smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(N)=NC(=O)C1=Cc1cc(O)ccc1Br ZINC000019851370 282668500 /nfs/dbraw/zinc/66/85/00/282668500.db2.gz PAWRXIJKNZRHQS-UITAMQMPSA-N 0 0 296.124 1.282 1 0 CDAFRN CCCCNC(=S)Nc1ncnc2[nH]cnc21 ZINC000169316765 188657718 /nfs/dbraw/zinc/65/77/18/188657718.db2.gz HPOZQOPMZRGHSZ-UHFFFAOYSA-N 0 0 250.331 1.439 1 0 CDAFRN CC(=O)O[C@]12CCCC[C@H]1[C@]1(O)[C@H]2CCCC[C@@H]1O ZINC000005712148 170132141 /nfs/dbraw/zinc/13/21/41/170132141.db2.gz CUOHVBLGAPDKIE-AIEDFZFUSA-N 0 0 268.353 1.774 1 0 CDAFRN CCN1c2ncc(N)cc2C(=O)N(C)c2cccnc21 ZINC000005842390 170146024 /nfs/dbraw/zinc/14/60/24/170146024.db2.gz ZQEDJHKILXMIFY-UHFFFAOYSA-N 0 0 269.308 1.807 1 0 CDAFRN CC/C=C/C[C@H](O)[C@H]1C[C@H]2O[C@H](CC(=O)OC)C[C@H]2O1 ZINC000005922631 170155712 /nfs/dbraw/zinc/15/57/12/170155712.db2.gz FITZFEJIAICUEZ-KTRHLVFXSA-N 0 0 284.352 1.582 1 0 CDAFRN CCN1c2ncccc2C(=O)N(C)c2ccc(N)nc21 ZINC000006385165 170196680 /nfs/dbraw/zinc/19/66/80/170196680.db2.gz FKILDBZQNRAKED-UHFFFAOYSA-N 0 0 269.308 1.807 1 0 CDAFRN CCCn1c2[nH]c(C(C3CC3)C3CC3)nc2c(=O)[nH]c1=O ZINC000012405429 170485474 /nfs/dbraw/zinc/48/54/74/170485474.db2.gz AEWZPTKAJDLRTQ-UHFFFAOYSA-N 0 0 288.351 1.727 1 0 CDAFRN CN1C(=O)c2cc3ccccc3cc2[C@]12CC(=O)NC2=O ZINC000013651406 170573897 /nfs/dbraw/zinc/57/38/97/170573897.db2.gz KGKCSQHSKCCIHD-INIZCTEOSA-N 0 0 280.283 1.167 1 0 CDAFRN NC(=O)N(O)CC1=Cc2cc(Br)ccc2OC1 ZINC000013833881 170602394 /nfs/dbraw/zinc/60/23/94/170602394.db2.gz ATSJRCBQGLUOCE-UHFFFAOYSA-N 0 0 299.124 1.995 1 0 CDAFRN CN1C(=O)[C@]2(c3ccccc3)C[C@H]1NC(=O)c1ccccc12 ZINC000026744821 171497700 /nfs/dbraw/zinc/49/77/00/171497700.db2.gz BFJRTNZDHANMHO-YJBOKZPZSA-N 0 0 292.338 1.904 1 0 CDAFRN O=C(OC1[C@H]2CC3C[C@@H]1N2CC3=O)c1c[nH]c2ccccc12 ZINC000026940026 171503591 /nfs/dbraw/zinc/50/35/91/171503591.db2.gz OPCCXGXGEHABFP-IPYFJABRSA-N 0 0 296.326 1.739 1 0 CDAFRN COc1ccc(S(=O)(=O)c2nonc2C)cc1 ZINC000026986979 171505450 /nfs/dbraw/zinc/50/54/50/171505450.db2.gz VPCUSVBCDLPGIW-UHFFFAOYSA-N 0 0 254.267 1.219 1 0 CDAFRN CCCn1cnc2c3nc(-c4ccco4)nn3c(N)nc21 ZINC000028877464 171579552 /nfs/dbraw/zinc/57/95/52/171579552.db2.gz NPTQSYGGTNAYGX-UHFFFAOYSA-N 0 0 283.295 1.726 1 0 CDAFRN CC(=O)O[C@H](c1ccccc1)[C@H](O)[C@H]1CC=CC(=O)O1 ZINC000040979657 174444886 /nfs/dbraw/zinc/44/48/86/174444886.db2.gz VWWLVBSOTCIVHI-BPLDGKMQSA-N 0 0 276.288 1.523 1 0 CDAFRN COC(=O)[C@@]1(C)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1 ZINC000072119661 176319440 /nfs/dbraw/zinc/31/94/40/176319440.db2.gz LUJGWJUQPYGLLB-ZUZCIYMTSA-N 0 0 277.320 1.605 1 0 CDAFRN CC1=C2[C@H](O)C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1O ZINC000029042127 278493427 /nfs/dbraw/zinc/49/34/27/278493427.db2.gz XWGNIHFUPLLNBR-GVUJHPQVSA-N 0 0 278.304 1.716 1 0 biogenic,in-vitro CDAFRN CCOC(=O)C[C@H]1c2ccccc2-n2nncc2CN1C ZINC000061943103 520900376 /nfs/dbraw/zinc/90/03/76/520900376.db2.gz RMQXAGHWRYUWAY-AWEZNQCLSA-N 0 0 286.335 1.707 3 0 CDAFRN Cc1cc2c(c(CO)c1CCO)C(=O)C(C)(C)[C@@H]2O ZINC000014682814 560224211 /nfs/dbraw/zinc/22/42/11/560224211.db2.gz IBIIWSKOZHHITE-CYBMUJFWSA-N 0 0 264.321 1.278 1 0 biogenic,in-vitro CDAFRN CC(C)[C@@H]1CN(c2ncc(F)cn2)C[C@H]1NC(=O)N(C)C ZINC000095521640 679002918 /nfs/dbraw/zinc/00/29/18/679002918.db2.gz ULSZLQUBUGWTBE-NWDGAFQWSA-N 0 0 295.362 1.348 1 0 CDAFRN OCc1cn(-c2ccccc2OC(F)(F)F)nn1 ZINC000585143547 342173252 /nfs/dbraw/zinc/17/32/52/342173252.db2.gz RBKSINSSUQDVBP-UHFFFAOYSA-N 0 0 259.187 1.658 2 0 CDAFRN CC(C)Cc1nc2c(nnn2C[C@@H]2CCCCO2)c(N)n1 ZINC000084688760 178914845 /nfs/dbraw/zinc/91/48/45/178914845.db2.gz GWILAIQOLBYZOK-JTQLQIEISA-N 0 0 290.371 1.571 1 0 CDAFRN CCCc1nc2c(nnn2C[C@H]2CCCCO2)c(N)n1 ZINC000084729684 178921856 /nfs/dbraw/zinc/92/18/56/178921856.db2.gz UVHYZKITWKDYRS-SECBINFHSA-N 0 0 276.344 1.325 1 0 CDAFRN COc1ccc(OC)c(-n2nnc(-c3cccnc3)n2)c1 ZINC000103224523 185817070 /nfs/dbraw/zinc/81/70/70/185817070.db2.gz HPKPCQAPLVZDLB-UHFFFAOYSA-N 0 0 283.291 1.742 1 0 CDAFRN CNC(=S)Nc1ccc(C2N=NC(=S)O2)cc1 ZINC000006027138 170169841 /nfs/dbraw/zinc/16/98/41/170169841.db2.gz FVXQGUZXJNFVPK-UHFFFAOYSA-N 0 0 266.351 1.942 1 0 CDAFRN CC(C)=CCN1Cc2ncnc3[nH]c(=O)n(c32)C[C@H]1C ZINC000006488686 170205327 /nfs/dbraw/zinc/20/53/27/170205327.db2.gz UJXOQZWFBKYUOT-SNVBAGLBSA-N 0 0 273.340 1.702 1 0 CDAFRN Nc1nc2n(n1)C(=O)C[C@@H](c1ccc(Cl)cc1)N2 ZINC000015953337 170683785 /nfs/dbraw/zinc/68/37/85/170683785.db2.gz GDYFBIZAFQNXCN-QMMMGPOBSA-N 0 0 263.688 1.711 3 0 CDAFRN CC[C@@H](C)[C@@H](NC(=O)NO)C(=O)NC1CCCC1 ZINC000028112579 171548242 /nfs/dbraw/zinc/54/82/42/171548242.db2.gz GINAJDRRGGODQJ-PSASIEDQSA-N 0 0 257.334 1.148 1 0 CDAFRN CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)c(O)c2)C(=O)O1 ZINC000040503461 174300497 /nfs/dbraw/zinc/30/04/97/174300497.db2.gz SWXYXGIIOFQGBT-NSHDSACASA-N 0 0 292.291 1.056 1 0 CDAFRN COc1cccc([C@]2(c3ccccc3)NC(=N)N(C)C2=O)c1 ZINC000045290914 175354055 /nfs/dbraw/zinc/35/40/55/175354055.db2.gz BNTCTQFWBJMVDZ-KRWDZBQOSA-N 0 0 295.342 1.935 1 0 CDAFRN Cc1ccc(C)c2c1C[C@H](Cn1cc(CCO)nn1)O2 ZINC000045298955 175354744 /nfs/dbraw/zinc/35/47/44/175354744.db2.gz SQJTWPQONMKFLX-CYBMUJFWSA-N 0 0 273.336 1.433 1 0 CDAFRN CN(C)c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1 ZINC000071318834 176122307 /nfs/dbraw/zinc/12/23/07/176122307.db2.gz IYWBGQMZDRCNAW-UHFFFAOYSA-N 0 0 269.312 1.250 1 0 CDAFRN Cn1nc2c3c1cc(-c1ccccc1)nc3NCC(=O)N2 ZINC000072112201 176317543 /nfs/dbraw/zinc/31/75/43/176317543.db2.gz BOCDVIOYUBLPRI-UHFFFAOYSA-N 0 0 279.303 1.999 1 0 CDAFRN CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)cc1 ZINC000058590576 521519089 /nfs/dbraw/zinc/51/90/89/521519089.db2.gz MFTLTKLDRPHCAB-LBPRGKRZSA-N 0 0 280.755 1.967 1 0 CDAFRN CCc1cnc(N)nc1NCCn1cc(Cl)cn1 ZINC000095374008 682271397 /nfs/dbraw/zinc/27/13/97/682271397.db2.gz PTFREWGGBYXOKO-UHFFFAOYSA-N 0 0 266.736 1.583 1 0 CDAFRN O=C(O[C@@H]1C=C[C@@H](n2ccc(=O)[nH]c2=O)C1)c1ccccc1 ZINC000103300362 185828309 /nfs/dbraw/zinc/82/83/09/185828309.db2.gz XZRCLFQRJFGKKT-CHWSQXEVSA-N 0 0 298.298 1.263 1 0 CDAFRN CC(C)(C)n1nc2c(c1NC(=O)C1CC1)C[S@](=O)C2 ZINC000000212313 169576662 /nfs/dbraw/zinc/57/66/62/169576662.db2.gz OVIRCCBGOOJYIH-LJQANCHMSA-N 0 0 281.381 1.749 1 0 CDAFRN COc1ccc(N2C(=O)c3cccnc3S2(=O)=O)cc1 ZINC000001862027 169761305 /nfs/dbraw/zinc/76/13/05/169761305.db2.gz GMONRTKOBGKSNA-UHFFFAOYSA-N 0 0 290.300 1.439 1 0 CDAFRN CS(=O)(=O)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1 ZINC000003956143 169926481 /nfs/dbraw/zinc/92/64/81/169926481.db2.gz GTXCWPSZTQQKNQ-AWEZNQCLSA-N 0 0 295.408 1.334 1 0 CDAFRN CC1(C)c2cc(-c3ccc(=O)[nH]n3)ccc2NC1=O ZINC000005114535 170067039 /nfs/dbraw/zinc/06/70/39/170067039.db2.gz XYUOWTGQHOUXIO-UHFFFAOYSA-N 0 0 255.277 1.667 1 0 CDAFRN CC(=O)[C@H]1C(=O)N(C(C)C)C[C@@H]2CCC(=O)C[C@@H]21 ZINC000005732623 170134742 /nfs/dbraw/zinc/13/47/42/170134742.db2.gz HOWACHGEYGPTDK-WCFLWFBJSA-N 0 0 251.326 1.428 1 0 CDAFRN C[C@@H](OC(=O)C1=COCCO1)C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000007655424 170296005 /nfs/dbraw/zinc/29/60/05/170296005.db2.gz CQROQACUMGCFHC-QJPTWQEYSA-N 0 0 297.351 1.501 1 0 CDAFRN CCNC1=NS(=O)(=O)c2cc(F)c(Cl)cc2N1 ZINC000013648655 170572872 /nfs/dbraw/zinc/57/28/72/170572872.db2.gz TZFARSVTBIKRDS-UHFFFAOYSA-N 0 0 277.708 1.559 1 0 CDAFRN O=S1(=O)[C@H]2C[C@H]3C=C[C@]2(CN1Cc1cccc(F)c1)O3 ZINC000013830857 170602184 /nfs/dbraw/zinc/60/21/84/170602184.db2.gz KRYLVLFFAZHFMJ-HZSPNIEDSA-N 0 0 295.335 1.437 1 0 CDAFRN CC(=O)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 ZINC000026168926 171474362 /nfs/dbraw/zinc/47/43/62/171474362.db2.gz PTBXSWTYQISBTJ-CQSZACIVSA-N 0 0 258.321 1.365 1 0 CDAFRN CCC(=O)Nc1ccc2c(c1)C[C@H]1CC(=O)NN=C21 ZINC000026270792 171477614 /nfs/dbraw/zinc/47/76/14/171477614.db2.gz FYJYDDFHBLJYQV-VIFPVBQESA-N 0 0 257.293 1.431 1 0 CDAFRN Cc1ccc(Cc2ncn3c2[nH]c(=S)[nH]c3=O)cc1 ZINC000027108855 171508278 /nfs/dbraw/zinc/50/82/78/171508278.db2.gz QKOCTYUXNMMXHZ-UHFFFAOYSA-N 0 0 272.333 1.606 1 0 CDAFRN COc1cc(C(N)=O)ccc1-c1cn2ccncc2n1 ZINC000027556812 171521116 /nfs/dbraw/zinc/52/11/16/171521116.db2.gz GFOBKWGJTTXOIE-UHFFFAOYSA-N 0 0 268.276 1.504 1 0 CDAFRN O=C1c2cc3c(cc2[C@@H]2N[C@@H]4CCC[C@]14O2)OCO3 ZINC000031817648 171648511 /nfs/dbraw/zinc/64/85/11/171648511.db2.gz APJLGROTJSAOAA-MRVWCRGKSA-N 0 0 259.261 1.521 1 0 CDAFRN CCCC[C@@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O ZINC000040393067 174252204 /nfs/dbraw/zinc/25/22/04/174252204.db2.gz DYWKRIWLCNEWRY-SHYGTOARSA-N 0 0 268.309 1.507 1 0 biogenic,in-vitro CDAFRN O=C(Cc1cccnc1)N1CCC[C@H]1C(=O)N1CCCC1 ZINC000040576136 174341898 /nfs/dbraw/zinc/34/18/98/174341898.db2.gz WEMJLVPKPHCWAR-AWEZNQCLSA-N 0 0 287.363 1.238 1 0 CDAFRN O=C1O[C@@H](CO)CN1c1ccc(N2CCCOCC2)cc1 ZINC000040847866 174419777 /nfs/dbraw/zinc/41/97/77/174419777.db2.gz DMBFCNCCEZZFHC-CQSZACIVSA-N 0 0 292.335 1.231 1 0 CDAFRN CC(C)(C)C1=C[C@@](O)(C(F)(F)F)N(C(N)=O)N1 ZINC000040847794 174420001 /nfs/dbraw/zinc/42/00/01/174420001.db2.gz WHTFJKPRPIPBGZ-MRVPVSSYSA-N 0 0 253.224 1.424 1 0 CDAFRN O=C(c1ccn(CCc2nn[nH]n2)c1)c1ccccc1 ZINC000045339137 175361134 /nfs/dbraw/zinc/36/11/34/175361134.db2.gz DXXTVKSZGKZTIZ-UHFFFAOYSA-N 0 0 267.292 1.475 1 0 CDAFRN CC(=O)Nc1coc2cc(OC(C)=O)cc(=O)c-2c1O ZINC000045370338 175363575 /nfs/dbraw/zinc/36/35/75/175363575.db2.gz SLNLRXRPGHQZJL-UHFFFAOYSA-N 0 0 277.232 1.382 1 0 CDAFRN CN(C)c1nccc(-c2ccc3c(N)n[nH]c3c2)n1 ZINC000071316547 176121948 /nfs/dbraw/zinc/12/19/48/176121948.db2.gz DBVMFHRZSPEVFQ-UHFFFAOYSA-N 0 0 254.297 1.668 1 0 CDAFRN CC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000071316783 176122065 /nfs/dbraw/zinc/12/20/65/176122065.db2.gz OLTLCPGFNFJXOB-UHFFFAOYSA-N 0 0 272.182 1.328 1 0 CDAFRN COc1ccc(C2=NN(Cn3cncn3)C(=O)CC2)cc1 ZINC000049807975 523878637 /nfs/dbraw/zinc/87/86/37/523878637.db2.gz XQZMDJSPIZDQCZ-UHFFFAOYSA-N 0 0 285.307 1.271 1 0 CDAFRN CNC(=O)C[C@H]1C(=O)N(C2CCCCC2)C[C@@H]1CSC ZINC000061923627 524075740 /nfs/dbraw/zinc/07/57/40/524075740.db2.gz IAYXMEQYDSMRLZ-DGCLKSJQSA-N 0 0 298.452 1.893 3 0 CDAFRN C/C1=C/[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(CO)=C\C[C@H]1O ZINC000015058665 571729584 /nfs/dbraw/zinc/72/95/84/571729584.db2.gz KUERQAIAYCRGOB-CFQFWYMFSA-N 0 0 266.337 1.574 1 0 endogenous,in-man CDAFRN CN[C@@]1(c2ccccc2Cl)C[C@H](O)CCC1=O ZINC000095617662 571796311 /nfs/dbraw/zinc/79/63/11/571796311.db2.gz RHZRNGQIDYHQPV-NOZJJQNGSA-N 0 0 253.729 1.869 1 0 endogenous,world CDAFRN C[C@H]1C(=O)O[C@@H]2[C@@H]1[C@@H](O)C[C@]1(C)CCC(=O)[C@H](C)[C@@H]21 ZINC000100779852 571832108 /nfs/dbraw/zinc/83/21/08/571832108.db2.gz SCHUPVUUEKIZGP-LPLNUDOESA-N 0 0 266.337 1.550 1 0 endogenous,in-man CDAFRN CN1C(=O)[C@@H](O)[C@@H](c2ccccc2)[C@@H]1[C@H](O)c1ccccc1 ZINC000096014393 185066389 /nfs/dbraw/zinc/06/63/89/185066389.db2.gz WGYGSZOQGYRGIP-HZMVEIRTSA-N 0 0 297.354 1.705 1 0 biogenic,in-man CDAFRN CC(C)=CCCC1=C2[C@H](C[C@@]3(C)O[C@H]3[C@H]2O)OC1=O ZINC000036460838 290822652 /nfs/dbraw/zinc/82/26/52/290822652.db2.gz TVGBYMMWMJGHSY-GZCFXPHUSA-N 0 0 264.321 1.877 1 0 biogenic,in-vitro CDAFRN O=C(CN1CC[N@@H+]2CCCC[C@@H]2C1)NC1CCCCC1 ZINC000096271321 360325217 /nfs/dbraw/zinc/32/52/17/360325217.db2.gz PXOBGDYIICJHAN-OAHLLOKOSA-N 0 0 279.428 1.605 1 0 CDAFRN Cc1c2c(nc3c(C(=O)NC4CC4)cnn31)CCCC2 ZINC000003035459 169850488 /nfs/dbraw/zinc/85/04/88/169850488.db2.gz NZCMKJKSUVBZTN-UHFFFAOYSA-N 0 0 270.336 1.809 3 0 CDAFRN C[C@@H]1CC(=O)NN=C1c1ccc2c(c1)NC(=O)[C@@H](C)O2 ZINC000003781031 169912223 /nfs/dbraw/zinc/91/22/23/169912223.db2.gz BCIUFOLSCVXCIO-HTQZYQBOSA-N 0 0 273.292 1.266 1 0 CDAFRN CC(=O)CCN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O ZINC000005220223 170076979 /nfs/dbraw/zinc/07/69/79/170076979.db2.gz CKWUCVCVFDLHFA-MRXNPFEDSA-N 0 0 286.331 1.749 3 0 CDAFRN CCOC(CN(CC(OCC)OCC)N=O)OCC ZINC000005858559 170147967 /nfs/dbraw/zinc/14/79/67/170147967.db2.gz CLLVHWHUSNPTPA-UHFFFAOYSA-N 0 0 278.349 1.768 1 0 CDAFRN O=S1(=O)N=C(NC2CC2)Nc2ccc(Cl)cc21 ZINC000013524690 170558193 /nfs/dbraw/zinc/55/81/93/170558193.db2.gz KKYMGLVGVRQGDU-UHFFFAOYSA-N 0 0 271.729 1.562 1 0 CDAFRN NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1n[nH]cc1-2 ZINC000014945798 170649397 /nfs/dbraw/zinc/64/93/97/170649397.db2.gz KRQOODWTFDTOCD-UHFFFAOYSA-N 0 0 297.293 1.599 1 0 CDAFRN C[C@@H]1C[C@H](C)C[C@H]([C@H](O)CC2CC(=O)N(C)C(=O)C2)[C@H]1O ZINC000031870587 171651964 /nfs/dbraw/zinc/65/19/64/171651964.db2.gz RPDMMGDYKFBERB-QTUBRAOZSA-N 0 0 297.395 1.176 1 0 CDAFRN Cc1cccc(CN2C[C@]34CC[C@H](C[C@@H]3S2(=O)=O)O4)c1 ZINC000036388467 172628658 /nfs/dbraw/zinc/62/86/58/172628658.db2.gz YDBMOYSGCDASLJ-QLFBSQMISA-N 0 0 293.388 1.831 1 0 CDAFRN CC(=O)c1ccc(-n2ccc3c2C(=O)NCCC3=O)cc1 ZINC000072170773 176333140 /nfs/dbraw/zinc/33/31/40/176333140.db2.gz GSUYRYIIBFGFIP-UHFFFAOYSA-N 0 0 282.299 1.996 1 0 CDAFRN CCOCC(=O)NCCc1nc(C)cc(C(F)(F)F)n1 ZINC000075170636 176671040 /nfs/dbraw/zinc/67/10/40/176671040.db2.gz FBXOJLPAGUJUNK-UHFFFAOYSA-N 0 0 291.273 1.499 1 0 CDAFRN C[C@@H]1CCC/C=C/[C@H]2C[C@@H](O)C[C@@H]2[C@@H](O)/C=C\C(=O)O1 ZINC000013468656 277670908 /nfs/dbraw/zinc/67/09/08/277670908.db2.gz KQNZDYYTLMIZCT-MCEJQGQESA-N 0 0 280.364 1.962 1 0 CDAFRN OC[C@@H]1CCCC[C@@H]1N1C=N[C@H]2C(Cl)=NC=N[C@H]21 ZINC000049932953 527588433 /nfs/dbraw/zinc/58/84/33/527588433.db2.gz RRYMGNZWDKQWMN-GMOBBJLQSA-N 0 0 268.748 1.255 1 0 CDAFRN C[C@]1(O)C[C@H]2CC(=O)[C@]34CCC[N@@H+]3CCC[C@@]24[C@@H](O)C1 ZINC000014696547 560224601 /nfs/dbraw/zinc/22/46/01/560224601.db2.gz SWDKDXWGADMDSP-DGVSKKNDSA-N 0 0 279.380 1.096 1 0 biogenic,in-vitro CDAFRN