/97/27/170099727.db2.gz AQSOZKVNPGTRAZ-OVCLIPMQSA-N 0 0 258.277 2.558 1 30 CFEFRN CC(C)=C[C@]1(C)/C(=N\O)[C@@](C)(CC(C)C)C(=O)N1O ZINC000005497097 170104801 /nfs/dbraw/zinc/10/48/01/170104801.db2.gz RHQKMXIYPDCIJI-BVFUPINUSA-N 0 0 268.357 2.825 1 30 CFEFRN N#Cc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1 ZINC000005954541 170162005 /nfs/dbraw/zinc/16/20/05/170162005.db2.gz XSMHUOPJTRSUAE-XVNBXDOJSA-N 0 0 265.268 2.866 1 30 CFEFRN O=C1N=C(NN=Cc2ccccc2)C2(CCCCC2)O1 ZINC000006514355 170209071 /nfs/dbraw/zinc/20/90/71/170209071.db2.gz LOLBKOWYYPSLTE-LFIBNONCSA-N 0 0 271.320 2.862 1 30 CFEFRN C=CC[C@@H]1C=C[C@@H](Oc2ccc(F)cc2C)[C@@H](CO)O1 ZINC000007992634 170312824 /nfs/dbraw/zinc/31/28/24/170312824.db2.gz IVVHRORBQRDJGL-FVQBIDKESA-N 0 0 278.323 2.774 1 30 CFEFRN N#Cc1c(-c2ccc(-c3ccccc3)cc2)no[n+]1[O-] ZINC000013831335 170602119 /nfs/dbraw/zinc/60/21/19/170602119.db2.gz OSZHVWPNDPSKPW-UHFFFAOYSA-N 0 0 263.256 2.514 1 30 CFEFRN N#C[C@H]1CN1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000027559908 171521765 /nfs/dbraw/zinc/52/17/65/171521765.db2.gz REYPEOWSVFWBNP-CIFJEQONSA-N 0 0 256.092 2.733 1 30 CFEFRN C=C(C(=O)c1ccccc1)n1cc(Cl)ccc1=O ZINC000029253997 171592071 /nfs/dbraw/zinc/59/20/71/171592071.db2.gz CWSXHXAYTMWYFM-UHFFFAOYSA-N 0 0 259.692 2.855 1 30 CFEFRN C#CCN1CC(c2ccccc2)(c2ccccc2)NC1=O ZINC000040585209 174345748 /nfs/dbraw/zinc/34/57/48/174345748.db2.gz YOZOYTTXAGJANI-UHFFFAOYSA-N 0 0 276.339 2.589 1 30 CFEFRN NC(=S)N/N=C(\c1ccc(F)cc1)c1ccccc1F ZINC000045369871 175363730 /nfs/dbraw/zinc/36/37/30/175363730.db2.gz RZBHCOGGSKQEEW-QGOAFFKASA-N 0 0 291.326 2.550 1 30 CFEFRN CN1CCc2nc(C#Cc3ccccc3Cl)ccc2C1=O ZINC000071340651 176130571 /nfs/dbraw/zinc/13/05/71/176130571.db2.gz MKOHNZFXFNTIQA-UHFFFAOYSA-N 0 0 296.757 2.763 1 30 CFEFRN CCOc1cccc(-c2nc(CN(C)CC#N)co2)c1 ZINC000072181412 176335288 /nfs/dbraw/zinc/33/52/88/176335288.db2.gz RIKSFLAXYXKRTN-UHFFFAOYSA-N 0 0 271.320 2.696 1 30 CFEFRN Cc1cc(C)nc(NC(=O)c2cc(F)cc(C#N)c2)c1 ZINC000058581394 524585843 /nfs/dbraw/zinc/58/58/43/524585843.db2.gz WDPPALWWSCPNOJ-UHFFFAOYSA-N 0 0 269.279 2.962 1 30 CFEFRN C=C1[C@H](C)CC[C@]2(C)C[C@]3(O)OC(=O)[C@@H](C)[C@@H]3C[C@H]12 ZINC000085644640 560067336 /nfs/dbraw/zinc/06/73/36/560067336.db2.gz WKOWPSNZNSWJGS-AUSPFATMSA-N 0 0 264.365 2.887 1 30 biogenic,in-vitro CFEFRN COc1cc(=O)c2c(O)cc(C)oc-2c1C[C@H]1OC1(C)C ZINC000015273910 560230081 /nfs/dbraw/zinc/23/00/81/560230081.db2.gz TYPTVMRZTYOAKK-CYBMUJFWSA-N 0 0 290.315 2.536 1 30 biogenic,in-vitro CFEFRN Cc1cc(/C(CSc2ccccc2)=N/O)n(C)n1 ZINC000095572290 185010137 /nfs/dbraw/zinc/01/01/37/185010137.db2.gz YRCKUMULPLYMRI-NTCAYCPXSA-N 0 0 261.350 2.699 1 30 CFEFRN C=C(C)[C@@H]1CC[C@H](C)[C@@]12C=C(C(C)(C)O)C(=O)O2 ZINC000095586464 185012289 /nfs/dbraw/zinc/01/22/89/185012289.db2.gz PULYPMUFWFJDDV-PGUXBMHVSA-N 0 0 250.338 2.602 1 30 CFEFRN C=C1CCC[C@]2(C)C[C@]3(O)OC(=O)[C@@H](C)[C@@H]3C[C@H]12 ZINC000085644639 290850163 /nfs/dbraw/zinc/85/01/63/290850163.db2.gz BJADPRFVRTVQCA-OEMOEHNSSA-N 0 0 250.338 2.641 1 30 biogenic,in-vitro CFEFRN C[C@]12CC=C3[C@@H](CCC4=CC(=O)CCN43)[C@H]1CCC2=O ZINC000169373650 188661364 /nfs/dbraw/zinc/66/13/64/188661364.db2.gz RGWYPOLINDNTEZ-VBQJREDUSA-N 0 0 271.360 2.828 1 30 CFEFRN COc1ccc(NC(C)=O)cc1N[C@@H](C)CCC#N ZINC000086862408 374805977 /nfs/dbraw/zinc/80/59/77/374805977.db2.gz LJCNCGZXJGHHIE-JTQLQIEISA-N 0 0 261.325 2.758 2 30 CFEFRN CCCCCC#C[C@@]1(S)C=CC=C[C@]1(O)OC(C)=O ZINC000205487852 397616278 /nfs/dbraw/zinc/61/62/78/397616278.db2.gz LCHKJCITMQVZIL-CABCVRRESA-N 0 0 280.389 2.616 2 30 CFEFRN Cn1c(N)c(C#N)c2c(c1=S)CSC(C)(C)C2 ZINC000004337850 169959334 /nfs/dbraw/zinc/95/93/34/169959334.db2.gz YOGCRYZUGXIUQY-UHFFFAOYSA-N 0 0 265.407 2.776 3 30 CFEFRN CC(C)=CC(O)=CC(=O)C(=O)Nc1ccc(C)c(C)c1 ZINC000005504070 170105487 /nfs/dbraw/zinc/10/54/87/170105487.db2.gz WYVIJOOARWFZMR-UHFFFAOYSA-N 0 0 273.332 2.736 1 30 CFEFRN CCC1=C(C(C)=O)[C@@H]2CCCCC[C@@H](C(=O)OC)[C@@H]2C1=O ZINC000005781510 170139960 /nfs/dbraw/zinc/13/99/60/170139960.db2.gz RXEOEUAEXSBWND-GZBFAFLISA-N 0 0 292.375 2.850 1 30 CFEFRN CCON/C=N/c1cc(OCC)ccc1OCC ZINC000005863233 170148316 /nfs/dbraw/zinc/14/83/16/170148316.db2.gz QTDDBJOEPUBOII-UHFFFAOYSA-N 0 0 252.314 2.685 1 30 CFEFRN O=C1C=C(Nc2ccc(F)cc2)C(=O)c2scnc21 ZINC000006535923 170211296 /nfs/dbraw/zinc/21/12/96/170211296.db2.gz PLFAKRRZUUVGHJ-UHFFFAOYSA-N 0 0 274.276 2.657 1 30 CFEFRN CC(=O)Nc1cccc(C#Cc2csc(C)n2)c1 ZINC000013680890 170577152 /nfs/dbraw/zinc/57/71/52/170577152.db2.gz TUUJENJRJNDIPB-UHFFFAOYSA-N 0 0 256.330 2.810 1 30 CFEFRN S=C(N/N=C/c1cccs1)N1CCCCCC1 ZINC000026641473 171494672 /nfs/dbraw/zinc/49/46/72/171494672.db2.gz UQFARKZHVGBFHG-JLHYYAGUSA-N 0 0 267.423 2.833 1 30 CFEFRN C=CCCNC(=O)c1ccc(-c2ccc(O)c(O)c2)o1 ZINC000040392923 174252269 /nfs/dbraw/zinc/25/22/69/174252269.db2.gz UFNOUNZPASMZEM-UHFFFAOYSA-N 0 0 273.288 2.664 1 30 CFEFRN C#CCC#CCN/N=C/Cc1ccc(C(F)(F)F)cc1 ZINC000040835478 174418328 /nfs/dbraw/zinc/41/83/28/174418328.db2.gz YANHHYNNRRITKS-UDWIEESQSA-N 0 0 278.277 2.850 1 30 CFEFRN CC(CSc1ccccc1)=NNC1=NC(=O)[C@H](C)S1 ZINC000045314920 175357531 /nfs/dbraw/zinc/35/75/31/175357531.db2.gz YQYRWEHNKZZNOL-QNKACBJSSA-N 0 0 293.417 2.762 1 30 CFEFRN N#Cc1ccc(Cn2cncn2)cc1-c1ccccc1 ZINC000045348233 175361865 /nfs/dbraw/zinc/36/18/65/175361865.db2.gz JSQWVWNJWKGVBK-UHFFFAOYSA-N 0 0 260.300 2.865 1 30 CFEFRN Fc1cccc(F)c1/C=N\NC(=S)Nc1cccnc1 ZINC000006507958 326818738 /nfs/dbraw/zinc/81/87/38/326818738.db2.gz YPKXLZGTGYNKFC-IUXPMGMMSA-N 0 0 292.314 2.680 1 30 CFEFRN C=C(OCC(F)(F)[C@@H](F)C(F)(F)F)C(C)=O ZINC000086861348 327159215 /nfs/dbraw/zinc/15/92/15/327159215.db2.gz GVXCWIOFPKSNTF-ZCFIWIBFSA-N 0 0 250.138 2.641 2 30 CFEFRN C=C1CC[C@@H]([C@@H](C)CO)[C@]2(C)C[C@@H](C)[C@@H](O)C[C@@H]12 ZINC000095910607 560058568 /nfs/dbraw/zinc/05/85/68/560058568.db2.gz IMUZKTRACKKXEW-NMHRLERGSA-N 0 0 252.398 2.994 1 30 biogenic,in-vitro CFEFRN Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)cc(=O)[nH]1 ZINC000095583921 185013154 /nfs/dbraw/zinc/01/31/54/185013154.db2.gz YJHOJQVYSVHZOQ-UHFFFAOYSA-N 0 0 283.331 2.652 1 30 CFEFRN O=C1C=C([C@H](O)c2ccc(F)cc2)C(=O)c2ccccc21 ZINC000095589559 185013802 /nfs/dbraw/zinc/01/38/02/185013802.db2.gz SMVJIDWQLMFVTE-MRXNPFEDSA-N 0 0 282.270 2.865 1 30 CFEFRN O=c1[nH]c2ccccc2cc1/C=N/c1ccccc1O ZINC000095597362 185015550 /nfs/dbraw/zinc/01/55/50/185015550.db2.gz CTUKNFRGNGQQHH-LICLKQGHSA-N 0 0 264.284 2.984 1 30 CFEFRN CCOP(=O)(CC(=O)Nc1cccc(C#N)c1)OCC ZINC000096907978 185127881 /nfs/dbraw/zinc/12/78/81/185127881.db2.gz DYDMJABHUQMBMQ-UHFFFAOYSA-N 0 0 296.263 2.763 1 30 CFEFRN CCNc1nc(Cl)nc(NC2(C#N)CCCCC2)n1 ZINC000096924120 185131322 /nfs/dbraw/zinc/13/13/22/185131322.db2.gz XPUXERKKMTWDJF-UHFFFAOYSA-N 0 0 280.763 2.595 1 30 CFEFRN CCOC(=O)c1oc2c(c1C)c(OC)cc(OC)c2C#N ZINC000096933643 185132876 /nfs/dbraw/zinc/13/28/76/185132876.db2.gz SQDRTPBZHLHOJR-UHFFFAOYSA-N 0 0 289.287 2.807 1 30 CFEFRN Cc1nn(-c2ccccc2Br)cc1C#N ZINC000096938397 185133175 /nfs/dbraw/zinc/13/31/75/185133175.db2.gz JLFCINKXAPMBMK-UHFFFAOYSA-N 0 0 262.110 2.815 1 30 CFEFRN N#C[C@H]1SC2=C(S[C@H]1C#N)C(=O)c1ccccc1C2=O ZINC000035954007 346322141 /nfs/dbraw/zinc/32/21/41/346322141.db2.gz CEPFNUJADGSEQU-AOOOYVTPSA-N 0 0 298.348 2.542 2 30 CFEFRN C/C(=N/NC(=S)N1C[C@H](C)C[C@H](C)C1)c1ccccn1 ZINC000169314805 188656878 /nfs/dbraw/zinc/65/68/78/188656878.db2.gz BZHYKPQGUQXSMI-MQRIWECNSA-N 0 0 290.436 2.658 1 30 CFEFRN CCC[C@@H](OC[n+]1ccn(C)c1/C=N/[O-])c1ccccc1 ZINC000005649398 170124254 /nfs/dbraw/zinc/12/42/54/170124254.db2.gz HZCMLCNANVNZGJ-OAHLLOKOSA-O 0 0 288.371 2.636 1 30 CFEFRN Oc1ccc2[nH]cc(CN=Nc3ccccn3)c2c1 ZINC000013741846 170586139 /nfs/dbraw/zinc/58/61/39/170586139.db2.gz PLHBACYCGNGCBW-RQZCQDPDSA-N 0 0 252.277 2.715 1 30 CFEFRN N#CCOn1c2cc([N+](=O)[O-])ccc2nc1-c1ccccc1 ZINC000028957105 171581296 /nfs/dbraw/zinc/58/12/96/171581296.db2.gz UBRUIXBVSRWAQH-UHFFFAOYSA-N 0 0 294.270 2.564 1 30 CFEFRN COc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1 ZINC000034852254 171889492 /nfs/dbraw/zinc/88/94/92/171889492.db2.gz WKQPXLKFQLGQSM-NYYWCZLTSA-N 0 0 269.300 2.881 1 30 CFEFRN C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@H]1c3ccccc3C[C@@H]12 ZINC000038142256 174134728 /nfs/dbraw/zinc/13/47/28/174134728.db2.gz KKWINQJKDMZVSM-FJXLLPKBSA-N 0 0 294.350 2.817 3 30 CFEFRN Cc1cccc2c1C(=O)N(c1ccc(C#N)cc1)C2=O ZINC000039046719 174161915 /nfs/dbraw/zinc/16/19/15/174161915.db2.gz MVYDBJXCIFMINH-UHFFFAOYSA-N 0 0 262.268 2.667 1 30 in-vivo CFEFRN CC(/C=C/C(=O)NO)=C\[C@@]1(C)Cc2cc(F)ccc2C1=O ZINC000040754034 174395995 /nfs/dbraw/zinc/39/59/95/174395995.db2.gz OQUFPIMBJMTSBH-ORXKMZIUSA-N 0 0 289.306 2.579 1 30 CFEFRN C=CCOc1ccc(Cc2cnc(N)nc2N)cc1CCC ZINC000045334469 175360706 /nfs/dbraw/zinc/36/07/06/175360706.db2.gz DMYRGYZOUQMEOA-UHFFFAOYSA-N 0 0 298.390 2.749 1 30 CFEFRN N#Cc1ccc(-c2cccc(O)c2)cc1Cn1cncn1 ZINC000045337870 175360807 /nfs/dbraw/zinc/36/08/07/175360807.db2.gz XJYQMNXOOVUVFD-UHFFFAOYSA-N 0 0 276.299 2.571 1 30 CFEFRN Cc1ccc2c(c1)/C(=C\C(=O)c1cccnc1)C(=O)N2 ZINC000071341455 176130265 /nfs/dbraw/zinc/13/02/65/176130265.db2.gz QQGMUASZKCJWCC-MDWZMJQESA-N 0 0 264.284 2.608 1 30 CFEFRN CCN1C(=O)N[C@H](c2cccs2)C(C(C)=O)=C1C ZINC000072138503 176322723 /nfs/dbraw/zinc/32/27/23/176322723.db2.gz DLFIRNWWFGFKSS-GFCCVEGCSA-N 0 0 264.350 2.697 1 30 CFEFRN O=C1C(=O)C2=C(O[C@H]3C=CC[C@H]3C2)c2ccccc21 ZINC000072172219 176333204 /nfs/dbraw/zinc/33/32/04/176333204.db2.gz VVZXRGGHERJSFG-ZANVPECISA-N 0 0 252.269 2.528 1 30 CFEFRN C#CCNCc1coc(-c2ccc(Br)cc2)n1 ZINC000072185180 176335868 /nfs/dbraw/zinc/33/58/68/176335868.db2.gz FCCOYJVKUSWNJD-UHFFFAOYSA-N 0 0 291.148 2.827 1 30 CFEFRN C=CCNC(=O)c1cn(C(C)(C)C)c2ncccc12 ZINC000072323121 176369162 /nfs/dbraw/zinc/36/91/62/176369162.db2.gz QLBPYDOMXRBSFW-UHFFFAOYSA-N 0 0 257.337 2.707 2 30 CFEFRN COc1ccccc1/C=C/C[C@@]1(O)C=CC(=O)CC1 ZINC000049110122 524320371 /nfs/dbraw/zinc/32/03/71/524320371.db2.gz WJIWNOUBPSGZMZ-MQDFFIGUSA-N 0 0 258.317 2.749 1 30 biogenic,in-vitro CFEFRN Cc1ccc(NNC=C2C(=O)c3ccccc3C2=O)cc1 ZINC000049112156 525293635 /nfs/dbraw/zinc/29/36/35/525293635.db2.gz MBHWFOMKNGQZCF-UHFFFAOYSA-N 0 0 278.311 2.875 1 30 CFEFRN C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C(=O)OC)=C/C[C@H]12 ZINC000000898667 560179230 /nfs/dbraw/zinc/17/92/30/560179230.db2.gz OXZSJXCNOUZXAQ-SOVPUBKQSA-N 0 0 276.332 2.704 1 30 in-vitro CFEFRN C=C[C@@H](O)C#CC#C/C=C/C=C/[C@H](O)CCCCC ZINC000015269789 571739077 /nfs/dbraw/zinc/73/90/77/571739077.db2.gz ADJNQGJVAJRCCO-GFJYVXEWSA-N 0 0 258.361 2.594 1 30 endogenous,in-man CFEFRN C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@H]1CCC2=O)C(=O)C(=O)C=C4 ZINC000261498055 571862677 /nfs/dbraw/zinc/86/26/77/571862677.db2.gz REMSDZFYMQQJFD-JCTQEILZSA-N 0 0 284.355 2.796 1 30 endogenous,in-man CFEFRN CCO/N=C1\C=C(C#Cc2ccccn2)CC[C@@H]1F ZINC000095552811 185008137 /nfs/dbraw/zinc/00/81/37/185008137.db2.gz OXITTWFVOBVMDI-ZWPWWNDZSA-N 0 0 258.296 2.884 1 30 CFEFRN Cn1c2c(c3ccc(C#N)cc3c1=O)C(=O)c1ccccc1-2 ZINC000095585290 185011813 /nfs/dbraw/zinc/01/18/13/185011813.db2.gz FIBRUEBKKSAEJL-UHFFFAOYSA-N 0 0 286.290 2.622 1 30 CFEFRN Cn1cc(-c2ccc3c(c2)ncc(C#N)c3N2CCC2)cn1 ZINC000095602795 185015640 /nfs/dbraw/zinc/01/56/40/185015640.db2.gz RFRBHBIGFBVYHA-UHFFFAOYSA-N 0 0 289.342 2.717 1 30 CFEFRN Cn1c(CCCCCCC(=O)NO)nc2ccccc21 ZINC000096914763 185128973 /nfs/dbraw/zinc/12/89/73/185128973.db2.gz PNFZLYXKDVFENF-UHFFFAOYSA-N 0 0 275.352 2.572 1 30 CFEFRN CNc1nc(Cl)nc(NC2(C#N)CCCCCC2)n1 ZINC000096924116 185130901 /nfs/dbraw/zinc/13/09/01/185130901.db2.gz ARPKBROSLCOBKL-UHFFFAOYSA-N 0 0 280.763 2.595 1 30 CFEFRN CC(C)(CO)c1ccc(-c2ccc(C#N)cn2)cc1 ZINC000096929161 185132099 /nfs/dbraw/zinc/13/20/99/185132099.db2.gz JWDZUUWJPYRVSC-UHFFFAOYSA-N 0 0 252.317 2.890 1 30 CFEFRN CC(N=NC(N)=S)c1cc2c3ccccc3nc-2c[nH]1 ZINC000100771313 185724576 /nfs/dbraw/zinc/72/45/76/185724576.db2.gz JPBLXUXZLIMEMG-QGMBQPNBSA-N 0 0 283.360 2.636 1 30 CFEFRN O=C1N/C(=N\Nc2ccccc2)S/C1=C\c1ccccn1 ZINC000103177911 185814195 /nfs/dbraw/zinc/81/41/95/185814195.db2.gz UUQCZOXOCWDUFU-RAXLEYEMSA-N 0 0 296.355 2.669 1 30 CFEFRN C/C(=N/NC(=S)N1CCCCCCC1)c1ccccn1 ZINC000137801127 187901350 /nfs/dbraw/zinc/90/13/50/187901350.db2.gz OKKRFRRDNCUVRN-LGMDPLHJSA-N 0 0 290.436 2.946 1 30 CFEFRN C=C[C@@]1(O)C(OC)=C[C@H]2C(=O)[C@@H]1[C@@H](c1ccccc1)[C@@H]2C ZINC000169355599 188660876 /nfs/dbraw/zinc/66/08/76/188660876.db2.gz QQVWFHAPCZYMRQ-JYZIPMAASA-N 0 0 284.355 2.682 1 30 CFEFRN S=C(N/N=C1/C[C@@H]2CC=C[C@@H]12)NC1CCCCC1 ZINC000035418452 296596576 /nfs/dbraw/zinc/59/65/76/296596576.db2.gz UFVKCCIMTCMUOY-ZUZJPYFPSA-N 0 0 263.410 2.735 1 30 CFEFRN C[C@@H](N=C(NC#N)Nc1ccc([N+](=O)[O-])cc1)C(C)(C)C ZINC000003935231 169925624 /nfs/dbraw/zinc/92/56/24/169925624.db2.gz DCJUKCUVPSGTRA-SNVBAGLBSA-N 0 0 289.339 2.868 1 30 CFEFRN COc1ccc2c(C)cc(=NN=C(C)C=O)[nH]c2c1 ZINC000005580894 170115990 /nfs/dbraw/zinc/11/59/90/170115990.db2.gz ZSFUCHGLLRJEIP-MHWRWJLKSA-N 0 0 257.293 2.539 1 30 CFEFRN CC(=O)OC1(c2nc3ccccc3s2)C=CC(=O)C=C1 ZINC000005856966 170147838 /nfs/dbraw/zinc/14/78/38/170147838.db2.gz ZYZLXUGUDNRCSI-UHFFFAOYSA-N 0 0 285.324 2.750 1 30 CFEFRN COCO[C@@H]1/C=C\CCCCC(=O)[C@H](C)C#CC1 ZINC000006437535 170201524 /nfs/dbraw/zinc/20/15/24/170201524.db2.gz MZBINVXLODRUGH-RFGQWYDFSA-N 0 0 250.338 2.704 1 30 CFEFRN O=C1c2ccccc2C(=O)C1=CNCc1cccnc1 ZINC000006530991 170210780 /nfs/dbraw/zinc/21/07/80/170210780.db2.gz CXGDYNOGLNSMBR-VCHYOVAHSA-N 0 0 264.284 2.818 1 30 CFEFRN C=CCc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CC[C@H]2C)c1 ZINC000007992032 170312375 /nfs/dbraw/zinc/31/23/75/170312375.db2.gz MPQXXEWWAYKKFX-UGFHNGPFSA-N 0 0 259.349 2.929 1 30 CFEFRN COc1cc(OC)c(C(=O)C=C(C)C)c2oc(=O)ccc12 ZINC000008829760 170357154 /nfs/dbraw/zinc/35/71/54/170357154.db2.gz JEDBBFHVVHKMKS-UHFFFAOYSA-N 0 0 288.299 2.959 3 30 biogenic,in-vitro CFEFRN CNC(=S)[C@]1(c2cccc(C#N)c2)CCCC[S@@]1=O ZINC000013650986 170573764 /nfs/dbraw/zinc/57/37/64/170573764.db2.gz SBQVKOZDYKNIKI-AUUYWEPGSA-N 0 0 292.429 2.644 1 30 CFEFRN C=C(C)c1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c21 ZINC000013685484 170578256 /nfs/dbraw/zinc/57/82/56/170578256.db2.gz HXWYZGZFDYRCBN-UHFFFAOYSA-N 0 0 294.310 2.830 1 30 CFEFRN C=CCN(CC=C)c1ccc(Nn2c(C)ccc2C)nn1 ZINC000026017837 171470935 /nfs/dbraw/zinc/47/09/35/171470935.db2.gz KCXPQXTZSFMBDU-UHFFFAOYSA-N 0 0 283.379 2.949 1 30 CFEFRN C=CC[C@]1(O)OCc2c(OC)c(OC)cc3ccnc1c32 ZINC000028525053 171562024 /nfs/dbraw/zinc/56/20/24/171562024.db2.gz JWMZGOXIXLYJAU-INIZCTEOSA-N 0 0 287.315 2.503 1 30 CFEFRN C[C@H](COc1ccccc1)NC(=O)[C@@H](C#N)C(C)(C)C ZINC000029339368 171594594 /nfs/dbraw/zinc/59/45/94/171594594.db2.gz RHFCYORLEUNWBK-TZMCWYRMSA-N 0 0 274.364 2.756 1 30 CFEFRN CC(=O)N(O)CCOc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000029339127 171594649 /nfs/dbraw/zinc/59/46/49/171594649.db2.gz ZOQRCAUTYNYRRI-UHFFFAOYSA-N 0 0 296.326 2.842 1 30 CFEFRN COc1ccc(OCC#Cc2cccc(C)n2)cc1 ZINC000038147817 174134434 /nfs/dbraw/zinc/13/44/34/174134434.db2.gz IBKAUQIOBRBTMT-UHFFFAOYSA-N 0 0 253.301 2.829 1 30 CFEFRN CO[C@@H]1O[C@H]2CCC3=CC(=O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C ZINC000040379572 174249981 /nfs/dbraw/zinc/24/99/81/174249981.db2.gz ZZZNNZMJLVBNDZ-ZAXXHLPPSA-N 0 0 264.365 2.945 1 30 CFEFRN CCCCCCCCCCCCNS(=O)(=O)NO ZINC000043482206 175056045 /nfs/dbraw/zinc/05/60/45/175056045.db2.gz XMCHJADZFFTWQW-UHFFFAOYSA-N 0 0 280.434 2.721 1 30 CFEFRN COc1cccc2c1C(=O)C(c1ccc(O)cc1)=CC2=O ZINC000071296993 176112103 /nfs/dbraw/zinc/11/21/03/176112103.db2.gz SRURJJYDFSINQP-UHFFFAOYSA-N 0 0 280.279 2.863 1 30 CFEFRN CSc1ccc(Oc2ccc(/C(N)=N/O)cn2)cc1C ZINC000072183146 176335228 /nfs/dbraw/zinc/33/52/28/176335228.db2.gz XNKCZCYHNWBMLI-UHFFFAOYSA-N 0 0 289.360 2.999 