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170063805 /nfs/dbraw/zinc/06/38/05/170063805.db2.gz ALLCIIXIVDNGDI-UFBFGSQYSA-N 0 0 296.754 2.344 3 0 CEAFRN O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1ccccc1 ZINC000005415977 170096348 /nfs/dbraw/zinc/09/63/48/170096348.db2.gz ZDWSJSVIFIVXPS-MBNYWOFBSA-N 0 0 271.316 2.381 1 0 CEAFRN CCN1c2ncccc2C(=O)N(C(C)=O)c2cccnc21 ZINC000005842052 170145995 /nfs/dbraw/zinc/14/59/95/170145995.db2.gz ZYJMCIOUMFHWMM-UHFFFAOYSA-N 0 0 282.303 2.141 1 0 CEAFRN CC(=O)c1ncnc2c1ncn2Cc1ccccc1 ZINC000005884243 170149847 /nfs/dbraw/zinc/14/98/47/170149847.db2.gz HQHRLHYIYCJQLV-UHFFFAOYSA-N 0 0 252.277 2.077 1 0 CEAFRN Nc1nc(N)c2c(ncc3c2CC[C@@H](c2ccccc2)C3)n1 ZINC000005974681 170164915 /nfs/dbraw/zinc/16/49/15/170164915.db2.gz RWUPGPLQDZWOTO-LLVKDONJSA-N 0 0 291.358 2.462 1 0 CEAFRN CCc1c(=O)[nH]c(=O)n(CSC)c1Cc1ccccc1 ZINC000006425257 170200428 /nfs/dbraw/zinc/20/04/28/170200428.db2.gz GSYPRNTVAPHBIW-UHFFFAOYSA-N 0 0 290.388 2.010 1 0 CEAFRN CC(C)NC(=O)Nc1cn(C)c(=O)c2ccccc12 ZINC000006931930 170256332 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171603895 /nfs/dbraw/zinc/60/38/95/171603895.db2.gz TVAODHVHCGFVSI-LLVKDONJSA-N 0 0 277.389 2.487 1 0 CEAFRN O=C(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 ZINC000038880670 174158853 /nfs/dbraw/zinc/15/88/53/174158853.db2.gz WFYBOCPLYWJYBQ-UHFFFAOYSA-N 0 0 298.294 2.498 1 0 CEAFRN O=C1NCCO[C@@H]1SCc1cccc(C(F)(F)F)c1 ZINC000039155695 174165018 /nfs/dbraw/zinc/16/50/18/174165018.db2.gz BVJYXEXXFVJPCR-LLVKDONJSA-N 0 0 291.294 2.411 1 0 CEAFRN CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)O[C@]2(CO)CC[C@H]1O ZINC000040379085 174250230 /nfs/dbraw/zinc/25/02/30/174250230.db2.gz HDEDHTVUKLACPT-OGMFBOKVSA-N 0 0 254.370 2.104 1 0 CEAFRN CC(C)C(=O)c1c2c(ccc1O)C[C@@H](C(C)(C)O)O2 ZINC000040379045 174250459 /nfs/dbraw/zinc/25/04/59/174250459.db2.gz SARQIFQXVJEXIY-NSHDSACASA-N 0 0 264.321 2.305 1 0 biogenic,in-vitro CEAFRN OC[C@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)O1 ZINC000040392727 174252448 /nfs/dbraw/zinc/25/24/48/174252448.db2.gz CLSNKNUDWZOTNV-ZACQAIPSSA-N 0 0 270.328 2.397 1 0 CEAFRN 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O=S1(=O)N=C(N2CCc3ccccc3C2)c2ccccc21 ZINC000003430845 280352355 /nfs/dbraw/zinc/35/23/55/280352355.db2.gz KCDKTCSCZMJQDS-UHFFFAOYSA-N 0 0 298.367 2.194 3 0 CEAFRN CC(C)C(=O)N[C@@H]1CCCN1C(=O)/C=C\c1ccccc1 ZINC000003965543 560191880 /nfs/dbraw/zinc/19/18/80/560191880.db2.gz MHTFRPKYOLEGDG-WOLCWHLNSA-N 0 0 286.375 2.421 1 0 biogenic,in-vitro CEAFRN CC(C)C[C@@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387332 574417925 /nfs/dbraw/zinc/41/79/25/574417925.db2.gz CYOUEFHQTRFRQU-GFCCVEGCSA-N 