CC1(C)Oc2cc3oc(CO)cc(O)c-3c(=O)c2C[C@H]1O ZINC000015263874 560229897 /nfs/dbraw/zinc/22/98/97/560229897.db2.gz HVGQWHMSVYODLJ-GFCCVEGCSA-N 0 0 292.287 1.065 1 0 biogenic,in-vitro CDAFRN CO[C@H]1OC[C@@]2(O)[C@@H](O)[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@]132 ZINC000100777199 571823332 /nfs/dbraw/zinc/82/33/32/571823332.db2.gz DEBINYRQIQKNDF-QVYRZPTDSA-N 0 0 282.380 1.544 1 0 endogenous,in-man CDAFRN CC1(C)[C@@H](O)CC[C@@]23[C@@H](O)O[C@@H]4OCC(=CC[C@H]21)[C@H]43 ZINC000100779644 571831742 /nfs/dbraw/zinc/83/17/42/571831742.db2.gz INMDHOFDLKYMSO-MRWSCNBVSA-N 0 0 266.337 1.421 1 0 endogenous,in-man CDAFRN 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COC(=O)[C@@H]1OC(=O)N(SC)[C@H]1c1ccccc1 ZINC000040763405 174397071 /nfs/dbraw/zinc/39/70/71/174397071.db2.gz LCZFKUAKTMAXIJ-VHSXEESVSA-N 0 0 267.306 2.000 1 0 CDAFRN Cc1ccc(-c2cc(C(=O)NCc3ccc[nH]3)nc(N)n2)o1 ZINC000045365893 175362490 /nfs/dbraw/zinc/36/24/90/175362490.db2.gz OHYATDXPRIBEDD-UHFFFAOYSA-N 0 0 297.318 1.885 1 0 CDAFRN O=C1CCc2cc(-c3cncnc3)cc3c2N1CC3 ZINC000071329451 176123989 /nfs/dbraw/zinc/12/39/89/176123989.db2.gz MBQCMTFGARGXAF-UHFFFAOYSA-N 0 0 251.289 1.979 1 0 CDAFRN CC(C)c1nn2cccc3c2c1C1=NNC(=O)C[C@@H]1C3 ZINC000071331784 176125016 /nfs/dbraw/zinc/12/50/16/176125016.db2.gz ILWSFPXUPRYFBF-JTQLQIEISA-N 0 0 268.320 1.854 1 0 CDAFRN CO[C@@H]1CO[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@H]1O ZINC000072111273 176317760 /nfs/dbraw/zinc/31/77/60/176317760.db2.gz RTIGQVBXWDQTSR-QXSJWSMHSA-N 0 0 290.315 1.312 1 0 CDAFRN COC[C@H](OC)[C@H](OC)c1ccc(S(C)(=O)=O)cc1 ZINC000072125755 176320703 /nfs/dbraw/zinc/32/07/03/176320703.db2.gz ZGMHNOZALIMZLI-QWHCGFSZSA-N 0 0 288.365 1.439 1 0 CDAFRN COc1ccc(CNC(=O)c2c(C)occ(O)c2=O)cc1 ZINC000045483859 524065122 /nfs/dbraw/zinc/06/51/22/524065122.db2.gz IVGSTMMMIBMQSJ-UHFFFAOYSA-N 0 0 289.287 1.592 1 0 CDAFRN COc1cc2cc(CC(C)=O)c(=O)oc2c(OC)c1 ZINC000013328392 560214411 /nfs/dbraw/zinc/21/44/11/560214411.db2.gz BJPJLXWZMLOJNS-UHFFFAOYSA-N 0 0 262.261 1.942 1 0 biogenic,in-vitro CDAFRN CC1(C)[C@H](O)CC[C@@]2(C)[C@@H](CO)C(CO)=CC[C@@H]12 ZINC000015147949 571732728 /nfs/dbraw/zinc/73/27/28/571732728.db2.gz FLJVCTAWIDPKTG-XPCVCDNBSA-N 0 0 254.370 1.721 1 0 endogenous,in-man CDAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387211 574417885 /nfs/dbraw/zinc/41/78/85/574417885.db2.gz HUWDMGFDMVZXJT-NOZJJQNGSA-N 0 0 294.351 1.709 1 0 endogenous,in-vitro CDAFRN CC[C@H](C)[C@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387219 574417895 /nfs/dbraw/zinc/41/78/95/574417895.db2.gz HUWDMGFDMVZXJT-ZANVPECISA-N 0 0 294.351 1.709 1 0 endogenous,in-vitro CDAFRN Cn1c2ccc(O)cc2c2c1ccc1c2C(=O)NC1=O ZINC000040847792 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C[C@H](NC(=O)CC[C@H]1CCC(=O)N1)c1ccccc1 ZINC000013831358 391729568 /nfs/dbraw/zinc/72/95/68/391729568.db2.gz VHRWBTLPHNRAGW-AAEUAGOBSA-N 0 0 260.337 1.923 3 0 CDAFRN O=c1[nH]c2ccsc2c(=O)n1COCc1ccccc1 ZINC000001645964 169732491 /nfs/dbraw/zinc/73/24/91/169732491.db2.gz UDLIXGWMJJUFQK-UHFFFAOYSA-N 0 0 288.328 1.926 1 0 CDAFRN Cc1ccc2c(c1)N([C@@H](C)C(=O)N1CCCC1)C(=O)CO2 ZINC000000423165 134526980 /nfs/dbraw/zinc/52/69/80/134526980.db2.gz OYVKUCHVVPCYEV-LBPRGKRZSA-N 0 0 288.347 1.731 1 0 CDAFRN CC1(C)C[C@@H]2/C(CO)=C\C=C/[C@](C)(O)CC[C@]21O ZINC000005663967 170125528 /nfs/dbraw/zinc/12/55/28/170125528.db2.gz FCUGGFFHQXNXJN-RSHUHLJOSA-N 0 0 252.354 1.783 1 0 CDAFRN Cc1[nH]c2nc(N)[nH]c(=O)c2c1CSc1ccncc1 ZINC000005891290 170150800 /nfs/dbraw/zinc/15/08/00/170150800.db2.gz XMNSSOYJBCPOAX-UHFFFAOYSA-N 0 0 287.348 1.829 1 0 CDAFRN COC(=O)C1=NN[C@@H](C(=O)c2ccco2)[C@H]1c1ccccc1 ZINC000006720912 170231983 /nfs/dbraw/zinc/23/19/83/170231983.db2.gz VPZRCPXDDJDVEO-CHWSQXEVSA-N 0 0 298.298 1.747 3 0 CDAFRN COC(=O)Cc1cc(O)c(OC)c(Br)c1 ZINC000013379442 170547338 /nfs/dbraw/zinc/54/73/38/170547338.db2.gz QABMWYHERQJVHT-UHFFFAOYSA-N 0 0 275.098 1.879 1 0 CDAFRN O=c1[nH]c(=O)n(Cc2ccccc2)c2nc3ccccn3c21 ZINC000013475094 170554549 /nfs/dbraw/zinc/55/45/49/170554549.db2.gz JHTRSVKUCQEETB-UHFFFAOYSA-N 0 0 292.298 1.386 1 0 in-vivo CDAFRN CCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1 ZINC000013589224 170566865 /nfs/dbraw/zinc/56/68/65/170566865.db2.gz ZFWKNIDIWKSQEP-UHFFFAOYSA-N 0 0 287.337 1.616 1 0 in-vivo CDAFRN CC[C@@H]1COCCS(=O)(=O)N1Cc1ccccc1C ZINC000015934996 170682933 /nfs/dbraw/zinc/68/29/33/170682933.db2.gz ZREHSGSGTGDMOC-CQSZACIVSA-N 0 0 283.393 1.936 3 0 CDAFRN O=S1(=O)C[C@@]2(N3CCOCC3)CCCCCC[C@H]21 ZINC000020665180 171269361 /nfs/dbraw/zinc/26/93/61/171269361.db2.gz MIFUITDIBAETSX-OLZOCXBDSA-N 0 0 273.398 1.209 3 0 CDAFRN C[C@@H](CC1CCCCC1)N(C)C(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027647117 171526309 /nfs/dbraw/zinc/52/63/09/171526309.db2.gz UJDCUOQKXLXENH-CMPLNLGQSA-N 0 0 270.373 1.606 1 0 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0 254.282 1.905 1 0 CDAFRN NC(=O)c1cc(-c2ccncc2)[nH]c1Br ZINC000064526975 527023052 /nfs/dbraw/zinc/02/30/52/527023052.db2.gz OCVVPWSQNQOFPV-UHFFFAOYSA-N 0 0 266.098 1.938 1 0 CDAFRN O=C1[C@H]2CCCN2[C@@H](c2cccnc2)N1c1ccccn1 ZINC000057011108 527118648 /nfs/dbraw/zinc/11/86/48/527118648.db2.gz HULICTYRJHUNST-UKRRQHHQSA-N 0 0 280.331 1.986 1 0 CDAFRN C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2C=C[C@@H]3N1[C@]3(O)C2 ZINC000085547887 560072171 /nfs/dbraw/zinc/07/21/71/560072171.db2.gz DPWNKVLHGWYFMC-QOCLBCMRSA-N 0 0 255.317 1.934 1 0 biogenic,in-vitro CDAFRN CC(C)[C@@H]1[C@H]2C(=O)O[C@@H]1[C@H](O)[C@@]1(C)[C@@H]2CC[C@@H]1CO ZINC000095910404 290823245 /nfs/dbraw/zinc/82/32/45/290823245.db2.gz VMNWIBLINPXRPX-RBXVXMJQSA-N 0 0 268.353 1.200 1 0 biogenic,in-vitro CDAFRN CCCS(=O)(=O)c1nncn1-c1ccccc1 ZINC000103282633 185825301 /nfs/dbraw/zinc/82/53/01/185825301.db2.gz YDLFJDDBMZYLGF-UHFFFAOYSA-N 0 0 251.311 1.451 1 0 CDAFRN [O-]C1=[NH+]N(c2ccnc3cc(Cl)ccc32)CCN1 ZINC000027310482 134750144 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ZINC000039172864 174165182 /nfs/dbraw/zinc/16/51/82/174165182.db2.gz LSPQRKJAZXDBCB-IGQOVBAYSA-N 0 0 270.325 1.722 1 0 CDAFRN O=S(=O)(NO)NCc1ccc(-c2ccccc2)cc1 ZINC000040747382 174392545 /nfs/dbraw/zinc/39/25/45/174392545.db2.gz IWZRGGCMSSNHIR-UHFFFAOYSA-N 0 0 278.333 1.667 1 0 CDAFRN CC(C)Cn1ncc2c1ccc1nc(N)nc(N)c21 ZINC000045301386 175354856 /nfs/dbraw/zinc/35/48/56/175354856.db2.gz WWVZAJKKSGMGHF-UHFFFAOYSA-N 0 0 256.313 1.800 1 0 CDAFRN CCCOc1ccc(CN2CCNS2(=O)=O)cc1 ZINC000072127571 176321090 /nfs/dbraw/zinc/32/10/90/176321090.db2.gz PDJDLHAZHZHPRT-UHFFFAOYSA-N 0 0 270.354 1.125 1 0 CDAFRN CN(C)NC(=S)Nc1cccc(C2N=NC(=S)O2)c1 ZINC000073169410 176458272 /nfs/dbraw/zinc/45/82/72/176458272.db2.gz DHOVEHMPGIKJNW-UHFFFAOYSA-N 0 0 295.393 1.788 1 0 CDAFRN CC(=O)NCC1=C(NC(C)=O)[C@@H]2C[C@H]1C(C)(C)[C@@H]2C ZINC000004547798 278097438 /nfs/dbraw/zinc/09/74/38/278097438.db2.gz HOUIPGYVDZZJNP-XTWCZFFVSA-N 0 0 264.369 1.825 1 0 CDAFRN CCCNC(=O)[C@H]1C[C@@H]2Cn3c4ccccc4nc3[C@@H]2N1C ZINC000061711207 519896994 /nfs/dbraw/zinc/89/69/94/519896994.db2.gz BZGCUTOBBUDOOY-KCPJHIHWSA-N 0 0 298.390 1.938 1 0 CDAFRN CCCCNC(=O)[C@]1(C)CCN1C(=O)c1csnn1 ZINC000061906295 520680359 /nfs/dbraw/zinc/68/03/59/520680359.db2.gz DITUUVHITJMVLY-LBPRGKRZSA-N 0 0 282.369 1.059 3 0 CDAFRN Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1 ZINC000004650662 560198825 /nfs/dbraw/zinc/19/88/25/560198825.db2.gz DBXBVKPIQPXRBY-UHFFFAOYSA-N 0 0 291.311 1.660 1 0 in-vitro CDAFRN COC(=O)/C=C(C)/C=C/[C@@]1(O)[C@]2(C)CO[C@@]1(C)C[C@@H](O)C2 ZINC000013480188 571702065 /nfs/dbraw/zinc/70/20/65/571702065.db2.gz QNMHUZMKLBWTQM-RHKPYTBSSA-N 0 0 296.363 1.343 1 0 endogenous,in-man CDAFRN COc1cc(OC)c([C@@H](OC)[C@@H](C)O)cc1OC ZINC000014817948 571724858 /nfs/dbraw/zinc/72/48/58/571724858.db2.gz IXNRGYSRFBDZLB-OQPBUACISA-N 0 0 256.298 1.781 1 0 endogenous,in-man CDAFRN C[C@H]1C=C2C(=O)OC[C@H]2[C@@H](O)[C@@H]2CC(C)(C)C[C@]21O ZINC000015061510 574413758 /nfs/dbraw/zinc/41/37/58/574413758.db2.gz VQGAZALZDFKYPA-ZGWNKZGNSA-N 0 0 266.337 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ZINC000006567226 170214346 /nfs/dbraw/zinc/21/43/46/170214346.db2.gz QSBNOGVVXYQZLV-UHFFFAOYSA-N 0 0 283.674 1.979 1 0 CDAFRN COC(=O)N[C@@H](c1cccc(F)c1)[C@H](C(C)=O)C(=O)OC ZINC000007992352 170312334 /nfs/dbraw/zinc/31/23/34/170312334.db2.gz LZGGLURDQKUITM-RYUDHWBXSA-N 0 0 297.282 1.601 1 0 CDAFRN CCOC(=O)c1cc2c3cc(N)ccc3[nH]c(=O)n2n1 ZINC000013472579 170553503 /nfs/dbraw/zinc/55/35/03/170553503.db2.gz TTXNCNMTIBTHEI-UHFFFAOYSA-N 0 0 272.264 1.347 1 0 CDAFRN CC(=O)N1CC(=O)N2Cc3ccccc3-n3cccc3[C@H]2C1 ZINC000013651375 170573903 /nfs/dbraw/zinc/57/39/03/170573903.db2.gz SAOTZOXZIFJAOZ-MRXNPFEDSA-N 0 0 295.342 1.723 1 0 CDAFRN O=C1Nc2ccc(C3=NNC(=O)CC3)cc2C12CCC2 ZINC000027897939 171537069 /nfs/dbraw/zinc/53/70/69/171537069.db2.gz WNZKAFPJXSZWFJ-UHFFFAOYSA-N 0 0 269.304 1.675 1 0 CDAFRN CC1(C)[C@H](CO)C[C@H]1Cn1cnc2c1nc(N)nc2Cl ZINC000028637074 171568122 /nfs/dbraw/zinc/56/81/22/171568122.db2.gz PXJAFWNDXPDBKG-YUMQZZPRSA-N 0 0 295.774 1.717 1 0 CDAFRN c1cncc(N2CCO[C@@H]3C[N@@H+](C[C@H]4CCOC4)C[C@H]32)c1 ZINC000299842561 333187916 /nfs/dbraw/zinc/18/79/16/333187916.db2.gz SFVFBDLXHMYXQE-FVQBIDKESA-N 0 0 289.379 1.008 1 0 CDAFRN CC1=C2C[C@H]3[C@@](O)(CO)[C@H]4C[C@H]4[C@]3(C)C[C@@H]2OC1=O ZINC000066066076 520849545 /nfs/dbraw/zinc/84/95/45/520849545.db2.gz QKAOLXBSWUJRPA-NBVFDPJVSA-N 0 0 264.321 1.018 1 0 CDAFRN CC(C)(O)C(=O)Cc1cc2ccc(=O)oc2cc1O ZINC000014650318 560223880 /nfs/dbraw/zinc/22/38/80/560223880.db2.gz HCVVJUMQCNQCCT-UHFFFAOYSA-N 0 0 262.261 1.381 1 0 biogenic,in-vitro CDAFRN C/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@H]2CC/C(CO)=C\C[C@@H]1O ZINC000013323228 574413108 /nfs/dbraw/zinc/41/31/08/574413108.db2.gz KUERQAIAYCRGOB-XKWJWENXSA-N 0 0 266.337 1.574 1 0 endogenous,in-man CDAFRN C[C@]1(c2nnnn2Cc2ccccc2)CCC(=O)N1C1CC1 ZINC000095566711 185010729 /nfs/dbraw/zinc/01/07/29/185010729.db2.gz OFGMPCWFIVQHLT-MRXNPFEDSA-N 0 0 297.362 1.721 3 0 CDAFRN CCOc1nc2nn(C)cc2c2nc(-c3ccco3)nn21 ZINC000095575176 185011235 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260.684 1.961 1 0 CDAFRN COc1ccc(-c2c3c(c(N)nn3C)c(=O)[nH]c2C)cc1 ZINC000072112359 176317727 /nfs/dbraw/zinc/31/77/27/176317727.db2.gz DPYXOPBZQLWJAK-UHFFFAOYSA-N 0 0 284.319 1.828 1 0 CDAFRN C[C@@H]1C(=O)NC[C@H]2C[N@@H+](Cc3ccc4c(c3)OCO4)C[C@@H]21 ZINC000299842637 333187943 /nfs/dbraw/zinc/18/79/43/333187943.db2.gz HYUPVXCEZXOOTE-WCFLWFBJSA-N 0 0 288.347 1.229 1 0 CDAFRN C/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@H]2CC/C(CO)=C\C[C@H]1O ZINC000015058664 571729482 /nfs/dbraw/zinc/72/94/82/571729482.db2.gz KUERQAIAYCRGOB-IBRCILCRSA-N 0 0 266.337 1.574 1 0 endogenous,in-man CDAFRN CC(C)Nc1cc(=O)n(-c2ccccc2)nc1-c1nc[nH]n1 ZINC000095921013 185031729 /nfs/dbraw/zinc/03/17/29/185031729.db2.gz VZIFGHQBDGDZHH-UHFFFAOYSA-N 0 0 296.334 1.838 1 0 in-vitro CDAFRN CO[C@@H]1CNC(=O)c2ncn(Cc3ccccc3)c2N1 ZINC000096917341 185130046 /nfs/dbraw/zinc/13/00/46/185130046.db2.gz RJASPXXLZRDQAM-LLVKDONJSA-N 0 0 272.308 1.059 1 0 CDAFRN COC(=O)c1cn(CC(=O)c2ccccc2F)nn1 ZINC000585143351 342220266 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/nfs/dbraw/zinc/03/15/63/185031563.db2.gz GPOMGDQKAATFBU-UHFFFAOYSA-N 0 0 266.308 1.957 1 0 in-vitro CDAFRN c1cc(CN2C[C@@H]3[C@H](C2)OCCN3C[C@@H]2CCCO2)co1 ZINC000096081715 185091191 /nfs/dbraw/zinc/09/11/91/185091191.db2.gz QRNMNCBRDOBZAL-XHSDSOJGSA-N 0 0 292.379 1.344 1 0 CDAFRN O=C1NC(=O)[C@H](c2ccc(Cl)cc2)N2CCC[C@@H]12 ZINC000096939111 185133101 /nfs/dbraw/zinc/13/31/01/185133101.db2.gz HKUBABLSWFWVKC-QWRGUYRKSA-N 0 0 264.712 1.502 1 0 CDAFRN CCn1c(N)c2cnn(-c3cccc(Cl)c3)c2nc1=O ZINC000100651748 185721938 /nfs/dbraw/zinc/72/19/38/185721938.db2.gz NATPOYPWVOLFHY-UHFFFAOYSA-N 0 0 289.726 1.668 1 0 CDAFRN C/C=C1/C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@@H](O)[C@H]12 ZINC000059587582 290817728 /nfs/dbraw/zinc/81/77/28/290817728.db2.gz VBPQXRMICQCKIZ-KQDANWJZSA-N 0 0 280.364 1.964 1 0 biogenic,in-vitro CDAFRN Cc1nc2ccccc2c(=O)n1NC(=S)n1cccc1 ZINC000103277222 185824555 /nfs/dbraw/zinc/82/45/55/185824555.db2.gz GYRFQTWSIOFTOF-UHFFFAOYSA-N 0 0 284.344 1.883 1 0 CDAFRN 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CC(C)(C)OC(=O)N1N=N[C@@H]2[C@@H]1[C@@H]1CC(=O)[C@H]2O1 ZINC000017210330 170730075 /nfs/dbraw/zinc/73/00/75/170730075.db2.gz QKGHBSABFITENT-UYXSQOIJSA-N 0 0 253.258 1.082 1 0 CDAFRN NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OCO3)cc1 ZINC000028712020 171571296 /nfs/dbraw/zinc/57/12/96/171571296.db2.gz ZFMUZDFMEJBCPQ-UHFFFAOYSA-N 0 0 292.316 1.698 1 0 in-vivo CDAFRN Cc1cccc([C@H]2Cc3[nH]nc(-c4nn[nH]n4)c3C2)c1 ZINC000040411871 174254434 /nfs/dbraw/zinc/25/44/34/174254434.db2.gz BQHSKJXFUXRHJH-SNVBAGLBSA-N 0 0 266.308 1.781 1 0 CDAFRN COc1cc([S@](C)=O)ccc1[C@H]1N=C2C=NC=C[C@@H]2N1 ZINC000040449306 174265626 /nfs/dbraw/zinc/26/56/26/174265626.db2.gz VDEXCUWUSIHQCQ-GZNWPSJOSA-N 0 0 289.360 1.442 1 0 CDAFRN CC(C)(C)NC(=O)[C@H]1COC(=O)[C@H](Cc2ccccc2)N1 ZINC000040568330 174338044 /nfs/dbraw/zinc/33/80/44/174338044.db2.gz OXSLVGJGYUDVPT-QWHCGFSZSA-N 0 0 290.363 1.027 1 0 CDAFRN OCc1cn(C[C@@H]2Cc3c(ccc4ccccc34)O2)nn1 ZINC000045285953 175353757 /nfs/dbraw/zinc/35/37/57/175353757.db2.gz MPQBVLYCNLQPCC-ZDUSSCGKSA-N 0 0 281.315 1.927 1 0 CDAFRN Cc1ccc(-c2cc(C(=O)NCc3ncc[nH]3)nc(N)n2)o1 ZINC000045339940 175361050 /nfs/dbraw/zinc/36/10/50/175361050.db2.gz HHRCJSSFNCDUDD-UHFFFAOYSA-N 0 0 298.306 1.280 1 0 CDAFRN CN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O ZINC000072174941 176334000 /nfs/dbraw/zinc/33/40/00/176334000.db2.gz CJZGJHQZFWFXJH-LBPRGKRZSA-N 