1 30 CFEFRN C[C@@H](O)COc1ccc(/C(=N\O)c2ccccc2)cc1 ZINC000100449087 533718138 /nfs/dbraw/zinc/71/81/38/533718138.db2.gz GWJCMENABTYWFJ-WGKGOADCSA-N 0 0 271.316 2.673 1 30 CFEFRN CC(/C=C/c1ccc(Cl)cc1)=N\O[C@H](C)C(N)=O ZINC000049072191 519347143 /nfs/dbraw/zinc/34/71/43/519347143.db2.gz PUFAIAUOABXPCE-HVICVGBHSA-N 0 0 266.728 2.620 1 30 CFEFRN N#Cc1cccc(-c2[nH]c(-c3ccncc3)cc2C(N)=O)c1 ZINC000064527151 526694043 /nfs/dbraw/zinc/69/40/43/526694043.db2.gz UTYRDAVSIIBKAN-UHFFFAOYSA-N 0 0 288.310 2.714 1 30 CFEFRN COc1cc(/C(C)=C\[C@]2(C)O[C@H]2C)oc(=O)c1C ZINC000095914333 560055929 /nfs/dbraw/zinc/05/59/29/560055929.db2.gz DDPXVYKYOAZVRL-XPDWOJHSSA-N 0 0 250.294 2.538 1 30 biogenic,in-vitro CFEFRN C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12C ZINC000095910579 560058690 /nfs/dbraw/zinc/05/86/90/560058690.db2.gz GWYQLTDUSWYHRU-RBBOIFPTSA-N 0 0 264.365 2.681 1 30 biogenic,in-vitro CFEFRN COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1O ZINC000059588799 560082570 /nfs/dbraw/zinc/08/25/70/560082570.db2.gz HKQPOSPMZXAUSA-QPJJXVBHSA-N 0 0 286.283 2.708 1 30 biogenic,in-vitro CFEFRN N#Cc1cc(C#N)cc(-c2nc(-c3ccccn3)no2)c1 ZINC000095552769 185008338 /nfs/dbraw/zinc/00/83/38/185008338.db2.gz XQDIXUWHADHFDT-UHFFFAOYSA-N 0 0 273.255 2.542 1 30 CFEFRN COc1cc(OC)c([C@@H]2C=CC(=O)CC2)c(OC)c1 ZINC000095567619 185010436 /nfs/dbraw/zinc/01/04/36/185010436.db2.gz YYVXFTHBJYEFGM-SNVBAGLBSA-N 0 0 262.305 2.715 3 30 CFEFRN N#Cc1c(Cl)[nH]c(=S)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000096910379 185129172 /nfs/dbraw/zinc/12/91/72/185129172.db2.gz PZBMQSJYTORNAU-UHFFFAOYSA-N 0 0 292.707 2.866 1 30 CFEFRN C=CCNc1nc2n[nH]cc2c(Nc2ccc(F)cc2)n1 ZINC000096928142 185132012 /nfs/dbraw/zinc/13/20/12/185132012.db2.gz DNTLBOBIFCOTQA-UHFFFAOYSA-N 0 0 284.298 2.834 1 30 CFEFRN CC(C)[C@@H]1CO[C@@H]2[C@@H](N1)c1cc(C#N)ccc1OC2(C)C ZINC000096941839 185134002 /nfs/dbraw/zinc/13/40/02/185134002.db2.gz UEAMXHLBHHUPSX-CWRNSKLLSA-N 0 0 286.375 2.783 1 30 CFEFRN CCOC(=O)c1c(C)nc2ccccc2c1NCC#N ZINC000084729452 178921788 /nfs/dbraw/zinc/92/17/88/178921788.db2.gz RDRTVLZUSFHFPA-UHFFFAOYSA-N 0 0 269.304 2.655 1 30 CFEFRN Cc1ccsc1/C=N\N=C1\C(=O)Nc2ccccc21 ZINC000004472061 169969601 /nfs/dbraw/zinc/96/96/01/169969601.db2.gz WJDPJPVBZDKEQV-NVNXTCNLSA-N 0 0 269.329 2.832 1 30 CFEFRN CCOC(=O)/C(=C/c1ccccn1)C(=O)c1ccccc1 ZINC000005499597 170104668 /nfs/dbraw/zinc/10/46/68/170104668.db2.gz INQZNIPXRYJLCW-NTCAYCPXSA-N 0 0 281.311 2.911 1 30 CFEFRN COc1ccc(NC(=O)[C@H]2CC(C)(C)C=CC2=O)cc1 ZINC000005963696 170163759 /nfs/dbraw/zinc/16/37/59/170163759.db2.gz AYJNNXGJVXIDJJ-ZDUSSCGKSA-N 0 0 273.332 2.805 1 30 CFEFRN CC1(C)CC(=O)C(=CNCc2ccccn2)C(=O)C1 ZINC000006137967 170179066 /nfs/dbraw/zinc/17/90/66/170179066.db2.gz QDNQMSGZEOGPTE-MHWRWJLKSA-N 0 0 258.321 2.854 1 30 CFEFRN C[C@@]1(Cc2cccc(C(=O)NO)c2)Cc2ccccc2C1=O ZINC000028824204 171576556 /nfs/dbraw/zinc/57/65/56/171576556.db2.gz AQVBRWHZOSGOIO-GOSISDBHSA-N 0 0 295.338 2.793 1 30 CFEFRN CCOc1ccc(/C=N\N2C(=O)c3ccccc3C2=O)cc1 ZINC000031840337 171649603 /nfs/dbraw/zinc/64/96/03/171649603.db2.gz YWFALNDSTQGAOF-WQRHYEAKSA-N 0 0 294.310 2.715 1 30 CFEFRN Cc1cc2ncn(/N=C\c3cccnc3)c2cc1C ZINC000032311379 171723947 /nfs/dbraw/zinc/72/39/47/171723947.db2.gz KSMCQTZOQVGVDF-NVMNQCDNSA-N 0 0 250.305 2.930 1 30 CFEFRN CC(=CN=Nc1ccc2nncn2n1)Cc1ccccc1 ZINC000033324265 171783975 /nfs/dbraw/zinc/78/39/75/171783975.db2.gz FHSHFEHQQNGWFW-QLBXNTAJSA-N 0 0 278.319 2.626 1 30 CFEFRN CCOC(=O)C1=C(c2ccoc2)c2ccc(OC)cc2C1=O ZINC000036472821 172637844 /nfs/dbraw/zinc/63/78/44/172637844.db2.gz MDZBYXRVSJNKGL-UHFFFAOYSA-N 0 0 298.294 2.850 1 30 CFEFRN O=C1ON=C(c2ccccc2O)/C1=C/c1cccs1 ZINC000040688884 174376076 /nfs/dbraw/zinc/37/60/76/174376076.db2.gz DAHVKFBDFFFTSI-FLIBITNWSA-N 0 0 271.297 2.798 1 30 CFEFRN CCCCCCCCCn1cc2c(n1)nc[nH]c2=O ZINC000044405635 175171486 /nfs/dbraw/zinc/17/14/86/175171486.db2.gz AYRZXXNKZTUZIK-UHFFFAOYSA-N 0 0 262.357 2.870 1 30 CFEFRN C[C@@H]1CCCCC1N=Nc1nc2ccccc2[nH]c1=O ZINC000045372205 175365117 /nfs/dbraw/zinc/36/51/17/175365117.db2.gz RWGMQGUBIWNAPM-NFDWGTCTSA-N 0 0 270.336 2.901 1 30 CFEFRN C[C@@H](CCCCC(=O)Nc1ccccc1)CC(=O)NO ZINC000072128531 176321304 /nfs/dbraw/zinc/32/13/04/176321304.db2.gz MBWDUKWBQMYXDD-LBPRGKRZSA-N 0 0 278.352 2.717 1 30 CFEFRN N#Cc1ccc(Cn2cc(-c3ccccc3)nn2)cc1 ZINC000072181572 176335004 /nfs/dbraw/zinc/33/50/04/176335004.db2.gz QPJFMKBPXPPYFU-UHFFFAOYSA-N 0 0 260.300 2.865 1 30 CFEFRN COc1ccc(/C(C[NH2+]C2CCCCC2)=N/[O-])cc1 ZINC000072183569 176335015 /nfs/dbraw/zinc/33/50/15/176335015.db2.gz WGHBCMULLZIIQZ-BMRADRMJSA-N 0 0 262.353 2.796 1 30 CFEFRN N#Cc1ccc(Cn2cc(COc3ccccc3)nn2)cc1 ZINC000072181573 176335061 /nfs/dbraw/zinc/33/50/61/176335061.db2.gz YTGXEVQYVDXBLB-UHFFFAOYSA-N 0 0 290.326 2.777 1 30 CFEFRN Cc1cccc(-c2nc(CN(C)CCC#N)co2)c1 ZINC000072182595 176335133 /nfs/dbraw/zinc/33/51/33/176335133.db2.gz CDZBXVCMLFWKHU-UHFFFAOYSA-N 0 0 255.321 2.996 1 30 CFEFRN CC(C)OC(=O)N=C1NC[C@H](c2ccccc2F)N1C ZINC000060099693 519742679 /nfs/dbraw/zinc/74/26/79/519742679.db2.gz MQMUEIYAWSECOH-GFCCVEGCSA-N 0 0 279.315 2.507 1 30 CFEFRN CCN1C(=NC(=O)Nc2cccc(Cl)c2)NC(=O)[C@H]1C ZINC000049937076 521509913 /nfs/dbraw/zinc/50/99/13/521509913.db2.gz FAUBEMSRYCHMOU-MRVPVSSYSA-N 0 0 294.742 2.908 1 30 CFEFRN N#Cc1c2ccccc2[n+]([O-])n1C/C=C/c1ccccc1 ZINC000049807426 526533352 /nfs/dbraw/zinc/53/33/52/526533352.db2.gz NHQSPPTWJYJGDH-RMKNXTFCSA-N 0 0 275.311 2.860 1 30 CFEFRN NS(=O)(=O)c1ccc(/N=C/C2=C(Cl)CCC=C2)cc1 ZINC000049113071 527306033 /nfs/dbraw/zinc/30/60/33/527306033.db2.gz SHJDSOULHOJNHM-CXUHLZMHSA-N 0 0 296.779 2.879 1 30 CFEFRN C=CCCCCC/C=C\[C@@H](O)C#CC#C/C=C/CO ZINC000015269870 560229942 /nfs/dbraw/zinc/22/99/42/560229942.db2.gz UOQDNDFAPLNEJQ-BWWIHZRHSA-N 0 0 258.361 2.595 1 30 biogenic,in-vitro CFEFRN C=CCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)CC ZINC000001858776 560185158 /nfs/dbraw/zinc/18/51/58/560185158.db2.gz XVWSXBIPJCKJCU-RCQSYPNMSA-N 0 0 260.377 2.818 1 30 biogenic,in-vitro CFEFRN C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](CCC[C@H]1C)[C@H]2OC(C)=O ZINC000014408626 571705057 /nfs/dbraw/zinc/70/50/57/571705057.db2.gz ZZZDGYZKGIPSPD-ASNJMGECSA-N 0 0 292.375 2.864 1 30 endogenous,in-man CFEFRN C=C1COC(=O)[C@]12C[C@]1(C)[C@H](CCC[C@@H]1C)[C@H]2OC(C)=O ZINC000014408623 571705179 /nfs/dbraw/zinc/70/51/79/571705179.db2.gz ZZZDGYZKGIPSPD-VIZYAEIXSA-N 0 0 292.375 2.864 1 30 endogenous,in-man CFEFRN O[C@@H](C#CCOCc1ccccc1)c1ccccc1 ZINC000082157477 177924951 /nfs/dbraw/zinc/92/49/51/177924951.db2.gz COFBXHUMGROACV-KRWDZBQOSA-N 0 0 252.313 2.940 1 30 CFEFRN CNc1nc2[nH]cc(C#N)c2c(-c2ccc(F)cc2C)n1 ZINC000095573152 185010234 /nfs/dbraw/zinc/01/02/34/185010234.db2.gz RBIFXLYBBYRGDC-UHFFFAOYSA-N 0 0 281.294 2.986 1 30 CFEFRN N#Cc1ccc(COc2cc3n(n2)CCCC3)cc1 ZINC000096911208 185129515 /nfs/dbraw/zinc/12/95/15/185129515.db2.gz FVXIYNYBOIJRBK-UHFFFAOYSA-N 0 0 253.305 2.670 1 30 CFEFRN N#C[C@]12CCC[C@@H]3CO[C@H](Cc4ccc(O)cc41)[C@@H]32 ZINC000096917436 185130382 /nfs/dbraw/zinc/13/03/82/185130382.db2.gz WCGIEZDWHMTGOS-RAEVTNRLSA-N 0 0 255.317 2.525 1 30 CFEFRN O=C(/C=C/c1ccc(-c2cccnc2)cc1Cl)NO ZINC000084671520 178912233 /nfs/dbraw/zinc/91/22/33/178912233.db2.gz DMGIYTRSTHPJCI-AATRIKPKSA-N 0 0 274.707 2.921 1 30 CFEFRN COc1ccc(/C=C/[C@H]2CC(=O)C=CO2)cc1OC ZINC000084652412 178909451 /nfs/dbraw/zinc/90/94/51/178909451.db2.gz PGCSDHCWFKTIKR-LQPUYASZSA-N 0 0 260.289 2.589 1 30 CFEFRN CC(=O)O[C@H]1/C=C(/C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]2O[C@@]2(C)C1 ZINC000085799261 179173132 /nfs/dbraw/zinc/17/31/32/179173132.db2.gz KAORYHGWGQFHAO-LKDTZWCKSA-N 0 0 296.407 2.839 1 30 CFEFRN O=c1c(O)c(-c2ccccc2)[nH]c(Cl)c1Cl ZINC000100490290 375623200 /nfs/dbraw/zinc/62/32/00/375623200.db2.gz SYISBKVPGRRWDF-QMMMGPOBSA-N 0 0 256.088 2.956 2 30 CFEFRN O=C(/C=C/c1ccc(N2CCCCC2)cc1Cl)NO ZINC000084669938 135034304 /nfs/dbraw/zinc/03/43/04/135034304.db2.gz IGJIZGAUADZAHY-FNORWQNLSA-N 0 0 280.755 2.849 1 30 CFEFRN CC1(C)O[C@@H]2c3c(C#N)c4ccccc4n3C[C@@H]2O1 ZINC000005499006 170104883 /nfs/dbraw/zinc/10/48/83/170104883.db2.gz XGSSXRLHOPZAIF-JSGCOSHPSA-N 0 0 254.289 2.719 1 30 CFEFRN CCOC(=O)/C(=C/c1cccc(C#N)c1)N(CC)CC ZINC000005810981 170142074 /nfs/dbraw/zinc/14/20/74/170142074.db2.gz PQJFAHXZEQGRDI-PTNGSMBKSA-N 0 0 272.348 2.804 1 30 CFEFRN N#CC(NCc1cccnc1)=C1C(=O)c2ccccc2C1=O ZINC000006139962 170179406 /nfs/dbraw/zinc/17/94/06/170179406.db2.gz NUGMNJDYRCBNQP-XSFVSMFZSA-N 0 0 289.294 2.712 1 30 CFEFRN CC(=O)C(=NNc1ccccc1)Nc1ccccc1 ZINC000013473598 170553896 /nfs/dbraw/zinc/55/38/96/170553896.db2.gz WZOWHQDAPHJDPZ-UHFFFAOYSA-N 0 0 253.305 2.922 1 30 CFEFRN C/N=C(\SC)[C@]1(c2cccnc2)CCCC[S@]1=O ZINC000013651031 170573723 /nfs/dbraw/zinc/57/37/23/170573723.db2.gz MOLWEZXCYAZFCE-YUPLJYHNSA-N 0 0 282.434 2.601 1 30 CFEFRN CC(C)NC(=S)[C@]1(c2cccnc2)CCCC[S@]1=O ZINC000013651009 170573878 /nfs/dbraw/zinc/57/38/78/170573878.db2.gz YGUKHPCZRXRPIJ-KUHUBIRLSA-N 0 0 296.461 2.946 1 30 CFEFRN CC1(C)C=C(n2ccccc2=O)c2ccc(C#N)cc2C1=O ZINC000013832160 170602067 /nfs/dbraw/zinc/60/20/67/170602067.db2.gz IKQLSDLNIXLQIF-UHFFFAOYSA-N 0 0 290.322 2.832 1 30 CFEFRN N#C[C@@]12CCCC[C@@H]1C[C@@H]1CCCC[C@]1(C#N)N2CCO ZINC000020790432 171272704 /nfs/dbraw/zinc/27/27/04/171272704.db2.gz RNEWHZODATUFLG-ZYGGUILKSA-N 0 0 287.407 2.590 1 30 CFEFRN COc1ccc2c(c1)C(/C(=N/C#N)N(C)C)=CC(C)(C)O2 ZINC000026157796 171473856 /nfs/dbraw/zinc/47/38/56/171473856.db2.gz MJUQBTVDGJBMIK-SDXDJHTJSA-N 0 0 285.347 2.691 1 30 CFEFRN C=C[C@@]1(O)C(OC)=C[C@H]2C(=O)[C@@H]1[C@H](c1ccccc1)[C@H]2C ZINC000038142292 174134506 /nfs/dbraw/zinc/13/45/06/174134506.db2.gz QQVWFHAPCZYMRQ-ZSHKUORVSA-N 0 0 284.355 2.682 1 30 CFEFRN COc1ccc2c(c1)C(=O)C(=Cc1c[nH]cn1)CC2 ZINC000038525815 174143820 /nfs/dbraw/zinc/14/38/20/174143820.db2.gz SMXLWHUXYFZXHL-IZZDOVSWSA-N 0 0 254.289 2.631 1 30 CFEFRN Cc1ccc(/C=C2\CC[C@@H](CN3CCOCC3)C2=O)cc1 ZINC000038779900 174155390 /nfs/dbraw/zinc/15/53/90/174155390.db2.gz XIKSFHRWHQVHGB-MOKGIYGOSA-N 0 0 285.387 2.690 1 30 CFEFRN Cc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1 ZINC000040395576 174252614 /nfs/dbraw/zinc/25/26/14/174252614.db2.gz QMYLVINSXJQURM-UHFFFAOYSA-N 0 0 255.252 2.653 1 30 CFEFRN CC(/C=C/C(=O)NO)=C\[C@@]1(C)CCc2ccccc2C1=O ZINC000040576258 174341655 /nfs/dbraw/zinc/34/16/55/174341655.db2.gz YYVRGBYAEQRXSD-KXZUCTJXSA-N 0 0 285.343 2.830 1 30 CFEFRN CCCCCCCCCCCCNS(N)(=O)=O ZINC000043544004 175064195 /nfs/dbraw/zinc/06/41/95/175064195.db2.gz IIPAGVRUKBRFKP-UHFFFAOYSA-N 0 0 264.435 2.700 1 30 CFEFRN CC(CSc1ccccc1)=NNC1=NC(=O)[C@@H](C)S1 ZINC000045314916 175357495 /nfs/dbraw/zinc/35/74/95/175357495.db2.gz YQYRWEHNKZZNOL-XBDQXEDDSA-N 0 0 293.417 2.762 1 30 CFEFRN N#Cc1ccc(Cn2cncn2)c(-c2ccccc2)c1 ZINC000045335947 175360997 /nfs/dbraw/zinc/36/09/97/175360997.db2.gz DIQKTGNZSUARFP-UHFFFAOYSA-N 0 0 260.300 2.865 1 30 CFEFRN CC(C)N1CCc2nc(C#Cc3ccccc3)ccc2C1=O ZINC000071334277 176126629 /nfs/dbraw/zinc/12/66/29/176126629.db2.gz YRCLAUUHWJIBCR-UHFFFAOYSA-N 0 0 290.366 2.888 1 30 CFEFRN Cc1ccc2cccc(Oc3cc(/C(N)=N/O)ccn3)c2n1 ZINC000072101697 176316120 /nfs/dbraw/zinc/31/61/20/176316120.db2.gz PLGVUOYTRNMHRH-UHFFFAOYSA-N 0 0 294.314 2.825 1 30 CFEFRN O=C1c2ccccc2C2=C(C[C@@H]3CCC=C[C@@H]3O2)C1=O ZINC000072170660 176332928 /nfs/dbraw/zinc/33/29/28/176332928.db2.gz VXYLSWLLDXCJPQ-HZMBPMFUSA-N 0 0 266.296 2.918 1 30 CFEFRN COc1ccc(N/C(=N/O)c2ccc(OC)cc2)cc1 ZINC000072180391 176334828 /nfs/dbraw/zinc/33/48/28/176334828.db2.gz FHLYUWZWMYLPRI-UHFFFAOYSA-N 0 0 272.304 2.952 1 30 CFEFRN C=C[C@@H](O)C#CC#CC[C@@H](O)[C@H](CCCCCCC)OC ZINC000085531626 560073210 /nfs/dbraw/zinc/07/32/10/560073210.db2.gz QSLYECSTHSYXDL-KURKYZTESA-N 0 0 292.419 2.667 1 30 biogenic,in-man CFEFRN C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@@H]1CCC2=O)C(=O)C(=O)C=C4 ZINC000085589277 574416685 /nfs/dbraw/zinc/41/66/85/574416685.db2.gz REMSDZFYMQQJFD-MCTLKSGKSA-N 0 0 284.355 2.796 1 30 endogenous,in-man CFEFRN CCO/N=C1/C=C(C#Cc2ccccn2)CC[C@@H]1F ZINC000095553159 185008566 /nfs/dbraw/zinc/00/85/66/185008566.db2.gz OXITTWFVOBVMDI-JZYMCLRRSA-N 0 0 258.296 2.884 1 30 CFEFRN COc1ccc(NN=C(C(N)=O)c2ccccc2C#N)cc1 ZINC000095586458 185012092 /nfs/dbraw/zinc/01/20/92/185012092.db2.gz QLKGEIQGBFTGLU-FZFLATATSA-N 0 0 294.314 2.877 1 30 CFEFRN O=C1C=C([C@H](O)CCc2ccccc2)C(=O)c2ccccc21 ZINC000095586780 185012895 /nfs/dbraw/zinc/01/28/95/185012895.db2.gz UQIDEQRTMKTYJV-QGZVFWFLSA-N 0 0 292.334 2.986 1 30 CFEFRN N#Cc1cnn2c1[nH]c(Cl)c(Cc1ccccc1)c2=O ZINC000095920851 185031619 /nfs/dbraw/zinc/03/16/19/185031619.db2.gz HOHNWEMSRSQMGQ-UHFFFAOYSA-N 0 0 284.706 2.551 1 30 in-vitro CFEFRN O=C1C=C(Oc2ccccc2)c2ccccc2C1=O ZINC000096928748 185131743 /nfs/dbraw/zinc/13/17/43/185131743.db2.gz AZQNFPDZRXCTIE-UHFFFAOYSA-N 0 0 250.253 2.872 1 30 CFEFRN C=C(C)[C@H]1Cc2c(cc(OC)c(OC)c2OC)O1 ZINC000103183155 185813733 /nfs/dbraw/zinc/81/37/33/185813733.db2.gz KIFAJBAWLLNUFF-SNVBAGLBSA-N 0 0 250.294 2.592 1 30 CFEFRN N#C[C@@H]1CC2c3ccccc3C1(CO)c1ccccc12 ZINC000103229345 185818310 /nfs/dbraw/zinc/81/83/10/185818310.db2.gz RYUXOPPRFSPPNC-RTYYOJRZSA-N 0 0 261.324 2.954 1 30 CFEFRN C[C@@]12CC(=O)CC(C)(C)[C@]13O[C@@H]3C(=O)[C@H]2c1ccsc1 ZINC000103287729 185826625 /nfs/dbraw/zinc/82/66/25/185826625.db2.gz MMSYNZKOYMEQTA-OYNZBZHQSA-N 0 0 290.384 2.947 1 30 CFEFRN C=C1CC[C@H]2C(=C)CC[C@H]3[C@H](COC)C(=O)O[C@H]3[C@@H]12 ZINC000033832506 290850176 /nfs/dbraw/zinc/85/01/76/290850176.db2.gz ZNXSOKHFOMIGLF-YYFQZIEXSA-N 0 0 262.349 2.723 1 30 biogenic,in-vitro CFEFRN C=C[C@@](C)(C/C=C/[C@](C)(O)C/C=C/C(C)(C)O)OC(C)=O ZINC000015213865 290851248 /nfs/dbraw/zinc/85/12/48/290851248.db2.gz KEOZMYSUURPXRP-ZFQPLUFNSA-N 0 0 296.407 2.909 1 30 biogenic,in-vitro CFEFRN Cc1cc(N2C(=O)CS[C@@H]2c2ccc(C#N)cc2)no1 ZINC000169350999 188660339 /nfs/dbraw/zinc/66/03/39/188660339.db2.gz FJWXFWPDARXSOE-CQSZACIVSA-N 0 0 285.328 2.633 1 30 CFEFRN CCCCCC#C[C@@]1(S)C=CC=C[C@@]1(O)OC(C)=O ZINC000205487823 397616271 /nfs/dbraw/zinc/61/62/71/397616271.db2.gz LCHKJCITMQVZIL-HUUCEWRRSA-N 0 0 280.389 2.616 2 30 CFEFRN CCOc1ccc(CN=Nc2ccc(Cl)nn2)c(O)c1 ZINC000004926516 170041765 /nfs/dbraw/zinc/04/17/65/170041765.db2.gz ZJPHOXXUZRUESH-OVCLIPMQSA-N 0 0 292.726 2.680 1 30 CFEFRN Oc1ccc(C=NNc2ccc(Cl)cc2)c(O)c1O ZINC000005783922 170139821 /nfs/dbraw/zinc/13/98/21/170139821.db2.gz RTAUGTZBLILHLD-VIZOYTHASA-N 0 0 278.695 2.903 1 30 in-vitro CFEFRN C=CCSc1nc(Cc2cccc(C)c2)cc(=O)[nH]1 ZINC000005892712 170151014 /nfs/dbraw/zinc/15/10/14/170151014.db2.gz XVQJSTFEYGSQBC-UHFFFAOYSA-N 0 0 272.373 2.947 1 30 CFEFRN C[C@@]12CCCC[C@]13O[C@@H]3C(=O)[C@H](C(=O)Nc1ccccc1)C2 ZINC000006491241 170205906 /nfs/dbraw/zinc/20/59/06/170205906.db2.gz JBJKNCZXAMDBFM-LFVTVUPYSA-N 0 0 299.370 2.932 1 30 CFEFRN O=C1c2ccccc2C(=O)C1=CNCCCn1ccnc1 ZINC000006530895 170210722 /nfs/dbraw/zinc/21/07/22/170210722.db2.gz BSTVPWNTPZTFKK-LICLKQGHSA-N 0 0 281.315 2.510 1 30 CFEFRN COc1ccc2c(c1)OC/C(=C/c1ccc(O)c(O)c1)C2=O ZINC000008681351 170345173 /nfs/dbraw/zinc/34/51/73/170345173.db2.gz PJPVPNNIOZGDFS-WDZFZDKYSA-N 0 0 298.294 2.765 1 30 CFEFRN C=C1C(=O)O[C@@H]2[C@H]3C(C)=C(Cl)C(=O)C3=C(C)CC[C@@H]12 ZINC000013585409 170566051 /nfs/dbraw/zinc/56/60/51/170566051.db2.gz QRNFDMALRHVCKB-CHIMOYNISA-N 0 0 278.735 2.906 1 30 CFEFRN CNC(C)=C(C(=O)OC)C(=O)c1ccccc1F ZINC000013658496 170574609 /nfs/dbraw/zinc/57/46/09/170574609.db2.gz VRLPPYYFEMUTCL-QQEHOYNFSA-N 0 0 251.257 2.515 1 30 CFEFRN N#C[C@]12CCCC[C@@H]1C[C@@H]1CCCC[C@]1(C#N)N2CCO ZINC000020790429 171272614 /nfs/dbraw/zinc/27/26/14/171272614.db2.gz RNEWHZODATUFLG-YYIAUSFCSA-N 0 0 287.407 2.590 3 30 CFEFRN N#C[C@]12CCCC[C@H]1C[C@@H]1CCCC[C@]1(C#N)N2CCO ZINC000020790435 171272666 /nfs/dbraw/zinc/27/26/66/171272666.db2.gz RNEWHZODATUFLG-MWDXBVQZSA-N 0 0 287.407 2.590 1 30 CFEFRN