0 0 278.352 2.004 1 0 endogenous,in-vitro CEAFRN CCCCc1nc(Cl)c(C2=NO[C@@H](C(=O)OCC)C2)[nH]1 ZINC000027192181 581095039 /nfs/dbraw/zinc/09/50/39/581095039.db2.gz MGIYVNMBHKUFIP-SECBINFHSA-N 0 0 299.758 2.462 1 0 CEAFRN NC(=O)c1cccc2cn(Cc3ccccc3)nc21 ZINC000049068758 581100616 /nfs/dbraw/zinc/10/06/16/581100616.db2.gz FCHCPSCDAOGWGQ-UHFFFAOYSA-N 0 0 251.289 2.184 1 0 in-vivo CEAFRN COC(=O)/C=C/c1ccc(OC/C=C(\C)CO)cc1 ZINC000096910241 185129417 /nfs/dbraw/zinc/12/94/17/185129417.db2.gz 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176320172 /nfs/dbraw/zinc/32/01/72/176320172.db2.gz LMPQRYXIMQDJIS-UHFFFAOYSA-N 0 0 285.134 2.457 1 0 CEAFRN COC[C@@H](C)NC(=O)c1cnc2c(C)csc2c1 ZINC000072322984 176369490 /nfs/dbraw/zinc/36/94/90/176369490.db2.gz DNZHTBAUVKCJMS-SECBINFHSA-N 0 0 264.350 2.369 2 0 CEAFRN C[C@@H]1CC2=C3CCCN(CCC[C@@H]3OC2=O)C(=O)C1 ZINC000014441899 560221469 /nfs/dbraw/zinc/22/14/69/560221469.db2.gz JNUJNSFROLCMND-MFKMUULPSA-N 0 0 263.337 2.041 1 0 biogenic,in-vitro CEAFRN CC1=C2[C@H](C[C@@H]3CCC[C@H](C)[C@@]3(C)[C@@H]2O)OC1=O ZINC000256455419 571858427 /nfs/dbraw/zinc/85/84/27/571858427.db2.gz YDCNBSJHGGIZNP-OEAYZANCSA-N 0 0 250.338 2.435 1 0 endogenous,in-man CEAFRN C[C@@H]1C=C2C(=O)OC[C@H]2[C@@H](O)[C@@H]2CC(C)(C)C[C@H]21 ZINC000014486964 574413454 /nfs/dbraw/zinc/41/34/54/574413454.db2.gz WAZRIBIDVKNFFE-GIVNFFOOSA-N 0 0 250.338 2.149 1 0 endogenous,in-man CEAFRN CC[C@H](C)[C@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387145 574417821 /nfs/dbraw/zinc/41/78/21/574417821.db2.gz 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CC(=O)NN1c2ccccc2[C@H](Cc2ccccc2)C1=O ZINC000102956332 185800549 /nfs/dbraw/zinc/80/05/49/185800549.db2.gz DYWGKGNRXOWDLO-HNNXBMFYSA-N 0 0 280.327 2.411 1 0 CEAFRN Cc1nc(C(F)(F)F)ccc1C[S@@](C)(=O)=NC#N ZINC000103197870 185815631 /nfs/dbraw/zinc/81/56/31/185815631.db2.gz HOFMJTDNEGMJLC-GOSISDBHSA-N 0 0 277.271 2.488 1 0 CEAFRN O=C1C=CC[C@@H](C[C@H](O)C[C@@H](O)/C=C/c2ccccc2)O1 ZINC000013411368 290848131 /nfs/dbraw/zinc/84/81/31/290848131.db2.gz GOQOIZFMLWZVMB-OLLMXWKRSA-N 0 0 288.343 2.074 1 0 biogenic,in-vitro CEAFRN CC(C)=CCO[C@@H]1[C@H]2OCC[C@@H]2C[C@@H]2CCC(=O)O[C@H]12 ZINC000086860231 394644520 /nfs/dbraw/zinc/64/45/20/394644520.db2.gz APRZTQZYDYJSAA-PTNZTPPNSA-N 0 0 280.364 2.468 2 0 CEAFRN CC[C@@H](C)NC(=O)c1cnn2c1nc1c(c2C)CCCC1 ZINC000003035464 169850490 /nfs/dbraw/zinc/85/04/90/169850490.db2.gz SYRAAYKQJSWOFL-SNVBAGLBSA-N 0 0 286.379 2.445 3 0 CEAFRN COC(=O)c1cc2c3c(c(C(C)=O)c(OC)c2[nH]1)NCC3 ZINC000005582119 170115911 /nfs/dbraw/zinc/11/59/11/170115911.db2.gz 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/nfs/dbraw/zinc/54/75/22/170547522.db2.gz