0 0 274.276 1.063 1 0 CDAFRN O=c1/c(=C\c2ccccn2)sc2nc3ccccc3n12 ZINC000005857876 280385161 /nfs/dbraw/zinc/38/51/61/280385161.db2.gz WCIVOCKEAKOYBX-UKTHLTGXSA-N 0 0 279.324 1.852 1 0 CDAFRN O=C(C1CCC1)N1C[C@H]2CN(Cc3ccncc3)C(=O)[C@@H]2C1 ZINC000299843242 333187845 /nfs/dbraw/zinc/18/78/45/333187845.db2.gz OXJCYQQTPMDVCO-HUUCEWRRSA-N 0 0 299.374 1.299 1 0 CDAFRN C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)CC[C@@H](O)[C@](C)(O)[C@@H]21 ZINC000095910630 560058551 /nfs/dbraw/zinc/05/85/51/560058551.db2.gz YNTYCWJZUUWXLK-CBIBUMFVSA-N 0 0 268.353 1.486 1 0 biogenic,in-vitro CDAFRN C/C=C1\C[C@H]2[C@@H](O)Nc3cc(O)c(OC)cc3C(=O)N2C1 ZINC000005412811 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188657783 /nfs/dbraw/zinc/65/77/83/188657783.db2.gz YMYFFETWWJGKQP-PCGPPNOCSA-N 0 0 274.324 1.731 1 0 CDAFRN COc1ccc(Oc2ncc3nc(C)c(=O)n(C)c3n2)cc1 ZINC000004238286 169947345 /nfs/dbraw/zinc/94/73/45/169947345.db2.gz HXGFPYGPCVGFBX-UHFFFAOYSA-N 0 0 298.302 1.833 1 0 CDAFRN COCCCNC(=O)Cn1cc2c(n1)CC[C@H](C)C2 ZINC000005148515 170070785 /nfs/dbraw/zinc/07/07/85/170070785.db2.gz ZXFSFNKIMCEDAQ-NSHDSACASA-N 0 0 265.357 1.161 3 0 CDAFRN CCOC(=O)c1cccn1S(=O)(=O)c1ccccc1N ZINC000005844828 170146757 /nfs/dbraw/zinc/14/67/57/170146757.db2.gz YWQSOBQWNWDIRF-UHFFFAOYSA-N 0 0 294.332 1.484 1 0 CDAFRN O=C1O[C@@H](CO)C=C1c1ccc(Br)cc1 ZINC000006535474 170211258 /nfs/dbraw/zinc/21/12/58/170211258.db2.gz KVYIVLJBAWJNGP-SECBINFHSA-N 0 0 269.094 1.750 1 0 CDAFRN Cc1noc(N(C)S(=O)(=O)c2ccc(N)cc2)c1C ZINC000013741038 170585251 /nfs/dbraw/zinc/58/52/51/170585251.db2.gz WNQLXHWVURHQPE-UHFFFAOYSA-N 0 0 281.337 1.699 1 0 CDAFRN CN1C(=O)[C@@]2(c3ccccc3)C[C@@H]1NC(=O)c1ccccc12 ZINC000026744826 171497941 /nfs/dbraw/zinc/49/79/41/171497941.db2.gz BFJRTNZDHANMHO-CRAIPNDOSA-N 0 0 292.338 1.904 1 0 CDAFRN CCCOc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1 ZINC000027215591 171511058 /nfs/dbraw/zinc/51/10/58/171511058.db2.gz WZEHIHNKLQJYIL-NXEZZACHSA-N 0 0 278.312 1.285 1 0 CDAFRN CC(C)=CCc1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000028013434 171544466 /nfs/dbraw/zinc/54/44/66/171544466.db2.gz QHHBUJGYSCNRGA-UHFFFAOYSA-N 0 0 290.367 1.588 1 0 CDAFRN CCc1c(C(=O)OC)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] ZINC000028114137 171548136 /nfs/dbraw/zinc/54/81/36/171548136.db2.gz CMIWPVNBAPKQGS-UHFFFAOYSA-N 0 0 276.292 1.072 1 0 CDAFRN O=C(C=Cc1ccc(F)c(Cl)c1)NN1CC(=O)NC1=O ZINC000039199387 174165790 /nfs/dbraw/zinc/16/57/90/174165790.db2.gz JHBFTMGRPJBJIP-DUXPYHPUSA-N 0 0 297.673 1.075 1 0 CDAFRN CC(C)[C@H]([NH2+]CCC1OCC(C)(C)CO1)C(=O)[O-] ZINC000040380680 174250773 /nfs/dbraw/zinc/25/07/73/174250773.db2.gz SRKKLRFOFNGFPX-NSHDSACASA-N 0 0 259.346 1.474 1 0 CDAFRN CC(=O)N[C@@H](/C=C/S(C)(=O)=O)Cc1ccccc1 ZINC000040465197 174274470 /nfs/dbraw/zinc/27/44/70/174274470.db2.gz VQSMZXJOUDXGKP-XEHSLEBBSA-N 0 0 267.350 1.292 1 0 CDAFRN CC(=O)NC1=NCC[C@@H](c2cn(C)c3ccccc23)N1 ZINC000045299723 175354997 /nfs/dbraw/zinc/35/49/97/175354997.db2.gz VCUFDBIRNUBVLL-ZDUSSCGKSA-N 0 0 270.336 1.705 1 0 CDAFRN COc1cc2cc(C[C@H](C)O)c(=O)oc2c(OC)c1 ZINC000045351217 175361504 /nfs/dbraw/zinc/36/15/04/175361504.db2.gz PLDKULNDBSIKSW-QMMMGPOBSA-N 0 0 264.277 1.734 1 0 CDAFRN COc1ccc(CN2C(=O)CNC(=O)[C@H]2C(C)C)cc1 ZINC000071282476 176108681 /nfs/dbraw/zinc/10/86/81/176108681.db2.gz LXSMXKOQLRTXMQ-CQSZACIVSA-N 0 0 276.336 1.178 1 0 CDAFRN CCc1nn2ccc3c(c2c1CCNC(C)=O)CCO3 ZINC000072107471 176316857 /nfs/dbraw/zinc/31/68/57/176316857.db2.gz IZDHETWMKYCGAU-UHFFFAOYSA-N 0 0 273.336 1.510 1 0 in-vitro CDAFRN Nc1nccc(-c2cc(N3CCOCC3)ccc2O)n1 ZINC000072107171 176316859 /nfs/dbraw/zinc/31/68/59/176316859.db2.gz ZTODCSAQBQAGAF-UHFFFAOYSA-N 0 0 272.308 1.268 1 0 CDAFRN CC(C)c1nc(C(=O)N2CCC[C@H](n3cncn3)C2)c[nH]1 ZINC000072293126 176362645 /nfs/dbraw/zinc/36/26/45/176362645.db2.gz OJPBCGIQRLHMPG-NSHDSACASA-N 0 0 288.355 1.602 1 0 CDAFRN O=C(NCCO)c1ccc(-c2cnc3cccnn32)cc1 ZINC000061905718 526344154 /nfs/dbraw/zinc/34/41/54/526344154.db2.gz BTJGCXYPEJNXCK-UHFFFAOYSA-N 0 0 282.303 1.118 3 0 CDAFRN O[C@@H]1C[C@H]2C[C@@H]1[C@@H](n1cnc3c1ncnc3Cl)C2 ZINC000049807730 527679201 /nfs/dbraw/zinc/67/92/01/527679201.db2.gz YTAVWMFORNVNBI-UYXSQOIJSA-N 0 0 264.716 1.812 1 0 CDAFRN CC(C)C[C@@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387367 574417923 /nfs/dbraw/zinc/41/79/23/574417923.db2.gz LPPBGRJFGJNSFP-GFCCVEGCSA-N 0 0 294.351 1.709 1 0 endogenous,in-vitro CDAFRN CC(C)[C@@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388891 574418462 /nfs/dbraw/zinc/41/84/62/574418462.db2.gz HWHDXCNCNHBPTH-GFCCVEGCSA-N 0 0 280.324 1.319 1 0 endogenous,in-vitro CDAFRN Cn1cc2c(n1)nc(NC1CC1)n1nc(-c3ccco3)nc21 ZINC000095575905 185011007 /nfs/dbraw/zinc/01/10/07/185011007.db2.gz IJJOWBKNALLTCF-UHFFFAOYSA-N 0 0 295.306 1.845 1 0 CDAFRN O=c1[nH]c2c(cccc2OS(=O)(=O)c2ccccc2)o1 ZINC000095601799 185015137 /nfs/dbraw/zinc/01/51/37/185015137.db2.gz IUEMHVZCFQWYNC-UHFFFAOYSA-N 0 0 291.284 1.889 1 0 CDAFRN CC1=C2C[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@]2(O)OC1=O ZINC000095910629 290825019 /nfs/dbraw/zinc/82/50/19/290825019.db2.gz OHYLFUASNKOIGF-BTQDYEIMSA-N 0 0 264.321 1.676 1 0 biogenic,in-vitro CDAFRN O=[N+]([O-])C=C1NCCN1Cc1cccnc1Cl ZINC000071784827 184577337 /nfs/dbraw/zinc/57/73/37/184577337.db2.gz HQUVWWCDPCJAEK-VQHVLOKHSA-N 0 0 254.677 1.216 1 0 CDAFRN CC(=O)O[C@@H](C(=O)NCc1ccco1)c1ccncc1 ZINC000001345034 169695445 /nfs/dbraw/zinc/69/54/45/169695445.db2.gz CUVZCSMFEHNSMM-CYBMUJFWSA-N 0 0 274.276 1.595 3 0 CDAFRN CN(C(=O)[C@@H]1CCOC1)c1nnc(-c2ccccn2)s1 ZINC000001348827 169695792 /nfs/dbraw/zinc/69/57/92/169695792.db2.gz NQUVOUKOXGTLEL-SECBINFHSA-N 0 0 290.348 1.599 3 0 CDAFRN OCCNc1nc(Cl)nc(NCc2ccco2)n1 ZINC000005007268 170054331 /nfs/dbraw/zinc/05/43/31/170054331.db2.gz FZAPEBYTTIOSEM-UHFFFAOYSA-N 0 0 269.692 1.134 3 0 CDAFRN CC[C@H](c1ccc(OC)cc1)[C@@H]1NC(=S)NC1=O ZINC000006003035 170167251 /nfs/dbraw/zinc/16/72/51/170167251.db2.gz TWIPZXCPRZBRFP-MNOVXSKESA-N 0 0 264.350 1.562 1 0 CDAFRN COCCNC(=O)[C@@H](C)n1sc2ccccc2c1=O ZINC000006799931 170244945 /nfs/dbraw/zinc/24/49/45/170244945.db2.gz DHHPXSNUXNACJK-SECBINFHSA-N 0 0 280.349 1.387 1 0 CDAFRN NC(=O)c1nn(CC(F)(F)F)c2c3c[nH]nc3ccc12 ZINC000014945824 170649365 /nfs/dbraw/zinc/64/93/65/170649365.db2.gz KUCYABDDCHEOBN-UHFFFAOYSA-N 0 0 283.213 1.574 1 0 CDAFRN CC1(C)C[C@](C)(O)N(CCCN2CCCC2=O)C(=S)N1 ZINC000028713910 171572000 /nfs/dbraw/zinc/57/20/00/171572000.db2.gz GDDXWAFOGVDJLZ-AWEZNQCLSA-N 0 0 299.440 1.066 1 0 CDAFRN COc1cc([S@](C)=O)ccc1[C@@H]1N=C2C=NC=C[C@@H]2N1 ZINC000040449308 174265608 /nfs/dbraw/zinc/26/56/08/174265608.db2.gz VDEXCUWUSIHQCQ-UHBVIIIMSA-N 0 0 289.360 1.442 1 0 CDAFRN O=c1c2cnn(-c3ccccc3)c2nc2ocnn21 ZINC000045291022 175354017 /nfs/dbraw/zinc/35/40/17/175354017.db2.gz PMZNLAYAKKKOIU-UHFFFAOYSA-N 0 0 253.221 1.021 1 0 CDAFRN CS(=O)(=O)c1csc(NC(=O)c2ccccc2O)n1 ZINC000072112487 176317570 /nfs/dbraw/zinc/31/75/70/176317570.db2.gz WIWPTQGWEWQFLT-UHFFFAOYSA-N 0 0 298.345 1.505 1 0 CDAFRN CCOC(=O)CNC(=O)OCOC(=O)c1ccccc1 ZINC000072178705 176334485 /nfs/dbraw/zinc/33/44/85/176334485.db2.gz LCRFMSUMNGSJCF-UHFFFAOYSA-N 0 0 281.264 1.090 1 0 CDAFRN COc1ccc(C(=O)c2nnn3c2NCCC3)cc1 ZINC000058583815 523781879 /nfs/dbraw/zinc/78/18/79/523781879.db2.gz VCMONHDZGHGMOI-UHFFFAOYSA-N 0 0 258.281 1.333 1 0 CDAFRN Cc1cccc(NC(=O)c2ncn3c2C(=O)N(C)CC3)c1 ZINC000061921824 524666914 /nfs/dbraw/zinc/66/69/14/524666914.db2.gz QDXGHXWRWGKYPA-UHFFFAOYSA-N 0 0 284.319 1.529 3 0 CDAFRN COc1ccc(OC)c([C@@H]2C[C@]23NC(=O)N(C)C3=O)c1 ZINC000064479759 524899822 /nfs/dbraw/zinc/89/98/22/524899822.db2.gz ZOADEGZOMHTYCD-HZMBPMFUSA-N 0 0 276.292 1.112 1 0 CDAFRN CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]1O[C@H]1c1ccccc1 ZINC000095909200 560059958 /nfs/dbraw/zinc/05/99/58/560059958.db2.gz AHZVYVPVHRHEHF-SPWCGHHHSA-N 0 0 274.272 1.540 1 0 biogenic,in-vitro CDAFRN [NH3+][C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-] ZINC000069487698 574416171 /nfs/dbraw/zinc/41/61/71/574416171.db2.gz DTTYIAQTEIDBRW-LLVKDONJSA-N 0 0 262.309 1.464 1 0 endogenous,in-vitro CDAFRN O=C([O-])C(Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000100387898 574418076 /nfs/dbraw/zinc/41/80/76/574418076.db2.gz KDKGMTJOXPSIAG-NSHDSACASA-N 0 0 262.309 1.382 1 0 endogenous,in-vitro CDAFRN C[C@@]1([C@]2(C)C=C[C@](C)(O)CC2)C[C@@H](O)C=C1CO ZINC000100781825 574418913 /nfs/dbraw/zinc/41/89/13/574418913.db2.gz CMCSZZOVEJFBEY-LJISPDSOSA-N 0 0 252.354 1.783 1 0 endogenous,in-man CDAFRN Cc1ccsc1Cc1cc2nc(N)[nH]c(=O)c2[nH]1 ZINC000027751725 581093726 /nfs/dbraw/zinc/09/37/26/581093726.db2.gz SLGNZELTAUGBFP-UHFFFAOYSA-N 0 0 260.322 1.593 1 0 CDAFRN O=C1C=CCCN1S(=O)(=O)/C=C/c1ccccc1 ZINC000095798332 185028178 /nfs/dbraw/zinc/02/81/78/185028178.db2.gz JKKSALWVHJQDDV-PKNBQFBNSA-N 0 0 263.318 1.776 1 0 CDAFRN CCOC(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1 ZINC000047782527 342168264 /nfs/dbraw/zinc/16/82/64/342168264.db2.gz PQTLOMXKBQVFBW-UHFFFAOYSA-N 0 0 275.264 1.215 2 0 CDAFRN CCCc1cc2cn([C@@H]3C[C@H](CO)N(C)O3)c(=O)nc2o1 ZINC000096935177 185132941 /nfs/dbraw/zinc/13/29/41/185132941.db2.gz MTWZQLKSQJWKGY-PWSUYJOCSA-N 0 0 293.323 1.069 1 0 CDAFRN CCOC(=O)c1cn(-c2cc(F)ccc2F)nn1 ZINC000585143433 342220232 /nfs/dbraw/zinc/22/02/32/342220232.db2.gz LKECHUXALNQWMK-UHFFFAOYSA-N 0 0 253.208 1.722 2 0 CDAFRN C[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@@H](O)C[C@]1(C)CCC(=O)[C@H](C)[C@@H]21 ZINC000100779853 571832100 /nfs/dbraw/zinc/83/21/00/571832100.db2.gz SCHUPVUUEKIZGP-SPYXNQGZSA-N 0 0 266.337 1.550 1 0 endogenous,in-man CDAFRN Cc1c2c(c(O)c(C)c1CCO)C[C@@](C)(CO)[C@@H]2O ZINC000095099652 290832933 /nfs/dbraw/zinc/83/29/33/290832933.db2.gz ZLSVDQJPAWCBPV-CABCVRRESA-N 0 0 266.337 1.132 1 0 biogenic,in-vitro CDAFRN CC(=O)c1cccc(-n2nnc3c2nc(C)nc3N)c1 ZINC000169343575 188659803 /nfs/dbraw/zinc/65/98/03/188659803.db2.gz KZEMUMYLDQKTLS-UHFFFAOYSA-N 0 0 268.280 1.304 1 0 CDAFRN O=C(Cn1cc2c(n1)CCCC2)NC[C@@H]1CCCO1 ZINC000005147081 170070313 /nfs/dbraw/zinc/07/03/13/170070313.db2.gz MVQQQGNLNCXJRL-LBPRGKRZSA-N 0 0 263.341 1.057 3 0 CDAFRN O=C([O-])CCC[C@H]1[NH2+]C[C@@H]2CCCN3CCC[C@@H]1[C@@H]23 ZINC000005382680 170092378 /nfs/dbraw/zinc/09/23/78/170092378.db2.gz AZXHMEMRJYOODA-RMRHIDDWSA-N 0 0 266.385 1.704 1 0 CDAFRN C[C@@H]1C[C@H](C)[C@H](O)[C@H]([C@H](O)CC2CC(=O)N(C)C(=O)C2)C1 ZINC000005539437 170110888 /nfs/dbraw/zinc/11/08/88/170110888.db2.gz RPDMMGDYKFBERB-IVQCAFEXSA-N 0 0 297.395 1.176 1 0 CDAFRN O=c1c2ccccc2nnn1-c1[nH]nc2ccccc21 ZINC000005544276 170111388 /nfs/dbraw/zinc/11/13/88/170111388.db2.gz FPXNETVLOBBUDU-UHFFFAOYSA-N 0 0 263.260 1.657 1 0 CDAFRN O=c1n2n(c(=O)n1-c1ccccc1)[C@@H]1c3ccccc3C[C@H]12 ZINC000005845517 170146675 /nfs/dbraw/zinc/14/66/75/170146675.db2.gz LHUQGDHDTNVKTL-HUUCEWRRSA-N 0 0 291.310 1.501 1 0 CDAFRN Cc1c(C(=O)NC2CCCCC2)c(C)n2cn[nH]c(=O)c12 ZINC000006751199 170240346 /nfs/dbraw/zinc/24/03/46/170240346.db2.gz OQRZUIPBGFQBRX-UHFFFAOYSA-N 0 0 288.351 1.702 1 0 CDAFRN COc1cc2c(cc1OC)[C@@H](O)[C@H](O)C(C)(C)O2 ZINC000013480318 170554991 /nfs/dbraw/zinc/55/49/91/170554991.db2.gz KDBPMZIJPQTMCF-NEPJUHHUSA-N 0 0 254.282 1.269 1 0 CDAFRN O=C1O[C@]2(CO)C/C1=C\CCCCCCC(=O)OC2 ZINC000013581347 170565029 /nfs/dbraw/zinc/56/50/29/170565029.db2.gz LRBLPOHNENLSJY-MUAYPFOZSA-N 0 0 268.309 1.488 1 0 CDAFRN O=C(NC1CCCCC1)c1cc(CN2CCOCC2)on1 ZINC000021540864 171316884 /nfs/dbraw/zinc/31/68/84/171316884.db2.gz VHIMVCCHMDEFKF-UHFFFAOYSA-N 0 0 293.367 1.569 1 0 CDAFRN CC(C)(C)c1nc(Br)c2cn[nH]c(=O)n21 ZINC000029410360 171597765 /nfs/dbraw/zinc/59/77/65/171597765.db2.gz KGAZNWYVDSZNMK-UHFFFAOYSA-N 0 0 271.118 1.890 1 0 CDAFRN CCOC(=O)c1c2n(cnc1=NCc1ccccc1)CCN2 ZINC000045286054 175353762 /nfs/dbraw/zinc/35/37/62/175353762.db2.gz FODRMJAZLALZAD-UHFFFAOYSA-N 0 0 298.346 1.307 1 0 CDAFRN Cc1n[nH]cc1-c1cn2c(cn1)ncc2-c1cn[nH]c1 ZINC000053230627 175544931 /nfs/dbraw/zinc/54/49/31/175544931.db2.gz BAGPVKSOPBQXMW-UHFFFAOYSA-N 0 0 265.280 1.818 1 0 CDAFRN O=C1C[C@]2(CO1)CSC(=S)N2c1ccccc1O ZINC000071334521 176126514 /nfs/dbraw/zinc/12/65/14/176126514.db2.gz GKPVKUPTUISFOJ-LBPRGKRZSA-N 0 0 281.358 1.916 1 0 CDAFRN CCC(=O)NCCc1c(C)nn2ccc3c(c12)CCO3 ZINC000072107470 176316826 /nfs/dbraw/zinc/31/68/26/176316826.db2.gz GIJVMVBEOMPBKW-UHFFFAOYSA-N 0 0 273.336 1.646 1 0 CDAFRN Nc1nccc(-c2cc(N3CCC(=O)CC3)ccc2O)n1 ZINC000072107874 176317080 /nfs/dbraw/zinc/31/70/80/176317080.db2.gz BWKFSWJSUFOXLE-UHFFFAOYSA-N 0 0 284.319 1.601 1 0 CDAFRN COc1cccc(-c2cc3[nH]nc(N)c3c(=O)[nH]2)c1 ZINC000072114249 176318446 /nfs/dbraw/zinc/31/84/46/176318446.db2.gz OJXOPUDECZOBCC-UHFFFAOYSA-N 0 0 256.265 1.509 1 0 CDAFRN NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl ZINC000073314831 176466583 /nfs/dbraw/zinc/46/65/83/176466583.db2.gz YSFMLQUQUOQGGE-JTQLQIEISA-N 0 0 252.701 1.316 1 0 CDAFRN CCOP(=O)(C=CCn1ccc(=O)[nH]c1=O)OCC ZINC000066111774 520240640 /nfs/dbraw/zinc/24/06/40/520240640.db2.gz OSMMQGSSXYNLBV-WEVVVXLNSA-N 0 0 288.240 1.316 1 0 CDAFRN CC(=O)CCc1cc(O)cc2c1C(=O)C[C@H](CO)O2 ZINC000095485952 560062039 /nfs/dbraw/zinc/06/20/39/560062039.db2.gz KLSUOJAWPZXMNA-LLVKDONJSA-N 0 0 264.277 1.240 1 0 biogenic,in-vitro CDAFRN COc1ccc([C@@H]2OC[C@H]3C(=O)OC[C@@H]23)cc1OC ZINC000085843073 560066527 /nfs/dbraw/zinc/06/65/27/560066527.db2.gz JQQXEGDTERJIIO-BREBYQMCSA-N 0 0 264.277 1.564 1 0 biogenic,in-vitro CDAFRN Cc1ncsc1[C@H](CO)n1cc(-c2cccnc2)nn1 ZINC000095555294 185008097 /nfs/dbraw/zinc/00/80/97/185008097.db2.gz KXPUYVYOQIRVMX-LBPRGKRZSA-N 0 0 287.348 1.687 1 0 CDAFRN CO[C@H]1CNC(=O)c2ncn(Cc3ccc(F)cc3)c2N1 