O=C1C=C[C@@](O)(c2nc3ccccc3s2)C(Cl)=C1 ZINC000027626095 171524674 /nfs/dbraw/zinc/52/46/74/171524674.db2.gz NKCDQGKQRUGJHK-ZDUSSCGKSA-N 0 0 277.732 2.746 1 30 CFEFRN CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F ZINC000034803776 171868779 /nfs/dbraw/zinc/86/87/79/171868779.db2.gz LGBYSBJDEXOENJ-UHFFFAOYSA-N 0 0 288.331 2.893 1 30 in-vivo CFEFRN C/C(=N\NC(=S)NCc1ccccc1C)c1ccccn1 ZINC000038811560 174156157 /nfs/dbraw/zinc/15/61/57/174156157.db2.gz BAJRMSLOHGFADJ-CPNJWEJPSA-N 0 0 298.415 2.778 1 30 CFEFRN CCCCCCCCC[C@H](F)[C@H](CO)NC(C)=O ZINC000043335094 175011328 /nfs/dbraw/zinc/01/13/28/175011328.db2.gz NPQLZBHGHYIIAJ-KBPBESRZSA-N 0 0 261.381 2.962 1 30 CFEFRN CCCCCCCOC(=O)c1cc(O)cc(O)c1O ZINC000043366216 175027112 /nfs/dbraw/zinc/02/71/12/175027112.db2.gz PBTFFFLDAVLDKK-UHFFFAOYSA-N 0 0 268.309 2.931 1 30 CFEFRN CCCCCCCCC#C/C=C\OC[C@@H](O)CO ZINC000044308312 175161737 /nfs/dbraw/zinc/16/17/37/175161737.db2.gz XZTOEFLTNWTMHZ-SSCKCOOKSA-N 0 0 254.370 2.624 1 30 CFEFRN Nc1cc(/C=C2\COc3ccccc3C2=O)ccc1O ZINC000071297118 176112287 /nfs/dbraw/zinc/11/22/87/176112287.db2.gz ZIHNBSAQKASXAJ-YRNVUSSQSA-N 0 0 267.284 2.633 1 30 CFEFRN O=C1C=CC(=O)c2c1c(-c1ccco1)nc1c2C(=O)CCC1 ZINC000072106594 176316426 /nfs/dbraw/zinc/31/64/26/176316426.db2.gz PUJHRFQTWZXWLR-UHFFFAOYSA-N 0 0 293.278 2.796 1 30 CFEFRN COc1ccc2c(c1)O/C(=C\c1ccc(O)cc1O)C2=O ZINC000072178035 176334004 /nfs/dbraw/zinc/33/40/04/176334004.db2.gz NYJHNOWKRFWJRW-UUASQNMZSA-N 0 0 284.267 2.723 1 30 CFEFRN CSc1ccc(Oc2ncccc2/C(N)=N/O)cc1C ZINC000072180437 176334782 /nfs/dbraw/zinc/33/47/82/176334782.db2.gz DMTIVMSORISWOM-UHFFFAOYSA-N 0 0 289.360 2.999 1 30 CFEFRN CC(C)OC(=O)N=C1NC[C@@H](c2ccccc2F)N1C ZINC000060099695 519742591 /nfs/dbraw/zinc/74/25/91/519742591.db2.gz MQMUEIYAWSECOH-LBPRGKRZSA-N 0 0 279.315 2.507 1 30 CFEFRN CCCCCCCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000064513187 520033385 /nfs/dbraw/zinc/03/33/85/520033385.db2.gz WMINAGKVFDYDPJ-XJFOESAGSA-N 0 0 279.380 2.509 1 30 CFEFRN Cc1cnc(/N=C2\OC(=O)[C@H]3[C@@H]2[C@@H]2C=C[C@H]3CC2)s1 ZINC000064564905 525965251 /nfs/dbraw/zinc/96/52/51/525965251.db2.gz LCQNLRLENNVPBJ-KFYFWCSVSA-N 0 0 274.345 2.867 1 30 CFEFRN C=CCc1ccc(O)c(-c2ccc3c(c2)[C@@H](O)[C@H](CO)O3)c1 ZINC000014585222 560222559 /nfs/dbraw/zinc/22/25/59/560222559.db2.gz BDPOAFGMWRJXAL-ZWKOTPCHSA-N 0 0 298.338 2.574 1 30 biogenic,in-vitro CFEFRN CO[C@@H]1C[C@@H]([C@@H](C)CC(=O)C=C(C)C)C=C[C@@]1(C)O ZINC000015048179 571729075 /nfs/dbraw/zinc/72/90/75/571729075.db2.gz OJBJKMUUDWTVQL-WMHQRMGPSA-N 0 0 266.381 2.890 1 30 endogenous,in-man CFEFRN CCCCCCCCn1cnc2c1NC=NC[C@H]2O ZINC000034633647 581091902 /nfs/dbraw/zinc/09/19/02/581091902.db2.gz AOYMGKKYIWXIHH-GFCCVEGCSA-N 0 0 264.373 2.731 1 30 CFEFRN CC1(C)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21 ZINC000013984747 581093736 /nfs/dbraw/zinc/09/37/36/581093736.db2.gz KERXRLFGJZSNBC-UHFFFAOYSA-N 0 0 281.315 2.757 1 30 CFEFRN N#Cc1cc(-c2ccnc(N)n2)ccc1OCC1CCC1 ZINC000095584461 185012433 /nfs/dbraw/zinc/01/24/33/185012433.db2.gz ADZXULSZFPRIOH-UHFFFAOYSA-N 0 0 280.331 2.776 1 30 CFEFRN O=C1C=C([C@@H](O)c2ccc(F)cc2)C(=O)c2ccccc21 ZINC000095589560 185014545 /nfs/dbraw/zinc/01/45/45/185014545.db2.gz SMVJIDWQLMFVTE-INIZCTEOSA-N 0 0 282.270 2.865 1 30 CFEFRN C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CCC2=O)NCCC4=O ZINC000096900559 185127160 /nfs/dbraw/zinc/12/71/60/185127160.db2.gz LUDFBHHEIHKJHG-MOCULFSLSA-N 0 0 271.360 2.528 1 30 CFEFRN O=C(CCCCCCc1nc2ccccc2[nH]1)NO ZINC000096914749 185129498 /nfs/dbraw/zinc/12/94/98/185129498.db2.gz XUKAVFWFVUQTCG-UHFFFAOYSA-N 0 0 261.325 2.561 1 30 CFEFRN N#C[C@@H]1SC2=C(S[C@H]1C#N)C(=O)c1ccccc1C2=O ZINC000035954008 346322025 /nfs/dbraw/zinc/32/20/25/346322025.db2.gz CEPFNUJADGSEQU-UWVGGRQHSA-N 0 0 298.348 2.542 2 30 CFEFRN CNC(=O)/C(=N/OC)c1ccccc1Oc1ccc(C)cc1 ZINC000103194389 185815099 /nfs/dbraw/zinc/81/50/99/185815099.db2.gz HSQOMBPMLGKPEJ-KNTRCKAVSA-N 0 0 298.342 2.884 1 30 CFEFRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](CC[C@H](C)OC(C)=O)[C@@H]3C[C@H]12 ZINC000103202703 185816168 /nfs/dbraw/zinc/81/61/68/185816168.db2.gz GKEAAOPAQFBOCA-WLMXIRCBSA-N 0 0 292.375 2.862 1 30 CFEFRN COc1cc(/C=N/Cc2cccnc2)cc(OC)c1OC ZINC000103286299 185825944 /nfs/dbraw/zinc/82/59/44/185825944.db2.gz MPFNZWQIOCCVOK-WOJGMQOQSA-N 0 0 286.331 2.727 1 30 CFEFRN CCc1ccc([C@H]2NC(=O)NC3=C2C(=O)CCC3)cc1 ZINC000000214835 169577620 /nfs/dbraw/zinc/57/76/20/169577620.db2.gz FBXAWSOVWXKEJW-OAHLLOKOSA-N 0 0 270.332 2.610 1 30 CFEFRN COc1ccc(/N=C2/c3ccccc3N(C)C2=O)cc1 ZINC000100346751 286269136 /nfs/dbraw/zinc/26/91/36/286269136.db2.gz JWDGSAISZIKHKI-ICFOKQHNSA-N 0 0 266.300 2.792 1 30 CFEFRN C/C(=N/NC(=S)Nc1cccc(F)c1)c1ccccn1 ZINC000005502920 170104932 /nfs/dbraw/zinc/10/49/32/170104932.db2.gz VCKFVZSNSWYSKQ-ZDLGFXPLSA-N 0 0 288.351 2.931 1 30 CFEFRN COC1=CC(=O)[C@H]2[C@H](C)[C@@H](c3ccccc3)[C@@]2(C)C1=O ZINC000005838306 170145611 /nfs/dbraw/zinc/14/56/11/170145611.db2.gz HYVNVJZTOJCXSS-PMKSDBMWSA-N 0 0 270.328 2.725 1 30 CFEFRN N#CCn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000005875034 170149449 /nfs/dbraw/zinc/14/94/49/170149449.db2.gz AOQFRGATSOYAOZ-UHFFFAOYSA-N 0 0 261.284 2.587 1 30 CFEFRN CCC(C)(C)N=C(NC#N)Nc1ccc(C#N)cc1 ZINC000013777063 170592473 /nfs/dbraw/zinc/59/24/73/170592473.db2.gz NMMSLDYACYCEND-UHFFFAOYSA-N 0 0 255.325 2.585 1 30 CFEFRN Cc1cnoc1NC1=CC(=O)C(=O)c2ccccc21 ZINC000017257239 170731211 /nfs/dbraw/zinc/73/12/11/170731211.db2.gz AJVCYGLHCFMSTM-LFIBNONCSA-N 0 0 254.245 2.742 1 30 CFEFRN Cc1cnnc(C#Cc2cccc(C(F)(F)F)c2)n1 ZINC000028701674 171570486 /nfs/dbraw/zinc/57/04/86/171570486.db2.gz GSSJQBLTGAEIQZ-UHFFFAOYSA-N 0 0 263.222 2.599 1 30 CFEFRN CN(C)c1ccc(/C=N\n2ncc3ccccc32)cc1 ZINC000033402717 171790137 /nfs/dbraw/zinc/79/01/37/171790137.db2.gz UNZHITZXBPGMBR-BOPFTXTBSA-N 0 0 264.332 2.985 1 30 CFEFRN CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCCC1 ZINC000036160381 172479586 /nfs/dbraw/zinc/47/95/86/172479586.db2.gz FNZKDUXXKIFDBI-HNNXBMFYSA-N 0 0 294.439 2.960 1 30 CFEFRN C=C1C(=O)C[C@H]2[C@@H]3CC[C@H](C(=O)OC)[C@]12CC3(C)C ZINC000040393257 174252281 /nfs/dbraw/zinc/25/22/81/174252281.db2.gz GSIXJGGFGLGVPF-BUWBCJGYSA-N 0 0 262.349 2.747 1 30 CFEFRN CNC(=S)NCCSCc1c[nH]c2ccccc12 ZINC000040465191 174274617 /nfs/dbraw/zinc/27/46/17/174274617.db2.gz ZMUMKWHWDXKBDS-UHFFFAOYSA-N 0 0 279.434 2.906 1 30 CFEFRN c1ccc(COc2cccc(NC3=NCCO3)c2)cc1 ZINC000040918819 174433565 /nfs/dbraw/zinc/43/35/65/174433565.db2.gz MFBOQEPTKVSUDN-UHFFFAOYSA-N 0 0 268.316 2.873 1 30 CFEFRN COC(/C=C/c1ccccc1)=C1\C(=O)C=C(C)C1=O ZINC000043543825 175064287 /nfs/dbraw/zinc/06/42/87/175064287.db2.gz QNDUJCPJQJQOAB-IDRAWEHWSA-N 0 0 254.285 2.698 1 30 CFEFRN N#Cc1ccc(Cn2cncn2)cc1-c1ccc(O)cc1 ZINC000045355217 175362097 /nfs/dbraw/zinc/36/20/97/175362097.db2.gz OLYDACSQBIJZBV-UHFFFAOYSA-N 0 0 276.299 2.571 1 30 CFEFRN N#Cc1ccc(Cn2cncc2-c2ccncc2)cc1 ZINC000045368825 175363862 /nfs/dbraw/zinc/36/38/62/175363862.db2.gz JQIVWNYGSDPIRG-UHFFFAOYSA-N 0 0 260.300 2.865 1 30 in-vivo CFEFRN Cc1nc2c3cc(C)ccc3nc(SCC#N)n2n1 ZINC000071332753 176125897 /nfs/dbraw/zinc/12/58/97/176125897.db2.gz LWQGGGFEXBOZHI-UHFFFAOYSA-N 0 0 269.333 2.510 1 30 CFEFRN O/N=C(\NC1CC1)c1cccnc1Oc1ccccc1F ZINC000072183519 176335301 /nfs/dbraw/zinc/33/53/01/176335301.db2.gz ONXTWKYITQJSNX-UHFFFAOYSA-N 0 0 287.294 2.901 1 30 CFEFRN Cc1ccc(Oc2ccc(/C(N)=N/O)cn2)c2c1CCC2 ZINC000072185863 176335871 /nfs/dbraw/zinc/33/58/71/176335871.db2.gz XVVKCZYKLSBFGO-UHFFFAOYSA-N 0 0 283.331 2.766 1 30 CFEFRN C=C(OCC(F)(F)[C@H](F)C(F)(F)F)C(C)=O ZINC000086861347 327159188 /nfs/dbraw/zinc/15/91/88/327159188.db2.gz GVXCWIOFPKSNTF-LURJTMIESA-N 0 0 250.138 2.641 2 30 CFEFRN Cc1cccc([O-])c1C(=O)C1=CCC[N@@H+]2CCC[C@@H]12 ZINC000049421804 524703363 /nfs/dbraw/zinc/70/33/63/524703363.db2.gz KNSLYJICIDVPEX-ZDUSSCGKSA-N 0 0 257.333 2.678 1 30 CFEFRN C=C[C@@](C)(O)C[C@@H](O)/C=C(\C)CC/C=C(\C)COC(C)=O ZINC000040935364 560078750 /nfs/dbraw/zinc/07/87/50/560078750.db2.gz RWIWWVYFTIGTBC-LSBUTNNPSA-N 0 0 296.407 2.910 1 30 biogenic,in-vitro CFEFRN C=CCCCCC[C@H]1O[C@@H]1CC#CC#C[C@@H](O)C=C ZINC000013893842 571704656 /nfs/dbraw/zinc/70/46/56/571704656.db2.gz FTXZFRIHQNXZNH-GVDBMIGSSA-N 0 0 258.361 2.834 1 30 endogenous,in-man CFEFRN O=C1c2ccc(O)cc2OC/C1=C\c1cccc(O)c1 ZINC000096917527 185130036 /nfs/dbraw/zinc/13/00/36/185130036.db2.gz CVPOXJHZUQJNIH-IZZDOVSWSA-N 0 0 268.268 2.757 1 30 CFEFRN C=CCOc1ccc(/C=N/c2nc(C)nc(OC)n2)cc1 ZINC000096932900 185132281 /nfs/dbraw/zinc/13/22/81/185132281.db2.gz TXOUBMBEQBOIJB-MHWRWJLKSA-N 0 0 284.319 2.504 1 30 CFEFRN COc1cc(/C=C/[C@H]2CC(=O)C=CO2)cc(OC)c1OC ZINC000084652439 178909129 /nfs/dbraw/zinc/90/91/29/178909129.db2.gz LKXDGRWJMMUOQT-IHVVCDCBSA-N 0 0 290.315 2.597 1 30 CFEFRN C/C=C/CCCCC1=C(C)C(=O)N2CC/C(=N\O)[C@H]2O1 ZINC000103293362 185827485 /nfs/dbraw/zinc/82/74/85/185827485.db2.gz CAWNVSRVNRWMNU-PKPBVPSMSA-N 0 0 278.352 2.816 1 30 CFEFRN CC(C)(C)C12COC(c3ccc(C#N)cc3)(OC1)OC2 ZINC000005351525 170088684 /nfs/dbraw/zinc/08/86/84/170088684.db2.gz SRTDSGMDDPOYGJ-UHFFFAOYSA-N 0 0 273.332 2.778 1 30 CFEFRN CC(C)=C[C@]1(C)/C(=N\O)[C@](C)(CC(C)C)C(=O)N1O ZINC000005497099 170104680 /nfs/dbraw/zinc/10/46/80/170104680.db2.gz RHQKMXIYPDCIJI-OUEDUXPRSA-N 0 0 268.357 2.825 1 30 CFEFRN Fc1ccc(NC(=S)N=NCc2ccccn2)cc1 ZINC000007012864 170262265 /nfs/dbraw/zinc/26/22/65/170262265.db2.gz MHCHIMKDSFZGRT-CXUHLZMHSA-N 0 0 274.324 2.953 1 30 CFEFRN CCCCCC/C(=N\O)c1csc(S(N)(=O)=O)c1 ZINC000013736776 170584508 /nfs/dbraw/zinc/58/45/08/170584508.db2.gz QZNPWHQORFJXJB-JLHYYAGUSA-N 0 0 290.410 2.544 1 30 CFEFRN CO/N=C/c1c(N)ncnc1Oc1ccc2[nH]cc(C)c2c1 ZINC000014949784 170649733 /nfs/dbraw/zinc/64/97/33/170649733.db2.gz HTRQKDMLYNLOMO-IFRROFPPSA-N 0 0 297.318 2.621 1 30 CFEFRN CNc1nccc([C@@H](C#N)c2nc3ccccc3s2)n1 ZINC000028966737 171582562 /nfs/dbraw/zinc/58/25/62/171582562.db2.gz ODCLSTIOISSVGF-SECBINFHSA-N 0 0 281.344 2.783 1 30 CFEFRN COc1c(O)c(C)cc2c1C(=O)C(=O)C=C2C(C)C ZINC000028973197 171582913 /nfs/dbraw/zinc/58/29/13/171582913.db2.gz CUUXUHGKFHFBSP-UHFFFAOYSA-N 0 0 260.289 2.514 1 30 CFEFRN O=C1C=C(c2ccc(O)cc2)C(=O)c2ccccc21 ZINC000036427993 172635372 /nfs/dbraw/zinc/63/53/72/172635372.db2.gz UTGTVDAIRBBAPK-UHFFFAOYSA-N 0 0 250.253 2.855 1 30 CFEFRN Cc1cccc(C#CCNC(=O)c2cccc(Cl)c2)n1 ZINC000038147832 174134509 /nfs/dbraw/zinc/13/45/09/174134509.db2.gz SHRIOHIVCFTIJL-UHFFFAOYSA-N 0 0 284.746 2.825 1 30 CFEFRN CCCCNC(=S)N/N=C\c1c[nH]c2ccccc12 ZINC000040392444 174252403 /nfs/dbraw/zinc/25/24/03/174252403.db2.gz YHYJZTBCDFBCPE-YVLHZVERSA-N 0 0 274.393 2.766 1 30 CFEFRN O=C(NO)C(c1cccc(F)c1)c1cccc(F)c1 ZINC000045286806 175354149 /nfs/dbraw/zinc/35/41/49/175354149.db2.gz OCJJUBQJPOHGBE-UHFFFAOYSA-N 0 0 263.243 2.602 1 30 in-vivo CFEFRN O=c1[nH]c2ccccc2nc1N=NC1CCCCC1 ZINC000045384490 175371051 /nfs/dbraw/zinc/37/10/51/175371051.db2.gz NFIYOKJACXFRFS-UHFFFAOYSA-N 0 0 256.309 2.655 1 30 CFEFRN CC1(C)CCC2=C(O1)c1ccccc1[C@]1(CO1)C2=O ZINC000072173059 176333527 /nfs/dbraw/zinc/33/35/27/176333527.db2.gz SJZYPEHDIVSSAW-MRXNPFEDSA-N 0 0 256.301 2.795 1 30 CFEFRN C=C1[C@H]2[C@@H](CO)C[C@H]([C@@]2(O)OC)[C@]1(C)C1CCCCC1 ZINC000085546518 560070613 /nfs/dbraw/zinc/07/06/13/560070613.db2.gz PCZYUHRDGFHOQY-YYESSZKYSA-N 0 0 280.408 2.722 1 30 biogenic,in-vitro CFEFRN COc1ccc2c(c1)[C@H](O)C1=C(OC(C)(C)CC1)C2=O ZINC000069482098 560078444 /nfs/dbraw/zinc/07/84/44/560078444.db2.gz WQHSRHMFSZYZIL-CYBMUJFWSA-N 0 0 274.316 2.768 1 30 biogenic,in-vitro CFEFRN CO[C@H]1C[C@@H]([C@@H](C)CC(=O)C=C(C)C)C=C[C@@]1(C)O ZINC000015048182 571729186 /nfs/dbraw/zinc/72/91/86/571729186.db2.gz OJBJKMUUDWTVQL-DARAHFNDSA-N 0 0 266.381 2.890 1 30 endogenous,in-man CFEFRN C=C[C@H](O)C#CC#C/C=C/C=C/[C@@H](O)CCCCC ZINC000015269787 571739044 /nfs/dbraw/zinc/73/90/44/571739044.db2.gz ADJNQGJVAJRCCO-DZVMSTEESA-N 0 0 258.361 2.594 1 30 endogenous,in-man CFEFRN CCCCCCCCO[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000043274153 717128479 /nfs/dbraw/zinc/12/84/79/717128479.db2.gz UOJBHVKQUQDVCF-AWEZNQCLSA-O 0 0 274.425 2.913 1 30 CFEFRN CCO/N=C1\C=C(C#Cc2ccccn2)CC[C@H]1F ZINC000095552812 185007770 /nfs/dbraw/zinc/00/77/70/185007770.db2.gz OXITTWFVOBVMDI-GBUWSYLDSA-N 0 0 258.296 2.884 1 30 CFEFRN CCCCC[S@@](=O)C1=CC(=O)c2ccccc2C1=O ZINC000095588960 185013184 /nfs/dbraw/zinc/01/31/84/185013184.db2.gz CUCRNUWFPPSZJP-IBGZPJMESA-N 0 0 276.357 2.888 1 30 CFEFRN C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21 ZINC000095590353 185013822 /nfs/dbraw/zinc/01/38/22/185013822.db2.gz BAQGIZKIYSRPFK-HWLKTZOTSA-N 0 0 250.338 2.532 1 30 CFEFRN C#Cc1cc2c(cc1O)[C@]1(C#N)CC=CC3=CO[C@H](C2)[C@@H]31 ZINC000096916999 185129666 /nfs/dbraw/zinc/12/96/66/185129666.db2.gz NPFWUEHGWPLRSQ-KZNAEPCWSA-N 0 0 275.307 2.550 1 30 CFEFRN C/C(=N/NC(=S)Nc1ccccc1F)c1ccccn1 ZINC000084710307 178918818 /nfs/dbraw/zinc/91/88/18/178918818.db2.gz PMHTWYVKIPHSFS-ZDLGFXPLSA-N 0 0 288.351 2.931 1 30 CFEFRN CC(C)OC(=O)CC(=O)C=Cc1cccc([N+](=O)[O-])c1 ZINC000059204185 346655662 /nfs/dbraw/zinc/65/56/62/346655662.db2.gz SXFZXHSSAJRVJX-VOTSOKGWSA-N 0 0 277.276 2.519 2 30 CFEFRN C=CCn1c2ccccc2n(-c2ccc3c(c2)OCO3)c1=O ZINC000169320940 188658305 /nfs/dbraw/zinc/65/83/05/188658305.db2.gz HWBBRHWTAQZFOX-UHFFFAOYSA-N 0 0 294.310 2.707 1 30 CFEFRN CC(=NNc1nc2cccnc2s1)c1ccccn1 ZINC000005582007 170115734 /nfs/dbraw/zinc/11/57/34/170115734.db2.gz ANMRRQRSIVOLHB-RQZCQDPDSA-N 0 0 269.333 2.922 1 30 CFEFRN C=CCCCCCCCCCO[C@H]1C=C[C@H](O)[C@H](CO)O1 ZINC000005600937 170117972 /nfs/dbraw/zinc/11/79/72/170117972.db2.gz OTXHPQLYQFMHGX-YESZJQIVSA-N 0 0 298.423 2.944 1 30 CFEFRN Cc1nc2c(s1)C(=O)C=C(Nc1ccccc1)C2=O ZINC000005931516 170157198 /nfs/dbraw/zinc/15/71/98/170157198.db2.gz VZPGJVVDMFSGJH-UHFFFAOYSA-N 0 0 270.313 2.827 1 30 CFEFRN C=CCc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CC[C@@H]2C)c1 ZINC000007992033 170312436 /nfs/dbraw/zinc/31/24/36/170312436.db2.gz MPQXXEWWAYKKFX-CQDKDKBSSA-N 0 0 259.349 2.929 1 30 CFEFRN CC(C)C1=Cc2ncc3c(c2C(=O)C1=O)CCCC3 ZINC000013821931 170599414 /nfs/dbraw/zinc/59/94/14/170599414.db2.gz SSOBEYMIQPPSER-UHFFFAOYSA-N 0 0 255.317 2.765 1 30 CFEFRN CN(C)/C(=N\C#N)C1=CC(C)(C)Oc2ccc(C#N)cc21 ZINC000026144023 171472544 /nfs/dbraw/zinc/47/25/44/171472544.db2.gz YMQUCCPMYZRMSD-CYVLTUHYSA-N 0 0 280.331 2.554 1 30 CFEFRN CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccccc2)s1 ZINC000036184999 172501554 /nfs/dbraw/zinc/50/15/54/172501554.db2.gz PFHFJQSRMNXWFZ-LLVKDONJSA-N 0 0 286.356 2.812 1 30 CFEFRN Cc1ccc2sn(/N=C/c3ccco3)c(=O)c2c1 ZINC000038978318 174160642 /nfs/dbraw/zinc/16/06/42/174160642.db2.gz PZWLMEMTWLQNEI-RIYZIHGNSA-N 0 0 258.302 2.847 1 30 CFEFRN C=CCOC1=CS(=O)(=O)O[C@@]1(CC)Cc1ccccc1 ZINC000040380776 174250789 /nfs/dbraw/zinc/25/07/89/174250789.db2.gz VWBAFEOBSUKKIM-HNNXBMFYSA-N 0 0 294.372 2.782 1 30 CFEFRN CCOC(=O)c1cn2c(n1)c(C#N)cc1ccccc12 ZINC000040639520 174363696 /nfs/dbraw/zinc/36/36/96/174363696.db2.gz LTNHTSCFIRHPSI-UHFFFAOYSA-N 0 0 265.272 2.536 1 30 CFEFRN Cc1cccc(C#CC[S@@](=O)c2ccccc2)n1 ZINC000040764186 174397122 /nfs/dbraw/zinc/39/71/22/174397122.db2.gz IXBVIJYDMXBSFT-SFHVURJKSA-N 0 0 255.342 2.549 1 30 CFEFRN COC(=O)/C=C/C(=O)c1nccc2c3ccccc3[nH]c21 ZINC000040979398 174445121 /nfs/dbraw/zinc/44/51/21/174445121.db2.gz IAXJBVZHNNLOND-VOTSOKGWSA-N 0 0 280.283 2.628 1 30 CFEFRN C#Cc1ccc2sc3c([n-]c(C[NH+](C)C)nc3=O)c2c1 ZINC000045284483 175353563 /nfs/dbraw/zinc/35/35/63/175353563.db2.gz VJZFGXCKDFGGEU-UHFFFAOYSA-N 0 0 283.356 2.593 1 30 CFEFRN O=C1C=C(c2ccccc2)C(=O)c2c(O)cccc21 ZINC000071317329 176122259 /nfs/dbraw/zinc/12/22/59/176122259.db2.gz JXLXHUTXJMZVGZ-UHFFFAOYSA-N 0 0 250.253 2.855 1 30 CFEFRN CC(C)N1CCc2nc(C#Cc3cccs3)ccc2C1=O ZINC000071340242 176129781 /nfs/dbraw/zinc/12/97/81/176129781.db2.gz RFXRCZZBJCMZPO-UHFFFAOYSA-N 0 0 296.395 