JJBMWLFFOIHRLZ-CBBWQLFWSA-N 0 0 250.338 2.232 1 0 endogenous,in-man CEAFRN Cn1cc(C2=C(c3cc[nH]c3)C(=O)NC2=O)c2ccccc21 ZINC000013447719 170550685 /nfs/dbraw/zinc/55/06/85/170550685.db2.gz MFGMCPNDXYDUME-UHFFFAOYSA-N 0 0 291.310 2.074 1 0 CEAFRN CNc1nc(C)nc2c1ncn2Cc1ccccc1OC ZINC000013554653 170561242 /nfs/dbraw/zinc/56/12/42/170561242.db2.gz KMYYNLWZXAXCII-UHFFFAOYSA-N 0 0 283.335 2.233 1 0 CEAFRN O=C(NCc1ccccn1)N1C(=O)C[C@@H]1Cc1ccccc1 ZINC000013780482 170592941 /nfs/dbraw/zinc/59/29/41/170592941.db2.gz XCXBJBRKZUKBHT-HNNXBMFYSA-N 0 0 295.342 2.135 1 0 CEAFRN CCCc1c(OC)ccc2c(=O)c3n[nH]nc3oc21 ZINC000026573446 171492947 /nfs/dbraw/zinc/49/29/47/171492947.db2.gz ZWHKFNTWWROYQF-UHFFFAOYSA-N 0 0 259.265 2.389 1 0 CEAFRN O=[S@@](Cc1ccccc1)c1nnc(-c2ccccn2)o1 ZINC000026646411 171494607 /nfs/dbraw/zinc/49/46/07/171494607.db2.gz LULNHCNTQCLIFT-HXUWFJFHSA-N 0 0 285.328 2.439 1 0 CEAFRN CC1(C)OC(C)(C)c2nc(-c3cccnc3)nnc21 ZINC000027554710 171521301 /nfs/dbraw/zinc/52/13/01/171521301.db2.gz SWHVNYFLJPHETK-UHFFFAOYSA-N 0 0 256.309 2.434 1 0 CEAFRN C[C@@H]1SC(=O)[C@H]2N(C1=O)C(C)(C)SC2(C)C ZINC000027880133 171536020 /nfs/dbraw/zinc/53/60/20/171536020.db2.gz CEZPOFIGLMNQMP-NKWVEPMBSA-N 0 0 259.396 2.107 1 0 CEAFRN CNc1nc2c(C)cnc(-c3cccc(NC)c3)n2n1 ZINC000028243845 171553468 /nfs/dbraw/zinc/55/34/68/171553468.db2.gz GHXZLCFNTXLVMN-UHFFFAOYSA-N 0 0 268.324 2.183 1 0 CEAFRN CCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c21 ZINC000029135119 171588220 /nfs/dbraw/zinc/58/82/20/171588220.db2.gz CJJMNECGBUPMAV-UHFFFAOYSA-N 0 0 255.281 2.001 1 0 in-vivo CEAFRN CO[C@@H](C)CC[C@@]1(O)c2ccccc2N2CCCN=C21 ZINC000034243242 171835555 /nfs/dbraw/zinc/83/55/55/171835555.db2.gz SCEHWPMLDBOIGZ-BLLLJJGKSA-N 0 0 274.364 2.312 1 0 CEAFRN CNC(=O)[C@H](Oc1cc(C)ccc1Cl)c1csnn1 ZINC000034985747 171914304 /nfs/dbraw/zinc/91/43/04/171914304.db2.gz ORMBBTRTTRCVNW-LLVKDONJSA-N 0 0 297.767 2.366 1 0 CEAFRN CC1=C2C(=O)Nc3cc(Cl)ccc3[C@H]2NC(=S)N1C ZINC000040423376 174258518 /nfs/dbraw/zinc/25/85/18/174258518.db2.gz FVDWCCOGRAFJLD-LLVKDONJSA-N 0 0 293.779 2.427 1 0 CEAFRN CC[C@H](C)Oc1cc(NC(C)=O)c(N)cc1C(=O)OC ZINC000040836365 174418856 /nfs/dbraw/zinc/41/88/56/174418856.db2.gz YMWXWRYGPGVWRK-QMMMGPOBSA-N 0 0 280.324 2.191 1 0 CEAFRN NC(=O)CC(=O)C(c1ccccc1)c1ccccc1 ZINC000040863597 174426394 /nfs/dbraw/zinc/42/63/94/174426394.db2.gz FVWHMYUMZUBUQK-UHFFFAOYSA-N 0 0 253.301 2.263 1 0 CEAFRN NC(=O)c1ccsc1NC(=O)Cc1cccc(F)c1 ZINC000071329895 176124351 /nfs/dbraw/zinc/12/43/51/176124351.db2.gz JLXHRQMIRDSNTA-UHFFFAOYSA-N 0 0 278.308 2.167 1 0 CEAFRN CC(=O)c1cc2ncc(C(=O)N3CCCC3)cc2[nH]1 ZINC000072323338 176369284 /nfs/dbraw/zinc/36/92/84/176369284.db2.gz WEGMQCNBFKPSTQ-UHFFFAOYSA-N 0 0 257.293 