ZINC000096917323 185130217 /nfs/dbraw/zinc/13/02/17/185130217.db2.gz ZMIXCECILFUWSH-NSHDSACASA-N 0 0 290.298 1.198 1 0 CDAFRN CCOC(=O)CN1N=C2c3ccccc3CC[C@H]2CC1=O ZINC000103301530 185828096 /nfs/dbraw/zinc/82/80/96/185828096.db2.gz BJEVWISDGAZWRK-LBPRGKRZSA-N 0 0 286.331 1.749 1 0 CDAFRN CCc1nn(C)c2c1[C@@H](c1ccccc1)NCC(=O)N2C ZINC000169327323 188658524 /nfs/dbraw/zinc/65/85/24/188658524.db2.gz RQWPWUNQCJIPES-OAHLLOKOSA-N 0 0 284.363 1.638 1 0 CDAFRN O=c1cccccc1NCCNc1cccccc1=O ZINC000001613628 169725521 /nfs/dbraw/zinc/72/55/21/169725521.db2.gz XFZGOJUYBCRQAU-UHFFFAOYSA-N 0 0 268.316 1.931 3 0 CDAFRN COc1ccc(-c2nnc3nc(C)c(C)c(=O)n3n2)cc1 ZINC000003595474 169900137 /nfs/dbraw/zinc/90/01/37/169900137.db2.gz YMPABHUNIMPQTI-UHFFFAOYSA-N 0 0 283.291 1.172 1 0 CDAFRN Cc1cc(C)cc(N2C(=O)c3nccnc3C2=O)c1 ZINC000004961022 170045533 /nfs/dbraw/zinc/04/55/33/170045533.db2.gz LXNACOLHTOJZHS-UHFFFAOYSA-N 0 0 253.261 1.894 3 0 CDAFRN COc1ccccc1C(=O)Nc1nnc2n1CCS2 ZINC000008600527 170342487 /nfs/dbraw/zinc/34/24/87/170342487.db2.gz YODLWSKIMTZWJU-UHFFFAOYSA-N 0 0 276.321 1.645 1 0 CDAFRN O=C(Nc1nnc2[n-][nH+]c(-c3cccnc3)cc1-2)C1CC1 ZINC000012354817 170478308 /nfs/dbraw/zinc/47/83/08/170478308.db2.gz AGSPQSKJPUNTNL-UHFFFAOYSA-N 0 0 280.291 1.763 1 0 CDAFRN O=C1c2cc(Cl)ccc2OCN1CCO[N+](=O)[O-] ZINC000013602202 170568092 /nfs/dbraw/zinc/56/80/92/170568092.db2.gz AMTKMRPXWFJYLV-UHFFFAOYSA-N 0 0 272.644 1.340 1 0 CDAFRN C[C@H]1CN2c3c1cc(Cl)cc3S(=O)(=O)N[C@@H]2C ZINC000013836660 170603686 /nfs/dbraw/zinc/60/36/86/170603686.db2.gz KSKGRNZBDPHWLY-BQBZGAKWSA-N 0 0 272.757 1.901 1 0 CDAFRN CCCN1c2ncn(Cc3ccccc3)c2C(=O)NCC1=O ZINC000026673892 171496029 /nfs/dbraw/zinc/49/60/29/171496029.db2.gz HRXNTRRRYUYWIX-UHFFFAOYSA-N 0 0 298.346 1.418 1 0 CDAFRN Cc1cc(-c2ccccc2)nn(CCC(N)=S)c1=O ZINC000028016786 171545116 /nfs/dbraw/zinc/54/51/16/171545116.db2.gz PPIQOSUGGKYVSR-UHFFFAOYSA-N 0 0 273.361 1.895 1 0 CDAFRN COc1ccc2c(c1)-c1ncnn1Cc1c(C)ncn1-2 ZINC000049109475 525505939 /nfs/dbraw/zinc/50/59/39/525505939.db2.gz JTRKASCTFFUEOZ-UHFFFAOYSA-N 0 0 267.292 1.810 1 0 CDAFRN CC1=C2[C@@H]3OC(=O)C4=CCC[C@H](C[C@@H]2OC1=O)[C@@]43C ZINC000015200506 560229197 /nfs/dbraw/zinc/22/91/97/560229197.db2.gz NCTYRIDOQXKYJJ-KHNKHLGUSA-N 0 0 260.289 1.900 1 0 biogenic,in-vitro CDAFRN CC1(C)[C@@H](O)CC[C@]23[C@@H](O)O[C@@H]4OCC(=CC[C@H]21)[C@H]43 ZINC000100779648 571831768 /nfs/dbraw/zinc/83/17/68/571831768.db2.gz INMDHOFDLKYMSO-WBSYEDSCSA-N 0 0 266.337 1.421 1 0 endogenous,in-man CDAFRN C[C@H]1C=C2C(=O)OC[C@@H]2[C@@H](O)[C@@H]2CC(C)(C)C[C@]21O ZINC000015061516 574413760 /nfs/dbraw/zinc/41/37/60/574413760.db2.gz VQGAZALZDFKYPA-YLYWLHNCSA-N 0 0 266.337 1.264 1 0 endogenous,in-man CDAFRN CC[C@@H](C)C(NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488307 574416355 /nfs/dbraw/zinc/41/63/55/574416355.db2.gz IHQAWNLVQDYDMH-BXKDBHETSA-N 0 0 294.351 1.709 1 0 endogenous,in-vitro CDAFRN CCn1cncc1-c1nc2c([nH]1)C(=O)NCC(C)(C)C2 ZINC000095498090 835698206 /nfs/dbraw/zinc/69/82/06/835698206.db2.gz FREVAEUWHRGJMV-UHFFFAOYSA-N 0 0 273.340 1.605 1 0 CDAFRN O=C1c2cccc(Cl)c2CN1[C@@H]1CCC(=O)NC1=O ZINC000095582683 185012903 /nfs/dbraw/zinc/01/29/03/185012903.db2.gz YIARPOLJSNXULV-SNVBAGLBSA-N 0 0 278.695 1.101 1 0 CDAFRN CCCNc1ccnc2sc(C(N)=O)c(N)c21 ZINC000095601411 185015194 /nfs/dbraw/zinc/01/51/94/185015194.db2.gz GVDNRVONVSYDEZ-UHFFFAOYSA-N 0 0 250.327 1.799 1 0 CDAFRN CCOC(=O)c1cccc(-n2cc(C(=O)OC)nn2)c1 ZINC000585143572 342173397 /nfs/dbraw/zinc/17/33/97/342173397.db2.gz SYHAPTPFTMBMNV-UHFFFAOYSA-N 0 0 275.264 1.231 2 0 CDAFRN CCOC(=O)c1cn(CCc2ccc(OC)cc2)nn1 ZINC000585143634 342173425 /nfs/dbraw/zinc/17/34/25/342173425.db2.gz YEYHOXFJXXAXCV-UHFFFAOYSA-N 0 0 275.308 1.706 2 0 CDAFRN Cn1c(N)c2cnn(-c3ccc(Cl)cc3)c2nc1=O ZINC000102198383 185772206 /nfs/dbraw/zinc/77/22/06/185772206.db2.gz VOHMLKZMMFSZOK-UHFFFAOYSA-N 0 0 275.699 1.185 1 0 CDAFRN O=c1oc2ccc(Cl)cc2n1CCCN1CCOCC1 ZINC000103167096 185813156 /nfs/dbraw/zinc/81/31/56/185813156.db2.gz DDXJPIGUWGPERP-UHFFFAOYSA-N 0 0 296.754 1.970 1 0 CDAFRN O=[N+]([O-])C=C1NCCN1Cc1ccc(Cl)cn1 ZINC000103280570 185825453 /nfs/dbraw/zinc/82/54/53/185825453.db2.gz UOBQEJIQVHLQMT-JXMROGBWSA-N 0 0 254.677 1.216 1 0 CDAFRN Cc1c2c(c(O)c(C)c1CCO)[C@@](C)(O)[C@](C)(O)C2 ZINC000015258245 290832947 /nfs/dbraw/zinc/83/29/47/290832947.db2.gz SENBANUKJNFPRG-HUUCEWRRSA-N 0 0 266.337 1.058 1 0 biogenic,in-vitro CDAFRN O=c1[nH]c2cc(Cl)c(-n3cccc3)cc2[nH]c1=O ZINC000000017999 169506589 /nfs/dbraw/zinc/50/65/89/169506589.db2.gz BECMZWBWMWUATJ-UHFFFAOYSA-N 0 0 261.668 1.661 1 0 CDAFRN COc1cccc(Cn2c(=O)cnc3cncnc32)c1 ZINC000004238761 169947226 /nfs/dbraw/zinc/94/72/26/169947226.db2.gz XAHMYDHCJOPCNK-UHFFFAOYSA-N 0 0 268.276 1.243 1 0 CDAFRN Cc1ccc(S(=O)(=O)n2cccc2CO)cc1 ZINC000005746497 170136134 /nfs/dbraw/zinc/13/61/34/170136134.db2.gz SMJZZABNGROEKR-UHFFFAOYSA-N 0 0 251.307 1.526 3 0 CDAFRN COCCCNc1nc2ccc(C)cc2n2nnnc12 ZINC000006941611 170257533 /nfs/dbraw/zinc/25/75/33/170257533.db2.gz SVQKJZBYFZPEGE-UHFFFAOYSA-N 0 0 272.312 1.429 1 0 CDAFRN CCCCn1c(=O)c2c(ncn2C)n(CCC)c1=O ZINC000012405450 170485506 /nfs/dbraw/zinc/48/55/06/170485506.db2.gz QNRUTBJYFDXJDA-UHFFFAOYSA-N 0 0 264.329 1.107 1 0 CDAFRN O=c1[nH]c2ccccc2n2nc(-c3ccco3)nc12 ZINC000013677399 170576318 /nfs/dbraw/zinc/57/63/18/170576318.db2.gz PZZYDGACWZJJKA-UHFFFAOYSA-N 0 0 252.233 1.831 1 0 CDAFRN COc1cc2c(c3oc(=O)ccc13)[C@H](O)[C@H](O)C(C)(C)O2 ZINC000015263482 170661052 /nfs/dbraw/zinc/66/10/52/170661052.db2.gz RRUHFAXVNXSPNG-JSGCOSHPSA-N 0 0 292.287 1.367 1 0 endogenous,in-man CDAFRN O=C(/C=C1\CCc2c1cc(F)cc2F)NCCO ZINC000027406253 171516154 /nfs/dbraw/zinc/51/61/54/171516154.db2.gz JFNYRYLCOLRBFQ-VMPITWQZSA-N 0 0 253.248 1.403 1 0 CDAFRN COc1ccc2c(c1OC)CO[C@H]1CC(=O)O[C@@H]21 ZINC000027861106 171534080 /nfs/dbraw/zinc/53/40/80/171534080.db2.gz OKCOFIYDJKOJDG-GWCFXTLKSA-N 0 0 250.250 1.591 1 0 CDAFRN C/C(CO)=C1\[C@@H](O)C[C@]1(C)[C@H]1CC(C)(C)C[C@@H]1O ZINC000040938556 174437077 /nfs/dbraw/zinc/43/70/77/174437077.db2.gz WXLMZSSKFKIKQI-POOLVOQKSA-N 0 0 254.370 1.863 1 0 CDAFRN CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O ZINC000045283682 175353403 /nfs/dbraw/zinc/35/34/03/175353403.db2.gz NFQQEWLVDJRZJJ-UHFFFAOYSA-N 0 0 251.717 1.985 1 0 in-vitro CDAFRN CC1(C)C(=O)N=C(N)N1CCc1cccc(Cl)c1 ZINC000045286802 175354131 /nfs/dbraw/zinc/35/41/31/175354131.db2.gz YCFQCMDFSJIEPW-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/32/06/25/176320625.db2.gz DUWIGWBDDQCXSN-UHFFFAOYSA-N 0 0 284.381 1.516 1 0 CDAFRN COc1cccc(C[C@@H]2CN(c3ncccn3)CCO2)c1 ZINC000012471475 278013821 /nfs/dbraw/zinc/01/38/21/278013821.db2.gz IACQCZXQNUNEGM-OAHLLOKOSA-N 0 0 285.347 1.933 1 0 CDAFRN COC(=O)c1cc2c3ccccc3[nH]c2c([C@@H](O)CO)n1 ZINC000070450865 560049095 /nfs/dbraw/zinc/04/90/95/560049095.db2.gz CTGRWADZNXBWLK-LBPRGKRZSA-N 0 0 285.279 1.266 1 0 biogenic,in-vitro CDAFRN C[C@@H](O)[C@H](O)/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O ZINC000013485495 560217453 /nfs/dbraw/zinc/21/74/53/560217453.db2.gz XZFVWEROJZOTMT-FWACAOGTSA-N 0 0 297.395 1.064 1 0 biogenic,in-vitro CDAFRN CC1=C2c3c(ccc4ccc(=O)oc43)OC[C@@H]2OC1=O ZINC000014685251 560224341 /nfs/dbraw/zinc/22/43/41/560224341.db2.gz ULYXRGMMWHJFHL-JTQLQIEISA-N 0 0 270.240 1.884 1 0 biogenic,in-vitro CDAFRN CC(C)C(NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488371 574416387 /nfs/dbraw/zinc/41/63/87/574416387.db2.gz NOPDZHMGVOAAAH-LLVKDONJSA-N 0 0 280.324 1.319 1 0 endogenous,in-vitro CDAFRN CN1C[C@@H](F)[C@@H](OCc2nc3ccccc3n2C)C1 ZINC000096111350 185100952 /nfs/dbraw/zinc/10/09/52/185100952.db2.gz NPRZKIGMLMTNEU-MFKMUULPSA-N 0 0 263.316 1.742 1 0 CDAFRN CCOC(=O)c1cn(CC(=O)c2cccc(F)c2)nn1 ZINC000585143601 342173433 /nfs/dbraw/zinc/17/34/33/342173433.db2.gz VZMGVISRKHYKTD-UHFFFAOYSA-N 0 0 277.255 1.477 2 0 CDAFRN Nc1ncc(C(=O)NCc2ccc3[nH]ccc3c2)o1 ZINC000096910480 185129442 /nfs/dbraw/zinc/12/94/42/185129442.db2.gz YYQUYHCMKJGFGP-UHFFFAOYSA-N 0 0 256.265 1.668 1 0 CDAFRN CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@H]2[C@H]1O ZINC000095919490 290823165 /nfs/dbraw/zinc/82/31/65/290823165.db2.gz SFPWDWLORNWKSK-JLZCTACVSA-N 0 0 256.386 1.942 1 0 biogenic,in-vitro CDAFRN Cc1nnc(-n2c(C)nn(-c3ccccc3)c2=O)s1 ZINC000103280863 185824906 /nfs/dbraw/zinc/82/49/06/185824906.db2.gz BXQKUUMHVCRZMH-UHFFFAOYSA-N 0 0 273.321 1.492 1 0 CDAFRN COC(=O)c1cn(-c2ccccc2OC(F)(F)F)nn1 ZINC000585144369 358211305 /nfs/dbraw/zinc/21/13/05/358211305.db2.gz 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C[C@@H]1C[C@@H](O)[C@@H]2[C@@H]1C[C@@H]1[C@@H](O)C[C@@]2(C)OC1(C)C ZINC000015160927 571733972 /nfs/dbraw/zinc/73/39/72/571733972.db2.gz HMTVXYYWICMXMY-AOIAAECSSA-N 0 0 254.370 1.958 1 0 endogenous,in-man CDAFRN CN1C(=O)[C@H](O)[C@@H](c2ccccc2)[C@@H](c2ccccc2)[C@H]1O ZINC000100775771 571821045 /nfs/dbraw/zinc/82/10/45/571821045.db2.gz FTFQYXRXXIHIHC-YLFCFFPRSA-N 0 0 297.354 1.705 1 0 endogenous,in-man CDAFRN C[C@@]1([C@@]2(C)C=C[C@](C)(O)CC2)C[C@H](O)C=C1CO ZINC000086000068 574416904 /nfs/dbraw/zinc/41/69/04/574416904.db2.gz CMCSZZOVEJFBEY-CBBWQLFWSA-N 0 0 252.354 1.783 1 0 endogenous,in-man CDAFRN CO[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@H]2CC[C@H](O)[C@H](C)[C@]21C ZINC000086010683 574416921 /nfs/dbraw/zinc/41/69/21/574416921.db2.gz PVRCOBIICILOMH-SAGMSUGKSA-N 0 0 296.363 1.380 1 0 endogenous,in-man CDAFRN C[C@H]([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100385864 574417293 /nfs/dbraw/zinc/41/72/93/574417293.db2.gz NXACDJPQISHZNT-QMMMGPOBSA-N 0 0 275.308 1.459 1 0 endogenous,in-vitro CDAFRN CC(C)C[C@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387369 574417907 /nfs/dbraw/zinc/41/79/07/574417907.db2.gz LPPBGRJFGJNSFP-LBPRGKRZSA-N 0 0 294.351 1.709 1 0 endogenous,in-vitro CDAFRN C[C@]1([C@]2(C)C=C[C@](C)(O)CC2)C[C@H](O)C=C1CO ZINC000100781828 574418914 /nfs/dbraw/zinc/41/89/14/574418914.db2.gz CMCSZZOVEJFBEY-KBXIAJHMSA-N 0 0 252.354 1.783 1 0 endogenous,in-man CDAFRN O=C(NCc1ccccc1)Nc1nnc2n1CCS2 ZINC000096933429 185132831 /nfs/dbraw/zinc/13/28/31/185132831.db2.gz BRDLGGNPTNEDOF-UHFFFAOYSA-N 0 0 275.337 1.706 1 0 CDAFRN CC(C)CSc1nccc(OS(C)(=O)=O)n1 ZINC000103181570 185813947 /nfs/dbraw/zinc/81/39/47/185813947.db2.gz MPFJDKXLSFRYIM-UHFFFAOYSA-N 0 0 262.356 1.563 1 0 CDAFRN CC(C)[C@@H](C)NC1=NS(=O)(=O)c2cnccc2N1C ZINC000013604151 535166711 /nfs/dbraw/zinc/16/67/11/535166711.db2.gz TYAXLVXEVQYHEV-SECBINFHSA-N 0 0 282.369 1.210 1 0 CDAFRN Nc1n[nH]c2c1C(=O)NN=C1c3ccccc3OCC[C@H]21 ZINC000169339801 188659981 /nfs/dbraw/zinc/65/99/81/188659981.db2.gz TUPLJAJWQPZWBX-QMMMGPOBSA-N 0 0 283.291 1.006 1 0 CDAFRN C[C@@H]1CCC/C=C/[C@@H]2C[C@@H](O)C[C@@H]2[C@@H](O)/C=C\C(=O)O1 ZINC000013468650 296301842 /nfs/dbraw/zinc/30/18/42/296301842.db2.gz KQNZDYYTLMIZCT-GJMNWPGDSA-N 0 0 280.364 1.962 1 0 CDAFRN COc1ccccc1C(=O)N1CCN=C1SC ZINC000000429371 169638426 /nfs/dbraw/zinc/63/84/26/169638426.db2.gz XFLRREGUBNZCKM-UHFFFAOYSA-N 0 0 250.323 1.870 3 0 CDAFRN CO[C@H]1C[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H](C)O1 ZINC000005810322 170141912 /nfs/dbraw/zinc/14/19/12/170141912.db2.gz GBBTYIBCVJGZKH-JHEVNIALSA-N 0 0 266.293 1.354 1 0 CDAFRN Cc1cccc(C)c1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000006784990 170243614 /nfs/dbraw/zinc/24/36/14/170243614.db2.gz JRFNZDDYHKBXEQ-GHMZBOCLSA-N 0 0 296.417 1.984 1 0 CDAFRN COc1cccc([C@]2(O)SC=C(C)n3c(=O)onc32)c1 ZINC000013475271 170554680 /nfs/dbraw/zinc/55/46/80/170554680.db2.gz VCFFYULGRCNUHF-ZDUSSCGKSA-N 0 0 292.316 1.603 1 0 CDAFRN CC(C)[C@@H](C)NC1=NS(=O)(=O)c2cc(F)ccc2N1 ZINC000013524632 170558250 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/nfs/dbraw/zinc/58/24/70/171582470.db2.gz NRFRJBJLCBPJDJ-UHFFFAOYSA-N 0 0 265.320 1.902 1 0 CDAFRN COC1=C2C(=O)c3cc(O)cc(O)c3O[C@@H]2C=CC1O ZINC000040957225 174439503 /nfs/dbraw/zinc/43/95/03/174439503.db2.gz QFLSYBURRGPQJZ-MNOVXSKESA-N 0 0 276.244 1.644 1 0 CDAFRN CC(C)[C@@H](OC(=O)[C@H]1CCCO1)C(=O)NC1CCCC1 ZINC000001328782 260004259 /nfs/dbraw/zinc/00/42/59/260004259.db2.gz HWQWXNVRZGVXKX-CHWSQXEVSA-N 0 0 283.368 1.792 3 0 CDAFRN Cc1ccc(N2C(=O)C(Cl)=C(N(C)C)C2=O)cc1 ZINC000064622680 524918987 /nfs/dbraw/zinc/91/89/87/524918987.db2.gz FLKWMIFDNCTOKC-UHFFFAOYSA-N 0 0 264.712 1.880 1 0 CDAFRN CSCC[C@@H]([NH3+])C(=O)NC(CC(C)C)C(=O)[O-] ZINC000069487558 574416089 /nfs/dbraw/zinc/41/60/89/574416089.db2.gz CQDOGEXEAZDBGH-MRVPVSSYSA-N 0 0 262.375 1.514 1 0 endogenous,in-vitro CDAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-] ZINC000069487702 574416173 /nfs/dbraw/zinc/41/61/73/574416173.db2.gz DTTYIAQTEIDBRW-NSHDSACASA-N 0 0 262.309 1.464 1 0 endogenous,in-vitro CDAFRN CCCCCC[C@H]([C@@H](C)O)n1cnc(C(=O)NCCO)c1 ZINC000034633642 581091870 /nfs/dbraw/zinc/09/18/70/581091870.db2.gz CKJLRGZAWKKLKW-TZMCWYRMSA-N 0 0 297.399 1.498 1 0 CDAFRN OCc1cn2c(c1CO)CS[C@@H]2c1cccnc1 ZINC000095594491 185014451 /nfs/dbraw/zinc/01/44/51/185014451.db2.gz DNTZWRVAQLSVMT-CYBMUJFWSA-N 0 0 262.334 1.661 1 0 CDAFRN Cn1c(/C=C/c2ccncc2)cc2c1c(=O)n(C)c(=O)n2C ZINC000095595390 185014506 /nfs/dbraw/zinc/01/45/06/185014506.db2.gz DNIKQMDEZGNUSL-SNAWJCMRSA-N 0 0 296.330 1.141 1 0 CDAFRN [NH3+][C@H](C(=O)[O-])[C@H]1CC(=O)NN1Cc1ccc2ccccc2c1 ZINC000103265517 185823090 /nfs/dbraw/zinc/82/30/90/185823090.db2.gz REGUMONWTKJGRZ-HIFRSBDPSA-N 0 0 299.330 1.698 1 0 CDAFRN C[C@H]1CCC/C=C\[C@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 ZINC000169296688 188656337 /nfs/dbraw/zinc/65/63/37/188656337.db2.gz KQNZDYYTLMIZCT-NPJZCBKMSA-N 0 0 280.364 1.962 1 0 CDAFRN NC1=NS(=O)N=C1Nc1cc(Cl)cc(Cl)c1 ZINC000026287047 