2.950 1 30 CFEFRN O=C(/C=C1/C(=O)Nc2ccc(Cl)cc21)c1cccnc1 ZINC000071341516 176130559 /nfs/dbraw/zinc/13/05/59/176130559.db2.gz KHOAWABCAALLAC-KPKJPENVSA-N 0 0 284.702 2.953 1 30 CFEFRN N/C(=N\O)c1ccnc(Oc2cccc3cnccc32)c1 ZINC000072186057 176335933 /nfs/dbraw/zinc/33/59/33/176335933.db2.gz LQICVXJHUWYISB-UHFFFAOYSA-N 0 0 280.287 2.517 1 30 CFEFRN C=CCSc1nc(Cc2ccccc2)cc(=O)[nH]1 ZINC000049114063 519079642 /nfs/dbraw/zinc/07/96/42/519079642.db2.gz BTKGFBBKKAFJMW-UHFFFAOYSA-N 0 0 258.346 2.639 1 30 CFEFRN CC[C@@H](C=O)NC(=O)c1cccc(C(F)(F)F)c1C ZINC000064549949 522463404 /nfs/dbraw/zinc/46/34/04/522463404.db2.gz PUBQNUADXDRDMZ-VIFPVBQESA-N 0 0 273.254 2.721 1 30 CFEFRN O/N=C(/Cc1cccnc1)c1cc2ccccc2[nH]1 ZINC000066074782 527587517 /nfs/dbraw/zinc/58/75/17/527587517.db2.gz OCUPEUWTCVSVJS-SDXDJHTJSA-N 0 0 251.289 2.984 1 30 CFEFRN C=CC1=CC(=O)[C@@]2(C(=O)OC)[C@H](C)CC[C@@]2(C)[C@@H]1C ZINC000014620017 560223353 /nfs/dbraw/zinc/22/33/53/560223353.db2.gz XEJHIPPQYNXLCZ-NSLUBLRVSA-N 0 0 262.349 2.913 1 30 biogenic,in-vitro CFEFRN COc1cc2[nH]c3c(c2cc1OC)C(=O)C(C)=CC3=O ZINC000038340569 571754247 /nfs/dbraw/zinc/75/42/47/571754247.db2.gz NIRRSVHUEHTZSM-UHFFFAOYSA-N 0 0 271.272 2.510 1 30 endogenous,in-man CFEFRN O=C(CC12C[C@H]3C[C@H](CC(Br)(C3)C1)C2)NO ZINC000095591811 185013671 /nfs/dbraw/zinc/01/36/71/185013671.db2.gz FUICZVPFTXZJDV-LRSDLPTKSA-N 0 0 288.185 2.616 1 30 CFEFRN N#Cc1ccnc(C#Cc2ccc3ccccc3n2)c1 ZINC000095592469 185014391 /nfs/dbraw/zinc/01/43/91/185014391.db2.gz WDPHRCABXIGOAV-UHFFFAOYSA-N 0 0 255.280 2.901 1 30 CFEFRN C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000095592048 185014522 /nfs/dbraw/zinc/01/45/22/185014522.db2.gz VXIKYUAYYCGZSL-SONOJGRGSA-N 0 0 250.338 2.533 1 30 CFEFRN Cc1ccc(/C(=N\NC(=S)N(C)C)c2ccccn2)cc1 ZINC000095594996 185014759 /nfs/dbraw/zinc/01/47/59/185014759.db2.gz MDJKBVJPDYIMIU-OBGWFSINSA-N 0 0 298.415 2.579 1 30 CFEFRN O=S(=O)(c1ccccc1)[C@@H]1O[C@H]1c1ccc(F)cc1 ZINC000096923563 185131707 /nfs/dbraw/zinc/13/17/07/185131707.db2.gz XWZKYLLHUVUNGL-KBPBESRZSA-N 0 0 278.304 2.697 1 30 CFEFRN COc1cc(-c2cccc(C)n2)nc(/C=N/O)c1SC ZINC000096932477 185132035 /nfs/dbraw/zinc/13/20/35/185132035.db2.gz UFSZPVKXDNGQHJ-OVCLIPMQSA-N 0 0 289.360 2.991 1 30 CFEFRN CC(C)[C@@H](C)NC(=O)c1ccc(C#Cc2ccccn2)cn1 ZINC000096933571 185133100 /nfs/dbraw/zinc/13/31/00/185133100.db2.gz QRAJYRQWZBIRRW-CQSZACIVSA-N 0 0 293.370 2.651 1 30 CFEFRN C/C(=N\NC(N)=S)[C@H](C)Oc1ccc(C(C)(C)C)cc1 ZINC000103271154 185824429 /nfs/dbraw/zinc/82/44/29/185824429.db2.gz QWEPRFMKVIITRL-MUOOZZNISA-N 0 0 293.436 2.961 1 30 CFEFRN COc1ccc(C(=O)/C=C/c2ccc[nH]2)cc1OC ZINC000164488281 188624173 /nfs/dbraw/zinc/62/41/73/188624173.db2.gz ALPKMCNVFIQSKZ-VOTSOKGWSA-N 0 0 257.289 2.928 1 30 CFEFRN O=C1C=C(NC2CCCCC2)C(=O)c2ccccc21 ZINC000169303946 188656167 /nfs/dbraw/zinc/65/61/67/188656167.db2.gz YGGOJXQDTQKJNO-UHFFFAOYSA-N 0 0 255.317 2.872 1 30 CFEFRN C=C(COC(C)=O)C[C@H](OC(C)=O)c1ccccc1 ZINC000001615508 169726018 /nfs/dbraw/zinc/72/60/18/169726018.db2.gz NCIXIPOTMJVRED-HNNXBMFYSA-N 0 0 262.305 2.800 1 30 CFEFRN CC1(C)C[C@H](n2ccccc2=O)c2cc(C#N)ccc2O1 ZINC000003784709 169912777 /nfs/dbraw/zinc/91/27/77/169912777.db2.gz LUMQGQSYUGCXSY-AWEZNQCLSA-N 0 0 280.327 2.870 1 30 CFEFRN C=C1[C@@H]2CCC(C)(C)[C@H]1CCC(=O)[C@@H]2C(=O)OC ZINC000005734583 170135419 /nfs/dbraw/zinc/13/54/19/170135419.db2.gz KVUPVDZJHGBEDJ-GMXVVIOVSA-N 0 0 250.338 2.747 1 30 CFEFRN COc1ccc(NC(=O)[C@@H]2CC(C)(C)C=CC2=O)cc1 ZINC000005963709 170163878 /nfs/dbraw/zinc/16/38/78/170163878.db2.gz AYJNNXGJVXIDJJ-CYBMUJFWSA-N 0 0 273.332 2.805 1 30 CFEFRN CC(=NN=c1[nH]c2ccccc2s1)c1cccc[n+]1[O-] ZINC000006041632 170170831 /nfs/dbraw/zinc/17/08/31/170170831.db2.gz QEWOUJWQWZSNCQ-MHWRWJLKSA-N 0 0 284.344 2.766 1 30 CFEFRN COC1=CC(=O)[C@]2(C)[C@H](C1=O)[C@@H](c1ccccc1)[C@@H]2C ZINC000006481813 170204794 /nfs/dbraw/zinc/20/47/94/170204794.db2.gz YZNPDKLMRJVDJS-MWHMUSMRSA-N 0 0 270.328 2.725 1 30 CFEFRN N#Cc1ccccc1/N=c1\ssnc1Cl ZINC000006567778 170214060 /nfs/dbraw/zinc/21/40/60/170214060.db2.gz DLEGQQHRXZEGOQ-XFXZXTDPSA-N 0 0 253.739 2.962 1 30 CFEFRN CCN(CC)C(=O)c1cccc2c1C(=O)C(=O)C(C(C)C)=C2 ZINC000013821911 170599262 /nfs/dbraw/zinc/59/92/62/170599262.db2.gz WSIAVMCTNSMTFQ-UHFFFAOYSA-N 0 0 299.370 2.973 1 30 CFEFRN CN(C)/C(=N\C#N)C1=CC(C)(C)Oc2ccccc21 ZINC000026157805 171473492 /nfs/dbraw/zinc/47/34/92/171473492.db2.gz OOVDMXDKWAVSRF-VKAVYKQESA-N 0 0 255.321 2.682 1 30 CFEFRN O=C1c2ccccc2O/C1=C\c1ccc([N+](=O)[O-])o1 ZINC000027197947 171510182 /nfs/dbraw/zinc/51/01/82/171510182.db2.gz OLSVXAMJDQNRMO-XFFZJAGNSA-N 0 0 257.201 2.804 1 30 CFEFRN C=C[C@H]1CC(=O)c2cc(Br)ccc2O1 ZINC000036374041 172626174 /nfs/dbraw/zinc/62/61/74/172626174.db2.gz QJQVPZKXUBYAPP-QMMMGPOBSA-N 0 0 253.095 2.969 1 30 CFEFRN C=C[C@@]1(O)C(OC)=C[C@H]2C(=O)[C@@H]1[C@H](c1ccccc1)[C@@H]2C ZINC000036381832 172627289 /nfs/dbraw/zinc/62/72/89/172627289.db2.gz QQVWFHAPCZYMRQ-OLIQAWCMSA-N 0 0 284.355 2.682 1 30 CFEFRN C[C@H]1OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21 ZINC000038314365 174139687 /nfs/dbraw/zinc/13/96/87/174139687.db2.gz FKGRMAJNZNSGCJ-SECBINFHSA-N 0 0 267.288 2.583 1 30 CFEFRN CO[C@@H]1OC(=O)c2ccc3c(c21)C(=O)C=CC3(C)C ZINC000040379076 174250332 /nfs/dbraw/zinc/25/03/32/174250332.db2.gz MIQNXDQFAOFYCN-CQSZACIVSA-N 0 0 258.273 2.532 1 30 CFEFRN COC(/C=C/c1ccc(OC)cc1)=C1\C(=O)C=C(C)C1=O ZINC000044221665 175154558 /nfs/dbraw/zinc/15/45/58/175154558.db2.gz ZVUBMKKSRARKLF-XEFXYBBSSA-N 0 0 284.311 2.707 1 30 CFEFRN Oc1csc(NN=CCSc2ccc(Cl)cc2)n1 ZINC000045315267 175357844 /nfs/dbraw/zinc/35/78/44/175357844.db2.gz WXDFFMICIXUJCR-ACAGNQJTSA-N 0 0 299.808 2.637 1 30 CFEFRN COc1ccc2nccc(NN=Cc3cccnc3)c2c1 ZINC000045323821 175359838 /nfs/dbraw/zinc/35/98/38/175359838.db2.gz DGOWVOSCJSZINN-YBFXNURJSA-N 0 0 278.315 2.506 1 30 CFEFRN COC1=C(OC)C(=O)C(C)C(=CCCCCN=[N+]=[N-])C1=O ZINC000072108562 176317017 /nfs/dbraw/zinc/31/70/17/176317017.db2.gz YHVCDTRQFJCZKW-UHFFFAOYSA-N 0 0 293.323 2.830 1 30 CFEFRN CC(C)N/C(=N\O)c1cccnc1OCC(C)(C)C ZINC000072183072 176335194 /nfs/dbraw/zinc/33/51/94/176335194.db2.gz IHADCFRXNJGLQS-UHFFFAOYSA-N 0 0 265.357 2.640 1 30 CFEFRN CC(=O)Nc1ccc(/C=C2\Oc3ccc(O)cc3C2=O)cc1 ZINC000066259590 519708978 /nfs/dbraw/zinc/70/89/78/519708978.db2.gz GQFDLEOLIWUPDJ-PXNMLYILSA-N 0 0 295.294 2.967 1 30 CFEFRN Nc1ccc(/C=C2\Oc3ccc(O)cc3C2=O)cc1 ZINC000066263811 527465531 /nfs/dbraw/zinc/46/55/31/527465531.db2.gz PRWMJXLTPCZMCA-AUWJEWJLSA-N 0 0 253.257 2.591 1 30 CFEFRN C=CC(C)(C)c1cc(OC)c(O)c2oc(=O)ccc12 ZINC000005355904 571688677 /nfs/dbraw/zinc/68/86/77/571688677.db2.gz KATNIMBVOAPAGX-UHFFFAOYSA-N 0 0 260.289 2.971 1 30 endogenous,in-man CFEFRN O=C(/C=C/c1cc(O)cc(O)c1)c1ccc(O)cc1 ZINC000095562805 185009367 /nfs/dbraw/zinc/00/93/67/185009367.db2.gz AYBJSNLFDRZITK-LZCJLJQNSA-N 0 0 256.257 2.700 1 30 CFEFRN N#Cc1c(Cl)nc(SC[C@H]2CO2)nc1-c1ccco1 ZINC000096910355 185128929 /nfs/dbraw/zinc/12/89/29/185128929.db2.gz WDMIUOHRIQMTPC-SSDOTTSWSA-N 0 0 293.735 2.753 1 30 CFEFRN N#Cc1cccc(COc2cc3n(n2)CCCC3)c1 ZINC000096911207 185129350 /nfs/dbraw/zinc/12/93/50/185129350.db2.gz LXNDPFZSKKMZIL-UHFFFAOYSA-N 0 0 253.305 2.670 1 30 CFEFRN N#Cc1ccccc1COc1cc2n(n1)CCCC2 ZINC000096911205 185129516 /nfs/dbraw/zinc/12/95/16/185129516.db2.gz YCWZYFNDCAQXMM-UHFFFAOYSA-N 0 0 253.305 2.670 1 30 CFEFRN N#Cc1ccc(-c2cccc(C#N)c2C#N)cc1C#N ZINC000086863091 393756049 /nfs/dbraw/zinc/75/60/49/393756049.db2.gz YIPXDJSGOXGTQH-UHFFFAOYSA-N 0 0 254.252 2.840 2 30 CFEFRN COc1ccc2c(c1)C(N)=C(c1ccccc1)C2=O ZINC000005503263 170104990 /nfs/dbraw/zinc/10/49/90/170104990.db2.gz BFQAOGRMEXZIBH-UHFFFAOYSA-N 0 0 251.285 2.719 1 30 CFEFRN CCOC(=O)[C@@H]1CCCCc2sc(N)c(C#N)c21 ZINC000005831145 170144940 /nfs/dbraw/zinc/14/49/40/170144940.db2.gz NWPBHWAQSPPVMT-MRVPVSSYSA-N 0 0 264.350 2.575 1 30 CFEFRN Cc1cnc(Cl)nc1[C@@H](C#N)c1nc2ccccc2n1C ZINC000005892924 170150973 /nfs/dbraw/zinc/15/09/73/170150973.db2.gz CLPPLRDNIDGYIK-SNVBAGLBSA-N 0 0 297.749 2.981 1 30 CFEFRN O/N=C1/Nc2cc(Cl)ccc2C(=S)N2CSC[C@H]12 ZINC000006513217 170208239 /nfs/dbraw/zinc/20/82/39/170208239.db2.gz OTVDFGXYQQCOJW-SECBINFHSA-N 0 0 299.808 2.604 1 30 CFEFRN CSc1nncc(C(C)=NNc2ccccc2C)n1 ZINC000007043714 170263902 /nfs/dbraw/zinc/26/39/02/170263902.db2.gz AORBCEMGUXXYDB-YBEGLDIGSA-N 0 0 273.365 2.738 3 30 CFEFRN N#CN=c1sccn1Cc1cnc(Cl)c(N=[N+]=[N-])c1 ZINC000013474388 170553887 /nfs/dbraw/zinc/55/38/87/170553887.db2.gz HIUPYXDRJFEBME-GDNBJRDFSA-N 0 0 291.727 2.970 1 30 CFEFRN CNC(=S)[C@@]1(c2cccnc2)CCCC/C1=C\CO ZINC000013590002 170566650 /nfs/dbraw/zinc/56/66/50/170566650.db2.gz XAOYJOPVVYVUDG-BLMSOEDDSA-N 0 0 276.405 2.770 1 30 CFEFRN S=C(Cc1ccccc1)NN=Cc1ccccn1 ZINC000013589610 170566883 /nfs/dbraw/zinc/56/68/83/170566883.db2.gz KKBRICYCNKVOBG-LFIBNONCSA-N 0 0 255.346 2.987 1 30 CFEFRN COc1ccc2c(c1C(=O)NO)Nc1ccccc1O2 ZINC000036222764 172519854 /nfs/dbraw/zinc/51/98/54/172519854.db2.gz PEFCDANBEACPSU-UHFFFAOYSA-N 0 0 272.260 2.664 1 30 CFEFRN C[C@@H]1OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21 ZINC000038314366 174139409 /nfs/dbraw/zinc/13/94/09/174139409.db2.gz FKGRMAJNZNSGCJ-VIFPVBQESA-N 0 0 267.288 2.583 1 30 CFEFRN O=C1C=C(c2ccc(O)cc2)C(=O)c2cccc(O)c21 ZINC000038920947 174159565 /nfs/dbraw/zinc/15/95/65/174159565.db2.gz AHEPGAVEXASANC-UHFFFAOYSA-N 0 0 266.252 2.560 1 30 CFEFRN Cc1ccc2sn(/N=C/c3ccc(O)cc3)c(=O)c2c1 ZINC000040411035 174254521 /nfs/dbraw/zinc/25/45/21/174254521.db2.gz OAQANDKSMBAHEC-CXUHLZMHSA-N 0 0 284.340 2.959 1 30 CFEFRN CC1(C)CC(=O)C=C(NC(=O)c2ccc(C#N)cc2)C1 ZINC000040424712 174258344 /nfs/dbraw/zinc/25/83/44/174258344.db2.gz MRJOMENQVGBMLO-UHFFFAOYSA-N 0 0 268.316 2.561 1 30 CFEFRN N#Cc1cc(Cn2cncn2)cc(-c2ccc(O)cc2)c1 ZINC000045372653 175365174 /nfs/dbraw/zinc/36/51/74/175365174.db2.gz HNMJZLGWMWGURN-UHFFFAOYSA-N 0 0 276.299 2.571 1 30 CFEFRN O=C(/C=C1\C(=O)Nc2ccccc21)c1cccc(O)c1 ZINC000071318541 176122038 /nfs/dbraw/zinc/12/20/38/176122038.db2.gz PINBWIVHMRTMQV-LCYFTJDESA-N 0 0 265.268 2.611 1 30 CFEFRN O=C(NC1CCCC1)c1ccc(C#Cc2ccccn2)nc1 ZINC000071340262 176129869 /nfs/dbraw/zinc/12/98/69/176129869.db2.gz LVJZZIOJQWCCQZ-UHFFFAOYSA-N 0 0 291.354 2.549 1 30 CFEFRN O/N=C(/c1cccnc1Oc1ccccc1)n1ccnc1 ZINC000072102906 176315778 /nfs/dbraw/zinc/31/57/78/176315778.db2.gz XZHBARXRWYZSJT-JXAWBTAJSA-N 0 0 280.287 2.755 1 30 CFEFRN N/C(=N\O)c1ccc(Oc2cccc3c2CCCC3)nc1 ZINC000072103713 176315990 /nfs/dbraw/zinc/31/59/90/176315990.db2.gz UKBGFSRBVDJRLY-UHFFFAOYSA-N 0 0 283.331 2.847 1 30 CFEFRN C[C@H](CCCCC(=O)Nc1ccccc1)CC(=O)NO ZINC000072128532 176321117 /nfs/dbraw/zinc/32/11/17/176321117.db2.gz MBWDUKWBQMYXDD-GFCCVEGCSA-N 0 0 278.352 2.717 1 30 CFEFRN CC(C)(C)NC(=O)C(=O)/C=C/c1ccc(Cl)cc1 ZINC000072172295 176333358 /nfs/dbraw/zinc/33/33/58/176333358.db2.gz CWPYQUUSMUILJG-RMKNXTFCSA-N 0 0 265.740 2.837 1 30 CFEFRN Cc1ccc(Oc2cc(/C(N)=N/O)ccn2)c2c1CCC2 ZINC000072185695 176335805 /nfs/dbraw/zinc/33/58/05/176335805.db2.gz QCZPJTPMVBFMES-UHFFFAOYSA-N 0 0 283.331 2.766 1 30 CFEFRN CO/N=C(/c1ccc(C(F)(F)F)cc1)c1cnccn1 ZINC000073141727 176454963 /nfs/dbraw/zinc/45/49/63/176454963.db2.gz OXTLQRZGNRUIMD-UNOMPAQXSA-N 0 0 281.237 2.894 1 30 CFEFRN C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@@H](C(=O)OC)[C@H]12 ZINC000095912751 560056971 /nfs/dbraw/zinc/05/69/71/560056971.db2.gz VMOFNEIWZSLTBX-WUTVTWQTSA-N 0 0 290.359 2.950 1 30 biogenic,in-vitro CFEFRN C=C(CCCO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1 ZINC000085549874 560071911 /nfs/dbraw/zinc/07/19/11/560071911.db2.gz NIJKFWMIXHJIEA-VIQHNZTISA-N 0 0 282.424 2.643 1 30 biogenic,in-vitro CFEFRN C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC[C@](C)(OC)[C@@H]12 ZINC000033832499 560088330 /nfs/dbraw/zinc/08/83/30/560088330.db2.gz FPEZUWFYKXYUBY-YGJAXBLXSA-N 0 0 262.349 2.866 1 30 biogenic,in-vitro CFEFRN O=C1C=C([C@H](O)c2cccc(F)c2)C(=O)c2ccccc21 ZINC000095591196 185013604 /nfs/dbraw/zinc/01/36/04/185013604.db2.gz VGFXZSLCZDJXGX-MRXNPFEDSA-N 0 0 282.270 2.865 1 30 CFEFRN N#C[C@]12CC=CC3=CO[C@H](Cc4ccc(O)cc41)[C@@H]32 ZINC000096917432 185129716 /nfs/dbraw/zinc/12/97/16/185129716.db2.gz DBSDSDRBKXAFBQ-BZUAXINKSA-N 0 0 251.285 2.568 1 30 CFEFRN COc1nc(C)nc(/N=C/c2ccc(Cl)cc2)n1 ZINC000096932895 185132247 /nfs/dbraw/zinc/13/22/47/185132247.db2.gz WGGYQEGQZQXVQE-VGOFMYFVSA-N 0 0 262.700 2.593 1 30 CFEFRN N#C[C@H]1SC2=C(S[C@@H]1C#N)C(=O)c1ccccc1C2=O ZINC000035954010 346322281 /nfs/dbraw/zinc/32/22/81/346322281.db2.gz CEPFNUJADGSEQU-NXEZZACHSA-N 0 0 298.348 2.542 2 30 CFEFRN O=[N+]([O-])c1ccc(CN=Nc2cnc3ccccc3n2)cc1 ZINC000103257960 185822793 /nfs/dbraw/zinc/82/27/93/185822793.db2.gz RCDPQUWNUZSDOD-RQZCQDPDSA-N 0 0 293.286 2.984 1 30 CFEFRN N#Cc1cccc(/N=c2/ssnc2Cl)c1 ZINC000100404647 283202515 /nfs/dbraw/zinc/20/25/15/283202515.db2.gz YKOMGEKLHRCUSQ-FMIVXFBMSA-N 0 0 253.739 2.962 1 30 CFEFRN N#C[C@H]1[C@H]2O[C@H]2c2ccccc2N1C(=O)c1ccccc1 ZINC000012726348 134685449 /nfs/dbraw/zinc/68/54/49/134685449.db2.gz VOYWJNWCKFCMPN-HRCADAONSA-N 0 0 276.295 2.679 3 30 CFEFRN c1nc2cc(OC[C@@H]3CO3)ccc2n1-c1ccccc1 ZINC000003832251 169914667 /nfs/dbraw/zinc/91/46/67/169914667.db2.gz ROUJVMUSWKHDGG-CQSZACIVSA-N 0 0 266.300 2.803 1 30 CFEFRN CC(=O)N(O)c1ccc2c(c1)Cc1cc(C#N)ccc1-2 ZINC000005159943 170072191 /nfs/dbraw/zinc/07/21/91/170072191.db2.gz PDWMXZYJYMCFMJ-UHFFFAOYSA-N 0 0 264.284 2.872 1 30 CFEFRN C[C@@]12CCCC[C@]13O[C@@H]3C(=O)[C@@H](C(=O)Nc1ccccc1)C2 ZINC000006491246 170205874 /nfs/dbraw/zinc/20/58/74/170205874.db2.gz JBJKNCZXAMDBFM-UNQWWWNPSA-N 0 0 299.370 2.932 1 30 CFEFRN N#Cc1cccc([C@@]23SCCN2C(=O)c2ccccc23)c1 ZINC000006583035 170215792 /nfs/dbraw/zinc/21/57/92/170215792.db2.gz FJVCNXDVCJZWRQ-KRWDZBQOSA-N 0 0 292.363 2.962 1 30 CFEFRN SCc1ccccc1I ZINC000012503791 170491286 /nfs/dbraw/zinc/49/12/86/170491286.db2.gz KVYARXTXGITUCU-UHFFFAOYSA-N 0 0 250.104 2.721 1 30 in-vivo CFEFRN O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCC1 ZINC000013781664 170593758 /nfs/dbraw/zinc/59/37/58/170593758.db2.gz JBUOTMSLPJQXBQ-HNNXBMFYSA-N 0 0 298.386 2.974 1 30 CFEFRN O=C1Cc2ccccc2N1N=Cc1ccc([N+](=O)[O-])cc1 ZINC000017210199 170730220 /nfs/dbraw/zinc/73/02/20/170730220.db2.gz GIGSBAQYGUSLBJ-YBEGLDIGSA-N 0 0 281.271 2.518 1 30 CFEFRN COc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1 ZINC000027421098 171516790 /nfs/dbraw/zinc/51/67/90/171516790.db2.gz VJHFVFANMITRMR-MDWZMJQESA-N 0 0 284.267 2.723 1 30 CFEFRN Cc1ccc(/C(=N/NC(N)=S)c2cccc(F)c2)cc1 ZINC000029049034 171584612 /nfs/dbraw/zinc/58/46/12/171584612.db2.gz PWOGTTWZSMQARN-JXAWBTAJSA-N 0 0 287.363 2.720 1 30 CFEFRN COc1ccc(/C=N/n2sc3ccccc3c2=O)cc1 ZINC000039173778 174165052 /nfs/dbraw/zinc/16/50/52/174165052.db2.gz GLQWNQHHMDKSNG-MHWRWJLKSA-N 0 0 284.340 2.954 1 30 CFEFRN COc1ccc(CN=Nc2nccc(C(F)(F)F)n2)cc1 ZINC000040379349 174250480 /nfs/dbraw/zinc/25/04/80/174250480.db2.gz WWOQLTXTEWZKBD-QGMBQPNBSA-N 0 0 296.252 2.950 1 30 CFEFRN CC(/C=C/C(=O)NO)=C\[C@]1(C)CCc2ccccc2C1=O ZINC000040576256 174341770 /nfs/dbraw/zinc/34/17/70/174341770.db2.gz YYVRGBYAEQRXSD-XRKVEKLCSA-N 0 0 285.343 2.830 1 30 CFEFRN C[C@@]12C[C@@H]3O[C@H]3C(C)(C)C[C@@H]3O[C@@]3(C)CC[C@H]1O2 ZINC000044388444 175170118 /nfs/dbraw/zinc/17/01/18/175170118.db2.gz DKHWLZDWNCVYPO-SYPGZIFDSA-N 0 0 252.354 2.669 1 30 CFEFRN COc1ccc(-c2c[nH]c3c2C(=O)c2cc[nH]c2C3=O)cc1 ZINC000045291802 175354708 /nfs/dbraw/zinc/35/47/08/175354708.db2.gz GRQLFFMZGBGROO-GFCCVEGCSA-N 0 0 292.294 2.525 1 30 CFEFRN CC(C)NC(=O)c1ccc(C#Cc2ccccc2)nc1 ZINC000071340292 176130382 /nfs/dbraw/zinc/13/03/82/176130382.db2.gz VLHBXYLYULVLGT-UHFFFAOYSA-N 0 0 264.328 2.620 1 30 CFEFRN O=C1C=CC(=O)C1=Cc1ccc(Br)cc1 ZINC000072123294 176320073 /nfs/dbraw/zinc/32/00/73/176320073.db2.gz ZDIMKLZVQCIWNS-UHFFFAOYSA-N 0 0 263.090 2.541 1 30 CFEFRN Cc1cc(C)n(/C(=N\O)c2cccnc2OCC(C)C)n1 ZINC000072184894 176335372 /nfs/dbraw/zinc/33/53/72/176335372.db2.gz