2.002 2 0 CEAFRN CC(C)c1ccc([C@H](O)[P@@](=O)([O-])[C@@H](C)[NH3+])cc1 ZINC000049070609 519840107 /nfs/dbraw/zinc/84/01/07/519840107.db2.gz BJCJENLXYOMHPJ-JOYOIKCWSA-N 0 0 257.270 2.376 1 0 CEAFRN CCOC(=O)/C=C\n1nnc(-c2ccccc2Cl)n1 ZINC000045498148 520403611 /nfs/dbraw/zinc/40/36/11/520403611.db2.gz ZHJJBGJNOKRGOO-FPLPWBNLSA-N 0 0 278.699 2.027 1 0 CEAFRN CCCC[C@H](O)Cc1oc(OC)c(C)c(=O)c1C ZINC000049114960 521244029 /nfs/dbraw/zinc/24/40/29/521244029.db2.gz HEKBAFYVKTUVNI-NSHDSACASA-N 0 0 254.326 2.359 1 0 CEAFRN CN1C(=N)NC(=O)C1=Cc1c[nH]c2cc(F)ccc12 ZINC000053298347 523672864 /nfs/dbraw/zinc/67/28/64/523672864.db2.gz QIJXGYMAZUAQRB-NYYWCZLTSA-N 0 0 258.256 2.485 1 0 CEAFRN CCCCCC[C@@H]([C@H](C)O)n1cc2c(n1)ncnc2N ZINC000013671364 581091865 /nfs/dbraw/zinc/09/18/65/581091865.db2.gz PSAZDCCGGKBZJY-JQWIXIFHSA-N 0 0 277.372 2.301 1 0 CEAFRN Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CCC3 ZINC000040975925 581098879 /nfs/dbraw/zinc/09/88/79/581098879.db2.gz KNFQMIQCXONZJE-UHFFFAOYSA-N 0 0 265.316 2.417 1 0 CEAFRN Oc1ccc(-n2cnc3cc(O)cc(O)c3c2=S)nc1 ZINC000013685507 581101608 /nfs/dbraw/zinc/10/16/08/581101608.db2.gz ARDGKRAEEBANRD-UHFFFAOYSA-N 0 0 287.300 2.267 1 0 CEAFRN CNc1nc(Nc2cnn(C)c2)ncc1C(F)(F)F ZINC000095584478 185011999 /nfs/dbraw/zinc/01/19/99/185011999.db2.gz IRTKOMDLRUBMPK-UHFFFAOYSA-N 0 0 272.234 2.014 1 0 CEAFRN O=C(Nc1n[nH]c(=O)c2ccccc12)c1ccccc1 ZINC000095601092 185015444 /nfs/dbraw/zinc/01/54/44/185015444.db2.gz QJTLABUZTOUGRK-UHFFFAOYSA-N 0 0 265.272 2.175 1 0 CEAFRN O=C1NCCc2onc(-c3ccc(Br)cc3)c21 ZINC000095599337 185015517 /nfs/dbraw/zinc/01/55/17/185015517.db2.gz WLUUGFKDQHOGGT-UHFFFAOYSA-N 0 0 293.120 2.390 3 0 CEAFRN O=C(Nc1ncc(-c2ccccn2)[nH]1)c1ccccc1 ZINC000096937859 185132848 /nfs/dbraw/zinc/13/28/48/185132848.db2.gz ABZZQKBWOPVBLJ-UHFFFAOYSA-N 0 0 264.288 2.146 1 0 CEAFRN COc1ccccc1-c1ccc2nc(NC(C)=O)nn2c1 ZINC000084711101 178918451 /nfs/dbraw/zinc/91/84/51/178918451.db2.gz IYJDWSJKZARRTK-UHFFFAOYSA-N 0 0 282.303 2.363 1 0 CEAFRN CC(C)[C@@]1(O)CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@H]2C1 ZINC000070455225 290838790 /nfs/dbraw/zinc/83/87/90/290838790.db2.gz HZQODNRPUJAVLV-VYDRJRHOSA-N 0 0 256.386 2.086 1 0 biogenic,in-vitro CEAFRN C[NH2+]CC[C@@]1(C)[C@H]2CC3=C(C(=O)[O-])[C@@H](O)C[C@]31[C@H](C)CC2 ZINC000085549071 290841209 /nfs/dbraw/zinc/84/12/09/290841209.db2.gz OHGKOPAEXRCWCE-CNQLIBLSSA-N 0 0 293.407 2.184 1 0 biogenic,in-vitro CEAFRN CC(=O)O[C@@]1(C)NC(N)=C(C)c2[nH]c3ccccc3c21 ZINC000205471642 370154985 /nfs/dbraw/zinc/15/49/85/370154985.db2.gz PXOSFYBGBNPGCO-OAHLLOKOSA-N 0 0 271.320 2.154 2 0 CEAFRN CC1=C(C(=O)NC(C)C)C2(CCC(C)CC2)OC1=O ZINC000005058743 170062330 /nfs/dbraw/zinc/06/23/30/170062330.db2.gz