171478726 /nfs/dbraw/zinc/47/87/26/171478726.db2.gz ZWXKDLLQPMVYPZ-UHFFFAOYSA-N 0 0 277.136 1.753 1 0 CDAFRN COC(=O)[C@H]1[C@H](C)NC(=S)N1Nc1cccc(Cl)c1 ZINC000029334676 171594639 /nfs/dbraw/zinc/59/46/39/171594639.db2.gz BUBZELOOWWVPHP-OIBJUYFYSA-N 0 0 299.783 1.787 1 0 CDAFRN CC1(C)[C@H](Cn2nnc3c2nc(N)nc3Cl)C[C@@H]1CO ZINC000040584729 174345833 /nfs/dbraw/zinc/34/58/33/174345833.db2.gz NPGWDXZWBFTQAQ-NKWVEPMBSA-N 0 0 296.762 1.112 1 0 CDAFRN O=C1c2cc(-c3ccc(Cl)cc3)nn2CCN1CCO ZINC000071294625 176112083 /nfs/dbraw/zinc/11/20/83/176112083.db2.gz VKOASYXCFCJCAD-UHFFFAOYSA-N 0 0 291.738 1.652 1 0 CDAFRN CCOC(=O)[C@]12C(=CCOC1=O)CO[C@H]2c1ccccc1 ZINC000071411018 176156929 /nfs/dbraw/zinc/15/69/29/176156929.db2.gz OTTBADMURAYMMO-XJKSGUPXSA-N 0 0 288.299 1.791 1 0 CDAFRN C[C@H]1COc2cccc(N3CCCC3)c2S(=O)(=O)N1 ZINC000072136125 176322358 /nfs/dbraw/zinc/32/23/58/176322358.db2.gz RDLMCWMWEISAPT-JTQLQIEISA-N 0 0 282.365 1.346 3 0 CDAFRN CCCNC(=O)[C@H]1C[C@H]2Cn3c4ccccc4nc3[C@@H]2N1C ZINC000061711209 519896797 /nfs/dbraw/zinc/89/67/97/519896797.db2.gz BZGCUTOBBUDOOY-NILFDRSVSA-N 0 0 298.390 1.938 1 0 CDAFRN CNC(=S)N1C[C@H](C)C(c2ccc(F)cc2)=N1 ZINC000064516133 521932491 /nfs/dbraw/zinc/93/24/91/521932491.db2.gz ZRNHVIXTVSYQRD-QMMMGPOBSA-N 0 0 251.330 1.986 1 0 CDAFRN O=C1CCNC(=O)c2c1ccn2Cc1ccccc1 ZINC000059031293 526989961 /nfs/dbraw/zinc/98/99/61/526989961.db2.gz GZILYUUJAJXDBL-UHFFFAOYSA-N 0 0 254.289 1.853 1 0 CDAFRN C=C(C(=O)OC1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)N2C)c1ccccc1 ZINC000030727241 560090855 /nfs/dbraw/zinc/09/08/55/560090855.db2.gz JJNVDCBKBUSUII-ANMDTKTJSA-N 0 0 285.343 1.855 1 0 biogenic,in-vitro CDAFRN COc1cc2[nH]c(=O)c(C=O)c(OC)c2cc1OC ZINC000014588154 560222608 /nfs/dbraw/zinc/22/26/08/560222608.db2.gz XWQLFGJPGMRLFF-UHFFFAOYSA-N 0 0 263.249 1.366 1 0 biogenic,in-vitro CDAFRN CN[C@@]1(c2ccccc2Cl)CC[C@@H](O)CC1=O ZINC000095617660 571796292 /nfs/dbraw/zinc/79/62/92/571796292.db2.gz GJRAGJDIUMHOLU-NOZJJQNGSA-N 0 0 253.729 1.869 1 0 endogenous,world CDAFRN CN1C(=O)[C@H](O)[C@@H](c2ccccc2)[C@@H](c2ccccc2)[C@@H]1O ZINC000100775768 571821087 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CDAFRN CCOC(=O)c1nnn(-c2ccccc2)c1NC(C)=O ZINC000084726775 178920929 /nfs/dbraw/zinc/92/09/29/178920929.db2.gz WTCNRFUXSFFBGD-UHFFFAOYSA-N 0 0 274.280 1.402 1 0 CDAFRN COc1ccc(NC(=O)/C=C/[C@H]2C[C@@H](O)[C@@H](O)C2)cc1 ZINC000102843503 185794418 /nfs/dbraw/zinc/79/44/18/185794418.db2.gz AQQRROVRAWLSDH-KNPXQEFYSA-N 0 0 277.320 1.322 1 0 CDAFRN CCOC(=O)Cn1cnc2nc(Cl)nc(Cl)c21 ZINC000169309064 188656649 /nfs/dbraw/zinc/65/66/49/188656649.db2.gz NRQZARNLPNOAKP-UHFFFAOYSA-N 0 0 275.095 1.696 1 0 CDAFRN O=Cc1cn(-c2ccccc2OC(F)(F)F)nn1 ZINC000585143545 358210579 /nfs/dbraw/zinc/21/05/79/358210579.db2.gz RALQKDNXBWXFQG-UHFFFAOYSA-N 0 0 257.171 1.978 2 0 CDAFRN Cc1cc2c(cc1C1=NNC(=O)C[C@H]1C)NC(=O)CO2 ZINC000003781037 169912062 /nfs/dbraw/zinc/91/20/62/169912062.db2.gz TZEJAUUOWLIXHD-MRVPVSSYSA-N 0 0 273.292 1.186 1 0 CDAFRN O=C(C[C@@]1(O)C(=O)Nc2ccccc21)c1cccc(O)c1 ZINC000005810624 170142200 /nfs/dbraw/zinc/14/22/00/170142200.db2.gz IHZKJYIVVCJOES-INIZCTEOSA-N 0 0 283.283 1.805 1 0 CDAFRN Nc1ccn(C[C@H](O)c2cc3ccccc3[nH]2)c(=O)n1 ZINC000006583950 170215884 /nfs/dbraw/zinc/21/58/84/170215884.db2.gz WIPYTKNAAQMPQR-LBPRGKRZSA-N 0 0 270.292 1.040 1 0 CDAFRN COC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C(C)C ZINC000012478512 170490085 /nfs/dbraw/zinc/49/00/85/170490085.db2.gz UMRSZHIDKRRRNV-NSHDSACASA-N 0 0 283.349 1.704 3 0 CDAFRN COC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 ZINC000013828180 170601603 /nfs/dbraw/zinc/60/16/03/170601603.db2.gz JXEPEXMMOWPOCX-UHFFFAOYSA-N 0 0 289.266 1.384 1 0 CDAFRN COCCOCCOc1cccc2ccc(N)nc21 ZINC000028383656 171557516 /nfs/dbraw/zinc/55/75/16/171557516.db2.gz MFLBOORATGZDAO-UHFFFAOYSA-N 0 0 262.309 1.859 1 0 CDAFRN CCOC(=O)c1cc2c(=O)n(C)c3ccccc3n2c1 ZINC000034216331 171834487 /nfs/dbraw/zinc/83/44/87/171834487.db2.gz PZWQSMRYBZVRPV-UHFFFAOYSA-N 0 0 270.288 1.968 1 0 CDAFRN CN1CCN(C(=O)c2cc3c(cccc3N)[nH]2)CC1 ZINC000038678205 174151675 /nfs/dbraw/zinc/15/16/75/174151675.db2.gz HBBUBIKYQVSDLC-UHFFFAOYSA-N 0 0 258.325 1.138 1 0 CDAFRN Cn1ncn(-c2nc(-c3ccsc3)cs2)c1=O ZINC000073167093 176458430 /nfs/dbraw/zinc/45/84/30/176458430.db2.gz ZOIXBAWNHSMLBX-UHFFFAOYSA-N 0 0 264.335 1.756 1 0 CDAFRN CN1C(=O)c2ccc(OC(=O)c3ccc(N)cc3)cc2C1=O ZINC000053312740 523736152 /nfs/dbraw/zinc/73/61/52/523736152.db2.gz PNWOGWWAMUOCGE-UHFFFAOYSA-N 0 0 296.282 1.714 1 0 CDAFRN Cn1cc2c(n1)nc(N)n1nc(-c3ccccc3)nc21 ZINC000049115998 527333089 /nfs/dbraw/zinc/33/30/89/527333089.db2.gz QTXRPASVXQWVIQ-UHFFFAOYSA-N 0 0 265.280 1.260 1 0 CDAFRN C[N@H+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)[C@H]2C(=O)[O-] ZINC000004805034 571687810 /nfs/dbraw/zinc/68/78/10/571687810.db2.gz GVGYEFKIHJTNQZ-CRWXNKLISA-N 0 0 289.331 1.779 1 0 endogenous,world CDAFRN COc1cc(OC)c([C@H](OC)[C@@H](C)O)cc1OC ZINC000014817950 571724751 /nfs/dbraw/zinc/72/47/51/571724751.db2.gz IXNRGYSRFBDZLB-AMIZOPFISA-N 0 0 256.298 1.781 1 0 endogenous,in-man CDAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(CCSC)C(=O)[O-] ZINC000100387119 574417855 /nfs/dbraw/zinc/41/78/55/574417855.db2.gz SXISFODICXPVDE-VXNVDRBHSA-N 0 0 262.375 1.514 1 0 endogenous,in-vitro CDAFRN CSCCC(NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)[O-] ZINC000100387328 574417911 /nfs/dbraw/zinc/41/79/11/574417911.db2.gz YXEXJVSHFGMDJE-QMMMGPOBSA-N 0 0 262.375 1.514 1 0 endogenous,in-vitro CDAFRN CCOC(=O)c1cn(-c2cccc(C(=O)OCC)c2)nn1 ZINC000585144269 727232015 /nfs/dbraw/zinc/23/20/15/727232015.db2.gz JTRFCMBWFUOKCP-UHFFFAOYSA-N 0 0 289.291 1.621 2 0 CDAFRN C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O ZINC000095585780 185013014 /nfs/dbraw/zinc/01/30/14/185013014.db2.gz ODYYFDDUIDLRBK-MRVPVSSYSA-N 0 0 288.351 1.725 1 0 in-vitro CDAFRN CCOC(=O)c1cn(-c2ccc(F)c(OC)c2)nn1 ZINC000585143364 342220321 /nfs/dbraw/zinc/22/03/21/342220321.db2.gz GHIJUUOKBXLBEN-UHFFFAOYSA-N 0 0 265.244 1.592 2 0 CDAFRN CCOn1c(=O)[nH]c(=O)c(C)c1Sc1ccccc1 ZINC000098081870 185684479 /nfs/dbraw/zinc/68/44/79/185684479.db2.gz FOJJDEKRAKQEKI-UHFFFAOYSA-N 0 0 278.333 1.445 1 0 CDAFRN CN(C)c1cc(-c2cccc(NS(C)(=O)=O)c2)ncn1 ZINC000004257418 169949653 /nfs/dbraw/zinc/94/96/53/169949653.db2.gz JKKLFZUVQBCHQT-UHFFFAOYSA-N 0 0 292.364 1.581 1 0 aggregator CDAFRN CC1=C2[C@H]3OC(=O)[C@H](C)[C@H]3[C@H](O)C[C@@]2(C)C(=O)CC1 ZINC000005886714 170150510 /nfs/dbraw/zinc/15/05/10/170150510.db2.gz BRHPJALTKULBGH-KXJBKICWSA-N 0 0 264.321 1.614 1 0 CDAFRN NNc1nn2c(COc3ccc(Cl)cc3)nnc2s1 ZINC000006536024 170211422 /nfs/dbraw/zinc/21/14/22/170211422.db2.gz GIZPFVOLECDOMF-UHFFFAOYSA-N 0 0 296.743 1.704 1 0 CDAFRN Cc1cc(C)c(C2=CC(C(F)F)=NCCN2)c(=O)[nH]1 ZINC000020060073 170981647 /nfs/dbraw/zinc/98/16/47/170981647.db2.gz NJRGGRIXTOYWPO-UHFFFAOYSA-N 0 0 267.279 1.642 1 0 CDAFRN CCc1nnc2sc(NC(=O)Cc3ccccc3)nn12 ZINC000020486424 171225008 /nfs/dbraw/zinc/22/50/08/171225008.db2.gz USAMTUKHPPZULK-UHFFFAOYSA-N 0 0 287.348 1.929 1 0 CDAFRN c1ccc2c(c1)c1nnnn1nc2NC[C@@H]1CCCO1 ZINC000020579918 171256965 /nfs/dbraw/zinc/25/69/65/171256965.db2.gz WXKJVKKPESIKKO-VIFPVBQESA-N 0 0 270.296 1.263 1 0 CDAFRN O=C(CN1C(=O)C(=O)c2cc(F)ccc21)Nc1ccccc1 ZINC000021302958 171301569 /nfs/dbraw/zinc/30/15/69/171301569.db2.gz DKNNMGYVLMPYQI-UHFFFAOYSA-N 0 0 298.273 1.994 1 0 CDAFRN O=C(O[C@@H]1CC(=O)O[C@H]1CO)c1cccc2ccccc21 ZINC000027182153 171509399 /nfs/dbraw/zinc/50/93/99/171509399.db2.gz NDWIPACUSBPXSZ-KGLIPLIRSA-N 0 0 286.283 1.673 1 0 CDAFRN CCc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O ZINC000034022272 171829352 /nfs/dbraw/zinc/82/93/52/171829352.db2.gz IUCTYVWEOJWMEM-GFCCVEGCSA-N 0 0 272.304 1.010 1 0 CDAFRN OCc1cn(Cc2ccc(O)c3ncccc23)cn1 ZINC000036380695 172627179 /nfs/dbraw/zinc/62/71/79/172627179.db2.gz IDMVKUFXAQOMCG-UHFFFAOYSA-N 0 0 255.277 1.678 1 0 CDAFRN CC1(C)C[C@H](O)[C@H]2C(=O)c3ccccc3[C@@H](O)[C@@H]2O1 ZINC000038526152 174144187 /nfs/dbraw/zinc/14/41/87/174144187.db2.gz QSWYLDYQGGURJS-CDGCEXEKSA-N 0 0 262.305 1.461 1 0 CDAFRN O=c1n(Cc2ccc(C(F)(F)F)cc2)nc2ncccn12 ZINC000070636508 175998169 /nfs/dbraw/zinc/99/81/69/175998169.db2.gz QSIMDWZKWJWFRP-UHFFFAOYSA-N 0 0 294.236 1.958 1 0 CDAFRN O=C(COCc1ccccc1)N1CCCn2cncc2C1 ZINC000072163589 176330747 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COc1cc(Cc2ccc(N)[nH]c2=O)cc(OC)c1O ZINC000027301102 171511886 /nfs/dbraw/zinc/51/18/86/171511886.db2.gz AHHXBYDUPQWVAH-VIFPVBQESA-N 0 0 276.292 1.022 1 0 CDAFRN CCOC(=O)[C@@H]1C(=O)NC[C@H]1c1ccc(OC)c(OC)c1 ZINC000029238415 171591354 /nfs/dbraw/zinc/59/13/54/171591354.db2.gz PQCRPXRLLDACRS-GWCFXTLKSA-N 0 0 293.319 1.097 1 0 CDAFRN CCN(C)C(=O)n1ncc2c1ccc1nc(N)nc(N)c21 ZINC000045168888 175320014 /nfs/dbraw/zinc/32/00/14/175320014.db2.gz GONIQKDIVLDPTB-UHFFFAOYSA-N 0 0 285.311 1.064 1 0 CDAFRN COc1ccc(NC(=S)NC(=O)c2cnn(C)c2)cc1 ZINC000072105352 176316536 /nfs/dbraw/zinc/31/65/36/176316536.db2.gz MWMUOFYJKUWXSR-UHFFFAOYSA-N 0 0 290.348 1.556 1 0 CDAFRN O=c1oc2ccc(CO)cc2n1Cc1cccc(O)c1 ZINC000064539735 527499090 /nfs/dbraw/zinc/49/90/90/527499090.db2.gz LYURTRAYXKKRSX-UHFFFAOYSA-N 0 0 271.272 1.841 1 0 CDAFRN O=C([O-])C(Cc1ccc(O)cc1)NC(=O)[C@H]1CCC[NH2+]1 ZINC000100387926 574418090 /nfs/dbraw/zinc/41/80/90/574418090.db2.gz OXSRVNJJLRNIRL-LLVKDONJSA-N 0 0 278.308 1.088 1 0 endogenous,in-vitro CDAFRN O=S1(=O)NCC2(CC2)CN1Cc1ccccc1 ZINC000095569601 185010353 /nfs/dbraw/zinc/01/03/53/185010353.db2.gz OSNOVSBJGAFOPS-UHFFFAOYSA-N 0 0 252.339 1.117 3 0 CDAFRN CCCCCCNC(=O)n1c(Cl)cc(=O)[nH]c1=O ZINC000095586697 185012267 /nfs/dbraw/zinc/01/22/67/185012267.db2.gz VPPKAZXJQCGFJR-UHFFFAOYSA-N 0 0 273.720 1.328 1 0 CDAFRN CN1C(=N)N[C@](C)([C@@H]2C[C@@H]2c2ccccc2)CC1=O ZINC000096933656 185133103 /nfs/dbraw/zinc/13/31/03/185133103.db2.gz YBXYDJCRBQOXMI-JMSVASOKSA-N 0 0 257.337 1.726 1 0 CDAFRN CCCc1cc2cn([C@@H]3C[C@@H](CO)N(C)O3)c(=O)nc2o1 ZINC000096935179 185133151 /nfs/dbraw/zinc/13/31/51/185133151.db2.gz MTWZQLKSQJWKGY-JQWIXIFHSA-N 0 0 293.323 1.069 1 0 CDAFRN C[C@H]1CCC/C=C\[C@H]2CC[C@H](O)[C@H](CC(=O)O1)O2 ZINC000100088093 185704200 /nfs/dbraw/zinc/70/42/00/185704200.db2.gz FDJDTDDUDZAAFP-NPZYAQMBSA-N 0 0 254.326 1.957 1 0 in-vitro CDAFRN CS(=O)(=O)c1nnc(-c2ccc(F)c(F)c2F)o1 ZINC000103217392 185817314 /nfs/dbraw/zinc/81/73/14/185817314.db2.gz DLXJWGPGCHWLQB-UHFFFAOYSA-N 0 0 278.211 1.557 1 0 CDAFRN CNC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(F)cc32)N1 ZINC000000008526 169505464 /nfs/dbraw/zinc/50/54/64/169505464.db2.gz UUKCTNPZHJLYMC-CQSZACIVSA-N 0 0 277.299 1.287 1 0 CDAFRN O=C(NC1CCCC1)[C@@H]1CCC(=O)N1C1CCCC1 ZINC000000219809 169579208 /nfs/dbraw/zinc/57/92/08/169579208.db2.gz GZYUDHXKSRDTIM-ZDUSSCGKSA-N 0 0 264.369 1.979 3 0 CDAFRN C[C@H](NC(=O)CC[C@@H]1CCC(=O)N1)c1ccccc1 ZINC000013831357 391729544 /nfs/dbraw/zinc/72/95/44/391729544.db2.gz VHRWBTLPHNRAGW-WCQYABFASA-N 0 0 260.337 1.923 3 0 CDAFRN CCN(CC)c1c(C)n(C)c(=O)n(-c2ccccc2)c1=O ZINC000003624402 169904552 /nfs/dbraw/zinc/90/45/52/169904552.db2.gz XCXZAVJKBNSINK-UHFFFAOYSA-N 0 0 287.363 1.691 1 0 CDAFRN C[C@@H](C(=O)N1CCCCC1)n1ncn2cccc2c1=O ZINC000004100269 169931379 /nfs/dbraw/zinc/93/13/79/169931379.db2.gz ZLEXSENZYPGFKA-NSHDSACASA-N 0 0 274.324 1.070 3 0 CDAFRN O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]cn1 ZINC000005544795 170111116 /nfs/dbraw/zinc/11/11/16/170111116.db2.gz HYVUONWSNKUQCE-UHFFFAOYSA-N 0 0 278.271 1.458 1 0 CDAFRN CC(=O)Nc1cc2c(s1)CC[C@@H]1CC(=O)NN=C21 ZINC000005663450 170125311 /nfs/dbraw/zinc/12/53/11/170125311.db2.gz KMBRBFWWPWTKCU-SSDOTTSWSA-N 0 0 263.322 1.493 1 0 CDAFRN CCN(CC)C(=O)COC(=O)c1ccccc1OC(C)=O ZINC000027849370 171533759 /nfs/dbraw/zinc/53/37/59/171533759.db2.gz HEFOCUJBDCFYAR-UHFFFAOYSA-N 0 0 293.319 1.637 1 0 CDAFRN Nc1ncnc2c1ncn2C[C@@H]1C[C@H](O)c2ccccc21 ZINC000028635346 171568104 /nfs/dbraw/zinc/56/81/04/171568104.db2.gz FVPLEZHKDDZMNW-CABZTGNLSA-N 0 0 281.319 1.629 1 0 CDAFRN CC(=O)[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@H]1OCc1ccccc1 ZINC000034550450 171843946 /nfs/dbraw/zinc/84/39/46/171843946.db2.gz MWCWNWFCRQUCAJ-NGFQHRJXSA-N 0 0 276.288 1.449 1 0 CDAFRN Fc1cccc([C@H]2Cc3[nH]nc(-c4nn[nH]n4)c3C2)c1F ZINC000040410775 174254561 /nfs/dbraw/zinc/25/45/61/174254561.db2.gz OLVXNFIMZQIZMH-ZCFIWIBFSA-N 0 0 288.261 1.750 1 0 CDAFRN CCCCNC(=O)[C@@]1(C)CCC(=O)N1CC(F)(F)F ZINC000072121511 176320021 /nfs/dbraw/zinc/32/00/21/176320021.db2.gz MVLAHQYIRCXZRS-LLVKDONJSA-N 0 0 280.290 1.846 3 0 CDAFRN CSCCC(NC(=O)[C@H]([NH3+])CC(C)C)C(=O)[O-] ZINC000100387326 574417899 /nfs/dbraw/zinc/41/78/99/574417899.db2.gz YXEXJVSHFGMDJE-MRVPVSSYSA-N 0 0 262.375 1.514 1 0 endogenous,in-vitro CDAFRN CC1=C2C[C@H]3C(C)=CC[C@H](O)[C@]3(C)C[C@@]2(O)OC1=O ZINC000015056382 574413721 /nfs/dbraw/zinc/41/37/21/574413721.db2.gz OHYLFUASNKOIGF-OBCWZRDOSA-N 0 0 264.321 1.676 1 0 endogenous,in-man CDAFRN CC1=C2[C@@H](C[C@@]3(C)O[C@@H]3CC[C@@]3(C)O[C@@H]3[C@@H]2O)OC1=O ZINC000100782433 574418924 /nfs/dbraw/zinc/41/89/24/574418924.db2.gz BWSYOMVQMMVGIN-YFEXSDMESA-N 0 0 280.320 1.088 1 0 endogenous,in-man CDAFRN CCCCCC[C@H]([C@@H](O)CO)n1cnc2c1ncnc2N ZINC000027412188 581093486 /nfs/dbraw/zinc/09/34/86/581093486.db2.gz BVBDROGWTQKEIV-MNOVXSKESA-N 0 0 293.371 1.273 1 0 CDAFRN CCc1cc2cc(C(N)=O)c(N)nc2nc1C(F)(F)F ZINC000095555010 185008051 /nfs/dbraw/zinc/00/80/51/185008051.db2.gz VEBNTTOHNAQZHY-UHFFFAOYSA-N 0 0 284.241 1.892 1 0 CDAFRN COc1ccc2c(c1OCCO[N+](=O)[O-])CO[C@H](C)C2=O ZINC000095561969 185009600 /nfs/dbraw/zinc/00/96/00/185009600.db2.gz QVCBPODFQDNESJ-MRVPVSSYSA-N 