NDDCPYIPSPLOAG-JXAWBTAJSA-N 0 0 288.351 2.614 1 30 CFEFRN C=CCc1ccc(Oc2ncccc2/C(N)=N/O)c(OC)c1 ZINC000072183805 176335373 /nfs/dbraw/zinc/33/53/73/176335373.db2.gz ALZNUSBTWGNOSJ-UHFFFAOYSA-N 0 0 299.330 2.706 1 30 CFEFRN CC(=O)Nc1cnc(-c2ccccc2C(C)=O)cn1 ZINC000061907920 518462711 /nfs/dbraw/zinc/46/27/11/518462711.db2.gz ZAQBLPJUJQCRBJ-UHFFFAOYSA-N 0 0 255.277 2.954 3 30 CFEFRN C/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1nccs1 ZINC000049111955 518470677 /nfs/dbraw/zinc/47/06/77/518470677.db2.gz CVWPAZRCJHUNPL-RIYZIHGNSA-N 0 0 291.288 2.632 1 30 CFEFRN COc1ccc(N(C)C(=O)[C@@]23C=CC(=O)C(=C(C)C2)C3)cc1 ZINC000053297230 518666642 /nfs/dbraw/zinc/66/66/42/518666642.db2.gz IFACEXRKFVMXTL-QAPCUYQASA-N 0 0 297.354 2.750 1 30 CFEFRN COc1ccc(S(=O)(=O)[C@@H]2CCC[C@H](S)C2)cc1 ZINC000029469170 581097687 /nfs/dbraw/zinc/09/76/87/581097687.db2.gz CTONTIQKTODDRQ-WCQYABFASA-N 0 0 286.418 2.710 1 30 in-vivo CFEFRN CCCCCCCC[N+](=O)[N-][C@@H](COC)[C@H](C)O ZINC000095571884 185010008 /nfs/dbraw/zinc/01/00/08/185010008.db2.gz WGHHPQYWXONJQE-ULNCKAKWSA-N 0 0 260.378 2.705 1 30 CFEFRN O=S(=O)(c1ccccc1)[C@@H]1O[C@@H]1c1ccc(F)cc1 ZINC000096923565 185131173 /nfs/dbraw/zinc/13/11/73/185131173.db2.gz XWZKYLLHUVUNGL-KGLIPLIRSA-N 0 0 278.304 2.697 1 30 CFEFRN COc1c(O)c(C)cc2c1C1=CC(=O)C(C)(C)C1=CC2=O ZINC000096933044 185131796 /nfs/dbraw/zinc/13/17/96/185131796.db2.gz LFSUFCYQYMSWMN-UHFFFAOYSA-N 0 0 284.311 2.824 1 30 CFEFRN Cc1nn(-c2ccc(Br)cc2)cc1C#N ZINC000096938398 185133020 /nfs/dbraw/zinc/13/30/20/185133020.db2.gz QHTFHKABWLGGDC-UHFFFAOYSA-N 0 0 262.110 2.815 1 30 CFEFRN O=C(NC1CCC1)c1ccc(C#Cc2cccc(F)c2)cn1 ZINC000096933576 185133254 /nfs/dbraw/zinc/13/32/54/185133254.db2.gz MBRBMZOYUZBWLC-UHFFFAOYSA-N 0 0 294.329 2.903 3 30 CFEFRN CCCCCC#C[C@]1(S)C=CC=C[C@@]1(O)OC(C)=O ZINC000205487806 397616318 /nfs/dbraw/zinc/61/63/18/397616318.db2.gz LCHKJCITMQVZIL-LSDHHAIUSA-N 0 0 280.389 2.616 2 30 CFEFRN C=C(C)CNC(=S)N(N)c1ccc2ccccc2c1 ZINC000005601326 170118283 /nfs/dbraw/zinc/11/82/83/170118283.db2.gz VFQSTEBWKZFRJV-UHFFFAOYSA-N 0 0 271.389 2.971 1 30 CFEFRN C=CC[C@@](C)(C(=O)NCCC)C(=O)c1ccccc1O ZINC000005785091 170140293 /nfs/dbraw/zinc/14/02/93/170140293.db2.gz JDEUOAGGIIUPEU-MRXNPFEDSA-N 0 0 275.348 2.684 1 30 CFEFRN C=C(C)CNC(=S)N/N=C/[C@H](C)c1ccccc1 ZINC000006047687 170171844 /nfs/dbraw/zinc/17/18/44/170171844.db2.gz JPLMBOZPESSRCV-SEJMYLSOSA-N 0 0 261.394 2.816 1 30 CFEFRN N#Cc1cccc([C@]23SCCN2C(=O)c2ccccc23)c1 ZINC000006583021 170215590 /nfs/dbraw/zinc/21/55/90/170215590.db2.gz FJVCNXDVCJZWRQ-QGZVFWFLSA-N 0 0 292.363 2.962 1 30 CFEFRN C[C@]12CC=C3C4=C(CC[C@@H]3[C@@H]1CCC2=O)NCCC4=O ZINC000013605681 170568526 /nfs/dbraw/zinc/56/85/26/170568526.db2.gz LUDFBHHEIHKJHG-ZMNCSTGQSA-N 0 0 271.360 2.528 1 30 CFEFRN CC(C)CNc1nc(C#N)nc(Nc2ccccc2)n1 ZINC000013831201 170601956 /nfs/dbraw/zinc/60/19/56/170601956.db2.gz NDLFGRQKSVLYNH-UHFFFAOYSA-N 0 0 268.324 2.555 1 30 CFEFRN COC1(OC)C=CC(=O)C=C1c1nc2ccccc2s1 ZINC000027558749 171521970 /nfs/dbraw/zinc/52/19/70/171521970.db2.gz BFKLOCVPQIILGF-UHFFFAOYSA-N 0 0 287.340 2.808 1 30 CFEFRN Cc1nc2c(OCc3ccccn3)cccn2c1CC#N ZINC000027992465 171542365 /nfs/dbraw/zinc/54/23/65/171542365.db2.gz ZEXLRDVZECGJKO-UHFFFAOYSA-N 0 0 278.315 2.683 1 30 CFEFRN CC1=C(C=CC(=O)C=C2NCCN2)C(C)(C)CCC1 ZINC000028707660 171570988 /nfs/dbraw/zinc/57/09/88/171570988.db2.gz DVGXSTZRBZSXCD-VOTSOKGWSA-N 0 0 260.381 2.673 1 30 CFEFRN Cn1c(C#N)ccc1-c1ccc2c(c1F)C(C)(C)C(=O)N2 ZINC000029133508 171587719 /nfs/dbraw/zinc/58/77/19/171587719.db2.gz SBURKTXWJASIPG-UHFFFAOYSA-N 0 0 283.306 2.933 1 30 CFEFRN COc1cccc(OCC#Cc2ccc(C)cn2)c1 ZINC000038147820 174134396 /nfs/dbraw/zinc/13/43/96/174134396.db2.gz IWIQADUKHWVVCF-UHFFFAOYSA-N 0 0 253.301 2.829 1 30 CFEFRN CCC1(CC)OS(=O)(=O)C=C1OCc1ccccc1 ZINC000040391828 174252115 /nfs/dbraw/zinc/25/21/15/174252115.db2.gz NLMKBNYZQBHMEE-UHFFFAOYSA-N 0 0 282.361 2.963 1 30 CFEFRN COc1cccc(OCC#Cc2cc(C)ccn2)c1 ZINC000040568019 174337896 /nfs/dbraw/zinc/33/78/96/174337896.db2.gz WIBMFCQFPKUTPZ-UHFFFAOYSA-N 0 0 253.301 2.829 1 30 CFEFRN COc1cccc(OCC#Cc2cccc(OC)n2)c1 ZINC000040567464 174338057 /nfs/dbraw/zinc/33/80/57/174338057.db2.gz MMDNGPXFTMGTMH-UHFFFAOYSA-N 0 0 269.300 2.529 1 30 CFEFRN C=CC[C@@]1(O)c2ccccc2N2CC(C)(C)CN=C21 ZINC000040640523 174364542 /nfs/dbraw/zinc/36/45/42/174364542.db2.gz NIZYDEZSTJFYBI-MRXNPFEDSA-N 0 0 256.349 2.709 1 30 CFEFRN CCCCCCC/C=C\[C@H](O)C#CC#C/C=C\CO ZINC000044405265 175171408 /nfs/dbraw/zinc/17/14/08/175171408.db2.gz UECWLXACMXYTFN-HVIKZBMUSA-N 0 0 260.377 2.819 1 30 CFEFRN [O-]/N=C/c1cccc[n+]1Cc1ccc(Br)s1 ZINC000045317304 175358049 /nfs/dbraw/zinc/35/80/49/175358049.db2.gz VIGFSLWMRUUWEP-UHFFFAOYSA-O 0 0 298.185 2.655 1 30 CFEFRN N#Cc1ccc(-c2cc(C#N)cc(Cn3cncn3)c2)cc1 ZINC000045386788 175372826 /nfs/dbraw/zinc/37/28/26/175372826.db2.gz FQURLYAZXGXJHD-UHFFFAOYSA-N 0 0 285.310 2.737 1 30 CFEFRN N#Cc1cccc(-c2cc3cc[nH]c3c(C(N)=O)c2)c1 ZINC000071296915 176112277 /nfs/dbraw/zinc/11/22/77/176112277.db2.gz XTUGPYDOTAWLHI-UHFFFAOYSA-N 0 0 261.284 2.805 1 30 CFEFRN N#Cc1ccc(NC(=S)NC(=N)c2ccccc2)cc1 ZINC000072134903 176322269 /nfs/dbraw/zinc/32/22/69/176322269.db2.gz FZYXIYNRTXBRKH-UHFFFAOYSA-N 0 0 280.356 2.870 3 30 CFEFRN CCN1C(=O)N[C@H](c2cccc(F)c2)C(C(C)=O)=C1C ZINC000072138427 176322866 /nfs/dbraw/zinc/32/28/66/176322866.db2.gz UANWSAUTGIACBR-CQSZACIVSA-N 0 0 276.311 2.775 1 30 CFEFRN C#CCO[P@@](C)(=O)OC(C(F)(F)F)C(F)(F)F ZINC000073196142 176460240 /nfs/dbraw/zinc/46/02/40/176460240.db2.gz XOWVPELMLPDDSD-QGZVFWFLSA-N 0 0 284.092 2.969 1 30 CFEFRN C#CC(C)(C)Oc1ccc(CC(=O)OCC)cc1OC ZINC000059544252 518238842 /nfs/dbraw/zinc/23/88/42/518238842.db2.gz OHGMNXWUHRRESX-UHFFFAOYSA-N 0 0 276.332 2.591 1 30 CFEFRN CC1=C2C[C@](C(=O)Nc3ccccc3)(C=CC2=O)C1 ZINC000053293473 518667464 /nfs/dbraw/zinc/66/74/64/518667464.db2.gz IQCZKVYUJQFPPZ-CJNGLKHVSA-N 0 0 253.301 2.717 1 30 CFEFRN CCO/C(C)=N/c1c(C#N)ncn1Cc1ccccc1 ZINC000049113927 520389426 /nfs/dbraw/zinc/38/94/26/520389426.db2.gz FZNZWWGELMNBJJ-LDADJPATSA-N 0 0 268.320 2.889 1 30 CFEFRN COc1ccc2nccc(NN=Cc3cccnc3)c2c1 ZINC000048308957 525493649 /nfs/dbraw/zinc/49/36/49/525493649.db2.gz DGOWVOSCJSZINN-ODLFYWEKSA-N 0 0 278.315 2.506 1 30 CFEFRN N#Cc1ccc(NC(=O)C2CC2)nc1-c1ccco1 ZINC000049021675 581096454 /nfs/dbraw/zinc/09/64/54/581096454.db2.gz RWRIELQWXMXMNH-UHFFFAOYSA-N 0 0 253.261 2.562 1 30 CFEFRN CO/N=C1/C=C(C#Cc2cccc(C)n2)CC[C@H]1F ZINC000095556020 185008186 /nfs/dbraw/zinc/00/81/86/185008186.db2.gz KHPBLEIENWFRAT-QFVIEVDGSA-N 0 0 258.296 2.802 1 30 CFEFRN N#CCCCc1cn(-c2nc3ccccc3s2)nn1 ZINC000095569213 185010240 /nfs/dbraw/zinc/01/02/40/185010240.db2.gz RHEOBDUGJVGLQQ-UHFFFAOYSA-N 0 0 269.333 2.723 3 30 CFEFRN CCc1ccc(C#Cc2nnn3c2CCCC3)cc1 ZINC000096908067 185128264 /nfs/dbraw/zinc/12/82/64/185128264.db2.gz LNJVBYXZLYKLDW-UHFFFAOYSA-N 0 0 251.333 2.577 1 30 CFEFRN CC1(c2ccc(-c3ccc(C#N)cn3)cc2)COC1 ZINC000096929164 185132273 /nfs/dbraw/zinc/13/22/73/185132273.db2.gz VXNMJIJBPHMKLS-UHFFFAOYSA-N 0 0 250.301 2.908 1 30 CFEFRN NC(=O)c1ccccc1NC=CC(=O)c1ccco1 ZINC000101926571 185763541 /nfs/dbraw/zinc/76/35/41/185763541.db2.gz CATWVIZUGQQYCZ-PBEGFQAWSA-N 0 0 256.261 2.680 1 30 CFEFRN COc1ccc(-c2c[nH]c3c2C(=O)c2cc[nH]c2C3=O)cc1 ZINC000101894229 185762217 /nfs/dbraw/zinc/76/22/17/185762217.db2.gz GRQLFFMZGBGROO-LBPRGKRZSA-N 0 0 292.294 2.525 1 30 CFEFRN CCC1=C(C(C)=O)[C@@H]2CCCCC[C@@H](C(=O)OC)[C@H]2C1=O ZINC000102967907 185800860 /nfs/dbraw/zinc/80/08/60/185800860.db2.gz RXEOEUAEXSBWND-GUTXKFCHSA-N 0 0 292.375 2.850 1 30 CFEFRN C=C1C(=O)C(=O)C([C@H](C)CCC=C(C)C)=C([O-])C1[NH3+] ZINC000102950309 185801000 /nfs/dbraw/zinc/80/10/00/185801000.db2.gz CJBUHDREYCUEBP-SECBINFHSA-N 0 0 263.337 2.566 1 30 CFEFRN CCC/C(=N\C#N)N(C)Cc1ccc(Cl)nc1 ZINC000103182132 185814223 /nfs/dbraw/zinc/81/42/23/185814223.db2.gz NZUSMFWLEAULKT-FOWTUZBSSA-N 0 0 250.733 2.846 1 30 CFEFRN COc1cc(/C(C)=C\[C@@]2(C)O[C@H]2C)oc(=O)c1C ZINC000095914332 290854947 /nfs/dbraw/zinc/85/49/47/290854947.db2.gz DDPXVYKYOAZVRL-CLIKXQIWSA-N 0 0 250.294 2.538 1 30 biogenic,in-vitro CFEFRN CO[C@H]1O[C@]2(OC)C[C@@H]3C=CC(=O)[C@H](C)[C@@]3(C)CC2=C1C ZINC000095914109 290854773 /nfs/dbraw/zinc/85/47/73/290854773.db2.gz NLBGXOVRIUSSEP-PASATYPHSA-N 0 0 292.375 2.840 1 30 biogenic,in-vitro CFEFRN COc1ccccc1-n1c(CS)nc2ccccc2c1=O ZINC000169316429 188657697 /nfs/dbraw/zinc/65/76/97/188657697.db2.gz MSUNVMFMQMUAHB-UHFFFAOYSA-N 0 0 298.367 2.824 1 30 CFEFRN COC(=O)C1=C(c2ccccc2)c2ccccc2C1=O ZINC000000007014 169504995 /nfs/dbraw/zinc/50/49/95/169504995.db2.gz FXQIHDKTUNWVRH-UHFFFAOYSA-N 0 0 264.280 2.858 1 30 CFEFRN O[C@H](CC#C[C@@H](O)c1ccccc1)c1ccccc1 ZINC000000211765 169576632 /nfs/dbraw/zinc/57/66/32/169576632.db2.gz AACXPCUAXFNPCT-IAGOWNOFSA-N 0 0 252.313 2.847 1 30 CFEFRN Cc1cc(=O)n2nc(-c3ccccc3)sc2c1C#N ZINC000003310783 169877180 /nfs/dbraw/zinc/87/71/80/169877180.db2.gz BIHHVGJVOJSEMM-UHFFFAOYSA-N 0 0 267.313 2.603 3 30 CFEFRN C=CC[C@](C#N)(c1ccc(OC)c(OC)c1)c1cnccn1 ZINC000005361263 170089694 /nfs/dbraw/zinc/08/96/94/170089694.db2.gz XTJUGWZPCWGAST-KRWDZBQOSA-N 0 0 295.342 2.880 3 30 CFEFRN C=C[C@@]1(O)CCCC2=C(C(=O)OCC)CC[C@]21C ZINC000005828658 170144539 /nfs/dbraw/zinc/14/45/39/170144539.db2.gz ROQXCBMRMDDVQT-HUUCEWRRSA-N 0 0 250.338 2.747 1 30 CFEFRN COCO[C@@H]1/C=C/CCCCC(=O)[C@H](C)C#CC1 ZINC000005852827 170147206 /nfs/dbraw/zinc/14/72/06/170147206.db2.gz MZBINVXLODRUGH-KEGUIYOVSA-N 0 0 250.338 2.704 1 30 CFEFRN CCOC(=O)c1sc(N=NCc2ccco2)nc1C ZINC000005953100 170161491 /nfs/dbraw/zinc/16/14/91/170161491.db2.gz VXHXOFMJZUBWBO-NTUHNPAUSA-N 0 0 279.321 2.667 1 30 CFEFRN COc1ccc(/C=C2C(=N\O)\C3CCN\2CC3)cc1 ZINC000006230283 170184090 /nfs/dbraw/zinc/18/40/90/170184090.db2.gz GPVWFCAJCLWTPF-MQIHADEYSA-N 0 0 258.321 2.592 3 30 CFEFRN C=CC[C@H]1C=C[C@H](Oc2ccc(F)cc2C)[C@@H](CO)O1 ZINC000007992633 170312662 /nfs/dbraw/zinc/31/26/62/170312662.db2.gz IVVHRORBQRDJGL-CWRNSKLLSA-N 0 0 278.323 2.774 1 30 CFEFRN C=CCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2 ZINC000027320998 171513050 /nfs/dbraw/zinc/51/30/50/171513050.db2.gz MYPTXAZOGDKBCV-NSHDSACASA-N 0 0 286.331 2.581 1 30 CFEFRN CCC/N=C(/c1ccccc1)n1nc(C(=O)OC)cc1C ZINC000029335492 171594540 /nfs/dbraw/zinc/59/45/40/171594540.db2.gz IXCLDKNSQZJFHB-ICFOKQHNSA-N 0 0 285.347 2.683 1 30 CFEFRN CC(C)(C)N(OC(=O)c1ccccc1)C(=O)C(F)(F)F ZINC000040568332 174337928 /nfs/dbraw/zinc/33/79/28/174337928.db2.gz UQWJROYBYXTAQG-UHFFFAOYSA-N 0 0 289.253 2.948 1 30 CFEFRN O=C(/C=C/c1cccc(-c2ccc(O)cc2)c1)NO ZINC000042964650 174928422 /nfs/dbraw/zinc/92/84/22/174928422.db2.gz PEUKSPCAHSCJAC-RUDMXATFSA-N 0 0 255.273 2.578 1 30 CFEFRN CCCCCCC#Cc1cc2cn(C)c(=O)nc2o1 ZINC000044221314 175154710 /nfs/dbraw/zinc/15/47/10/175154710.db2.gz CNQUQDFRFCFBEK-UHFFFAOYSA-N 0 0 258.321 2.848 1 30 CFEFRN COc1ccc2nccc(NN=Cc3cccc(C)n3)c2c1 ZINC000045191986 175326691 /nfs/dbraw/zinc/32/66/91/175326691.db2.gz CODXYXMMETVFKO-YBFXNURJSA-N 0 0 292.342 2.815 1 30 CFEFRN Cc1ccc(SCC=NNC2=NC(=O)[C@@H](C)S2)cc1 ZINC000045258745 175337045 /nfs/dbraw/zinc/33/70/45/175337045.db2.gz VPSPZJZLFVXKIS-QOUOVQQFSA-N 0 0 293.417 2.680 1 30 CFEFRN Cc1ccc(SCC=NNC2=NC(=O)[C@H](C)S2)cc1 ZINC000045258742 175337191 /nfs/dbraw/zinc/33/71/91/175337191.db2.gz VPSPZJZLFVXKIS-IXIHQHOXSA-N 0 0 293.417 2.680 1 30 CFEFRN N#Cc1ccc(-c2ccccc2)cc1Cn1cncn1 ZINC000045367488 175362936 /nfs/dbraw/zinc/36/29/36/175362936.db2.gz FLONINGLEFSGFU-UHFFFAOYSA-N 0 0 260.300 2.865 1 30 CFEFRN C[C@H]1CCCCC1N=Nc1nc2ccccc2[nH]c1=O ZINC000045372209 175364986 /nfs/dbraw/zinc/36/49/86/175364986.db2.gz RWGMQGUBIWNAPM-DWTJURIWSA-N 0 0 270.336 2.901 1 30 CFEFRN CC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O ZINC000072107524 176317280 /nfs/dbraw/zinc/31/72/80/176317280.db2.gz ITPVWOANIWCVEO-RMLVOYDJSA-N 0 0 290.359 2.686 1 30 in-vitro CFEFRN Cn1cc(/C=C/C(=O)C(=O)NC(C)(C)C)c2ccccc21 ZINC000072172261 176333208 /nfs/dbraw/zinc/33/32/08/176333208.db2.gz KJPOIFIKCJINLS-MDZDMXLPSA-N 0 0 284.359 2.675 1 30 CFEFRN N/C(=N\O)c1ccnc(Oc2cccc3c2CCCC3)c1 ZINC000072183242 176335141 /nfs/dbraw/zinc/33/51/41/176335141.db2.gz FYUZJPHWBJXCIY-UHFFFAOYSA-N 0 0 283.331 2.847 1 30 CFEFRN Cn1c2ccccc2s/c1=N\N=C/c1ccccn1 ZINC000012488504 261620981 /nfs/dbraw/zinc/62/09/81/261620981.db2.gz UXZPTGQYQYBVQO-RLAURGBNSA-N 0 0 268.345 2.570 1 30 CFEFRN C=C(C)[C@@H]1CC[C@@H](C)[C@@]12C=C(C(C)(C)O)C(=O)O2 ZINC000095586072 185012781 /nfs/dbraw/zinc/01/27/81/185012781.db2.gz PULYPMUFWFJDDV-ZETOZRRWSA-N 0 0 250.338 2.602 1 30 CFEFRN COc1nc(C)nc(/N=C(\C)c2ccc(C)cc2)n1 ZINC000096932906 185131871 /nfs/dbraw/zinc/13/18/71/185131871.db2.gz DDJPEZRKFALQOV-XNTDXEJSSA-N 0 0 256.309 2.638 1 30 CFEFRN N#Cc1c(N)n(C2N=NC(=S)S2)cc1-c1ccccc1 ZINC000096934141 185133247 /nfs/dbraw/zinc/13/32/47/185133247.db2.gz YRYFKVINUCWTFW-UHFFFAOYSA-N 0 0 299.384 2.738 1 30 CFEFRN C=C[C@H]1Cc2nc(N)nc(N(C)c3ccc(OC)cc3)c2C1 ZINC000096934251 185133378 /nfs/dbraw/zinc/13/33/78/185133378.db2.gz FFYRYDHMGMUZBC-LLVKDONJSA-N 0 0 296.374 2.736 1 30 CFEFRN C=C(C)[C@H]1Cc2c(c(C(C)=O)c(OC)cc2OC)O1 ZINC000103183102 185814269 /nfs/dbraw/zinc/81/42/69/185814269.db2.gz HCOSOTDOGAIVIK-LLVKDONJSA-N 0 0 262.305 2.786 1 30 CFEFRN C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@@H]1c3ccccc3C[C@@H]12 ZINC000145388004 187911702 /nfs/dbraw/zinc/91/17/02/187911702.db2.gz KKWINQJKDMZVSM-YBKUAAOGSA-N 0 0 294.350 2.817 3 30 CFEFRN C#C[C@](O)(c1ccc(OC)cc1)c1ccccc1F ZINC000000314630 169606323 /nfs/dbraw/zinc/60/63/23/169606323.db2.gz LPPROAMGMNJBJR-INIZCTEOSA-N 0 0 256.276 2.703 1 30 CFEFRN COC(=O)C#CC[C@@H]1CCC[C@@H]1C1SCCS1 ZINC000001616211 169725932 /nfs/dbraw/zinc/72/59/32/169725932.db2.gz ZBZCWMFCMVVQJC-QWRGUYRKSA-N 0 0 270.419 2.775 1 30 CFEFRN CCCCCC#C[C@]1(S)C=CC=C[C@]1(O)OC(C)=O ZINC000205487835 397616232 /nfs/dbraw/zinc/61/62/32/397616232.db2.gz LCHKJCITMQVZIL-GJZGRUSLSA-N 0 0 280.389 2.616 2 30 CFEFRN CC1(C)C[C@H](c2cccc[n+]2[O-])c2cc(C#N)ccc2C1=O ZINC000003806076 169913753 /nfs/dbraw/zinc/91/37/53/169913753.db2.gz OTUJEELPIDWJMJ-HNNXBMFYSA-N 0 0 292.338 2.936 1 30 CFEFRN COc1cc(OC)c(C[C@H]2OC2(C)C)c2oc(=O)ccc12 ZINC000005765565 170138430 /nfs/dbraw/zinc/13/84/30/170138430.db2.gz UOEQXGRDVIMHFZ-CYBMUJFWSA-N 0 0 290.315 2.530 1 30 CFEFRN COC1=CC(=CC2C(=O)C(C#N)=C3C=CC=CN32)C=CC1=O ZINC000006372243 170195803 /nfs/dbraw/zinc/19/58/03/170195803.db2.gz ZEGYTRAGABKOSZ-DHZHZOJOSA-N 0 0 292.294 2.569 1 30 CFEFRN C=C(C)CN1Cc2cc(Cl)cc3[nH]c(=O)n(c32)C[C@@H]1C ZINC000006495313 170207046 /nfs/dbraw/zinc/20/70/46/170207046.db2.gz HAXVJXKCQKXHNV-JTQLQIEISA-N 0 0 291.782 2.763 1 30 CFEFRN CC(=O)C(=NNc1ccccc1C#N)Nc1ccccc1 ZINC000013473602 170554412 /nfs/dbraw/zinc/55/44/12/170554412.db2.gz JEQXCIXGMLJKOA-UHFFFAOYSA-N 0 0 278.315 2.794 1 30 CFEFRN CC(C)n1cc(C(=O)c2ccccc2)cc1/C=C/C(=O)NO ZINC000013493187 170556661 /nfs/dbraw/zinc/55/66/61/170556661.db2.gz BOAJVONOQDXLTK-CMDGGOBGSA-N 0 0 298.342 2.819 1 30 CFEFRN C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1OC(C)=O ZINC000026666422 171495261 /nfs/dbraw/zinc/49/52/61/171495261.db2.gz SHTFZJUWZKYTEC-SBDDDAINSA-N 0 0 252.335 2.988 1 30 CFEFRN O=C(Oc1ccccc1)N1C=C(C(=O)C(F)(F)F)CC1 ZINC000026840695 171500921 /nfs/dbraw/zinc/50/09/21/171500921.db2.gz AGFVGQJWSRXSJQ-UHFFFAOYSA-N 0 0 285.221 2.906 1 30 CFEFRN CC(C)(C)C1=CC(=O)c2ccccc2S1(=O)=O ZINC000027194724 171510125 /nfs/dbraw/zinc/51/01/25/171510125.db2.gz AHHAVJAAEOFHJB-UHFFFAOYSA-N 0 0 250.319 2.587 1 30 CFEFRN Cc1cc(COc2cc(C#N)cc(Cl)n2)ccn1 ZINC000036352031 172624590 /nfs/dbraw/zinc/62/45/90/172624590.db2.gz MWMMUKIHNXXNGW-UHFFFAOYSA-N 0 0 259.696 2.889 1 30 in-vitro CFEFRN CCC(=O)O/N=C1\c2ccccc2CCc2ncccc21 ZINC000040764139 174397186 /nfs/dbraw/zinc/39/71/86/174397186.db2.gz YJYQHTKZWAGRQV-HTXNQAPBSA-N 0 0 280.327 2.886 1 30 CFEFRN CC(=O)OC(/C=C/c1ccccc1)=C1\C(=O)C=C(C)C1=O