JQSPNYQBLYXVFX-UHFFFAOYSA-N 0 0 265.353 2.333 3 0 aggregator CEAFRN Nc1[nH]nc2nc(N3CCCC3)nc(-c3ccccc3)c12 ZINC000005067968 170063352 /nfs/dbraw/zinc/06/33/52/170063352.db2.gz KXBOCBVVELRQNO-UHFFFAOYSA-N 0 0 280.335 2.202 3 0 CEAFRN C[C@@H]1CC[C@@]2(C)O[C@@H](c3ccccc3)[C@H](CO)N2C1=O ZINC000006437788 170201508 /nfs/dbraw/zinc/20/15/08/170201508.db2.gz QUMCAXKLEUZCSW-AOLWHUPESA-N 0 0 275.348 2.094 1 0 CEAFRN Cc1cc(C)c(NC(=O)c2nccnc2CO)c(C)c1 ZINC000006737303 170236624 /nfs/dbraw/zinc/23/66/24/170236624.db2.gz WCBZHSGMLPIQAB-UHFFFAOYSA-N 0 0 271.320 2.146 1 0 CEAFRN COC(=O)N[C@@H](c1ccco1)[C@]1(C(C)=O)CCCC1=O ZINC000007992312 170312492 /nfs/dbraw/zinc/31/24/92/170312492.db2.gz CNYCROXIVIMWQW-JSGCOSHPSA-N 0 0 279.292 2.005 1 0 CEAFRN COC(=O)N[C@H](c1ccccc1)[C@]1(C(C)=O)CCCC1=O ZINC000007992194 170312498 /nfs/dbraw/zinc/31/24/98/170312498.db2.gz LMGHKIYRFQJAJP-ZBFHGGJFSA-N 0 0 289.331 2.412 1 0 CEAFRN Cc1ccc(OCc2cc(C(=O)N3CCCC3)no2)cn1 ZINC000012304505 170475120 /nfs/dbraw/zinc/47/51/20/170475120.db2.gz SAJWDMXBNUGUAD-UHFFFAOYSA-N 0 0 287.319 2.193 3 0 CEAFRN CCC(=O)Oc1cccnc1C(=O)Nc1nccs1 ZINC000013521898 170558029 /nfs/dbraw/zinc/55/80/29/170558029.db2.gz YGXRHUUAHDMSSQ-UHFFFAOYSA-N 0 0 277.305 2.106 1 0 CEAFRN CCCCS(=O)(=O)c1ccc2c(c1)CN[C@H](CF)C2 ZINC000014951704 170649462 /nfs/dbraw/zinc/64/94/62/170649462.db2.gz JBXKJQMZTVUBIM-ZDUSSCGKSA-N 0 0 285.384 2.244 1 0 CEAFRN CC[C@H]1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1 ZINC000028223638 171551081 /nfs/dbraw/zinc/55/10/81/171551081.db2.gz WBLXSVRQLVGTTO-SUHUHFCYSA-N 0 0 260.337 2.467 1 0 CEAFRN CCCN(C)c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1 ZINC000028866041 171579142 /nfs/dbraw/zinc/57/91/42/171579142.db2.gz FRYNVELCUHSOCK-UHFFFAOYSA-N 0 0 293.317 2.485 1 0 CEAFRN COc1ccc([C@H]2CC(OC)=CC(=O)O2)cc1OC ZINC000039642757 174171472 /nfs/dbraw/zinc/17/14/72/174171472.db2.gz PHXIAGLDXFHCOG-GFCCVEGCSA-N 0 0 264.277 2.222 1 0 CEAFRN c1cnc([N-]c2nc3ccc(C4=[NH+]CCN4)cc3s2)nc1 ZINC000040403901 174253786 /nfs/dbraw/zinc/25/37/86/174253786.db2.gz YJVMKBCCZIVOJL-UHFFFAOYSA-N 0 0 296.359 2.180 1 0 CEAFRN COC(=O)CCc1cncn1Cc1ccc(OC)cc1 ZINC000045372416 175365145 /nfs/dbraw/zinc/36/51/45/175365145.db2.gz ZIPSERAQZAUHBX-UHFFFAOYSA-N 0 0 274.320 2.046 1 0 CEAFRN Cc1cc(N[C@@H]2Cc3ccc(F)cc3C2)n2ncnc2n1 ZINC000071295657 176112190 /nfs/dbraw/zinc/11/21/90/176112190.db2.gz KHDQRISTRZOHRU-CYBMUJFWSA-N 0 0 283.310 2.151 1 0 CEAFRN CC(C)CC1=NS(=O)(=O)c2cc(F)ccc2N1 ZINC000071329792 176124562 /nfs/dbraw/zinc/12/45/62/176124562.db2.gz NKLBCCWLJKDWNY-UHFFFAOYSA-N 0 0 256.302 2.385 1 0 CEAFRN O=C1C[C@@]2(CO1)CSC(=S)N2c1ccccc1 ZINC000071420779 176160849 /nfs/dbraw/zinc/16/08/49/176160849.db2.gz MIVUXASDLXZRAM-GFCCVEGCSA-N 0 0 265.359 2.210 1 0 CEAFRN COC(=O)c1nc(C(C)C)n(-c2ccc(F)cc2)n1 ZINC000072181473 176335329 /nfs/dbraw/zinc/33/53/29/176335329.db2.gz VORJUCKFACOARO-UHFFFAOYSA-N 0 0 263.272 2.316 1 0 CEAFRN COc1ccc2c(c1)c1nnc(SC)nc1n2C ZINC000001366280 277447273 /nfs/dbraw/zinc/44/72/73/277447273.db2.gz PPFWHBXTJRKOJU-UHFFFAOYSA-N 0 0 260.322 2.247 3 0 CEAFRN Cn1c2c(c(=O)c3ccccc31)C(=O)n1cccc1-2 ZINC000049111582 527091621 /nfs/dbraw/zinc/09/16/21/527091621.db2.gz YBFDBOCHDKHFSQ-UHFFFAOYSA-N 0 0 250.257 2.009 1 0 CEAFRN Nc1ncnc2n[nH]c([C@H]3CCc4ccccc4C3)c21 ZINC000064499334 527574301 /nfs/dbraw/zinc/57/43/01/527574301.db2.gz VTESNCUIXXLASG-NSHDSACASA-N 0 0 265.320 2.208 1 0 CEAFRN O=S(=O)(Cc1ccc(O)cc1)Cc1ccc(O)cc1 ZINC000013378060 560215673 /nfs/dbraw/zinc/21/56/73/560215673.db2.gz JFHSUEXVHAPNCF-UHFFFAOYSA-N 0 0 278.329 2.213 1 0 in-vitro CEAFRN CC1=C2[C@H](C[C@H]3CCC[C@@H](C)[C@]3(C)[C@@H]2O)OC1=O ZINC000014450729 571708023 /nfs/dbraw/zinc/70/80/23/571708023.db2.gz YDCNBSJHGGIZNP-NZPXZISSSA-N 0 0 250.338 2.435 1 0 endogenous,in-man CEAFRN CS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1 ZINC000040835508 581100080 /nfs/dbraw/zinc/10/00/80/581100080.db2.gz FUVNRKYQMRDBFA-UHFFFAOYSA-N 0 0 299.355 2.338 1 0 CEAFRN CNc1nc(Nc2ccnn2C)ncc1C(F)(F)F ZINC000095582501 185012244 /nfs/dbraw/zinc/01/22/44/185012244.db2.gz CAQAFYABVIEBLT-UHFFFAOYSA-N 0 0 272.234 2.014 1 0 CEAFRN CC(C)=CCO[C@@H]1[C@@H]2OCC[C@@H]2C[C@@H]2CCC(=O)O[C@@H]12 ZINC000306120977 344711625 /nfs/dbraw/zinc/71/16/25/344711625.db2.gz APRZTQZYDYJSAA-OVJXPFRRSA-N 0 0 280.364 2.468 2 0 CEAFRN O=c1cc(-c2cccs2)oc(N2CCOCC2)c1 ZINC000101122192 136523852 /nfs/dbraw/zinc/52/38/52/136523852.db2.gz MEBJAUWWCSKYMY-UHFFFAOYSA-N 0 0 263.318 2.205 1 0 in-vivo CEAFRN COc1ccc(-n2nc3nc(N)c4ccccc4c3n2)cc1 ZINC000103086419 185807124 /nfs/dbraw/zinc/80/71/24/185807124.db2.gz NYHSAPRFIISYDX-UHFFFAOYSA-N 0 0 291.314 2.390 1 0 CEAFRN O=S1(=O)N=CN(CC(F)F)c2cc(Cl)sc21 ZINC000103285549 185826277 /nfs/dbraw/zinc/82/62/77/185826277.db2.gz YXRNZLRCZINXNE-UHFFFAOYSA-N 0 0 286.712 2.204 1 0 CEAFRN Cc1cc(O)c([C@H](C)/C=C/[C@@H](O)C(C)(C)O)cc1O ZINC000013377472 290847059 /nfs/dbraw/zinc/84/70/59/290847059.db2.gz BJFUKZRDSLCCDK-WBUNEFDWSA-N 0 0 266.337 2.198 1 0 biogenic,in-vitro CEAFRN Cc1cc2c(cc1O)[C@@H](C)[C@H](O)C[C@H]2[C@@H](C)CO ZINC000035050060 290847193 /nfs/dbraw/zinc/84/71/93/290847193.db2.gz MGBUZVXHLLSUJN-BQVMBELUSA-N 0 0 250.338 2.281 1 0 biogenic,in-vitro CEAFRN NS(=O)(=O)[C@]1(c2cccs2)CCC(=S)S1 ZINC000100504463 295286302 /nfs/dbraw/zinc/28/63/02/295286302.db2.gz NYNHCDAYBFBOMS-QMMMGPOBSA-N 0 0 279.433 2.098 2 0 CEAFRN CC(C)(C)[C@@H]1CCc2onc(C(=O)N3CCOCC3)c2C1 