0 0 297.263 1.384 1 0 CDAFRN CCCCCCN(C)C(=O)n1ccc(=O)[nH]c1=O ZINC000095591893 185013611 /nfs/dbraw/zinc/01/36/11/185013611.db2.gz BNEIYSMXRMKATJ-UHFFFAOYSA-N 0 0 253.302 1.017 1 0 CDAFRN COc1ccc2c(n1)[C@@]1(CO2)c2ccccc2NC1=O ZINC000103200262 185816004 /nfs/dbraw/zinc/81/60/04/185816004.db2.gz AAJMBUNHJRDMPE-OAHLLOKOSA-N 0 0 268.272 1.721 1 0 CDAFRN CN1O[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1CO ZINC000103235528 185819248 /nfs/dbraw/zinc/81/92/48/185819248.db2.gz PVHWARVOCSYHET-YPMHNXCESA-N 0 0 278.287 1.211 1 0 CDAFRN CC(C)CCC[C@@H](C)CCS(=O)(=O)CC(N)=O ZINC000005962590 170163637 /nfs/dbraw/zinc/16/36/37/170163637.db2.gz GKNBLKDDQLNAIV-LLVKDONJSA-N 0 0 263.403 1.739 1 0 CDAFRN O=C(Nc1cnc2ccccn2c1=O)NC1CCCC1 ZINC000006746662 170239194 /nfs/dbraw/zinc/23/91/94/170239194.db2.gz FAMMZMRAIGJTLN-UHFFFAOYSA-N 0 0 272.308 1.759 1 0 CDAFRN COC(=O)N[C@@H](c1ccco1)[C@@]1(C(=O)OC)CCCC1=O ZINC000007992374 170312354 /nfs/dbraw/zinc/31/23/54/170312354.db2.gz SZOUKLTWKANANF-SMDDNHRTSA-N 0 0 295.291 1.589 1 0 CDAFRN CN(C)C(=O)C[C@H](CO)COCc1ccccc1 ZINC000026389164 171481444 /nfs/dbraw/zinc/48/14/44/171481444.db2.gz FBWCPCPSPQZUHS-CYBMUJFWSA-N 0 0 251.326 1.290 1 0 CDAFRN CCSc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1C ZINC000026937132 171503210 /nfs/dbraw/zinc/50/32/10/171503210.db2.gz UMQUXLLNLDBLLY-ZJUUUORDSA-N 0 0 268.338 1.110 1 0 CDAFRN C/C=C/C=C/C(=O)O[C@@H]1C=C2CO[C@@H](OC)[C@]2(O)CC1 ZINC000028001140 171543420 /nfs/dbraw/zinc/54/34/20/171543420.db2.gz DPQLTVMQIFRVGZ-OJSCCQEMSA-N 0 0 280.320 1.485 1 0 CDAFRN CC(C)C[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O ZINC000028768965 171574233 /nfs/dbraw/zinc/57/42/33/171574233.db2.gz MIAOSCLHZAEKJK-HNNXBMFYSA-N 0 0 260.337 1.989 1 0 CDAFRN c1c(C2=NCCO2)nnn1CCCc1ccccc1 ZINC000028969299 171582694 /nfs/dbraw/zinc/58/26/94/171582694.db2.gz SBUBCHFHLBPIDO-UHFFFAOYSA-N 0 0 256.309 1.688 1 0 CDAFRN O=C(OCc1ccccc1)N1OCC(=O)NC1=O ZINC000033493902 171806887 /nfs/dbraw/zinc/80/68/87/171806887.db2.gz DQABYYHJSKXSSV-UHFFFAOYSA-N 0 0 250.210 1.011 1 0 CDAFRN COc1ccc(-n2cc3nc(C)[nH]c(=O)c3n2)cc1 ZINC000045284157 175353312 /nfs/dbraw/zinc/35/33/12/175353312.db2.gz BURSTMOEAKWKJZ-UHFFFAOYSA-N 0 0 256.265 1.426 1 0 CDAFRN COc1cc2cc([C@@H](O)[C@H](C)O)c(=O)oc2c(OC)c1 ZINC000045350159 175361499 /nfs/dbraw/zinc/36/14/99/175361499.db2.gz PXWYQHRGBXUBIF-MADCSZMMSA-N 0 0 280.276 1.224 1 0 CDAFRN CCCCCC[C@H](O)Cn1cc2c(n1)ncnc2N ZINC000013671358 581093431 /nfs/dbraw/zinc/09/34/31/581093431.db2.gz JZVBSOGGGSYFFD-JTQLQIEISA-N 0 0 263.345 1.740 1 0 CDAFRN C[C@]1(C(=O)NCc2ccccc2)CCC(=O)N1C1CC1 ZINC000095600060 185015747 /nfs/dbraw/zinc/01/57/47/185015747.db2.gz RJOCVKSDQXFBQN-MRXNPFEDSA-N 0 0 272.348 1.846 3 0 CDAFRN CN1C(=N)N[C@](C)([C@H]2C[C@@H]2c2ccccc2)CC1=O ZINC000096933657 185132827 /nfs/dbraw/zinc/13/28/27/185132827.db2.gz YBXYDJCRBQOXMI-XUJVJEKNSA-N 0 0 257.337 1.726 1 0 CDAFRN O=C1NC(=O)[C@H](c2ccccc2)N[C@H]1c1ccccc1 ZINC000096934475 185133383 /nfs/dbraw/zinc/13/33/83/185133383.db2.gz OPWBGPUZZNTBOE-KBPBESRZSA-N 0 0 266.300 1.715 1 0 CDAFRN CC(C)(C)OC(=O)Cn1cc(C(=O)C(F)(F)F)cn1 ZINC000585143097 342220332 /nfs/dbraw/zinc/22/03/32/342220332.db2.gz TVVMYUYNTPLCSO-UHFFFAOYSA-N 0 0 278.230 1.970 2 0 CDAFRN CCn1nc(CC(C)C)cc1C(=O)NCCCOC ZINC000091974337 180296537 /nfs/dbraw/zinc/29/65/37/180296537.db2.gz SSXXDJMLZVAWHG-UHFFFAOYSA-N 0 0 267.373 1.868 1 0 CDAFRN Cc1nccc([C@@H]2CN(Cc3cc[nH]n3)CCO2)n1 ZINC000257219669 190013654 /nfs/dbraw/zinc/01/36/54/190013654.db2.gz DHPUXDIYNDGJSJ-ZDUSSCGKSA-N 0 0 259.313 1.082 1 0 CDAFRN Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@H](O)[C@H]2O)cc1 ZINC000002558145 285385654 /nfs/dbraw/zinc/38/56/54/285385654.db2.gz FSVMLWOLZHGCQX-KFWWJZLASA-N 0 0 290.271 1.331 1 0 in-vitro CDAFRN COc1ccccc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000003907009 169923941 /nfs/dbraw/zinc/92/39/41/169923941.db2.gz FQGBNKAQOZFWTC-ONGXEEELSA-N 0 0 298.389 1.376 1 0 CDAFRN Nc1nc(N)nc(C2=Cc3cc(Cl)ccc3OC2)n1 ZINC000004382342 169963412 /nfs/dbraw/zinc/96/34/12/169963412.db2.gz QYTRDWXZPDVSNH-UHFFFAOYSA-N 0 0 275.699 1.622 1 0 CDAFRN COc1cc([C@H]2OC[C@@H]3C(=O)OC[C@@H]32)cc(OC)c1O ZINC000005607257 170119349 /nfs/dbraw/zinc/11/93/49/170119349.db2.gz AUXYOVQIZNPKSO-MWODSPESSA-N 0 0 280.276 1.270 1 0 CDAFRN C[N@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@H]2C(=O)[O-] ZINC000007058559 170265033 /nfs/dbraw/zinc/26/50/33/170265033.db2.gz GVGYEFKIHJTNQZ-REWJHTLYSA-N 0 0 289.331 1.779 1 0 CDAFRN COC(=O)N[C@@H](c1ccccc1)[C@H](C(C)=O)C(=O)OC ZINC000008860558 170357842 /nfs/dbraw/zinc/35/78/42/170357842.db2.gz LDNLRYSOHZHTPO-RYUDHWBXSA-N 0 0 279.292 1.462 1 0 CDAFRN COc1ccc([C@H]2NS(=O)(=O)OC[C@H]2C)cc1 ZINC000012472928 170490100 /nfs/dbraw/zinc/49/01/00/170490100.db2.gz UUJSEMAYHJJIDS-KCJUWKMLSA-N 0 0 257.311 1.237 3 0 CDAFRN O[C@]1(c2ccc3c(c2)OCO3)c2ccccc2C2=NCCN21 ZINC000013491070 170555921 /nfs/dbraw/zinc/55/59/21/170555921.db2.gz OQUHNYSLWMRNBE-QGZVFWFLSA-N 0 0 294.310 1.685 1 0 CDAFRN Cc1nnc(SCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)n1N ZINC000016044139 170685863 /nfs/dbraw/zinc/68/58/63/170685863.db2.gz WHJAUBYNWWGLFF-KKZNHRDASA-N 0 0 297.428 1.333 1 0 CDAFRN CC(=O)Nc1ccc2c(c1)CCc1cc(=O)[nH]nc1-2 ZINC000026381921 171480758 /nfs/dbraw/zinc/48/07/58/171480758.db2.gz KHQKGHUMYLAGEK-UHFFFAOYSA-N 0 0 255.277 1.494 1 0 CDAFRN CO[C@]1(C(=O)C(=O)N2CCCCC2)CCCCO1 ZINC000026946752 171503746 /nfs/dbraw/zinc/50/37/46/171503746.db2.gz HHZLOGRKJZRSFU-CYBMUJFWSA-N 0 0 255.314 1.111 1 0 CDAFRN COC(=O)c1ccc(OCN(C)C(=O)OC)cc1 ZINC000040566957 174337811 /nfs/dbraw/zinc/33/78/11/174337811.db2.gz GSAPVBWCLHKPSK-UHFFFAOYSA-N 0 0 253.254 1.508 1 0 CDAFRN NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2 ZINC000045336867 175360964 /nfs/dbraw/zinc/36/09/64/175360964.db2.gz FHZFNRAXEMNQOW-UHFFFAOYSA-N 0 0 267.288 1.337 1 0 CDAFRN COc1ccc(O)c(CC(N)=O)c1Br ZINC000072105960 176316605 /nfs/dbraw/zinc/31/66/05/176316605.db2.gz MPLYVLNQUBGCNX-UHFFFAOYSA-N 0 0 260.087 1.191 1 0 CDAFRN O[C@@H]1CO[C@@H](Oc2ccc3ccccc3c2)C[C@H]1O ZINC000072111231 176317378 /nfs/dbraw/zinc/31/73/78/176317378.db2.gz LMYJFGAGYDXFIX-KFWWJZLASA-N 0 0 260.289 1.687 1 0 CDAFRN O=C1CC(=O)[C@H](C[C@@H](O)Cc2cccc(O)c2)[C@H](O)C1 ZINC000095099500 560062453 /nfs/dbraw/zinc/06/24/53/560062453.db2.gz OJMCMQWPBSLMDZ-IACUBPJLSA-N 0 0 278.304 1.560 1 0 biogenic,in-vitro CDAFRN C[C@]1([C@@]2(C)C=C[C@](C)(O)CC2)C[C@@H](O)C=C1CO ZINC000014768806 574413656 /nfs/dbraw/zinc/41/36/56/574413656.db2.gz CMCSZZOVEJFBEY-AJNGGQMLSA-N 0 0 252.354 1.783 1 0 endogenous,in-man CDAFRN Cc1cc(Cl)ccc1CNC(=O)[C@@H]1CCC(=O)N1C ZINC000095565584 185010188 /nfs/dbraw/zinc/01/01/88/185010188.db2.gz NAJKILQNOODTSP-LBPRGKRZSA-N 0 0 280.755 1.885 1 0 CDAFRN CCCc1cc2cn([C@H]3C[C@@H](CO)N(C)O3)c(=O)nc2o1 ZINC000096935180 185132818 /nfs/dbraw/zinc/13/28/18/185132818.db2.gz MTWZQLKSQJWKGY-CMPLNLGQSA-N 0 0 293.323 1.069 1 0 CDAFRN Cc1cc(C)c([C@@H](O)Cn2cc(CO)nn2)cc1C ZINC000585143451 342220313 /nfs/dbraw/zinc/22/03/13/342220313.db2.gz 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/nfs/dbraw/zinc/54/75/69/171547569.db2.gz DWPOBIQHGZDKPO-UHFFFAOYSA-N 0 0 276.292 1.812 1 0 CDAFRN COC(=O)c1nc2n(c1CO)-c1ccccc1OC2 ZINC000040465204 174274454 /nfs/dbraw/zinc/27/44/54/174274454.db2.gz ZXSQWULFIIQSCM-UHFFFAOYSA-N 0 0 260.249 1.044 1 0 CDAFRN Nc1ncnc2ncn(CC(=O)c3c[nH]c4ccccc34)c21 ZINC000040939086 174436926 /nfs/dbraw/zinc/43/69/26/174436926.db2.gz XGLISBDQVHVZBR-UHFFFAOYSA-N 0 0 292.302 1.773 1 0 CDAFRN O=c1ccsn1C[C@@H]1CN(c2ccccc2)C(=O)O1 ZINC000045246033 175336340 /nfs/dbraw/zinc/33/63/40/175336340.db2.gz LQGREHBDXNUHDC-NSHDSACASA-N 0 0 276.317 1.935 1 0 CDAFRN CCOC(=O)c1c2n(c(-c3ccccc3)nc1=NC)CCN2 ZINC000045288010 175353944 /nfs/dbraw/zinc/35/39/44/175353944.db2.gz ATEFJENRJUYJSZ-UHFFFAOYSA-N 0 0 298.346 1.155 1 0 CDAFRN C[C@H](C[NH2+]CC(=O)[O-])Oc1ccc(Br)cc1 ZINC000071341425 176130299 /nfs/dbraw/zinc/13/02/99/176130299.db2.gz VORILXLWEJIVJK-MRVPVSSYSA-N 0 0 288.141 1.891 1 0 CDAFRN Nc1nccc(-c2cc(N3CCC(O)CC3)ccc2O)n1 ZINC000072108840 176317287 /nfs/dbraw/zinc/31/72/87/176317287.db2.gz KEDOBGISUFYCKN-UHFFFAOYSA-N 0 0 286.335 1.393 1 0 CDAFRN CNC(=O)C[C@@H]1C(=O)N(c2ccc(OC)cc2)C[C@@H]1C ZINC000072136593 176322232 /nfs/dbraw/zinc/32/22/32/176322232.db2.gz YUUCSROKSGEBBB-GWCFXTLKSA-N 0 0 276.336 1.430 1 0 CDAFRN O=C1NCC[C@H](O)c2ccn(Cc3ccccc3)c21 ZINC000072175159 176334031 /nfs/dbraw/zinc/33/40/31/176334031.db2.gz MBELZYGGCPJRCE-ZDUSSCGKSA-N 0 0 256.305 1.703 1 0 CDAFRN O=C1C[C@H](c2ccccc2Br)n2ncnc2N1 ZINC000072178176 176334097 /nfs/dbraw/zinc/33/40/97/176334097.db2.gz KNKIWAJDPCTJCK-SECBINFHSA-N 0 0 293.124 1.972 1 0 CDAFRN Nc1ncnc2c1ncn2C[C@H]1COc2ccccc2O1 ZINC000072178528 176334894 /nfs/dbraw/zinc/33/48/94/176334894.db2.gz JTUQHGAPBQHCJX-VIFPVBQESA-N 0 0 283.291 1.249 1 0 CDAFRN COC(=O)c1cc(=O)nc2sc(-c3ccccc3)nn21 ZINC000003030311 277149184 /nfs/dbraw/zinc/14/91/84/277149184.db2.gz GRPHSYWFCLHLGG-UHFFFAOYSA-N 0 0 287.300 1.605 3 0 CDAFRN CC(=O)OCc1ccc(NC(=O)N2CC[C@H](CO)C2)cc1 ZINC000064436792 519756635 /nfs/dbraw/zinc/75/66/35/519756635.db2.gz VQQLAHMJKCJIFR-ZDUSSCGKSA-N 0 0 292.335 1.596 1 0 CDAFRN Cn1cnc2c1nc(-c1ccccc1)nc2NCCCO ZINC000049049167 527496127 /nfs/dbraw/zinc/49/61/27/527496127.db2.gz DIJVSEORMDSZSE-UHFFFAOYSA-N 0 0 283.335 1.825 1 0 CDAFRN CC1=C[C@H](Cc2ccccc2)[C@@H]([C@@](C)(O)CO)C[C@@H]1O ZINC000085510790 560073914 /nfs/dbraw/zinc/07/39/14/560073914.db2.gz QNWIGMBDCZOXGM-QZWWFDLISA-N 0 0 276.376 1.916 1 0 biogenic,in-vitro CDAFRN CC(C)Cn1cncc1-c1nc2c([nH]1)C(=O)NCCC2 ZINC000095509150 185000304 /nfs/dbraw/zinc/00/03/04/185000304.db2.gz FUYGUCCBUGOGOC-UHFFFAOYSA-N 0 0 273.340 1.605 1 0 CDAFRN CC[S@](=O)C(=O)N(CCCC[S@](C)=O)C1CC1 ZINC000096931492 185132418 /nfs/dbraw/zinc/13/24/18/185132418.db2.gz FPTADCSQZMLRBQ-IAGOWNOFSA-N 0 0 279.427 1.498 1 0 CDAFRN CC(C)OC(=O)[C@H](C)ON1C(=O)c2ccccc2C1=O ZINC000103177000 185814217 /nfs/dbraw/zinc/81/42/17/185814217.db2.gz QCPAPSIXBWRXHE-VIFPVBQESA-N 0 0 277.276 1.554 1 0 CDAFRN Cc1ncc2[nH]c(=O)n3c2c1CN(CC1CC1)[C@@H](C)C3 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ZINC000040402590 174253755 /nfs/dbraw/zinc/25/37/55/174253755.db2.gz MPTXRCZSXSHVJE-CQSZACIVSA-N 0 0 260.293 1.920 1 0 CDAFRN CC(=O)Nc1cc(=O)c2cc(OC(C)=O)ccc2o1 ZINC000045339169 175361079 /nfs/dbraw/zinc/36/10/79/175361079.db2.gz WFZQXDZUKGNTOM-UHFFFAOYSA-N 0 0 261.233 1.677 1 0 CDAFRN CCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O ZINC000072174741 176333840 /nfs/dbraw/zinc/33/38/40/176333840.db2.gz BYJZENRFJFDOMM-ZDUSSCGKSA-N 0 0 288.303 1.453 1 0 CDAFRN CNc1cnc(-c2ccc(C(=O)N3CCOCC3)cc2)cn1 ZINC000061927387 522670977 /nfs/dbraw/zinc/67/09/77/522670977.db2.gz PPTDSCZIESHDNH-UHFFFAOYSA-N 0 0 298.346 1.658 3 0 CDAFRN COc1ccc(C(=O)N2CC[C@]2(C)C(=O)NC(C)C)cc1 ZINC000061897685 523664898 /nfs/dbraw/zinc/66/48/98/523664898.db2.gz RQZYBDUTYWNXAP-MRXNPFEDSA-N 0 0 290.363 1.824 3 0 CDAFRN C[C@@]12CC[C@@H](O)[C@]3(C)C4=CC(=O)OCC4=C[C@@H](OC1=O)[C@@H]23 ZINC000049112061 525913665 /nfs/dbraw/zinc/91/36/65/525913665.db2.gz GIKKNHSLWAXIMY-VWHJJCLCSA-N 0 0 290.315 1.119 1 0 CDAFRN CCNC(=O)[C@@H]1CCCN(c2nc(C)cc(C)n2)C1 ZINC000004967809 535392794 /nfs/dbraw/zinc/39/27/94/535392794.db2.gz MMIYATWWTXYHAZ-GFCCVEGCSA-N 0 0 262.357 1.446 3 0 CDAFRN COC(=O)/C=C\c1c(C(=O)OC)nc2occc2c1OC ZINC000095910776 560058390 /nfs/dbraw/zinc/05/83/90/560058390.db2.gz HODFEXOSNGLWSD-PLNGDYQASA-N 0 0 291.259 1.809 1 0 biogenic,in-vitro CDAFRN CC(C)[C@@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388852 574418434 /nfs/dbraw/zinc/41/84/34/574418434.db2.gz SYZHEJXNYXFPNI-GFCCVEGCSA-N 0 0 264.325 1.614 1 0 endogenous,in-vitro CDAFRN CCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn21 ZINC000095578577 185011573 /nfs/dbraw/zinc/01/15/73/185011573.db2.gz NXZGHFILRFRPJK-UHFFFAOYSA-N 0 0 283.295 1.703 1 0 CDAFRN COC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1 ZINC000081142685 342449906 /nfs/dbraw/zinc/44/99/06/342449906.db2.gz WMMVEDOIABNNSH-UHFFFAOYSA-N 0 0 287.197 1.953 2 0 CDAFRN Cc1nc2ncn(N)c(N)c-2c1Cc1ccccc1 ZINC000102954499 185801122 /nfs/dbraw/zinc/80/11/22/185801122.db2.gz BZRHCLLYLRMCDK-UHFFFAOYSA-N 0 0 253.309 1.457 1 0 CDAFRN CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@H]1N2C ZINC000005141658 170070543 /nfs/dbraw/zinc/07/05/43/170070543.db2.gz LXTKNVLLWOLCOV-OCCSQVGLSA-N 0 0 262.309 1.859 1 0 CDAFRN CC(=O)Nc1cc2c(s1)CC[C@H]1CC(=O)NN=C21 ZINC000005663448 170125505 /nfs/dbraw/zinc/12/55/05/170125505.db2.gz KMBRBFWWPWTKCU-ZETCQYMHSA-N 0 0 263.322 1.493 1 0 CDAFRN CN1c2cccnc2Nc2ccccc2S1(=O)=O ZINC000005852338 170147038 /nfs/dbraw/zinc/14/70/38/170147038.db2.gz UMDUUPVSASAJAI-UHFFFAOYSA-N 0 0 261.306 1.964 1 0 CDAFRN Cc1nn(C)c2c1nc(-c1ccc(Cl)cc1N)[nH]c2=O ZINC000013491870 170556090 /nfs/dbraw/zinc/55/60/90/170556090.db2.gz WCYQERUNPFJALR-UHFFFAOYSA-N 0 0 289.726 1.868 1 0 CDAFRN CNC(=O)c1ccc2c(c1)Oc1cccnc1S2(=O)=O ZINC000013606061 170568950 /nfs/dbraw/zinc/56/89/50/170568950.db2.gz MZTXYPVQTPHGCG-UHFFFAOYSA-N 0 0 290.300 1.380 1 0 CDAFRN O=S1(=O)CCOCCCN1Cc1cccc(F)c1 ZINC000015933991 170682700 /nfs/dbraw/zinc/68/27/00/170682700.db2.gz ATKFGXRCJAZHGD-UHFFFAOYSA-N 0 0 273.329 1.378 3 0 CDAFRN O=C1NC(=O)[C@H](Cc2cccc(Br)c2)N1 ZINC000027524448 171519295 /nfs/dbraw/zinc/51/92/95/171519295.db2.gz ZMKFSRFSNZMERI-QMMMGPOBSA-N 0 0 269.098 1.200 1 0 CDAFRN Cn1c2ccccc2nc(COc2cccnc2)c1=O ZINC000027654862 171527445 /nfs/dbraw/zinc/52/74/45/171527445.db2.gz NBRWEFBDAONIEN-UHFFFAOYSA-N 0 0 267.288 1.908 1 0 CDAFRN CC[C@@H]1C(=O)N2C=CS[C@H]2N(CC2CC2)C1=O