ZINC000044031867 175138915 /nfs/dbraw/zinc/13/89/15/175138915.db2.gz LSTFWGDTUNPCNN-IZCPETMFSA-N 0 0 282.295 2.615 1 30 CFEFRN CCCCCCCC#CC#CCOCC(=O)OC ZINC000044405186 175171563 /nfs/dbraw/zinc/17/15/63/175171563.db2.gz BAQMZDYVSZLNCU-UHFFFAOYSA-N 0 0 250.338 2.543 1 30 CFEFRN CCc1nn(CCO)c(CC)c1Oc1cccc(C#N)c1 ZINC000045302438 175355032 /nfs/dbraw/zinc/35/50/32/175355032.db2.gz LEIYXLSSQXYLEO-UHFFFAOYSA-N 0 0 285.347 2.664 1 30 CFEFRN N#Cc1ccc(-c2ccc(O)cc2)cc1Cn1cncn1 ZINC000045369844 175363937 /nfs/dbraw/zinc/36/39/37/175363937.db2.gz SXMWHJSQHRQLHM-UHFFFAOYSA-N 0 0 276.299 2.571 1 30 CFEFRN NC(=S)NN=C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000045374086 175365492 /nfs/dbraw/zinc/36/54/92/175365492.db2.gz WJJVLYZQFHNJFD-UHFFFAOYSA-N 0 0 291.326 2.550 1 30 CFEFRN O=C1C=CC(=O)C1=Cc1cccc(Br)c1 ZINC000072123383 176319833 /nfs/dbraw/zinc/31/98/33/176319833.db2.gz SHVRARGBBRUDRS-UHFFFAOYSA-N 0 0 263.090 2.541 1 30 CFEFRN O=C(/C=C/C=C/CCCCc1ccc2c(c1)OCO2)NO ZINC000072178511 176334739 /nfs/dbraw/zinc/33/47/39/176334739.db2.gz FKKOKPKLSREYPZ-REBBJWOHSA-N 0 0 289.331 2.746 1 30 CFEFRN N#Cc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1 ZINC000072182786 176335034 /nfs/dbraw/zinc/33/50/34/176335034.db2.gz VSDZKTHBAYAIGU-UHFFFAOYSA-N 0 0 290.326 2.777 1 30 CFEFRN COc1ccc(/C(=N/O)Nc2cccc(C#N)c2)cc1 ZINC000072185569 176335788 /nfs/dbraw/zinc/33/57/88/176335788.db2.gz ZLLIELRLLZGXCT-UHFFFAOYSA-N 0 0 267.288 2.815 1 30 CFEFRN C=C1C(=O)O[C@H]2C[C@@H](C)C(CC[C@@H](C)O)=CC[C@H]12 ZINC000073141456 176455016 /nfs/dbraw/zinc/45/50/16/176455016.db2.gz KQEADOUDJYBGFC-MHWZDGSBSA-N 0 0 250.338 2.602 1 30 CFEFRN C=CCSc1nc(Cc2ccccc2)c(C)c(=O)[nH]1 ZINC000049111169 519080225 /nfs/dbraw/zinc/08/02/25/519080225.db2.gz PKURHNBZLVAUAV-UHFFFAOYSA-N 0 0 272.373 2.947 1 30 CFEFRN CCn1c(-c2ccccc2)nc2c1C(=O)C=CC2=O ZINC000064499406 523083273 /nfs/dbraw/zinc/08/32/73/523083273.db2.gz IZFNOUGWVZSFOV-UHFFFAOYSA-N 0 0 252.273 2.505 1 30 CFEFRN C=CCCCCC[C@H]1O[C@@H]1CC#CC#C[C@H](O)C=C ZINC000001554715 571680081 /nfs/dbraw/zinc/68/00/81/571680081.db2.gz FTXZFRIHQNXZNH-BRWVUGGUSA-N 0 0 258.361 2.834 1 30 endogenous,in-man CFEFRN O=c1[nH]c2ccccc2cc1C=NNc1ccccc1 ZINC000095594330 185013739 /nfs/dbraw/zinc/01/37/39/185013739.db2.gz PGQRPWNRDCTQOG-GZTJUZNOSA-N 0 0 263.300 2.974 1 30 CFEFRN O=C1C=C([C@@H](O)c2cccc(F)c2)C(=O)c2ccccc21 ZINC000095591197 185014410 /nfs/dbraw/zinc/01/44/10/185014410.db2.gz VGFXZSLCZDJXGX-INIZCTEOSA-N 0 0 282.270 2.865 1 30 CFEFRN O=C(Cc1ccc(OCC2CCCCC2)cc1)NO ZINC000095600110 185015181 /nfs/dbraw/zinc/01/51/81/185015181.db2.gz JXSPCGZKTHLWCC-UHFFFAOYSA-N 0 0 263.337 2.694 1 30 CFEFRN CCCC(C#N)(CCC)Nc1nc(Cl)nc(NC)n1 ZINC000096924117 185131154 /nfs/dbraw/zinc/13/11/54/185131154.db2.gz FNJCNAZMZKCEJV-UHFFFAOYSA-N 0 0 282.779 2.841 1 30 CFEFRN C#Cc1cccc(-n2ccc3cc(OC)cc(O)c3c2=O)c1 ZINC000096938022 185133232 /nfs/dbraw/zinc/13/32/32/185133232.db2.gz OATWWGGTLXORJR-UHFFFAOYSA-N 0 0 291.306 2.686 1 30 CFEFRN O=C(N=C1NC(=O)[C@H]2CCCN12)Nc1ccc(Cl)cc1 ZINC000084615006 178904169 /nfs/dbraw/zinc/90/41/69/178904169.db2.gz NNQKAZSLDGWVGR-SNVBAGLBSA-N 0 0 292.726 2.662 1 30 CFEFRN C=C(C)[C@H]1Cc2c(cc(OC)c([C@@H](C)O)c2OC)O1 ZINC000103183128 185814293 /nfs/dbraw/zinc/81/42/93/185814293.db2.gz HBYFLZJSZNWCJG-MWLCHTKSSA-N 0 0 264.321 2.637 1 30 CFEFRN COc1ccc(/C=C\C(=O)c2ccc(O)c(O)c2O)cc1 ZINC000070454599 290856222 /nfs/dbraw/zinc/85/62/22/290856222.db2.gz BYSMNFVBLGSCSW-YWEYNIOJSA-N 0 0 286.283 2.708 1 30 biogenic,in-vitro CFEFRN N#C[C@@]12CCCC[C@H]1C[C@@H]1CCCC[C@@]1(C#N)N2CCO ZINC000169295185 188656262 /nfs/dbraw/zinc/65/62/62/188656262.db2.gz RNEWHZODATUFLG-QAETUUGQSA-N 0 0 287.407 2.590 1 30 CFEFRN CCOC(=O)c1csc(N=NCc2cccs2)n1 ZINC000005196644 170075484 /nfs/dbraw/zinc/07/54/84/170075484.db2.gz OOTXEYCACOGCCQ-WUXMJOGZSA-N 0 0 281.362 2.827 1 30 CFEFRN COc1ccc2c(c1)C(N)=C(c1ccccc1OC)C2=O ZINC000005503264 170104973 /nfs/dbraw/zinc/10/49/73/170104973.db2.gz ZIYQVSVUBYMUKW-UHFFFAOYSA-N 0 0 281.311 2.727 1 30 CFEFRN C=C(C)[C@H]1CC2=C(O1)C(=O)c1c(OC)cccc1C2=O ZINC000013434379 170549857 /nfs/dbraw/zinc/54/98/57/170549857.db2.gz NEIDBWCPHCENLG-GFCCVEGCSA-N 0 0 270.284 2.693 1 30 CFEFRN CC(C)(CCS)CCn1cnc2c1nc(N)[nH]c2=S ZINC000013735775 170584156 /nfs/dbraw/zinc/58/41/56/170584156.db2.gz JNBAIHIYEHDFMN-UHFFFAOYSA-N 0 0 297.453 2.807 1 30 CFEFRN CC1(C)CC(=O)C(C(=O)c2ccccc2)=C(NCCO)C1 ZINC000018029089 170740021 /nfs/dbraw/zinc/74/00/21/170740021.db2.gz PVHAROAOFPCOIJ-QGOAFFKASA-N 0 0 287.359 2.935 1 30 CFEFRN N/C(=N\O)N1Cc2cccc3c(Cl)ccc(c23)C1 ZINC000027768498 171532188 /nfs/dbraw/zinc/53/21/88/171532188.db2.gz IUZMBBCCRGRLDI-UHFFFAOYSA-N 0 0 261.712 2.513 1 30 CFEFRN Cc1nc(C)n(-c2cc(C)c3[nH]c(=O)ccc3c2)c1C#N ZINC000029339514 171594405 /nfs/dbraw/zinc/59/44/05/171594405.db2.gz WMILCBJWTRGZHD-UHFFFAOYSA-N 0 0 278.315 2.511 1 30 CFEFRN C[C@@H](COc1ccccc1)NC(=O)[C@H](C#N)C(C)(C)C ZINC000029339371 171594726 /nfs/dbraw/zinc/59/47/26/171594726.db2.gz RHFCYORLEUNWBK-JSGCOSHPSA-N 0 0 274.364 2.756 1 30 CFEFRN O=c1c2ccccc2sn1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000039129753 174164645 /nfs/dbraw/zinc/16/46/45/174164645.db2.gz HSZSRLZLSJKJMB-OQLLNIDSSA-N 0 0 299.311 2.853 1 30 CFEFRN Cc1cccc(/C(=N/NC(N)=S)c2cccc(F)c2)c1 ZINC000040431335 174260431 /nfs/dbraw/zinc/26/04/31/174260431.db2.gz DKNFZLNSINMVHU-JXAWBTAJSA-N 0 0 287.363 2.720 1 30 CFEFRN CNC(=[NH2+])NCCCCCCCCCCCC(=O)[O-] ZINC000040556796 174331363 /nfs/dbraw/zinc/33/13/63/174331363.db2.gz WKKNVGHNKFEMAT-UHFFFAOYSA-N 0 0 271.405 2.506 1 30 CFEFRN CCc1nn(CCO)c(CC)c1Oc1ccc(C#N)cc1 ZINC000045261802 175337156 /nfs/dbraw/zinc/33/71/56/175337156.db2.gz KEQJXYPJYZYQCG-UHFFFAOYSA-N 0 0 285.347 2.664 1 30 CFEFRN CC(C)(C)COc1ncccc1/C(=N/O)N1CCCC1 ZINC000072184049 176335419 /nfs/dbraw/zinc/33/54/19/176335419.db2.gz WINFUBXBAWCWJO-LGMDPLHJSA-N 0 0 277.368 2.738 1 30 CFEFRN CC1(C)N(O)C2=C(/C(=N/[O-])c3ccccc32)[N+](=O)C1(C)C ZINC000377848901 333188884 /nfs/dbraw/zinc/18/88/84/333188884.db2.gz GWCGJNDPOSWHNG-LFIBNONCSA-O 0 0 288.327 2.588 1 30 CFEFRN COc1ccc2ccc(=O)oc2c1CC(C)(C)C=O ZINC000013398301 571700679 /nfs/dbraw/zinc/70/06/79/571700679.db2.gz VCYVDHAWDPDCKW-UHFFFAOYSA-N 0 0 260.289 2.569 1 30 endogenous,in-man CFEFRN CCCNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1 ZINC000096933553 185132892 /nfs/dbraw/zinc/13/28/92/185132892.db2.gz YLMYPNDHWKVYBT-UHFFFAOYSA-N 0 0 282.318 2.760 1 30 CFEFRN CCO/N=C1\C=C(C#Cc2ccccn2)CC[C@@H]1[18F] ZINC000101558983 185745523 /nfs/dbraw/zinc/74/55/23/185745523.db2.gz OXITTWFVOBVMDI-SQFISVBWSA-N 0 0 257.299 2.884 1 30 CFEFRN C=C(C)n1c2ccccc2n(C(=O)c2ccco2)c1=O ZINC000103203612 185816490 /nfs/dbraw/zinc/81/64/90/185816490.db2.gz UMXRGPWIKQCAQQ-UHFFFAOYSA-N 0 0 268.272 2.575 1 30 CFEFRN O=C(/C=C/c1ccc(Cl)cc1Br)NO ZINC000014980450 170651169 /nfs/dbraw/zinc/65/11/69/170651169.db2.gz ZPZHUDNIWYGUEI-DUXPYHPUSA-N 0 0 276.517 2.621 1 30 CFEFRN CC(=O)O[C@H]1C[C@@H]2O[C@H]3C=C(C)CC[C@]3(C)[C@@]1(C)[C@@]21CO1 ZINC000004808196 170020573 /nfs/dbraw/zinc/02/05/73/170020573.db2.gz HNEGCRMUYSKRRR-KBCNZALWSA-N 0 0 292.375 2.611 3 30 CFEFRN CCOC(=O)C1=CO[C@@](C)(CCc2ccccc2)CC1=O ZINC000005939723 170159027 /nfs/dbraw/zinc/15/90/27/170159027.db2.gz NKLQGZDNGKMBFM-KRWDZBQOSA-N 0 0 288.343 2.814 1 30 CFEFRN CC(NCCC[NH+](C)C)=C1C(=O)c2ccccc2C1=O ZINC000008581003 170341884 /nfs/dbraw/zinc/34/18/84/170341884.db2.gz DYOVNSICAXABNZ-GZTJUZNOSA-N 0 0 272.348 2.565 1 30 CFEFRN COc1ccc(NC(C)=C2C(=O)CSC2=O)cc1 ZINC000013112042 170532344 /nfs/dbraw/zinc/53/23/44/170532344.db2.gz RFVLMUYUFUIKDD-RIYZIHGNSA-N 0 0 263.318 2.873 1 30 CFEFRN CNC(=S)[C@]1(c2ccccc2)CCCC[S@@]1=O ZINC000013650992 170573846 /nfs/dbraw/zinc/57/38/46/170573846.db2.gz AIRRTIUMQQKTBB-CXAGYDPISA-N 0 0 267.419 2.773 1 30 CFEFRN COC1(OC)c2ccccc2C(=O)[C@@]2(CC=C(C)C)O[C@H]21 ZINC000015169568 170658820 /nfs/dbraw/zinc/65/88/20/170658820.db2.gz SAOYFEVDJMYHOM-HZPDHXFCSA-N 0 0 288.343 2.822 1 30 CFEFRN N#C[C@@H](c1ccccc1)[C@@H](N)Sc1ccccc1N ZINC000029306891 171592767 /nfs/dbraw/zinc/59/27/67/171592767.db2.gz PGYGUZVDSJJBOU-WFASDCNBSA-N 0 0 269.373 2.953 1 30 CFEFRN COc1ccc(S(=O)(=O)[C@H]2CCC[C@@H](S)C2)cc1 ZINC000029469167 171599337 /nfs/dbraw/zinc/59/93/37/171599337.db2.gz CTONTIQKTODDRQ-YPMHNXCESA-N 0 0 286.418 2.710 1 30 in-vivo CFEFRN O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\O ZINC000034633957 171846697 /nfs/dbraw/zinc/84/66/97/171846697.db2.gz RJIBTAMXAXHIAN-WAVHTBQISA-N 0 0 295.273 2.793 1 30 CFEFRN O=C1ON=C(c2cccs2)/C1=C/c1ccc(O)c(O)c1 ZINC000034800387 171868323 /nfs/dbraw/zinc/86/83/23/171868323.db2.gz SWVQZYGMUYCFFE-TWGQIWQCSA-N 0 0 287.296 2.504 1 30 CFEFRN COc1cccc(OCC#Cc2ncccc2C)c1 ZINC000040567766 174337893 /nfs/dbraw/zinc/33/78/93/174337893.db2.gz YHDKWCMFTUZPAQ-UHFFFAOYSA-N 0 0 253.301 2.829 1 30 CFEFRN N#C[C@H](Cc1ccc(O)c(O)c1)c1ccc(O)cc1 ZINC000040876748 174427319 /nfs/dbraw/zinc/42/73/19/174427319.db2.gz PMMQNYYDLOENKK-LBPRGKRZSA-N 0 0 255.273 2.653 1 30 CFEFRN COC(=O)[C@H]1C(=O)C=C(Nc2ccc(F)cc2)C[C@H]1C ZINC000040892176 174428943 /nfs/dbraw/zinc/42/89/43/174428943.db2.gz HPTXHKHZLCPGMU-YMTOWFKASA-N 0 0 277.295 2.520 1 30 CFEFRN C=C(C(=O)OC)[C@@H]1CCC2=C[C@H](O)C[C@H](C)[C@@]2(C)C1 ZINC000045348026 175361463 /nfs/dbraw/zinc/36/14/63/175361463.db2.gz SBDFHVASHOFFJD-UOJODKQESA-N 0 0 264.365 2.849 1 30 CFEFRN COc1ccc(OC[C@@]23CC[C@@H](O2)C(C)(C)[C@@H]3C=O)cc1 ZINC000049036680 524971336 /nfs/dbraw/zinc/97/13/36/524971336.db2.gz WDNCNXNWPOELAA-ZMSDIMECSA-N 0 0 290.359 2.847 1 30 CFEFRN Cc1c(O)cc2c(c1O)C(=O)/C(=C/c1ccc(O)cc1)CO2 ZINC000048999054 560085047 /nfs/dbraw/zinc/08/50/47/560085047.db2.gz QQNUVAQAOFSXSN-IZZDOVSWSA-N 0 0 298.294 2.771 1 30 biogenic,in-vitro CFEFRN CCCCC#C[C@@H](O)c1ccc(/C=C\C(=O)OC)o1 ZINC000014884867 571726940 /nfs/dbraw/zinc/72/69/40/571726940.db2.gz LQJHQXFOPADMRA-PRWOLLLXSA-N 0 0 262.305 2.693 1 30 endogenous,in-man CFEFRN CCCC=C=CC(=O)c1ccc(C=CC(=O)OC)o1 ZINC000014884865 571727073 /nfs/dbraw/zinc/72/70/73/571727073.db2.gz YFUCCGZVKDFREC-LUAWRHEFSA-N 0 0 260.289 2.842 1 30 endogenous,in-man CFEFRN C=C1COC(=O)[C@]12C[C@]1(C)[C@H](CCC[C@H]1C)[C@H]2OC(C)=O ZINC000014408620 571705159 /nfs/dbraw/zinc/70/51/59/571705159.db2.gz ZZZDGYZKGIPSPD-AOAXZCBKSA-N 0 0 292.375 2.864 1 30 endogenous,in-man CFEFRN C[C@]12CC[C@@H]3C4=CC(=O)C(=O)C=C4CC[C@@H]3[C@@H]1CCC2=O ZINC000085589267 574416703 /nfs/dbraw/zinc/41/67/03/574416703.db2.gz WFPLOQDPWXNOST-XBPIAWKYSA-N 0 0 284.355 2.796 1 30 endogenous,in-man CFEFRN COc1ccc(S(=O)(=O)[C@@H]2CCC[C@@H](S)C2)cc1 ZINC000029469164 581097616 /nfs/dbraw/zinc/09/76/16/581097616.db2.gz CTONTIQKTODDRQ-DGCLKSJQSA-N 0 0 286.418 2.710 1 30 in-vivo CFEFRN CCN(C)C(=S)N/N=C(\c1ccccc1)c1ccccn1 ZINC000095563965 185010192 /nfs/dbraw/zinc/01/01/92/185010192.db2.gz NNTJNFWYHILKQX-OBGWFSINSA-N 0 0 298.415 2.660 1 30 CFEFRN CCNC(=S)N/N=C(/c1ccccc1)c1cccc(C)n1 ZINC000095589772 185013990 /nfs/dbraw/zinc/01/39/90/185013990.db2.gz IGNGEPOOUNOOGW-CYVLTUHYSA-N 0 0 298.415 2.626 1 30 CFEFRN Cc1nc2ccc(-c3nnc(SCC#N)o3)cc2[nH]1 ZINC000096939220 185133258 /nfs/dbraw/zinc/13/32/58/185133258.db2.gz VJVKIZXEJXZRPC-UHFFFAOYSA-N 0 0 271.305 2.537 1 30 CFEFRN C=C(C)C#Cc1cc(O)c(C#CC(=C)C)c(C=O)c1O ZINC000014715609 290849392 /nfs/dbraw/zinc/84/93/92/290849392.db2.gz HYBMAHHVQYMCBJ-UHFFFAOYSA-N 0 0 266.296 2.766 1 30 biogenic,in-vitro CFEFRN C=C[C@H](c1ccccc1)C1=C[C@@H](OC)C(OC)=C[C@H]1O ZINC000059587661 290851210 /nfs/dbraw/zinc/85/12/10/290851210.db2.gz RCSWDONAIFQYSR-FVQBIDKESA-N 0 0 272.344 2.802 1 30 biogenic,in-vitro CFEFRN CCn1cc(C#N)c(=O)c2ccc(-c3ccncc3)cc21 ZINC000005848258 170146907 /nfs/dbraw/zinc/14/69/07/170146907.db2.gz YXERAGCCCVCFQN-UHFFFAOYSA-N 0 0 275.311 2.955 1 30 CFEFRN Cn1c2ccccc2nc1[C@H](C#N)c1cc(Cl)ncn1 ZINC000005893221 170151231 /nfs/dbraw/zinc/15/12/31/170151231.db2.gz SYJJNVLMYRRKKW-SECBINFHSA-N 0 0 283.722 2.672 1 30 CFEFRN O=C1N=C(NN=Cc2ccccc2)[C@H](c2ccccc2)O1 ZINC000006514358 170208986 /nfs/dbraw/zinc/20/89/86/170208986.db2.gz VFYSBVOGXBKZSI-MPMPPSQCSA-N 0 0 279.299 2.900 1 30 CFEFRN O=C(NCC#CCOCc1ccccc1)c1ccccc1 ZINC000008829514 170356932 /nfs/dbraw/zinc/35/69/32/170356932.db2.gz OAULZWAGULFTJK-UHFFFAOYSA-N 0 0 279.339 2.637 3 30 aggregator CFEFRN CN1c2ccc(C#N)cc2C(c2ccccc2F)=NCC1=O ZINC000013651895 170573709 /nfs/dbraw/zinc/57/37/09/170573709.db2.gz UISYLUSWXGAFAR-UHFFFAOYSA-N 0 0 293.301 2.511 1 30 CFEFRN CCOC(=O)C(=O)C=CC(SC)C(=O)c1ccccc1 ZINC000026664589 171495399 /nfs/dbraw/zinc/49/53/99/171495399.db2.gz SYGFTVZARGFKTC-LBSPPQMYSA-N 0 0 292.356 2.965 1 30 CFEFRN O=C(CS)Nc1cc(-c2cccc(Cl)c2)[nH]n1 ZINC000040423694 174258366 /nfs/dbraw/zinc/25/83/66/174258366.db2.gz WOYKLAIEOXAHDK-UHFFFAOYSA-N 0 0 267.741 2.598 1 30 CFEFRN CN1CCc2nc(C#Cc3ccc(Cl)cc3)ccc2C1=O ZINC000071340527 176130254 /nfs/dbraw/zinc/13/02/54/176130254.db2.gz YRSOFPUWHPWSCI-UHFFFAOYSA-N 0 0 296.757 2.763 1 30 CFEFRN Cn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1 ZINC000072127938 176321404 /nfs/dbraw/zinc/32/14/04/176321404.db2.gz HUSRKXRZWRJFRQ-UHFFFAOYSA-N 0 0 250.257 2.670 1 30 CFEFRN C#CCN(C)Cc1coc(-c2ccccc2OCC)n1 ZINC000072184263 176335237 /nfs/dbraw/zinc/33/52/37/176335237.db2.gz BLSAUKOGTAWBCN-UHFFFAOYSA-N 0 0 270.332 2.805 1 30 CFEFRN C=CCCCCC[C@H]1O[C@H]1CC#CC#C[C@H](O)C=C ZINC000013893840 571704512 /nfs/dbraw/zinc/70/45/12/571704512.db2.gz FTXZFRIHQNXZNH-ZACQAIPSSA-N 0 0 258.361 2.834 1 30 endogenous,in-man CFEFRN C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](CCC[C@@H]1C)[C@H]2OC(C)=O ZINC000014408629 571705099 /nfs/dbraw/zinc/70/50/99/571705099.db2.gz ZZZDGYZKGIPSPD-LVPNJAMISA-N 0 0 292.375 2.864 1 30 endogenous,in-man CFEFRN C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@H]1CCC2=O)C(=O)C(=O)C=C4 ZINC000261498056 571862662 /nfs/dbraw/zinc/86/26/62/571862662.db2.gz REMSDZFYMQQJFD-YVVSIOMPSA-N 0 0 284.355 2.796 1 30 endogenous,in-man CFEFRN S=C(Cc1ccccc1)NN=Cc1cccnc1 ZINC000013589606 581096438 /nfs/dbraw/zinc/09/64/38/581096438.db2.gz CFMSHGCCMISSJH-LFIBNONCSA-N 0 0 255.346 2.987 1 30 CFEFRN O=C1C=C([C@@H](O)CCc2ccccc2)C(=O)c2ccccc21 ZINC000095586779 185012233 /nfs/dbraw/zinc/01/22/33/185012233.db2.gz UQIDEQRTMKTYJV-KRWDZBQOSA-N 0 0 292.334 2.986 1 30 CFEFRN Cc1cccc(/C(=N\NC(=S)N(C)C)c2ccccc2)n1 ZINC000095586330 185013321 /nfs/dbraw/zinc/01/33/21/185013321.db2.gz YFVNYBISLGDILV-SDXDJHTJSA-N 0 0 298.415 2.579 1 30 CFEFRN C=CCN1CCN(c2nc3ccccc3n3cccc23)CC1 ZINC000013766164 136378872 /nfs/dbraw/zinc/37/88/72/136378872.db2.gz UONOIDMXUFHKRP-UHFFFAOYSA-N 0 0 292.386 2.796 1 30 CFEFRN Clc1cc(Br)ccc1NC1=NCCO1 ZINC000103193561 185815244 /nfs/dbraw/zinc/81/52/44/185815244.db2.gz MJYKBVJGCMDTSD-UHFFFAOYSA-N 0 0 275.533 2.710 1 30 CFEFRN N#CCn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000001371509 169696755 /nfs/dbraw/zinc/69/67/55/169696755.db2.gz GGILJQMBUYCAGJ-UHFFFAOYSA-N 0 0 267.332 2.968 3 30 CFEFRN C=CC(=O)CC(=O)C=Cc1ccc(OC)c(OC)c1 ZINC000205469436 397616353 /nfs/dbraw/zinc/61/63/53/397616353.db2.gz XYPIDOFSNZWFKF-RFALSVCPSA-N 0 0 260.289 2.914 2 30 CFEFRN C=CCN1CCNC(=O)c2sc3ccc(OC)cc3c21 ZINC000003647240 169906186 /nfs/dbraw/zinc/90/61/86/169906186.db2.gz MAJHMMINPXTEPO-UHFFFAOYSA-N 0 0 288.372 2.646 1 30 CFEFRN Oc1cccc(/C=N/NC(=S)NC2CCCCC2)c1 ZINC000007013713 170262428 /nfs/dbraw/zinc/26/24/28/170262428.db2.gz GVMJJZTZCKCYTK-XNTDXEJSSA-N 0 0 277.393 2.523 1 30 in-vivo CFEFRN C=CCc1cccc([C@H]2[NH2+][C@@H](C(=O)[O-])CC[C@H]2C)c1 ZINC000007992030 170312462 /nfs/dbraw/zinc/31/24/62/170312462.db2.gz MPQXXEWWAYKKFX-DFBGVHRSSA-N 0 0 259.349 2.929 1 30 CFEFRN O=C1c2ccccc2C(=O)C1=CNCc1ccncc1 ZINC000013468444 170552482 /nfs/dbraw/zinc/55/24/82/170552482.db2.gz ZIFHVAAGLCWOEZ-VCHYOVAHSA-N 0 0 264.284 2.818 1 30 CFEFRN CCN1C(=O)N(C)[C@@H](c2ccccc2)C(C(C)=O)=C1C ZINC000013816585 170597501 /nfs/dbraw/zinc/59/75/01/170597501.db2.gz