ZINC000000426601 169637439 /nfs/dbraw/zinc/63/74/39/169637439.db2.gz IDIKVWIULDMOTB-LLVKDONJSA-N 0 0 292.379 2.298 3 0 CEAFRN C[C@@]1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccco1 ZINC000000427003 169637581 /nfs/dbraw/zinc/63/75/81/169637581.db2.gz VELXWHLYQJYRSD-INIZCTEOSA-N 0 0 290.363 2.220 1 0 CEAFRN Cc1cc(Cl)ccc1N1C(=O)CON(C)C1=S ZINC000000003151 134516378 /nfs/dbraw/zinc/51/63/78/134516378.db2.gz LLGFHXULHCRAQT-UHFFFAOYSA-N 0 0 270.741 2.143 1 0 CEAFRN CC(C)=CCO[C@@H]1[C@H]2OCC[C@@H]2C[C@@H]2CCC(=O)O[C@@H]12 ZINC000086860234 394644542 /nfs/dbraw/zinc/64/45/42/394644542.db2.gz APRZTQZYDYJSAA-FHXAZYNBSA-N 0 0 280.364 2.468 2 0 CEAFRN O=C1O[C@H](c2ccccc2)[C@@H]2CC3(CCN12)OCCO3 ZINC000005810183 170141876 /nfs/dbraw/zinc/14/18/76/170141876.db2.gz ZLZCGLPVVZUZBB-QWHCGFSZSA-N 0 0 275.304 2.085 1 0 CEAFRN CN(C)c1ccc(C(=O)NC(=O)c2ccccc2O)cc1 ZINC000005879035 170149631 /nfs/dbraw/zinc/14/96/31/170149631.db2.gz WXOALCTWATWZFQ-UHFFFAOYSA-N 0 0 284.315 2.028 1 0 CEAFRN COc1ccc2c(c1)C(=O)C[C@@H]1c3cnccc3C(=O)N21 ZINC000006484799 170205586 /nfs/dbraw/zinc/20/55/86/170205586.db2.gz NBVHOYBOLOXEDH-CQSZACIVSA-N 0 0 280.283 2.378 1 0 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CEAFRN Nc1nc2cc3c(cc2s1)CCN(Cc1c[nH]cn1)CC3 ZINC000095583792 185013192 /nfs/dbraw/zinc/01/31/92/185013192.db2.gz HCQFHRLKBNOPPR-UHFFFAOYSA-N 0 0 299.403 2.202 1 0 CEAFRN CCN(CCc1c[nH]c2ccc(F)cc12)S(C)(=O)=O ZINC000095602150 185015647 /nfs/dbraw/zinc/01/56/47/185015647.db2.gz BOLJQGHNCUZNHI-UHFFFAOYSA-N 0 0 284.356 2.131 1 0 CEAFRN CC(C)(C)N(C(=O)[O-])[C@]1(C(F)(F)F)CC[NH2+]C1 ZINC000205432741 344528441 /nfs/dbraw/zinc/52/84/41/344528441.db2.gz HTYROVCJMYWGGJ-SECBINFHSA-N 0 0 254.252 2.059 2 0 CEAFRN CCCCS(=O)(=O)Nc1ccc2cnn(C)c2c1 ZINC000084687307 178914963 /nfs/dbraw/zinc/91/49/63/178914963.db2.gz DDWBORAVXJGWPK-UHFFFAOYSA-N 0 0 267.354 2.115 1 0 in-vitro CEAFRN NC1=C[C@@H](C(=O)c2ccncc2)c2nc3ccccc3nc21 ZINC000102982300 185801967 /nfs/dbraw/zinc/80/19/67/185801967.db2.gz OGCQPZHOIFQKIG-LLVKDONJSA-N 0 0 288.310 2.305 1 0 CEAFRN C[C@@H](c1ccc(C(F)(F)F)nc1)[S@@](C)(=O)=NC(N)=O ZINC000103197863 185815751 /nfs/dbraw/zinc/81/57/51/185815751.db2.gz YLQFVPNHUKREEW-INMOSUBGSA-N 0 0 295.286 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Cn1cnc(NC(=O)c2cccc(Oc3cccnc3)c2)n1 ZINC000096939167 185133349 /nfs/dbraw/zinc/13/33/49/185133349.db2.gz OXYPKCLVWYGKRK-UHFFFAOYSA-N 0 0 295.302 2.255 1 0 CEAFRN C[C@@H](O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000143852825 136392853 /nfs/dbraw/zinc/39/28/53/136392853.db2.gz KNQNDRIJHNYXGG-SNVBAGLBSA-N 0 0 274.286 2.166 1 0 CEAFRN C[C@H]1CCC/C=C/CC[C@H](O)CC[C@@H](O)/C=C/C(=O)O1 ZINC000085488914 290846525 /nfs/dbraw/zinc/84/65/25/290846525.db2.gz UAWWEDXWNRUZCZ-UDYYZHIBSA-N 0 0 282.380 2.497 1 0 biogenic,in-vitro CEAFRN Nc1cccn2cc(Cc3ccc(F)cc3)c(=O)nc12 ZINC000169326952 188658806 /nfs/dbraw/zinc/65/88/06/188658806.db2.gz MCYIXVBJKSYFIU-UHFFFAOYSA-N 0 0 269.279 2.007 1 0 CEAFRN CN1c2cccnc2N(CCF)c2ncccc2C1=O ZINC000000013463 169505902 /nfs/dbraw/zinc/50/59/02/169505902.db2.gz VHWMCYSUONKRJA-UHFFFAOYSA-N 0 0 272.283 2.174 1 0 CEAFRN CN1OCC(=O)N(c2ccc(C(C)(C)C)cc2)C1=S ZINC000000003158 134516534 /nfs/dbraw/zinc/51/65/34/134516534.db2.gz ONIKUIOIIJYBGQ-UHFFFAOYSA-N 0 0 278.377 2.479 1 0 CEAFRN 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CCOC(=O)/C=C\n1nnnc1-c1ccccc1Cl ZINC000040979492 174444946 /nfs/dbraw/zinc/44/49/46/174444946.db2.gz DGNMSAGNIAHKFN-FPLPWBNLSA-N 0 0 278.699 2.027 1 0 CEAFRN CC(=O)O[C@H]1C=CC(=O)O[C@@H]1/C=C/c1ccccc1 ZINC000072113134 176317693 /nfs/dbraw/zinc/31/76/93/176317693.db2.gz PKVIZAJGBQSDSX-JYASZMECSA-N 0 0 258.273 2.113 1 0 CEAFRN COc1ccc(C(C)=O)cc1C(=O)CC(C)(C)O ZINC000049047538 523790824 /nfs/dbraw/zinc/79/08/24/523790824.db2.gz DAROMUZNSGMNST-UHFFFAOYSA-N 0 0 250.294 2.242 1 0 CEAFRN CN1CCOc2cc(COc3ccccc3)cnc21 ZINC000066098330 523953697 /nfs/dbraw/zinc/95/36/97/523953697.db2.gz XAGOQHLVLYAAMO-UHFFFAOYSA-N 0 0 256.305 2.489 1 0 in-vitro CEAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387134 574417831 /nfs/dbraw/zinc/41/78/31/574417831.db2.gz RINRBYJTANBROJ-ZWNOBZJWSA-N 0 0 278.352 2.004 1 0 endogenous,in-vitro CEAFRN O=C1NCCn2cc([C@H](O)c3ccccc3)c3cccc1c32 ZINC000003832194 581101271 /nfs/dbraw/zinc/10/12/71/581101271.db2.gz PWWOQBLCBMLCNU-QGZVFWFLSA-N 0 0 292.338 2.466 1 0 CEAFRN C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)C[C@H](C)C3=C[C@@H]21 ZINC000095591281 185014340 /nfs/dbraw/zinc/01/43/40/185014340.db2.gz HAJHRAMQWCGKJD-RDFJVICFSA-N 0 0 250.338 2.291 1 0 CEAFRN O=c1cc(-c2cc(O)cc(O)c2)[nH]c2cc3c(cc12)OCO3 ZINC000096913332 185129333 /nfs/dbraw/zinc/12/93/33/185129333.db2.gz CEELWZUOZXYGKL-UHFFFAOYSA-N 0 0 297.266 2.335 1 0 CEAFRN CCCCCC(=O)[C@@]1(O)CCC(=O)N1CC(C)C ZINC000014657837 290840338 /nfs/dbraw/zinc/84/03/38/290840338.db2.gz ZJYUFDTTZVGZAW-AWEZNQCLSA-N 0 0 255.358 2.103 1 0 biogenic,in-vitro CEAFRN CC(=O)Nc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CC[C@@H]2C)cc1 ZINC000169299250 188656293 /nfs/dbraw/zinc/65/62/93/188656293.db2.gz ROKAEAVGHPIHCA-CUOATXAZSA-N 0 0 276.336 2.159 1 0 CEAFRN O=C(NC1CCCC1)[C@@H]1CCC(=O)N1C1CCCCC1 ZINC000000219801 169579064 /nfs/dbraw/zinc/57/90/64/169579064.db2.gz QSWQHWWUXOVMRI-AWEZNQCLSA-N 0 0 278.396 2.369 3 0 CEAFRN Cc1ccc(N2CCCC[C@H]2OCCC(N)=O)cc1 ZINC000086862483 256811822 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