ZINC000028768556 171574259 /nfs/dbraw/zinc/57/42/59/171574259.db2.gz JOQQPNWWEIHXKP-BXKDBHETSA-N 0 0 252.339 1.595 1 0 CDAFRN CC(C)C(=O)Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1 ZINC000028970851 171582506 /nfs/dbraw/zinc/58/25/06/171582506.db2.gz LAFWANUVLCKSMT-UHFFFAOYSA-N 0 0 299.334 1.352 1 0 CDAFRN CCCC(=O)NCCn1ccc2ccc(OC)nc21 ZINC000071329241 176123988 /nfs/dbraw/zinc/12/39/88/176123988.db2.gz SRFKFUXRQNAXPP-UHFFFAOYSA-N 0 0 261.325 1.961 1 0 CDAFRN O=C1C[C@@]2(CO1)CSC(=S)N2c1ccccc1O ZINC000071334523 176126581 /nfs/dbraw/zinc/12/65/81/176126581.db2.gz GKPVKUPTUISFOJ-GFCCVEGCSA-N 0 0 281.358 1.916 1 0 CDAFRN CC(C)(C)NC(=O)[C@]1(C)CCC(=O)N1CC(F)(F)F ZINC000072104222 176316096 /nfs/dbraw/zinc/31/60/96/176316096.db2.gz JGPLWZHASSLURS-NSHDSACASA-N 0 0 280.290 1.845 3 0 CDAFRN C[C@H]1C[C@@H](O)C[C@H]2C(=O)c3occ(CO)c3[C@@H](O)[C@@]21C ZINC000072108655 176317034 /nfs/dbraw/zinc/31/70/34/176317034.db2.gz LVMASFUXMANZSS-HTJAIIGDSA-N 0 0 280.320 1.415 1 0 CDAFRN O[C@@H]1[C@@H](O)CCO[C@H]1Oc1ccc2ccccc2c1 ZINC000072111277 176317669 /nfs/dbraw/zinc/31/76/69/176317669.db2.gz LRVGYSBYRVGYHB-ZNMIVQPWSA-N 0 0 260.289 1.687 1 0 CDAFRN O=c1[nH]ncn1-c1nc(-c2ccsc2)cs1 ZINC000073168447 176458332 /nfs/dbraw/zinc/45/83/32/176458332.db2.gz OKDUUURGDKGLSY-UHFFFAOYSA-N 0 0 250.308 1.746 1 0 CDAFRN COc1c2c(c3oc(=O)ccc3c1OC)OCO2 ZINC000014725630 560225152 /nfs/dbraw/zinc/22/51/52/560225152.db2.gz XMGUZQZZMQBVFF-UHFFFAOYSA-N 0 0 250.206 1.539 1 0 biogenic,in-vitro CDAFRN COC(=O)c1cn(-c2cc(Cl)c(OC)cc2OC)nn1 ZINC000585144091 342173608 /nfs/dbraw/zinc/17/36/08/342173608.db2.gz BGYGKGOVUFBABZ-UHFFFAOYSA-N 0 0 297.698 1.725 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RDEXYLMKOBDZDV-AWEZNQCLSA-N 0 0 295.342 1.970 1 0 CDAFRN O=S1(=O)NCCN1Cc1ccc(OC(F)(F)F)cc1 ZINC000072123509 176320100 /nfs/dbraw/zinc/32/01/00/176320100.db2.gz YIXLDGAZILCIPJ-UHFFFAOYSA-N 0 0 296.270 1.235 1 0 CDAFRN CCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O ZINC000072174740 176333626 /nfs/dbraw/zinc/33/36/26/176333626.db2.gz BYJZENRFJFDOMM-CYBMUJFWSA-N 0 0 288.303 1.453 1 0 CDAFRN C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)C[C@H](O)[C@H](C)[C@H]21 ZINC000095619428 571798414 /nfs/dbraw/zinc/79/84/14/571798414.db2.gz GAPZIAIPNAGPQZ-UIUPBXLSSA-N 0 0 268.353 1.342 1 0 endogenous,in-man CDAFRN CCCN1CCO[C@@H]2c3cc(O)ccc3[S@@](=O)C[C@H]21 ZINC000013809442 581094313 /nfs/dbraw/zinc/09/43/13/581094313.db2.gz LMWAUEIFLCRUHZ-BBEGDGIKSA-N 0 0 281.377 1.665 1 0 CDAFRN O=C(NCC(F)(F)F)[C@@H](c1cccnc1)N1CCCC1 ZINC000095365969 795879131 /nfs/dbraw/zinc/87/91/31/795879131.db2.gz YAUPSSPQWHMFND-LLVKDONJSA-N 0 0 287.285 1.897 1 0 CDAFRN COC(=O)c1cn(-c2ccc(OC)c(F)c2)nn1 ZINC000585143570 342220342 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Cn1c2[nH]c(C=Cc3ccccc3)nc2c(=O)n(C)c1=O ZINC000005613131 282607399 /nfs/dbraw/zinc/60/73/99/282607399.db2.gz BTFAUMMRKLKUJP-CMDGGOBGSA-N 0 0 282.303 1.131 1 0 CDAFRN CC(=O)c1cc(Nc2cc(C)n(C)c(=N)n2)cc(C(C)=O)c1 ZINC000000006768 169504861 /nfs/dbraw/zinc/50/48/61/169504861.db2.gz ZXIPHGZDAXPXBX-UHFFFAOYSA-O 0 0 299.354 1.946 1 0 CDAFRN CC(=O)CCN1C(=O)N[C@]2(CCCc3ccccc32)C1=O ZINC000005220221 170077066 /nfs/dbraw/zinc/07/70/66/170077066.db2.gz CKWUCVCVFDLHFA-INIZCTEOSA-N 0 0 286.331 1.749 3 0 CDAFRN COc1cc(OC)cc(-c2nc3nc(N)nc(N)c3[nH]2)c1 ZINC000005888617 170150200 /nfs/dbraw/zinc/15/02/00/170150200.db2.gz CFTYJGDHKCKXBN-UHFFFAOYSA-N 0 0 286.295 1.202 1 0 in-vivo CDAFRN COC(=O)CCc1c(=O)[nH]c(C)c2cc3c(cc21)OCO3 ZINC000011686201 170432575 /nfs/dbraw/zinc/43/25/75/170432575.db2.gz JOFXKLWPAOUSED-UHFFFAOYSA-N 0 0 289.287 1.671 1 0 CDAFRN O=c1[nH]c2ncc(C(F)(F)F)c(Cl)c2[nH]c1=O ZINC000026665578 171495357 /nfs/dbraw/zinc/49/53/57/171495357.db2.gz OOLIKXCCPHUITJ-UHFFFAOYSA-N 0 0 265.578 1.696 1 0 CDAFRN CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1CNC(C)=O ZINC000026980209 171505076 /nfs/dbraw/zinc/50/50/76/171505076.db2.gz MAVOTMZDFYXNAJ-NVXWUHKLSA-N 0 0 288.391 1.949 1 0 CDAFRN CC(C)(C)Nc1c(=O)c(=O)c1NCc1ccccc1F ZINC000028229539 171552395 /nfs/dbraw/zinc/55/23/95/171552395.db2.gz YYGOECSOOPMDRD-WHYMJUELSA-N 0 0 276.311 1.913 1 0 CDAFRN CCn1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O ZINC000038143445 174134161 /nfs/dbraw/zinc/13/41/61/174134161.db2.gz QAXCSHFZLZISLD-UHFFFAOYSA-N 0 0 299.359 1.376 1 0 CDAFRN Nc1nc(C(=O)NCc2ccco2)cc(-c2ccco2)n1 ZINC000042920311 174916788 /nfs/dbraw/zinc/91/67/88/174916788.db2.gz HZOFOCBNKICMLZ-UHFFFAOYSA-N 0 0 284.275 1.842 1 0 CDAFRN O=S1(=O)N=C(NC2CCC2)Nc2c(Cl)cccc21 ZINC000045289604 175354224 /nfs/dbraw/zinc/35/42/24/175354224.db2.gz YJWMFUTUCRJSES-UHFFFAOYSA-N 0 0 285.756 1.952 1 0 CDAFRN S=c1nc2c3cnn(-c4ccccc4)c3ncn2[nH]1 ZINC000045298436 175354509 /nfs/dbraw/zinc/35/45/09/175354509.db2.gz YEFXMQHFSBLHAD-UHFFFAOYSA-N 0 0 268.305 1.752 1 0 CDAFRN CNC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000045316964 175358055 /nfs/dbraw/zinc/35/80/55/175358055.db2.gz MGBRLLDPLOZVGB-GFCCVEGCSA-N 0 0 275.308 1.069 1 0 CDAFRN O=CN1C[C@@H]2CCC[N@H+]3CCC[C@H]([C@H]1CCCC(=O)[O-])[C@H]23 ZINC000072113264 176318050 /nfs/dbraw/zinc/31/80/50/176318050.db2.gz GIEONNRZWXNNAF-NHIYQJMISA-N 0 0 294.395 1.573 1 0 CDAFRN O=C1c2cc3ncn(C4CC4)c(=O)c3cc2O[C@H]2CCCN12 ZINC000072124343 176320570 /nfs/dbraw/zinc/32/05/70/176320570.db2.gz BGUFCPIXLBDMHB-AWEZNQCLSA-N 0 0 297.314 1.686 1 0 CDAFRN COC(=O)/C=C(C)/C=C/[C@]1(O)[C@]2(C)CO[C@@]1(C)C[C@@H](O)C2 ZINC000013480187 571702367 /nfs/dbraw/zinc/70/23/67/571702367.db2.gz QNMHUZMKLBWTQM-JHSIJENOSA-N 0 0 296.363 1.343 1 0 endogenous,in-man CDAFRN CN1C(=O)[C@H](O)[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@H]1O ZINC000015053515 574413723 /nfs/dbraw/zinc/41/37/23/574413723.db2.gz FTFQYXRXXIHIHC-QBPKDAKJSA-N 0 0 297.354 1.705 1 0 endogenous,in-man CDAFRN CC1=C2[C@@H](C[C@]3(C)O[C@@H]3CC[C@@]3(C)O[C@@H]3[C@@H]2O)OC1=O 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175353662 /nfs/dbraw/zinc/35/36/62/175353662.db2.gz ORCBKJJWJJCLTG-LBPRGKRZSA-N 0 0 259.309 1.391 1 0 CDAFRN O=c1[nH]c2ccccc2n(Cn2cnc3ccccc32)c1=O ZINC000045339442 175361093 /nfs/dbraw/zinc/36/10/93/175361093.db2.gz BCKRWXZGQMIIJK-UHFFFAOYSA-N 0 0 292.298 1.545 1 0 CDAFRN COc1cccc([C@H]2c3c[nH]nc3N=C3COC(=O)C32)c1O ZINC000071296129 176112038 /nfs/dbraw/zinc/11/20/38/176112038.db2.gz HPIOXCOZKNNFOI-NSHDSACASA-N 0 0 299.286 1.492 1 0 CDAFRN O=S(=O)(CC1=NCCO1)c1n[nH]cc1-c1ccccc1 ZINC000072114351 176318426 /nfs/dbraw/zinc/31/84/26/176318426.db2.gz OILJXHHNFIFMOC-UHFFFAOYSA-N 0 0 291.332 1.279 1 0 CDAFRN CCc1cc2c(C3=NNC(=O)C[C@@H]3C)ccc(OC)n2n1 ZINC000072316826 176368604 /nfs/dbraw/zinc/36/86/04/176368604.db2.gz AANQKBYLNYXITN-VIFPVBQESA-N 0 0 286.335 1.765 1 0 CDAFRN CCOC(=O)[C@@]1(C)CCN1C(=O)c1ccc(Cl)nc1 ZINC000061907095 521177462 /nfs/dbraw/zinc/17/74/62/521177462.db2.gz ZEPYNUFWOFVXSA-CYBMUJFWSA-N 0 0 282.727 1.903 3 0 CDAFRN CC1=CC[C@@]2(O)[C@H]1[C@@H]1OC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)O 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CCOC(=O)/C=C1\c2ccccc2N(C(=O)OC)C1=O ZINC000169328893 188658820 /nfs/dbraw/zinc/65/88/20/188658820.db2.gz HLVFQJQDNQRVBD-CSKARUKUSA-N 0 0 275.260 1.746 1 0 CDAFRN c1n[nH]cc1-c1cnc2ncc(-c3cn[nH]c3)cn12 ZINC000053298395 581091131 /nfs/dbraw/zinc/09/11/31/581091131.db2.gz IWEUEANCBZFPCW-UHFFFAOYSA-N 0 0 251.253 1.510 1 0 CDAFRN CCN1c2ncccc2N(C)S(=O)(=O)c2cccnc21 ZINC000005842417 170146379 /nfs/dbraw/zinc/14/63/79/170146379.db2.gz WYTQGZNCPCIJJJ-UHFFFAOYSA-N 0 0 290.348 1.773 1 0 CDAFRN CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1nccn1C ZINC000005886542 170150488 /nfs/dbraw/zinc/15/04/88/170150488.db2.gz NZPLRVLXKFSQDS-UHFFFAOYSA-N 0 0 274.368 1.636 1 0 CDAFRN COC(=O)N1CC=C[C@@]1(C)C(=O)NCc1ccc(C)o1 ZINC000007992758 170312848 /nfs/dbraw/zinc/31/28/48/170312848.db2.gz YFRPLMBESQOHKS-AWEZNQCLSA-N 0 0 278.308 1.601 1 0 CDAFRN O=C(NCc1cccnc1)c1nnc(-c2cccnc2)o1 ZINC000009561262 170381164 /nfs/dbraw/zinc/38/11/64/170381164.db2.gz UZBAAYAQIVOSPO-UHFFFAOYSA-N 0 0 281.275 1.457 1 0 CDAFRN C/C=C\[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@H](CC(C)C)NC(C)=O ZINC000013645231 170572634 /nfs/dbraw/zinc/57/26/34/170572634.db2.gz NDSRVEVPEHGDQY-FWIHLOJWSA-N 0 0 282.384 1.545 1 0 CDAFRN Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(Cl)c12 ZINC000013809449 170596796 /nfs/dbraw/zinc/59/67/96/170596796.db2.gz YAUWOWGTLIYWRN-WOUKDFQISA-N 0 0 283.715 1.032 1 0 CDAFRN O=C(c1ncoc1-c1cccs1)N1CCOCC1 ZINC000021641673 171317876 /nfs/dbraw/zinc/31/78/76/171317876.db2.gz AUNNJAKSMJGCDS-UHFFFAOYSA-N 0 0 264.306 1.876 1 0 CDAFRN C=Cc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 ZINC000026575628 171492764 /nfs/dbraw/zinc/49/27/64/171492764.db2.gz KGTTWGJGZYYXRY-ZDUSSCGKSA-N 0 0 260.293 1.791 1 0 CDAFRN O=[N+]([O-])C=C1NC[C@H]2CCC[C@@H]2N1Cc1cccnc1 ZINC000035079176 171965295 /nfs/dbraw/zinc/96/52/95/171965295.db2.gz YMYFFETWWJGKQP-BEFZUUHMSA-N 0 0 274.324 1.731 1 0 CDAFRN COc1cc2cc(C[C@@H](C)O)c(=O)oc2c(OC)c1 ZINC000045351220 175361620 /nfs/dbraw/zinc/36/16/20/175361620.db2.gz PLDKULNDBSIKSW-MRVPVSSYSA-N 0 0 264.277 1.734 1 0 CDAFRN COc1ccc2c(c1)NC(=O)Cc1cnc3ncnn3c1-2 ZINC000045356768 175362107 /nfs/dbraw/zinc/36/21/07/175362107.db2.gz RQBYJKUVCSEATB-UHFFFAOYSA-N 0 0 281.275 1.295 1 0 CDAFRN COc1ccc(-c2nc3ncccc3c(=O)[nH]2)cc1 ZINC000061966027 175659301 /nfs/dbraw/zinc/65/93/01/175659301.db2.gz ADZQXJOJGTXZFS-UHFFFAOYSA-N 0 0 253.261 1.994 2 0 CDAFRN COc1ccc(-c2cc3c(c(N)nn3C)c(=O)[nH]2)cc1 ZINC000072106290 176316654 /nfs/dbraw/zinc/31/66/54/176316654.db2.gz OJSNHNQICMCWBP-UHFFFAOYSA-N 0 0 270.292 1.519 1 0 CDAFRN O[C@@H]1CO[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@H]1F ZINC000072108946 176316838 /nfs/dbraw/zinc/31/68/38/176316838.db2.gz RKUIRHGFTXHWQL-BARDWOONSA-N 0 0 278.279 1.635 1 0 CDAFRN C[N@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@H]2C(=O)[O-] ZINC000000900444 560179538 /nfs/dbraw/zinc/17/95/38/560179538.db2.gz GVGYEFKIHJTNQZ-DGAVXFQQSA-N 0 0 289.331 1.779 1 0 biogenic,in-vitro CDAFRN CC(NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388436 574418307 /nfs/dbraw/zinc/41/83/07/574418307.db2.gz JOAZMOURQISTFL-LLVKDONJSA-N 0 0 275.308 1.459 1 0 endogenous,in-vitro CDAFRN CO[C@@H]1C(=O)c2c3ccccc3oc2[C@H](O)[C@@H]1OC ZINC000095563103 185009729 /nfs/dbraw/zinc/00/97/29/185009729.db2.gz SWZHEXQWHYRGEY-YUTCNCBUSA-N 0 0 262.261 1.693 1 0 CDAFRN COc1c(C[C@H](O)C(C)(C)O)cc2ccc(=O)oc2c1O ZINC000103261361 185822539 /nfs/dbraw/zinc/82/25/39/185822539.db2.gz IZWHPOQIAQVTPR-JTQLQIEISA-N 0 0 294.303 1.182 1 0 CDAFRN COc1ccc2c(c1)C(OC(C)C)=C(C(N)=O)S2=O ZINC000000006045 169505211 /nfs/dbraw/zinc/50/52/11/169505211.db2.gz VCBBOEAKKOXRTJ-UHFFFAOYSA-N 0 0 281.333 1.395 1 0 CDAFRN Cc1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)o1 ZINC000000417248 169635181 /nfs/dbraw/zinc/63/51/81/169635181.db2.gz GMSBOLABIKNIRE-UHFFFAOYSA-N 0 0 275.312 1.254 3 0 CDAFRN COCC(=O)N(C)c1nnc(-c2ccccn2)s1 ZINC000001348841 169695612 /nfs/dbraw/zinc/69/56/12/169695612.db2.gz HKWIHROBVWKWMR-UHFFFAOYSA-N 0 0 264.310 1.209 3 0 CDAFRN Nc1nc2c(ncn2[C@H]2CC[C@H](CO)C2)c(Cl)n1 ZINC000001612897 169725094 /nfs/dbraw/zinc/72/50/94/169725094.db2.gz DOKOPGLGDNHBAS-BQBZGAKWSA-N 0 0 267.720 1.395 1 0 CDAFRN O=C1[C@H]2[C@@H](C(=O)N1c1nccs1)[C@@H]1C=C[C@H]2CC1 ZINC000002972249 169846488 /nfs/dbraw/zinc/84/64/88/169846488.db2.gz AMVFGSQRSDNNNF-FIRGSJFUSA-N 0 0 260.318 1.845 1 0 CDAFRN CCCCC(=O)Nc1nnc(C2=COCCO2)o1 ZINC000004107211 169932764 /nfs/dbraw/zinc/93/27/64/169932764.db2.gz TXXFLYZMXYZRBR-UHFFFAOYSA-N 0 0 253.258 1.544 3 0 CDAFRN CC[C@@H](c1ccc(N(C)C)cc1)[C@H]1NC(=S)NC1=O ZINC000005499958 170104919 /nfs/dbraw/zinc/10/49/19/170104919.db2.gz HYQPBFIAYWLAFH-NWDGAFQWSA-N 0 0 277.393 1.619 1 0 CDAFRN Cn1ncc2c3nc(Cc4ccccc4)nn3cnc21 ZINC000006810128 170245857 /nfs/dbraw/zinc/24/58/57/170245857.db2.gz ZVLFHWJABTYJFT-UHFFFAOYSA-N 0 0 264.292 1.602 1 0 CDAFRN CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)OC ZINC000007992825 170312719 /nfs/dbraw/zinc/31/27/19/170312719.db2.gz VDAPYEILPMMPSO-WBMJQRKESA-N 0 0 288.347 1.741 3 0 CDAFRN CC(=O)Oc1cc2ccc(=O)oc2cc1OC(C)=O ZINC000013481575 170555048 /nfs/dbraw/zinc/55/50/48/170555048.db2.gz JPHZGTWMPATBDI-UHFFFAOYSA-N 0 0 262.217 1.644 1 0 CDAFRN [O-][n+]1onc(-c2ccccc2)c1CN1CCSCC1 ZINC000039044770 174161866 /nfs/dbraw/zinc/16/18/66/174161866.db2.gz DOUCJTPKYLAZJM-UHFFFAOYSA-N 0 0 277.349 1.524 1 0 CDAFRN CNC(=O)c1ccc(CSC(=S)N(C)C)cn1 ZINC000039475111 174168454 /nfs/dbraw/zinc/16/84/54/174168454.db2.gz MAYZLAJYBZUGSM-UHFFFAOYSA-N 0 0 269.395 1.521 1 0 CDAFRN Fc1ccccc1[C@H]1Cc2[nH]nc(-c3nn[nH]n3)c2C1 ZINC000040379138 174250008 /nfs/dbraw/zinc/25/00/08/174250008.db2.gz GQGQIMIOFUHYBL-SSDOTTSWSA-N 0 0 270.271 1.611 1 0 CDAFRN Cc1nonc1CN1CCC(Cc2c[nH]cn2)CC1 ZINC000040393462 174252308 /nfs/dbraw/zinc/25/23/08/174252308.db2.gz GVHJZEUCEOGOAP-UHFFFAOYSA-N 0 0 261.329 1.556 1 0 CDAFRN CC[C@H](CO)NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2 ZINC000040412369 174254474 /nfs/dbraw/zinc/25/44/74/174254474.db2.gz FPPFMMSFKQYPSW-ORQLPXSXSA-N 0 0 289.331 1.872 1 0 CDAFRN COc1cc2cc([C@H](O)[C@H](C)O)c(=O)oc2c(OC)c1 ZINC000045350165 175361711 /nfs/dbraw/zinc/36/17/11/175361711.db2.gz PXWYQHRGBXUBIF-JVXZTZIISA-N 0 0 280.276 1.224 1 0 CDAFRN COC(=O)[C@]12C/C=C/Cc3ccccc3[C@@H]1CNC2=O ZINC000071297212 176112053 /nfs/dbraw/zinc/11/20/53/176112053.db2.gz XSDOEKLOHAMFIM-KJJZUGDZSA-N 0 0 271.316 1.562 1 0 CDAFRN CCOC(=O)[C@]12C(=CCOC1=O)CO[C@H]2c1ccco1 ZINC000071335117 176126970 /nfs/dbraw/zinc/12/69/70/176126970.db2.gz