MVVVOSGPHVDVBN-HNNXBMFYSA-N 0 0 272.348 2.978 3 30 CFEFRN CC1(C)Cc2cccc(Oc3cc(/C(N)=N/O)ccn3)c2O1 ZINC000022265016 171383575 /nfs/dbraw/zinc/38/35/75/171383575.db2.gz DNRWNXUPFDBDCG-UHFFFAOYSA-N 0 0 299.330 2.682 1 30 CFEFRN CC(=O)Oc1cc(C)c(Cl)c2c1C(=O)C=CC2=O ZINC000028871751 171579296 /nfs/dbraw/zinc/57/92/96/171579296.db2.gz VVSLJEVVISWLNW-UHFFFAOYSA-N 0 0 264.664 2.509 1 30 CFEFRN O=C([C@H]1O[C@H]1[C@@H](O)C1CCCCC1)C1CCCCC1 ZINC000029480494 171600457 /nfs/dbraw/zinc/60/04/57/171600457.db2.gz QSJPQXTVKNZDHR-CWRNSKLLSA-N 0 0 266.381 2.844 1 30 CFEFRN C=C(C)[C@@H]1Cc2c(cc(OC)c(C(C)=O)c2OC)O1 ZINC000038294799 174138995 /nfs/dbraw/zinc/13/89/95/174138995.db2.gz SSFIVUQGLLBZRD-NSHDSACASA-N 0 0 262.305 2.786 1 30 CFEFRN C/C(=N/NC(=S)N(C)Cc1ccccc1)c1ccccn1 ZINC000038822536 174156360 /nfs/dbraw/zinc/15/63/60/174156360.db2.gz ZVGFLLUQOKYCJT-AQTBWJFISA-N 0 0 298.415 2.812 1 30 CFEFRN C=C(C(=O)OCCC)[C@@H](O)c1ccc(Br)cc1 ZINC000072180717 176334650 /nfs/dbraw/zinc/33/46/50/176334650.db2.gz UERMLJIDMMCHCB-GFCCVEGCSA-N 0 0 299.164 2.992 1 30 CFEFRN C/C(=N/NC(=S)NC(C)C)c1ccc(Cl)cc1 ZINC000033748355 518450967 /nfs/dbraw/zinc/45/09/67/518450967.db2.gz VVFBIIPNYSGJKH-DHDCSXOGSA-N 0 0 269.801 2.937 1 30 CFEFRN C=CC(C)(C)c1cc2cc(OC)c(O)cc2oc1=O ZINC000015120941 560097977 /nfs/dbraw/zinc/09/79/77/560097977.db2.gz NEUWPSXOYGGGFO-UHFFFAOYSA-N 0 0 260.289 2.971 1 30 endogenous,in-man CFEFRN O=C(/C=C/c1ccccc1O)c1ccc(O)c(O)c1 ZINC000095578773 185011452 /nfs/dbraw/zinc/01/14/52/185011452.db2.gz RPPMXVFLYLWWHN-FNORWQNLSA-N 0 0 256.257 2.700 1 30 CFEFRN C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C#N ZINC000095585566 185013108 /nfs/dbraw/zinc/01/31/08/185013108.db2.gz KWQZARKJYBFQDG-VIFPVBQESA-N 0 0 297.362 2.503 1 30 CFEFRN CCCCCCCCc1cn(CC(=O)OCC)nn1 ZINC000096932327 185132373 /nfs/dbraw/zinc/13/23/73/185132373.db2.gz AJBHKUMKVSQRAR-UHFFFAOYSA-N 0 0 267.373 2.744 1 30 CFEFRN C=C(C)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O ZINC000034625251 290849781 /nfs/dbraw/zinc/84/97/81/290849781.db2.gz MOFCZHBPVDESNO-UHFFFAOYSA-N 0 0 254.241 2.794 1 30 biogenic,in-vitro CFEFRN N#CC(N=Nc1cccc(F)c1)=C(N)N1CCCCCC1 ZINC000100418514 283041554 /nfs/dbraw/zinc/04/15/54/283041554.db2.gz TXVKMIKESSPRPB-KBDCMUJGSA-N 0 0 287.342 2.970 1 30 CFEFRN C=C(C)CNC(=S)N/N=C/[C@@H](C)c1ccccc1 ZINC000006047689 170171637 /nfs/dbraw/zinc/17/16/37/170171637.db2.gz JPLMBOZPESSRCV-HMHNVIDESA-N 0 0 261.394 2.816 1 30 CFEFRN CO/N=C\[C@@H](C#N)c1ncc(C(F)(F)F)cc1Cl ZINC000008672198 170344872 /nfs/dbraw/zinc/34/48/72/170344872.db2.gz LXVBOSFZIQAIKP-BLBPDXRSSA-N 0 0 277.633 2.993 1 30 CFEFRN C=CCCCCC/C=C\[C@@H](O)C#CC#C[C@H](O)C=C ZINC000015269812 170660999 /nfs/dbraw/zinc/66/09/99/170660999.db2.gz OLUQMFYBNOJBQQ-QYRJGMMTSA-N 0 0 258.361 2.594 1 30 biogenic,in-vitro CFEFRN O=C(NO)c1cccc(OCc2ccc3ccccc3n2)c1 ZINC000026487850 171487917 /nfs/dbraw/zinc/48/79/17/171487917.db2.gz CUYGFMXJQORGQR-UHFFFAOYSA-N 0 0 294.310 2.933 1 30 CFEFRN C[C@@H](N=C(NC#N)Nc1cccnc1)c1ccccc1 ZINC000029394716 171596422 /nfs/dbraw/zinc/59/64/22/171596422.db2.gz DIDKFHIXVZJUND-GFCCVEGCSA-N 0 0 265.320 2.681 1 30 CFEFRN COC(=O)[C@H]1C(=O)C=C(N2CCCC2)C[C@H]1c1ccccc1 ZINC000034058645 171830397 /nfs/dbraw/zinc/83/03/97/171830397.db2.gz AACYEUSXTBMXAC-DOTOQJQBSA-N 0 0 299.370 2.512 1 30 CFEFRN CO[C@H]1OC(=O)c2ccc3c(c21)C(=O)C=CC3(C)C ZINC000040379077 174250339 /nfs/dbraw/zinc/25/03/39/174250339.db2.gz MIQNXDQFAOFYCN-AWEZNQCLSA-N 0 0 258.273 2.532 1 30 CFEFRN C#CCC#CCN/N=C/Cc1ccccc1C(F)(F)F ZINC000040390893 174252356 /nfs/dbraw/zinc/25/23/56/174252356.db2.gz KEFMTWZDQYRHJT-UDWIEESQSA-N 0 0 278.277 2.850 1 30 CFEFRN N=C(NO)NN=Cc1c2ccccc2cc2ccccc21 ZINC000071340611 176130504 /nfs/dbraw/zinc/13/05/04/176130504.db2.gz GOCTUGIWXNLYAT-VCHYOVAHSA-N 0 0 278.315 2.830 1 30 CFEFRN Cc1ccc(Oc2ncccc2/C(N)=N/O)c2c1CCC2 ZINC000072102204 176315900 /nfs/dbraw/zinc/31/59/00/176315900.db2.gz HDFJSQQZHMLDBJ-UHFFFAOYSA-N 0 0 283.331 2.766 1 30 CFEFRN COc1ccc2c(c1)O/C(=C\c1ccc(O)c(O)c1)C2=O ZINC000072175723 176333971 /nfs/dbraw/zinc/33/39/71/176333971.db2.gz ONNTWHMBMWIVRU-CHHVJCJISA-N 0 0 284.267 2.723 1 30 CFEFRN CSc1nc(-c2ccccc2Cl)c(C#N)c(=O)n1C ZINC000072178374 176334248 /nfs/dbraw/zinc/33/42/48/176334248.db2.gz MUPWKBGPEGQGPT-UHFFFAOYSA-N 0 0 291.763 2.694 1 30 CFEFRN COc1ccc(C(N)=O)cc1/C=C/c1cccc(C#N)c1 ZINC000073257953 176463698 /nfs/dbraw/zinc/46/36/98/176463698.db2.gz QSMXXLJWMAXSPH-AATRIKPKSA-N 0 0 278.311 2.836 1 30 CFEFRN CC[C@@H]1O[C@@H](c2ccccc2)[C@@H](C)[C@@H]2O[C@@H]2[C@@H]1C(=O)OC ZINC000066113496 523602227 /nfs/dbraw/zinc/60/22/27/523602227.db2.gz WQNUUNNXBMZXLX-UKPORDEJSA-N 0 0 290.359 2.729 1 30 CFEFRN Cc1cccnc1NC(=O)c1cc(F)cc(C#N)c1 ZINC000058498885 525542536 /nfs/dbraw/zinc/54/25/36/525542536.db2.gz ZBQRQBUUNZOVRH-UHFFFAOYSA-N 0 0 255.252 2.653 1 30 CFEFRN Oc1ccc(CC/N=C/c2cc(F)ccc2O)cc1 ZINC000064491728 526343424 /nfs/dbraw/zinc/34/34/24/526343424.db2.gz FEOPHJJMULHJRT-LICLKQGHSA-N 0 0 259.280 2.899 1 30 CFEFRN CCNC(=S)N/N=C(\c1ccc(C)cc1)c1ccccn1 ZINC000095593516 185014671 /nfs/dbraw/zinc/01/46/71/185014671.db2.gz RLGPAZRNGILLNI-XDJHFCHBSA-N 0 0 298.415 2.626 1 30 CFEFRN CCC(C)(C)N=C(Nc1cccnc1)Nc1ncccn1 ZINC000095787197 185028146 /nfs/dbraw/zinc/02/81/46/185028146.db2.gz WWZMIYMLQPGPBH-UHFFFAOYSA-N 0 0 284.367 2.749 1 30 CFEFRN O=C1CS/C(=N/N=C\c2cccnc2)N1c1ccccc1 ZINC000102236916 185773226 /nfs/dbraw/zinc/77/32/26/185773226.db2.gz PFGGLRPJGKOFPA-CMRCDMOWSA-N 0 0 296.355 2.552 1 30 CFEFRN C/C(=N/NC(=S)N1CCc2ccccc21)c1ccccn1 ZINC000169314813 188656682 /nfs/dbraw/zinc/65/66/82/188656682.db2.gz RKBUJYUMRGSWHU-PDGQHHTCSA-N 0 0 296.399 2.743 1 30 CFEFRN CC1(C)C[C@@H](n2ccccc2=O)c2cc(C#N)ccc2O1 ZINC000000024980 169507424 /nfs/dbraw/zinc/50/74/24/169507424.db2.gz LUMQGQSYUGCXSY-CQSZACIVSA-N 0 0 280.327 2.870 1 30 CFEFRN COc1ccc(NC(C)=O)cc1N[C@H](C)CCC#N ZINC000086862409 256811796 /nfs/dbraw/zinc/81/17/96/256811796.db2.gz LJCNCGZXJGHHIE-SNVBAGLBSA-N 0 0 261.325 2.758 2 30 CFEFRN C/C(=N\N=c1/sc2ccccc2n1C)c1ccccn1 ZINC000005163858 170072899 /nfs/dbraw/zinc/07/28/99/170072899.db2.gz GNSNNRDISOSMCP-YKCMSPLYSA-N 0 0 282.372 2.960 3 30 CFEFRN O=C1CCCC2=C1[C@@H](c1ccc3ncccc3c1)NC(=O)N2 ZINC000006189659 170181471 /nfs/dbraw/zinc/18/14/71/170181471.db2.gz PNIXQPQRJXJQTD-MRXNPFEDSA-N 0 0 293.326 2.596 3 30 CFEFRN COCO[C@H]1/C=C/CCCC#C[C@H](C)C(=O)CC1 ZINC000006480655 170204299 /nfs/dbraw/zinc/20/42/99/170204299.db2.gz BWLLOUVOLSIEOO-CYUPMTOZSA-N 0 0 250.338 2.704 1 30 CFEFRN CO/N=C\[C@H](C#N)c1ncc(C(F)(F)F)cc1Cl ZINC000008672199 170344505 /nfs/dbraw/zinc/34/45/05/170344505.db2.gz LXVBOSFZIQAIKP-VEHQUHCSSA-N 0 0 277.633 2.993 1 30 CFEFRN CC(C)CCCCCCC#C/C=C\OC[C@@H](O)CO ZINC000014591139 170638533 /nfs/dbraw/zinc/63/85/33/170638533.db2.gz IOWSKCNRTHBIOJ-DMIOIOJGSA-N 0 0 268.397 2.870 1 30 CFEFRN C=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O ZINC000015254839 170660492 /nfs/dbraw/zinc/66/04/92/170660492.db2.gz SNKIOBXXYUFHJB-ISFSCYEMSA-N 0 0 296.407 2.599 1 30 CFEFRN CC1=CC(=O)[C@H]2[C@@H](C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@]12C ZINC000026490593 171487722 /nfs/dbraw/zinc/48/77/22/171487722.db2.gz VVSBEFCIQGQQPW-RLEWIRTQSA-N 0 0 262.349 2.746 1 30 CFEFRN N#Cc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4 ZINC000028570055 171564305 /nfs/dbraw/zinc/56/43/05/171564305.db2.gz IZNDLEMDWZTYCJ-UHFFFAOYSA-N 0 0 287.322 2.925 1 30 CFEFRN Cc1cccc(C#CCOc2cc(=O)[nH]c3ccccc32)n1 ZINC000038147813 174134495 /nfs/dbraw/zinc/13/44/95/174134495.db2.gz FIRCGTAVXKWHDG-UHFFFAOYSA-N 0 0 290.322 2.662 1 30 CFEFRN Cc1ccc(/C=C2\CC[C@H](CN3CCOCC3)C2=O)cc1 ZINC000038779897 174155467 /nfs/dbraw/zinc/15/54/67/174155467.db2.gz XIKSFHRWHQVHGB-NWNNTGRJSA-N 0 0 285.387 2.690 1 30 CFEFRN C[C@@H]1CCCCCCCCC[C@H](O)C(=O)/C=C/C(=O)O1 ZINC000038980759 174161354 /nfs/dbraw/zinc/16/13/54/174161354.db2.gz RCRUIACHYDRBJM-WLDGIZNKSA-N 0 0 282.380 2.929 1 30 CFEFRN CC(C)CCCC/C=C\C#C/C=C\OC[C@@H](O)CO ZINC000040379282 174250219 /nfs/dbraw/zinc/25/02/19/174250219.db2.gz MACMPNKFCAKIDK-NMMJBCQNSA-N 0 0 266.381 2.646 1 30 CFEFRN C=CC[C@]1(O)c2ccccc2N2CC(C)(C)CN=C21 ZINC000040640520 174364543 /nfs/dbraw/zinc/36/45/43/174364543.db2.gz NIZYDEZSTJFYBI-INIZCTEOSA-N 0 0 256.349 2.709 1 30 CFEFRN O=C(NO)C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000045283761 175353687 /nfs/dbraw/zinc/35/36/87/175353687.db2.gz HHJNWMNXSDYVHL-UHFFFAOYSA-N 0 0 263.243 2.602 1 30 in-vivo CFEFRN Nc1nc(-c2cccnc2)cn1/N=C/c1ccc(F)cc1 ZINC000045358757 175362536 /nfs/dbraw/zinc/36/25/36/175362536.db2.gz AANSYWQKMPCTLK-UFWORHAWSA-N 0 0 281.294 2.549 1 30 CFEFRN N#Cc1cc(Cn2cncn2)cc(-c2ccccc2)c1 ZINC000045369849 175363512 /nfs/dbraw/zinc/36/35/12/175363512.db2.gz WCLSWINUURWEQQ-UHFFFAOYSA-N 0 0 260.300 2.865 1 30 CFEFRN C=C[C@H](CCCCC(=O)Nc1ccccc1)CC(=O)NO ZINC000072127893 176321335 /nfs/dbraw/zinc/32/13/35/176321335.db2.gz ZKRIDNTULCULNK-CYBMUJFWSA-N 0 0 290.363 2.883 1 30 CFEFRN CC(C)COc1ncccc1/C(=N/O)N1CCCCC1 ZINC000072183948 176335303 /nfs/dbraw/zinc/33/53/03/176335303.db2.gz GOWPCOPRXFIHHA-VKAVYKQESA-N 0 0 277.368 2.738 1 30 CFEFRN CC1=C2C[C@H]3C[C@H](CO)[C@@H](CCCO)[C@]2(CC1=O)C3(C)C ZINC000085549674 560071857 /nfs/dbraw/zinc/07/18/57/560071857.db2.gz JUVISUKSYZUMFB-MMQJMDILSA-N 0 0 292.419 2.709 1 30 biogenic,in-vitro CFEFRN CCC[C@@H](O)CC/C=C/C=C/C#CC#CC/C=C\CO ZINC000033829993 560089003 /nfs/dbraw/zinc/08/90/03/560089003.db2.gz YOFDLINQJFOSOX-CTQPCQHFSA-N 0 0 272.388 2.985 1 30 biogenic,in-vitro CFEFRN CC(C)C(=O)S[C@@H](CCS)CCCCC(N)=O ZINC000013542447 560219269 /nfs/dbraw/zinc/21/92/69/560219269.db2.gz XZUKURPVWDTXGE-SNVBAGLBSA-N 0 0 277.455 2.636 1 30 in-vitro CFEFRN CCO/N=C1/C=C(C#Cc2ccccn2)CC[C@H]1F ZINC000095553160 185008190 /nfs/dbraw/zinc/00/81/90/185008190.db2.gz OXITTWFVOBVMDI-QFVIEVDGSA-N 0 0 258.296 2.884 1 30 CFEFRN CC(C)COc1ccc(-c2ccnc(N)n2)cc1C#N ZINC000095583389 185012618 /nfs/dbraw/zinc/01/26/18/185012618.db2.gz MGIOOQAVKZMIGX-UHFFFAOYSA-N 0 0 268.320 2.632 1 30 CFEFRN C=C[C@]1(O)C(OC)=C[C@H]2C(=O)[C@@H]1[C@@H](c1ccccc1)[C@@H]2C ZINC000145469415 187912165 /nfs/dbraw/zinc/91/21/65/187912165.db2.gz QQVWFHAPCZYMRQ-AHIGGXOESA-N 0 0 284.355 2.682 1 30 CFEFRN O[C@H](C#CC[C@H](O)c1ccccc1)c1ccccc1 ZINC000000211767 169576593 /nfs/dbraw/zinc/57/65/93/169576593.db2.gz AACXPCUAXFNPCT-DLBZAZTESA-N 0 0 252.313 2.847 1 30 CFEFRN COC1=CC(=O)c2ccccc2[C@]1(C)C1=NC(C)(C)CO1 ZINC000005741551 170135818 /nfs/dbraw/zinc/13/58/18/170135818.db2.gz NCSACWQKNNBSQT-KRWDZBQOSA-N 0 0 285.343 2.878 1 30 CFEFRN CCOC(=O)C(C(=O)c1ccccc1)=C(N)NC(C)C ZINC000006492158 170205994 /nfs/dbraw/zinc/20/59/94/170205994.db2.gz WAWPFBGNLDGRIN-QINSGFPZSA-N 0 0 276.336 2.651 1 30 CFEFRN C=CC[C@@H]1C=C[C@H](Oc2ccc(F)cc2C)[C@@H](CO)O1 ZINC000007992635 170312586 /nfs/dbraw/zinc/31/25/86/170312586.db2.gz IVVHRORBQRDJGL-VNQPRFMTSA-N 0 0 278.323 2.774 1 30 CFEFRN COc1ccccc1NC(C)=C1C(=O)CSC1=O ZINC000013131085 170535007 /nfs/dbraw/zinc/53/50/07/170535007.db2.gz HXBVOODYKGDVCZ-RIYZIHGNSA-N 0 0 263.318 2.873 1 30 CFEFRN O=C1c2c(O)cc(O)cc2CC=C1c1ccc(O)cc1 ZINC000025758444 171465656 /nfs/dbraw/zinc/46/56/56/171465656.db2.gz GMTRAJSDPMKWDN-UHFFFAOYSA-N 0 0 268.268 2.626 1 30 CFEFRN COC1=CC(=O)c2nc(-c3cccs3)ccc2C1=O ZINC000026288595 171478514 /nfs/dbraw/zinc/47/85/14/171478514.db2.gz QWIIDSLMSLADRE-UHFFFAOYSA-N 0 0 271.297 2.719 1 30 CFEFRN C=C[C@@H]1OC(/C=C\C=C\c2ccccc2)=N[C@H]1CO ZINC000028390555 171557892 /nfs/dbraw/zinc/55/78/92/171557892.db2.gz OMKGAAGLEHDNHH-ZUPSLANMSA-N 0 0 255.317 2.600 1 30 CFEFRN Cc1ccc(N(N=C2NCCO2)c2cccc(O)c2)cc1 ZINC000028526068 171562213 /nfs/dbraw/zinc/56/22/13/171562213.db2.gz HAIKGHUWKLUYNG-UHFFFAOYSA-N 0 0 283.331 2.730 1 30 CFEFRN CC(=NNc1cccc([N+](=O)[O-])c1)c1ccccn1 ZINC000033685868 171817918 /nfs/dbraw/zinc/81/79/18/171817918.db2.gz LZFYMOFNNOUKAT-GDNBJRDFSA-N 0 0 256.265 2.826 1 30 CFEFRN CN(O)C(=O)c1ccc2c(c1)Nc1ccccc1O2 ZINC000036222758 172520026 /nfs/dbraw/zinc/52/00/26/172520026.db2.gz XSKRFNYSQIARTC-UHFFFAOYSA-N 0 0 256.261 2.997 1 30 CFEFRN O=c1c2ccccc2sn1/N=C/c1ccccc1 ZINC000038525824 174143811 /nfs/dbraw/zinc/14/38/11/174143811.db2.gz GSIXUYKTOYNQKI-XNTDXEJSSA-N 0 0 254.314 2.945 1 30 CFEFRN Cc1ccc2sn(/N=C/c3cccc(O)c3)c(=O)c2c1 ZINC000040411841 174254592 /nfs/dbraw/zinc/25/45/92/174254592.db2.gz QSLANJIWZQSENG-CXUHLZMHSA-N 0 0 284.340 2.959 1 30 CFEFRN CCCCCCCCCC(=O)CC(=O)N[C@@H](C)C(=O)OC ZINC000043523523 175062029 /nfs/dbraw/zinc/06/20/29/175062029.db2.gz GICHEGMKPKHVKZ-ZDUSSCGKSA-N 0 0 299.411 2.764 1 30 CFEFRN CCOc1ccccc1/C=N/N=C1\C(=O)Nc2ccccc21 ZINC000045366446 175362849 /nfs/dbraw/zinc/36/28/49/175362849.db2.gz FTXZGHDHYIZUOF-WOJGMQOQSA-N 0 0 293.326 2.861 1 30 CFEFRN COc1cccc(CN=NC(=S)Nc2cccnc2)c1 ZINC000033424854 326900239 /nfs/dbraw/zinc/90/02/39/326900239.db2.gz CEBGMERQJUURQS-SXGWCWSVSA-N 0 0 286.360 2.822 1 30 CFEFRN C=C1CC[C@@H](OC(C)=O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 ZINC000085849863 560066531 /nfs/dbraw/zinc/06/65/31/560066531.db2.gz PQZAVXWUUFLUKB-LJIGWXMPSA-N 0 0 290.359 2.926 1 30 biogenic,in-vitro CFEFRN C=C[C@@H](O)C#CC#C[C@H](O)[C@@H](CCCCCCCC)OC ZINC000085529977 560073535 /nfs/dbraw/zinc/07/35/35/560073535.db2.gz LRNWRHRCWTZGNY-FGTMMUONSA-N 0 0 292.419 2.667 1 30 biogenic,in-vitro CFEFRN C=C(C)[C@H]1C/C=C(\C)[C@@H](O)CC[C@@H]2C[C@H]1OC2=O ZINC000033829786 560088976 /nfs/dbraw/zinc/08/89/76/560088976.db2.gz COEDSYSRVAUHQU-GEHWQCAJSA-N 0 0 250.338 2.602 1 30 biogenic,in-vitro CFEFRN C=CCCCCC[C@H](O)/C=C/C#CC#C[C@@H](O)C=C ZINC000001858779 560185163 /nfs/dbraw/zinc/18/51/63/560185163.db2.gz OVQWXPMFKIYGRC-LHGWUTHLSA-N 0 0 258.361 2.594 1 30 biogenic,in-vitro CFEFRN CC(C)=C/C=C\C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000013335176 560214500 /nfs/dbraw/zinc/21/45/00/560214500.db2.gz MQGKFAGKLNYJRE-HYXAFXHYSA-N 0 0 270.284 2.926 1 30 biogenic,in-vitro CFEFRN CCCCC#C[C@H](O)c1ccc(/C=C\C(=O)OC)o1 ZINC000014884869 571726821 /nfs/dbraw/zinc/72/68/21/571726821.db2.gz LQJHQXFOPADMRA-FUWURINLSA-N 0 0 262.305 2.693 1 30 endogenous,in-man CFEFRN C=CCCCCC[C@H]1O[C@H]1CC#CC#C[C@@H](O)C=C ZINC000013893837 571704298 /nfs/dbraw/zinc/70/42/98/571704298.db2.gz FTXZFRIHQNXZNH-BBWFWOEESA-N 0 0 258.361 2.834 1 30 endogenous,in-man CFEFRN CO[C@H]1C[C@H]([C@@H](C)CC(=O)C=C(C)C)C=C[C@@]1(C)O ZINC000015048188 571729204 /nfs/dbraw/zinc/72/92/04/571729204.db2.gz OJBJKMUUDWTVQL-LQKXBSAESA-N 0 0 266.381 2.890 1 30 endogenous,in-man CFEFRN CN(C)C(=S)N/N=C/c1cccc2ccccc12 ZINC000082158256 177925424 /nfs/dbraw/zinc/92/54/24/177925424.db2.gz KFJRWGIHXVYMEM-XNTDXEJSSA-N 0 0 257.362 2.610 1 30 CFEFRN CCCCCCCc1c(C)n(O)c(C)c(N)c1=O ZINC000095585709 185012070 /nfs/dbraw/zinc/01/20/70/185012070.db2.gz RXBRWWGLXPHLGZ-UHFFFAOYSA-N 0 0 252.358 2.798 1 30 CFEFRN N#CCN(CC#N)c1ccc([N+](=O)[O-])c2ccccc21 ZINC000095593852 185014312 /nfs/dbraw/zinc/01/43/12/185014312.db2.gz BDNPVNGTJNKONP-UHFFFAOYSA-N 0 0 266.260 2.602 1 30 CFEFRN Cc1ccc(C)n1-c1[nH]nc(N2CCCCC2)c1C#N ZINC000096928501 185131728 /nfs/dbraw/zinc/13/17/28/185131728.db2.gz HSPIFGSNFJEFFC-UHFFFAOYSA-N 0 0 269.352 2.679 1 30 CFEFRN COc1cc(-c2cc(C)ccn2)nc(/C=N/O)c1SC ZINC000096932478 185132308 /nfs/dbraw/zinc/13/23/08/185132308.db2.gz PTTVKICEMNBDDQ-LZYBPNLTSA-N 0 0 289.360 2.991 1 30 CFEFRN COc1ccc(/C=C/[C@@H]2CC(=O)C=CO2)cc1OC ZINC000084652411 178909651 /nfs/dbraw/zinc/90/96/51/178909651.db2.gz PGCSDHCWFKTIKR-MASHWEEQSA-N 0 0 260.289 2.589 1 30 CFEFRN C/C(=N\NC(N)=S)[C@@H](C)Oc1ccc(C(C)(C)C)cc1 ZINC000103271156 185823809 /nfs/dbraw/zinc/82/38/09/185823809.db2.gz QWEPRFMKVIITRL-JDAJCMJVSA-N 0 0 293.436 2.961 1 30 CFEFRN Cc1ccc([C@@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000214944 169577471 /nfs/dbraw/zinc/57/74/71/169577471.db2.gz PMZUADGDEXJXKG-HNNXBMFYSA-N 0 0 284.359 2.992 1 30 CFEFRN C/C(=N/OC(=O)c1ccccc1F)c1nccs1 ZINC000005624689 170121463 /nfs/dbraw/zinc/12/14/63/170121463.db2.gz QCDCIOIHSPGEJE-NVNXTCNLSA-N 0 0 264.281 2.863 1 30 CFEFRN Cc1nc2c(s1)C(=O)C=C(Nc1ccc(F)cc1)C2=O ZINC000006523588 170210026 /nfs/dbraw/zinc/21/00/26/170210026.db2.gz CXCRSXVWTPUISS-UHFFFAOYSA-N 0 0 288.303 2.966 1 30 CFEFRN C=CCc1cccc([C@H]2[NH2+][C@@H](C(=O)[O-])CC[C@@H]2C)c1 ZINC000007992031 170312384 /nfs/dbraw/zinc/31/23/84/170312384.db2.gz MPQXXEWWAYKKFX-GLQYFDAESA-N 0 0 259.349 2.929 1 30 CFEFRN O=C1CS/C(=N\N=C\c2cccnc2)N1c1ccccc1 ZINC000012376749 170481115 /nfs/dbraw/zinc/48/11/15/170481115.db2.gz PFGGLRPJGKOFPA-JWEBSOCCSA-N 0 0 296.355 2.552 1 30 CFEFRN C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](OC(C)=O)C[C@H]3C(=C)CC[C@@H]12 ZINC000013585439 170566364 /nfs/dbraw/zinc/56/63/64/170566364.db2.gz GKMFOEIZCLMZDE-QXKUPLGCSA-N 0 0 288.343 2.558 1 30 biogenic,in-vitro CFEFRN CCN1C(=O)N[C@@H](c2cccs2)C(C(C)=O)=C1C ZINC000013816506 170597307 /nfs/dbraw/zinc/59/73/07/170597307.db2.gz DLFIRNWWFGFKSS-LBPRGKRZSA-N 0 0 264.350 2.697 3 30 CFEFRN Cc1nc2c(OCc3ccoc3)cccn2c1CC#N ZINC000027993084 171543161 /nfs/dbraw/zinc/54/31/61/171543161.db2.gz UQXLVSWSVWUNBG-UHFFFAOYSA-N 0 0 267.288 2.881 1 30 CFEFRN OCCCCC#Cc1ccccc1C#Cc1ccccn1 ZINC000028648745 171569139 /nfs/dbraw/zinc/56/91/39/171569139.db2.gz NALHGNQERBQPBN-UHFFFAOYSA-N 0 0 275.351 2.996 1 30 CFEFRN Cc1ccc2sn(/N=C/c3ccccc3O)c(=O)c2c1 ZINC000039173779 174165044 /nfs/dbraw/zinc/16/50/44/174165044.db2.gz ADSWNZVPAWYURN-CXUHLZMHSA-N 0 0 284.340 2.959 1 30 CFEFRN N#Cc1ccc(-c2cnc3c(cccc3C(N)=O)c2)cc1 ZINC000040934496 174436676 /nfs/dbraw/zinc/43/66/76/174436676.db2.gz YPRXWWMYARFAIR-UHFFFAOYSA-N 0 0 273.295 2.872 1 30 CFEFRN N#Cc1cc(Cn2cncn2)ccc1-c1ccc(O)cc1 ZINC000045389561 175374127 /nfs/dbraw/zinc/37/41/27/175374127.db2.gz ZMKCRRLEHLZBPU-UHFFFAOYSA-N 0 0 276.299 2.571 1 30 CFEFRN S=C(N/N=C1/C[C@H]2CC=C[C@@H]12)NC1CCCCC1 ZINC000035418450 304848948 /nfs/dbraw/zinc/84/89/48/304848948.db2.gz UFVKCCIMTCMUOY-KTIPYJLNSA-N 0 0 263.410 2.735 1 30 CFEFRN C[C@@H]1[C@@H](c2ccccc2)[C@H]2C(=O)[C@@H]1C(C)C(=O)C2=O ZINC000195495038 535239284 /nfs/dbraw/zinc/23/92/84/535239284.db2.gz WLSYARRHXDDHHS-WTFGDDLMSA-N 0 0 256.301 2.636 1 30 CFEFRN C=CCCCCC/C=C\[C@@H](O)C#CC#C[C@H]1O[C@@H]1C ZINC000066251522 560050680 /nfs/dbraw/zinc/05/06/80/560050680.db2.gz HEYJULODWUSFKN-QAOWERKWSA-N 0 0 258.361 2.834 1 30 biogenic,in-vitro CFEFRN C=C1[C@H]2[C@H](CO)C[C@](C=O)([C@H]2OC)[C@]1(C)C1CCCC1 ZINC000085546581 560070626 /nfs/dbraw/zinc/07/06/26/560070626.db2.gz IKOCTVOXCCKIMD-SRQBIAJPSA-N 0 0 278.392 2.581 1 30 biogenic,in-vitro CFEFRN C=C[C@H](c1ccccc1O)C1=C[C@@H](O)C(OC)=C[C@H]1OC ZINC000059589398 560082475 /nfs/dbraw/zinc/08/24/75/560082475.db2.gz RQQSLXUCJLIPLR-HFBAOOFYSA-N 0 0 288.343 2.508 1 30 biogenic,in-vitro CFEFRN C=C[C@H](c1ccccc1)C1=C[C@@H](O)C(OC)=C[C@H]1OC ZINC000059586095 560082985 /nfs/dbraw/zinc/08/29/85/560082985.db2.gz QQGGSHHUYFTCGH-FVQBIDKESA-N 0 0 272.344 2.802 1 30 biogenic,in-vitro CFEFRN COc1cc2oc(=O)ccc2c(OC)c1C[C@H]1OC1(C)C ZINC000014767816 560225948 /nfs/dbraw/zinc/22/59/48/560225948.db2.gz DZSSBQWTSOMKDI-CYBMUJFWSA-N 0 0 290.315 2.530 1 30 biogenic,in-vitro CFEFRN C=C[C@H](O)C#CC#C/C=C/C=C/[C@H](O)CCCCC ZINC000015269784 571739052 /nfs/dbraw/zinc/73/90/52/571739052.db2.gz ADJNQGJVAJRCCO-CMQMQTPOSA-N 0 0 258.361 2.594 1 30 endogenous,in-man CFEFRN NC(=S)N/N=C1\c2ccccc2-c2[nH]c3ccccc3c21 ZINC000095586817 185012591 /nfs/dbraw/zinc/01/25/91/185012591.db2.gz GXOCLDMODSZWEN-XDJHFCHBSA-N 0 0 292.367 2.734 1 30 CFEFRN N#Cc1ccccc1C(=NNc1ccccc1)C(N)=O ZINC000095589071 185012909 /nfs/dbraw/zinc/01/29/09/185012909.db2.gz AFIWMQUFVBTQNH-HLAUDOPJSA-N 0 0 264.288 2.869 1 30 CFEFRN C=C(COC(=O)C(C)C)[C@H]1Cc2cc(C(C)=O)ccc2O1 ZINC000095589842 185013575 /nfs/dbraw/zinc/01/35/75/185013575.db2.gz IEJZMLNAZVFEDH-MRXNPFEDSA-N 0 0 288.343 2.948 1 30 CFEFRN CC1(C)CC(=O)C2=C(C1)[C@@H](O)[C@]1(C)CC(C)(C)C[C@@]2(O)C1 ZINC000098083807 185684605 /nfs/dbraw/zinc/68/46/05/185684605.db2.gz FGAPECPUQXCWHI-ZTFGCOKTSA-N 0 0 292.419 2.994 1 30 CFEFRN Cc1ncc([N+](=O)[O-])n1CC/N=C/c1ccccc1Cl ZINC000103217484 185817098 /nfs/dbraw/zinc/81/70/98/185817098.db2.gz SMXXYSPRIGMCMA-OVCLIPMQSA-N 0 0 292.726 2.872 1 30 CFEFRN CC(C)/C(=N\C#N)N(C)Cc1ccc(Cl)nc1 ZINC000103180788 185813982 /nfs/dbraw/zinc/81/39/82/185813982.db2.gz YPDQKWNPGRNLNW-FOWTUZBSSA-N 0 0 250.733 2.702 1 30 CFEFRN CO[C@@]1(C)C=C[C@@H]([C@@H](C)CC(=O)C=C(C)C)C[C@@H]1O ZINC000033832512 290854032 /nfs/dbraw/zinc/85/40/32/290854032.db2.gz XQXANAYBQDKOBU-XRGAULLZSA-N 0 0 266.381 2.890 1 30 biogenic,in-vitro CFEFRN c1ccc(C(N=Nc2ccccn2)c2cccnn2)cc1 ZINC000005933996 170157940 /nfs/dbraw/zinc/15/79/40/170157940.db2.gz VPFCERLFGVKDAW-PGMHBOJBSA-N 0 0 275.315 2.736 1 30 CFEFRN CCCN(CCC)C(=S)N/N=C(/C)c1ccccn1 ZINC000006138611 170178987 /nfs/dbraw/zinc/17/89/87/170178987.db2.gz AFPPMALWQHDSCL-VBKFSLOCSA-N 0 0 278.425 2.802 1 30 CFEFRN O=C1C=C(Nc2cccc(F)c2)C(=O)c2scnc21 ZINC000006534937 170211323 /nfs/dbraw/zinc/21/13/23/170211323.db2.gz AXNGQEZAYNTUEM-UHFFFAOYSA-N 0 0 274.276 2.657 1 30 CFEFRN CC(C)=C1Oc2c(ccc3c2[C@H](O)O[C@H](C)C3)C1=O ZINC000014681764 170642339 /nfs/dbraw/zinc/64/23/39/170642339.db2.gz LSQCSEQTJDZMSO-ANRSDYALSA-N 0 0 260.289 2.508 1 30 CFEFRN Cn1c(C#N)ncc1-c1ccc2c(c1)C(C)(C)OC(=O)N2 ZINC000026282012 171478405 /nfs/dbraw/zinc/47/84/05/171478405.db2.gz MHYVAHFKRGRNAY-UHFFFAOYSA-N 0 0 282.303 2.756 1 30 CFEFRN O=C1C=C(Nc2cccc(F)c2)C(=O)c2cnccc21 ZINC000026501155 171488702 /nfs/dbraw/zinc/48/87/02/171488702.db2.gz LLNIKPBPXDGIAL-UHFFFAOYSA-N 0 0 268.247 2.596 1 30 CFEFRN N#Cc1cc(NC(=S)c2ccccn2)ccc1F ZINC000026998104 171505900 /nfs/dbraw/zinc/50/59/00/171505900.db2.gz NJQHLKIVVUNHQN-UHFFFAOYSA-N 0 0 257.293 2.880 1 30 CFEFRN C=C1C=C(CCC(=O)OC)C(=O)O[C@H]1CCCCC ZINC000040845135 174419180 /nfs/dbraw/zinc/41/91/80/174419180.db2.gz MOCFLYVFKGZCJW-ZDUSSCGKSA-N 0 0 266.337 2.928 1 30 CFEFRN C=C[C@@](C)(O)C/C=C/[C@@](C)(O)CC[C@@H](OC(C)=O)C(=C)C ZINC000040865191 174426404 /nfs/dbraw/zinc/42/64/04/174426404.db2.gz VUYGYGVRRRWIRQ-MAEFMKOSSA-N 0 0 296.407 2.909 1 30 CFEFRN CCCCCCC/C=C\[C@H](O)C#CC#CC(=O)CCOC ZINC000044431241 175175609 /nfs/dbraw/zinc/17/56/09/175175609.db2.gz FJWBUWYAOLZOKU-GKUQOKNUSA-N 0 0 290.403 2.876 1 30 biogenic,in-vitro CFEFRN NC(=S)NN=C(c1cccc(F)c1)c1cccc(F)c1 ZINC000045369328 175363951 /nfs/dbraw/zinc/36/39/51/175363951.db2.gz OBIMSARJMGBMKZ-UHFFFAOYSA-N 0 0 291.326 2.550 1 30 in-vivo CFEFRN O=C(NC1CCCC1)c1ccc(C#Cc2cccnc2)nc1 ZINC000071331494 176124774 /nfs/dbraw/zinc/12/47/74/176124774.db2.gz YYCJVMDCFGFZEP-UHFFFAOYSA-N 0 0 291.354 2.549 1 30 CFEFRN Cc1ccc(NC(=O)c2cc(F)cc(C#N)c2)nc1 ZINC000071341910 176130469 /nfs/dbraw/zinc/13/04/69/176130469.db2.gz JEDUIRYTLKUMNO-UHFFFAOYSA-N 0 0 255.252 2.653 1 30 CFEFRN O=C1c2c(cccc2O)O/C1=C\c1ccccc1O ZINC000072106467 176316255 /nfs/dbraw/zinc/31/62/55/176316255.db2.gz SZBFHRLWSNTSOU-JYRVWZFOSA-N 0 0 254.241 2.714 1 30 CFEFRN CO/N=C(\c1ccc(C(F)(F)F)cc1)c1cnccn1 ZINC000072141527 176323302 /nfs/dbraw/zinc/32/33/02/176323302.db2.gz OXTLQRZGNRUIMD-XDHOZWIPSA-N 0 0 281.237 2.894 1 30 CFEFRN CC(C)(C)NC(=O)C(=O)/C=C/c1c[nH]c2ccccc12 ZINC000072170964 176332987 /nfs/dbraw/zinc/33/29/87/176332987.db2.gz KZYTXOOKWDIZQN-CMDGGOBGSA-N 0 0 270.332 2.665 1 30 CFEFRN CC1(C)CCC2=C(O1)c1ccccc1[C@@]1(CO1)C2=O ZINC000072173060 176333712 /nfs/dbraw/zinc/33/37/12/176333712.db2.gz SJZYPEHDIVSSAW-INIZCTEOSA-N 0 0 256.301 2.795 1 30 CFEFRN CSc1cc(-c2nnc(-c3ccnc(C#N)c3)[nH]2)ccn1 ZINC000049112063 525924021 /nfs/dbraw/zinc/92/40/21/525924021.db2.gz PWEWJIJCNSJAPX-UHFFFAOYSA-N 0 0 294.343 2.522 1 30 CFEFRN Cc1cnc(/N=C2\OC(=O)[C@@H]3[C@H]2[C@@H]2C=C[C@H]3CC2)s1 ZINC000064564900 525964682 /nfs/dbraw/zinc/96/46/82/525964682.db2.gz LCQNLRLENNVPBJ-WTWCMEBDSA-N 0 0 274.345 2.867 1 30 CFEFRN C=C[C@H](O)C#CC#CC[C@H](O)[C@@H](CCCCCCC)OC ZINC000095914187 560056021 /nfs/dbraw/zinc/05/60/21/560056021.db2.gz QSLYECSTHSYXDL-OKZBNKHCSA-N 0 0 292.419 2.667 1 30 endogenous,in-man CFEFRN C=C[C@@H](O)C#CC#C/C=C/C=C/[C@@H](O)CCCCC ZINC000015269791 571739250 /nfs/dbraw/zinc/73/92/50/571739250.db2.gz ADJNQGJVAJRCCO-HWNRSFEYSA-N 0 0 258.361 2.594 1 30 endogenous,in-man CFEFRN C=C(COC(=O)CC)[C@H]1Cc2cc(C(C)=O)ccc2O1 ZINC000095587680 185012213 /nfs/dbraw/zinc/01/22/13/185012213.db2.gz DPSYWRWKIKPZLH-OAHLLOKOSA-N 0 0 274.316 2.702 1 30 CFEFRN O=C(CCCCCCc1nc2cc(F)ccc2[nH]1)NO ZINC000096914751 185129197 /nfs/dbraw/zinc/12/91/97/185129197.db2.gz WNNPOWWTSJFMKN-UHFFFAOYSA-N 0 0 279.315 2.700 1 30 CFEFRN C=C[C@@H]1Cc2nc(N)nc(N(C)c3ccc(OC)cc3)c2C1 ZINC000096934252 185133148 /nfs/dbraw/zinc/13/31/48/185133148.db2.gz FFYRYDHMGMUZBC-NSHDSACASA-N 0 0 296.374 2.736 1 30 CFEFRN CCOC(=O)C(=CNc1ccc(F)cc1)[N+](=O)[O-] ZINC000102880764 185796087 /nfs/dbraw/zinc/79/60/87/185796087.db2.gz LZZVORCYMRYZMN-DTICODAZSA-N 0 0 254.217 2.568 1 30 CFEFRN CCO[C@H](C)c1ccc2c(c1O)C(=O)C=C(C)C2=O ZINC000014455033 290853187 /nfs/dbraw/zinc/85/31/87/290853187.db2.gz GTRCPCGISSOHCV-SECBINFHSA-N 0 0 260.289 2.815 1 30 biogenic,in-vitro CFEFRN O=C(NO)c1cc(-c2ccccc2)nn1Cc1ccccc1 ZINC000169349119 188660134 /nfs/dbraw/zinc/66/01/34/188660134.db2.gz PXSDIEKRILRPCA-UHFFFAOYSA-N 0 0 293.326 2.717 1 30 CFEFRN C#Cc1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)C2=O ZINC000000015980 169506501 /nfs/dbraw/zinc/50/65/01/169506501.db2.gz DBBGJHRGRFUVLN-UHFFFAOYSA-N 0 0 289.334 2.941 1 30 CFEFRN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1ccccc(=O)c1O ZINC000005518703 170107637 /nfs/dbraw/zinc/10/76/37/170107637.db2.gz XOEHJLARIPTYHM-YFHOEESVSA-N 0 0 297.266 2.557 1 30 CFEFRN C=C(COC(C)=O)C[C@@H](OC(C)=O)c1ccccc1 ZINC000005663897 170125469 /nfs/dbraw/zinc/12/54/69/170125469.db2.gz NCIXIPOTMJVRED-OAHLLOKOSA-N 0 0 262.305 2.800 1 30 CFEFRN COC1=CC(=O)[C@]2(C)[C@H](C1=O)[C@@H](C)[C@H]2c1ccccc1 ZINC000006481962 170205103 /nfs/dbraw/zinc/20/51/03/170205103.db2.gz FDAAKNZTLXVOAY-JPRDPHSJSA-N 0 0 270.328 2.725 1 30 CFEFRN C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)[C@H](C)C1 ZINC000006488519 170205340 /nfs/dbraw/zinc/20/53/40/170205340.db2.gz CDEPZSKTKQYQEQ-LLVKDONJSA-N 0 0 257.337 2.695 1 30 CFEFRN NC(=O)C1=C(c2ccc(Cl)cc2)c2ccccc2C1=O ZINC000026733912 171497234 /nfs/dbraw/zinc/49/72/34/171497234.db2.gz WKDFVEBWKFYAFT-UHFFFAOYSA-N 0 0 283.714 2.824 1 30 CFEFRN O=C(OC[C@H]1CO1)c1ccccc1-c1ccccc1 ZINC000028710860 171571570 /nfs/dbraw/zinc/57/15/70/171571570.db2.gz PQYOXJSNKHEJMD-CYBMUJFWSA-N 0 0 254.285 2.909 1 30 CFEFRN O=C1C=C(Nc2ccc(Cl)cc2)C(=O)c2cncnc21 ZINC000038274064 174138344 /nfs/dbraw/zinc/13/83/44/174138344.db2.gz ICYZFIDXSMLJLM-UHFFFAOYSA-N 0 0 285.690 2.505 1 30 CFEFRN O=c1c2ccccc2sn1/N=C/c1ccc(O)cc1 ZINC000040845244 174419263 /nfs/dbraw/zinc/41/92/63/174419263.db2.gz CJPXXAOZZDULLB-OQLLNIDSSA-N 0 0 270.313 2.651 1 30 CFEFRN COc1ccc2nccc(NN=Cc3ccncc3)c2c1 ZINC000045190594 175326423 /nfs/dbraw/zinc/32/64/23/175326423.db2.gz HGWHFXSGGKVTNO-YBFXNURJSA-N 0 0 278.315 2.506 1 30 CFEFRN Cc1cc(NN=Cc2ccccn2)c2cc(F)ccc2n1 ZINC000045189113 175326478 /nfs/dbraw/zinc/32/64/78/175326478.db2.gz DJUBUNFYQDBQIB-VXLYETTFSA-N 0 0 280.306 2.945 1 30 CFEFRN O=C(C=CC(=O)N1CCCCC1)NCc1ccccc1 ZINC000045230469 175335202 /nfs/dbraw/zinc/33/52/02/175335202.db2.gz SATOQPLTBREGQB-MDZDMXLPSA-N 0 0 272.348 2.712 1 30 CFEFRN Cc1nc2c3cc(Cl)ccc3nc(SCC#N)n2n1 ZINC000071331505 176124921 /nfs/dbraw/zinc/12/49/21/176124921.db2.gz JVWVOSDINSVKSI-UHFFFAOYSA-N 0 0 289.751 2.855 1 30 CFEFRN NC(=S)N/N=C/c1cc2cccc(Cl)c2nc1Cl ZINC000072108518 176317282 /nfs/dbraw/zinc/31/72/82/176317282.db2.gz MKMCLWZSAKSZOE-PJQLUOCWSA-N 0 0 299.186 2.709 1 30 CFEFRN Cc1[nH]oc(=O)c1NNc1ccc(Cl)cc1Cl ZINC000073386502 176469660 /nfs/dbraw/zinc/46/96/60/176469660.db2.gz AVCZFBKFYDUHAM-NRXZBGERSA-N 0 0 274.107 2.896 1 30 CFEFRN CC(C)n1nc(-c2ccc(F)c(C#N)c2)c2c1ncnc2N ZINC000064503907 520066334 /nfs/dbraw/zinc/06/63/34/520066334.db2.gz VMZGXVLGNHMKLW-UHFFFAOYSA-N 0 0 296.309 2.667 1 30 CFEFRN C=CCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@@H](O)C=C ZINC000070454421 571780309 /nfs/dbraw/zinc/78/03/09/571780309.db2.gz FTXZFRIHQNXZNH-YESZJQIVSA-N 0 0 258.361 2.834 1 30 endogenous,in-man CFEFRN O=S(=O)(c1ccccc1)[C@H]1O[C@H]1c1ccc(F)cc1 ZINC000096923562 185131111 /nfs/dbraw/zinc/13/11/11/185131111.db2.gz XWZKYLLHUVUNGL-UONOGXRCSA-N 0 0 278.304 2.697 1 30 CFEFRN C=CCN1CCN(c2nc3sccc3n3cccc23)CC1 ZINC000013755960 136378672 /nfs/dbraw/zinc/37/86/72/136378672.db2.gz RCXDTIWYBMIRHQ-UHFFFAOYSA-N 0 0 298.415 2.857 1 30 CFEFRN CC1=CC(C)(C)NC(=S)N1c1cc(C#N)ccc1N ZINC000103203300 136524415 /nfs/dbraw/zinc/52/44/15/136524415.db2.gz XPZNONLMPBBZLY-UHFFFAOYSA-N 0 0 272.377 2.517 1 30 CFEFRN C/C(=N\C#N)N(Cc1ccc(Cl)nc1)C(C)C ZINC000103180717 185813996 /nfs/dbraw/zinc/81/39/96/185813996.db2.gz OBFKQWMXNMAWLZ-MHWRWJLKSA-N 0 0 250.733 2.845 1 30 CFEFRN COc1cc2c(c(OC)c1)C(=O)/C(=C/c1ccco1)O2 ZINC000103177793 185814115 /nfs/dbraw/zinc/81/41/15/185814115.db2.gz YJRUQVPHPKRTDT-MLPAPPSSSA-N 0 0 272.256 2.913 1 30 CFEFRN N#Cc1ccc(CN=Nc2cnc3ccccc3n2)cc1 ZINC000103257978 185823394 /nfs/dbraw/zinc/82/33/94/185823394.db2.gz MEHRBOMUXBATGP-VXLYETTFSA-N 0 0 273.299 2.947 1 30 CFEFRN Cc1cc(N2C(=O)CS[C@H]2c2ccc(C#N)cc2)no1 ZINC000169351001 188660392 /nfs/dbraw/zinc/66/03/92/188660392.db2.gz FJWXFWPDARXSOE-AWEZNQCLSA-N 0 0 285.328 2.633 1 30 CFEFRN CCC[C@H](OC[n+]1ccn(C)c1/C=N/[O-])c1ccccc1 ZINC000005648958 170124090 /nfs/dbraw/zinc/12/40/90/170124090.db2.gz HZCMLCNANVNZGJ-HNNXBMFYSA-O 0 0 288.371 2.636 1 30 CFEFRN CO/N=C(\C)CCC#Cc1ccccc1C(=O)OC ZINC000005940898 170159162 /nfs/dbraw/zinc/15/91/62/170159162.db2.gz ZYZQDFPRTVHELM-FOWTUZBSSA-N 0 0 259.305 2.627 1 30 CFEFRN O=C1N=C(NN=Cc2ccccc2)[C@@H](c2ccccc2)O1 ZINC000006514356 170209134 /nfs/dbraw/zinc/20/91/34/170209134.db2.gz VFYSBVOGXBKZSI-SWEABUAFSA-N 0 0 279.299 2.900 1 30 CFEFRN C/C(=N\NC(=S)Nc1ccc(F)cc1)c1ccccn1 ZINC000007012920 170262383 /nfs/dbraw/zinc/26/23/83/170262383.db2.gz RLHHYLRHRGHQLT-VCHYOVAHSA-N 0 0 288.351 2.931 1 30 CFEFRN C[C@@H]1CCCC/C1=N\NC(=S)Nc1cccnc1 ZINC000013685762 170578121 /nfs/dbraw/zinc/57/81/21/170578121.db2.gz NHVYAUFVPXWPCM-RXLYCMMBSA-N 0 0 262.382 2.934 3 30 CFEFRN CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC(=O)N3 ZINC000013821913 170599255 /nfs/dbraw/zinc/59/92/55/170599255.db2.gz DDHJPWOCUSQSNG-UHFFFAOYSA-N 0 0 283.327 2.766 1 30 CFEFRN CC1=CC(O)(c2nc3ccccc3s2)C=C(C)C1=O ZINC000027625491 171524697 /nfs/dbraw/zinc/52/46/97/171524697.db2.gz NFSDDKQAESAGLC-UHFFFAOYSA-N 0 0 271.341 2.959 1 30 CFEFRN C[C@]1(Cc2cccc(C(=O)NO)c2)Cc2ccccc2C1=O ZINC000028824205 171576478 /nfs/dbraw/zinc/57/64/78/171576478.db2.gz AQVBRWHZOSGOIO-SFHVURJKSA-N 0 0 295.338 2.793 1 30 CFEFRN C#Cn1ccnc1C#Cc1ccc(C(F)(F)F)cc1 ZINC000038873343 174157914 /nfs/dbraw/zinc/15/79/14/174157914.db2.gz QIAFIPLREXGJSS-UHFFFAOYSA-N 0 0 260.218 2.741 1 30 CFEFRN CN1c2ccccc2/C(=N/c2ccc([N+](=O)[O-])cc2)C1=O ZINC000045254856 175336806 /nfs/dbraw/zinc/33/68/06/175336806.db2.gz PYLUXVAFFHTNRU-PEZBUJJGSA-N 0 0 281.271 2.692 1 30 CFEFRN N#Cc1ccc(Cn2cncc2Br)cc1 ZINC000045356653 175362187 /nfs/dbraw/zinc/36/21/87/175362187.db2.gz MHDGKGCOBILXLM-UHFFFAOYSA-N 0 0 262.110 2.566 1 30 in-vivo CFEFRN O=C1Nc2ccc(Cl)cc2/C1=N/N=C/c1ccccc1O ZINC000045394033 175376528 /nfs/dbraw/zinc/37/65/28/175376528.db2.gz FGHFFTFYAPDORX-CAOOACKPSA-N 0 0 299.717 2.821 1 30 CFEFRN C=CCc1ccc(Oc2ccc(/C(N)=N/O)cn2)c(OC)c1 ZINC000072101791 176315902 /nfs/dbraw/zinc/31/59/02/176315902.db2.gz MWTWGNZTJYMTHN-UHFFFAOYSA-N 0 0 299.330 2.706 1 30 CFEFRN O=C(/C=C/c1ccccc1)C(=O)NC1CCCCC1 ZINC000072172175 176333110 /nfs/dbraw/zinc/33/31/10/176333110.db2.gz PHZVMKNNHBMDIE-VAWYXSNFSA-N 0 0 257.333 2.718 1 30 CFEFRN CN1C(=O)c2c(cc(N=[N+]=[N-])cc2N=[N+]=[N-])S1=O ZINC000015218710 260086961 /nfs/dbraw/zinc/08/69/61/260086961.db2.gz PKHODFLKUJJXQB-UHFFFAOYSA-N 0 0 263.242 2.678 2 30 CFEFRN