GIQMMFOUVPDFHL-SMDDNHRTSA-N 0 0 278.260 1.384 1 0 CDAFRN O=C([O-])[C@@H]1C[C@H](Oc2ccc(OC(F)(F)F)cc2)C[NH2+]1 ZINC000071340383 176130172 /nfs/dbraw/zinc/13/01/72/176130172.db2.gz QPEDRYJXPUHPDS-UWVGGRQHSA-N 0 0 291.225 1.779 1 0 CDAFRN COc1cccc(-c2cc3c(c(N)nn3C)c(=O)[nH]2)c1 ZINC000072113835 176318473 /nfs/dbraw/zinc/31/84/73/176318473.db2.gz GSXGYAYBECTOHO-UHFFFAOYSA-N 0 0 270.292 1.519 1 0 CDAFRN O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1C[C@@H]1CCCO1)C31CC1 ZINC000013153714 304709715 /nfs/dbraw/zinc/70/97/15/304709715.db2.gz JQAZZMUXHXVHGG-IEECTRCBSA-N 0 0 273.332 1.363 1 0 CDAFRN CC(=O)CC[C@@H]1N(C=O)CC[C@@]12C(=O)Nc1ccccc12 ZINC000095914994 560055240 /nfs/dbraw/zinc/05/52/40/560055240.db2.gz OUUARDJMYAJJTN-HOCLYGCPSA-N 0 0 286.331 1.476 1 0 biogenic,in-vitro CDAFRN COc1cc(COC(C)=O)cc(OC)c1OC(C)=O ZINC000014488760 560221777 /nfs/dbraw/zinc/22/17/77/560221777.db2.gz SLUHIPBDKNKIQI-UHFFFAOYSA-N 0 0 268.265 1.692 1 0 in-vitro CDAFRN C[C@]1([C@]2(C)C=C[C@](C)(O)CC2)C[C@@H](O)C=C1CO ZINC000014768812 574413662 /nfs/dbraw/zinc/41/36/62/574413662.db2.gz CMCSZZOVEJFBEY-XGUBFFRZSA-N 0 0 252.354 1.783 1 0 endogenous,in-man CDAFRN Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccnnc1 ZINC000013826187 581093082 /nfs/dbraw/zinc/09/30/82/581093082.db2.gz OJMGRQBFCCRQMF-UHFFFAOYSA-N 0 0 285.332 1.755 1 0 CDAFRN CCOC(=O)c1cn(CC(=O)c2cccc(OC)c2)nn1 ZINC000585144089 342173549 /nfs/dbraw/zinc/17/35/49/342173549.db2.gz BFCUSWJYYBDHAI-UHFFFAOYSA-N 0 0 289.291 1.346 2 0 CDAFRN CCCN1CC(C(=O)OCC)=C(NC2CCCCC2)C1=O ZINC000084706530 178918167 /nfs/dbraw/zinc/91/81/67/178918167.db2.gz 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/nfs/dbraw/zinc/13/80/71/174138071.db2.gz BEQHCPMFBSSJLM-CQSZACIVSA-N 0 0 299.374 1.433 1 0 CDAFRN O=C1c2cc(-c3ccccc3)nn2CCN1CCCO ZINC000071294858 176112282 /nfs/dbraw/zinc/11/22/82/176112282.db2.gz KARKBIOABWDMMX-UHFFFAOYSA-N 0 0 271.320 1.388 1 0 CDAFRN NC(=O)c1ccsc1NC(=O)Cc1cccnc1 ZINC000071317268 176122229 /nfs/dbraw/zinc/12/22/29/176122229.db2.gz XXWMVZBJDGFKID-UHFFFAOYSA-N 0 0 261.306 1.423 1 0 CDAFRN CCOC(=O)[C@@]12C(=CCOC1=O)CO[C@@H]2c1ccccn1 ZINC000071333452 176125987 /nfs/dbraw/zinc/12/59/87/176125987.db2.gz OBGYLJVVUSKUPC-DOMZBBRYSA-N 0 0 289.287 1.186 1 0 CDAFRN COc1ccc(C(=O)N2CC[C@@]2(C)C(=O)NC(C)C)cc1 ZINC000061897683 523660030 /nfs/dbraw/zinc/66/00/30/523660030.db2.gz RQZYBDUTYWNXAP-INIZCTEOSA-N 0 0 290.363 1.824 3 0 CDAFRN CN1C(=O)N(C)[C@@]2(CCOc3ccc(F)cc32)C1=O ZINC000049145720 523716277 /nfs/dbraw/zinc/71/62/77/523716277.db2.gz AQNKOJKMIGXZOU-CYBMUJFWSA-N 0 0 264.256 1.327 1 0 CDAFRN Cc1cc(=O)cc2c3c1[C@@H]1O[C@@H]4C[C@H](C2)[C@H]2C(=O)O[C@@H]4[C@@H]1[C@@H]32 ZINC000085507881 560074360 /nfs/dbraw/zinc/07/43/60/560074360.db2.gz SIYYRMLLGZZWLK-XFXYGFHASA-N 0 0 296.322 1.626 1 0 biogenic,in-vitro CDAFRN CN[C@]1(c2ccccc2Cl)CC[C@@H](O)CC1=O ZINC000095617659 571796084 /nfs/dbraw/zinc/79/60/84/571796084.db2.gz GJRAGJDIUMHOLU-RNCFNFMXSA-N 0 0 253.729 1.869 1 0 endogenous,world CDAFRN CC1(C)[C@H](O)CC[C@@]23[C@@H](O)O[C@@H]4OCC(=CC[C@H]21)[C@H]43 ZINC000100779646 571831729 /nfs/dbraw/zinc/83/17/29/571831729.db2.gz INMDHOFDLKYMSO-CSWWBCRBSA-N 0 0 266.337 1.421 1 0 endogenous,in-man CDAFRN [NH3+][C@H](Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)[O-] ZINC000069488338 574416335 /nfs/dbraw/zinc/41/63/35/574416335.db2.gz NEJBTASYEISMPS-LLVKDONJSA-N 0 0 278.308 1.170 1 0 endogenous,in-vitro CDAFRN C1CCN(c2nc3nnnc(N4CCCC4)c3s2)C1 ZINC000096909548 185128821 /nfs/dbraw/zinc/12/88/21/185128821.db2.gz LUDBLZSLWLKPSM-UHFFFAOYSA-N 0 0 276.369 1.682 1 0 CDAFRN CCCN(CCCC[S@](C)=O)C(=O)[S@@](=O)CC ZINC000096931483 185131885 /nfs/dbraw/zinc/13/18/85/185131885.db2.gz MMKSECBPOZRSOK-IAGOWNOFSA-N 0 0 281.443 1.746 1 0 CDAFRN C[C@H]1CCCC[C@H]1Oc1ncc(C(N)=O)c(N)n1 ZINC000084672287 178912554 /nfs/dbraw/zinc/91/25/54/178912554.db2.gz WVJRMYNSSBXBBH-IONNQARKSA-N 0 0 250.302 1.115 1 0 CDAFRN N=C1NC(=O)/C(=C2/C(=O)Nc3cc(Cl)ccc32)S1 ZINC000103119380 185808330 /nfs/dbraw/zinc/80/83/30/185808330.db2.gz KOIJPGJHONLNFI-FPLPWBNLSA-N 0 0 279.708 1.801 1 0 CDAFRN CC(C)[C@H](O)C(=O)N[C@H]1[C@@H](O)[C@]2(C)CC[C@H]1C2(C)C ZINC000103285694 185826710 /nfs/dbraw/zinc/82/67/10/185826710.db2.gz MVSDQRLSDWOYPE-OVKLUEDNSA-N 0 0 269.385 1.305 1 0 CDAFRN CC(C)[NH+]1CCN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)CC1 ZINC000059050732 348878407 /nfs/dbraw/zinc/87/84/07/348878407.db2.gz OEJPPFBXSAOLTO-ZIAGYGMSSA-N 0 0 276.384 1.076 1 0 CDAFRN Cc1nc2cccc(F)c2c(=O)n1[C@H]1CCCCNC1=O ZINC000001638776 169731033 /nfs/dbraw/zinc/73/10/33/169731033.db2.gz DTURRAGYOGBRAU-LBPRGKRZSA-N 0 0 289.310 1.685 1 0 CDAFRN CCOC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 ZINC000006403802 170198701 /nfs/dbraw/zinc/19/87/01/170198701.db2.gz UIZFETTXADXHMI-UHFFFAOYSA-N 0 0 292.682 1.346 1 0 CDAFRN CCc1c(=O)[nH]c(=O)n([C@H](C)OC)c1Cc1ccccc1 ZINC000006425275 170200668 /nfs/dbraw/zinc/20/06/68/170200668.db2.gz SGEIAWYTVGIVGT-NSHDSACASA-N 0 0 288.347 1.855 1 0 CDAFRN O=C(NCc1ccc(Cl)cc1)c1nccnc1CO ZINC000006737390 170236469 /nfs/dbraw/zinc/23/64/69/170236469.db2.gz PUFAPDCRUGXOIV-UHFFFAOYSA-N 0 0 277.711 1.552 3 0 CDAFRN CCc1nn([C@@H](C)C(=O)NC)c(=O)c2cc3occc3n21 ZINC000006807398 170245448 /nfs/dbraw/zinc/24/54/48/170245448.db2.gz FHXXPJMLJPDMRP-QMMMGPOBSA-N 0 0 288.307 1.112 1 0 CDAFRN CCNC1=NS(=O)(=O)c2sc(Cl)cc2N1 ZINC000013491156 170555919 /nfs/dbraw/zinc/55/59/19/170555919.db2.gz SBUIZGZTOJNGDO-UHFFFAOYSA-N 0 0 265.747 1.481 1 0 CDAFRN C[C@@H](O)[C@H]1CNC(=S)N1CCc1cccc(F)c1 ZINC000015952320 170683581 /nfs/dbraw/zinc/68/35/81/170683581.db2.gz KGWLQOXEMAYEJD-BXKDBHETSA-N 0 0 268.357 1.719 3 0 CDAFRN CC(C)NC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO ZINC000021783342 171322573 /nfs/dbraw/zinc/32/25/73/171322573.db2.gz JSBCCCPXNUOXAI-UHFFFAOYSA-N 0 0 294.742 1.551 1 0 CDAFRN CN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@H]1[C@@H](O)c1ccccc1 ZINC000034045498 171829717 /nfs/dbraw/zinc/82/97/17/171829717.db2.gz WGYGSZOQGYRGIP-QZWWFDLISA-N 0 0 297.354 1.705 1 0 biogenic,in-vitro CDAFRN CC(C)CCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 ZINC000034603946 171845286 /nfs/dbraw/zinc/84/52/86/171845286.db2.gz XDLZEYWTUFKVLJ-UHFFFAOYSA-N 0 0 250.254 1.171 1 0 CDAFRN CCOC(=O)C[C@](O)(c1ccc[nH]1)C(F)(F)F ZINC000040405437 174254338 /nfs/dbraw/zinc/25/43/38/174254338.db2.gz MLWNIZLFGXOZEU-VIFPVBQESA-N 0 0 251.204 1.718 1 0 CDAFRN O=C(CO)Nc1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000040413202 174255252 /nfs/dbraw/zinc/25/52/52/174255252.db2.gz AETCAFMFNRCJNE-UHFFFAOYSA-N 0 0 251.673 1.661 1 0 CDAFRN CC(C)C[C@@H]1C(=O)NCC(=O)N1Cc1ccco1 ZINC000071296058 176112116 /nfs/dbraw/zinc/11/21/16/176112116.db2.gz NCVKKWLGYFWHOZ-LLVKDONJSA-N 0 0 250.298 1.153 1 0 CDAFRN OCCOCCN1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000072142040 176323450 /nfs/dbraw/zinc/32/34/50/176323450.db2.gz DNLPGCUFTOUFOD-AWEZNQCLSA-N 0 0 293.342 1.848 1 0 CDAFRN c1cnc(N2C[C@@H]3CC[N@@H+](Cc4ccncc4)C[C@H]3C2)nc1 ZINC000299842796 333187746 /nfs/dbraw/zinc/18/77/46/333187746.db2.gz ZGTUOQYKLXMVMB-HOTGVXAUSA-N 0 0 295.390 1.830 1 0 CDAFRN C[C@@]1(CO)CCC[C@@]2(C)[C@@H](CO)C(CO)=CC[C@@H]12 ZINC000015148006 571733039 /nfs/dbraw/zinc/73/30/39/571733039.db2.gz ZVTXMJUNGOWZRE-AJNGGQMLSA-N 0 0 254.370 1.722 1 0 endogenous,in-man CDAFRN CC1=C2C[C@@H]3C(C)=CC[C@H](O)[C@]3(C)C[C@@]2(O)OC1=O ZINC000013486730 574413306 /nfs/dbraw/zinc/41/33/06/574413306.db2.gz OHYLFUASNKOIGF-DZGBDDFRSA-N 0 0 264.321 1.676 1 0 endogenous,in-man CDAFRN CC(C)C(NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488374 574416361 /nfs/dbraw/zinc/41/63/61/574416361.db2.gz NOPDZHMGVOAAAH-NSHDSACASA-N 0 0 280.324 1.319 1 0 endogenous,in-vitro CDAFRN CC(C)N1C(=O)CC[C@H]1C(=O)NCc1ccco1 ZINC000000218317 792376664 /nfs/dbraw/zinc/37/66/64/792376664.db2.gz 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268.353 1.835 1 0 CDAFRN Cc1ccc(C=CC(=O)NN2CC(=O)NC2=O)cc1Cl ZINC000039199380 174165718 /nfs/dbraw/zinc/16/57/18/174165718.db2.gz XASGQYWGPZNYGK-SNAWJCMRSA-N 0 0 293.710 1.245 1 0 CDAFRN CS(=O)(=O)CCOc1nonc1-c1ccccc1 ZINC000040392471 174252189 /nfs/dbraw/zinc/25/21/89/174252189.db2.gz VCTLHBJINJCOSW-UHFFFAOYSA-N 0 0 268.294 1.160 1 0 CDAFRN O=S1(=O)N=C(NC2CCC2)Nc2cccc(Cl)c21 ZINC000045257946 175336907 /nfs/dbraw/zinc/33/69/07/175336907.db2.gz KVHWMIIZVMKCMG-UHFFFAOYSA-N 0 0 285.756 1.952 1 0 CDAFRN CONC(=O)c1cc(OC)cc(-c2ccccn2)n1 ZINC000072179615 176334711 /nfs/dbraw/zinc/33/47/11/176334711.db2.gz JYJANIYSNABJRT-UHFFFAOYSA-N 0 0 259.265 1.443 1 0 in-vitro CDAFRN O[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2 ZINC000247798773 518203631 /nfs/dbraw/zinc/20/36/31/518203631.db2.gz DRUQKRWRXOUEGS-WTTBSCSTSA-N 0 0 250.250 1.068 1 0 endogenous,in-man CDAFRN COc1cc([C@@H]2OC[C@H]3C(=O)OC[C@@H]23)cc(OC)c1O ZINC000033829920 560089008 /nfs/dbraw/zinc/08/90/08/560089008.db2.gz 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CC(C)(C)n1ccc(OCCN2CCOCC2)n1 ZINC000095555103 185008120 /nfs/dbraw/zinc/00/81/20/185008120.db2.gz LQVJTSGKMJUOLV-UHFFFAOYSA-N 0 0 253.346 1.349 1 0 CDAFRN CC(C)=C/C=C1\O[C@H]2C[C@](C)(O)CC(=O)[C@H]2[C@@]1(C)O ZINC000084596959 178901648 /nfs/dbraw/zinc/90/16/48/178901648.db2.gz LFPFTGGSPHEDLT-GMOHFYHHSA-N 0 0 266.337 1.716 1 0 CDAFRN O=C(NCc1ccncc1)C(=O)[C@H]1C(=O)Nc2ccccc21 ZINC000101557452 185745819 /nfs/dbraw/zinc/74/58/19/185745819.db2.gz XJAGVRVVBFAZQW-ZDUSSCGKSA-N 0 0 295.298 1.003 3 0 CDAFRN CC(=O)N1CC=C[C@@]1(CC(C)C)C(=O)NCC1CC1 ZINC000007992709 170312756 /nfs/dbraw/zinc/31/27/56/170312756.db2.gz HZDZEJZLJPALSX-OAHLLOKOSA-N 0 0 264.369 1.716 1 0 CDAFRN CCn1c2[nH]c(C3CCCC3)nc2c(=O)n(CC)c1=O ZINC000012405421 170485468 /nfs/dbraw/zinc/48/54/68/170485468.db2.gz ALAWEPCLEBECQL-UHFFFAOYSA-N 0 0 276.340 1.584 1 0 CDAFRN C(=C/c1ccccc1)\Cn1cc(C2=NCCO2)nn1 ZINC000028969305 171582607 /nfs/dbraw/zinc/58/26/07/171582607.db2.gz GAAIGFFCAWTRLA-QPJJXVBHSA-N 0 0 254.293 1.768 1 0 CDAFRN CC(=O)Nc1nc2c(ccn2COCCO)c(Cl)n1 ZINC000029316444 171593218 /nfs/dbraw/zinc/59/32/18/171593218.db2.gz MTMDKKSXIHLCAA-UHFFFAOYSA-N 0 0 284.703 1.010 1 0 CDAFRN O=C(NN1CCOCC1)Oc1ccc(Cl)cc1 ZINC000029414800 171598063 /nfs/dbraw/zinc/59/80/63/171598063.db2.gz CJKVBAQMCNYASH-UHFFFAOYSA-N 0 0 256.689 1.676 1 0 CDAFRN Cc1ccc(-c2[nH]c3c(c2O)n(C)c(=O)n(C)c3=O)cc1 ZINC000039212810 174166169 /nfs/dbraw/zinc/16/61/69/174166169.db2.gz OEJGMOSOPQXTQZ-UHFFFAOYSA-N 0 0 285.303 1.246 1 0 CDAFRN Cc1ccc(/C=C2\NC(=O)c3c2cc(C)[nH]c3=O)o1 ZINC000040862050 174425771 /nfs/dbraw/zinc/42/57/71/174425771.db2.gz LXIHRJAVQOOJDB-WDZFZDKYSA-N 0 0 256.261 1.826 1 0 CDAFRN CC(=O)NC1=NCC[C@H](c2cn(C)c3ccccc23)N1 ZINC000045299721 175354837 /nfs/dbraw/zinc/35/48/37/175354837.db2.gz VCUFDBIRNUBVLL-CYBMUJFWSA-N 0 0 270.336 1.705 1 0 CDAFRN CCc1cc2c(C3=NNC(=O)C[C@H]3C)ccc(OC)n2n1 ZINC000072316827 176368652 /nfs/dbraw/zinc/36/86/52/176368652.db2.gz AANQKBYLNYXITN-SECBINFHSA-N 0 0 286.335 1.765 1 0 CDAFRN O=c1nc(N2CCOCC2)oc2cc(F)ccc12 ZINC000064454489 527496451 /nfs/dbraw/zinc/49/64/51/527496451.db2.gz OUXLJQBJMSCADY-UHFFFAOYSA-N 0 0 250.229 1.164 1 0 CDAFRN CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@@]2(C)[C@@H](O)C[C@H]1O ZINC000015057680 571729489 /nfs/dbraw/zinc/72/94/89/571729489.db2.gz FTWSMHMWRDSQDU-KRPPABDHSA-N 0 0 266.337 1.406 1 0 endogenous,in-man CDAFRN C/C1=C/[C@@H]2OC(=O)[C@H](C)[C@H]2CC/C(CO)=C\C[C@H]1O ZINC000015058666 571729560 /nfs/dbraw/zinc/72/95/60/571729560.db2.gz KUERQAIAYCRGOB-YULDYNLKSA-N 0 0 266.337 1.574 1 0 endogenous,in-man CDAFRN CCn1c2cc(OC)ncc2nc1-c1nonc1N ZINC000014954277 581098193 /nfs/dbraw/zinc/09/81/93/581098193.db2.gz XIIWSNNMSSTCNO-UHFFFAOYSA-N 0 0 260.257 1.092 1 0 CDAFRN Cc1ncsc1[C@H](CO)n1nncc1-c1cccnc1 ZINC000095554919 185008637 /nfs/dbraw/zinc/00/86/37/185008637.db2.gz WLTPPLSRPKYAAN-LBPRGKRZSA-N 0 0 287.348 1.687 1 0 CDAFRN CN(CCO)S(=O)(=O)CCC(C)(C)N(Cl)Cl ZINC000096933042 185132178 /nfs/dbraw/zinc/13/21/78/185132178.db2.gz OLDAILRQGKQIFX-UHFFFAOYSA-N 0 0 293.216 1.019 1 0 CDAFRN CCOC(=O)c1ccc(-n2cc(C(=O)OC)nn2)cc1 ZINC000585143388 342220296 /nfs/dbraw/zinc/22/02/96/342220296.db2.gz IMOJDNYXRJUOAX-UHFFFAOYSA-N 0 0 275.264 1.231 2 0 CDAFRN Cc1cc(NC(=O)Cn2cc(-c3cccnc3)nn2)no1 ZINC000169326764 188658383 /nfs/dbraw/zinc/65/83/83/188658383.db2.gz OVPAFYICWYNFRW-UHFFFAOYSA-N 0 0 284.279 1.275 1 0 CDAFRN COc1ccc2c(c1)C(=O)N1CSC[C@H]1C(=O)S2 ZINC000001862220 169761391 /nfs/dbraw/zinc/76/13/91/169761391.db2.gz IXOLFYIKPJTWEF-VIFPVBQESA-N 0 0 281.358 1.843 1 0 CDAFRN O=C1NC(=S)N[C@H]1[C@@H](Cc1ccccc1)c1ccco1 ZINC000006575218 170214679 /nfs/dbraw/zinc/21/46/79/170214679.db2.gz GTSZNJCTZLYPHD-AAEUAGOBSA-N 0 0 286.356 1.979 1 0 CDAFRN O=S1(=O)[C@H]2C[C@@H]3CC[C@@]2(CN1Cc1ccccc1)O3 ZINC000013830635 170601856 /nfs/dbraw/zinc/60/18/56/170601856.db2.gz QYQIEZCUEMFBII-IHRRRGAJSA-N 0 0 279.361 1.522 1 0 CDAFRN CN1C(=O)[C@H](O)[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1 ZINC000014927463 170648752 /nfs/dbraw/zinc/64/87/52/170648752.db2.gz WGYGSZOQGYRGIP-WCXIOVBPSA-N 0 0 297.354 1.705 1 0 endogenous,in-man CDAFRN CN(C)c1ncc2c(n1)CCC[C@@H]2NC(=O)c1ccncc1 ZINC000015066400 170655581 /nfs/dbraw/zinc/65/55/81/170655581.db2.gz RXJPDIUFLFOYMG-ZDUSSCGKSA-N 0 0 297.362 1.745 1 0 CDAFRN CC(=O)N(C(C)=O)c1nc2ccccc2n2cnnc12 ZINC000026375502 171480477 /nfs/dbraw/zinc/48/04/77/171480477.db2.gz RMZSPVYHYHHOEK-UHFFFAOYSA-N 0 0 269.264 1.177 1 0 CDAFRN C=CC(=O)Oc1ccc([C@H]2[C@@H](OC)C(=O)N2SC)cc1 ZINC000028816425 171576208 /nfs/dbraw/zinc/57/62/08/171576208.db2.gz ZFJNNPLGAGNHMA-QWHCGFSZSA-N 0 0 293.344 1.954 1 0 CDAFRN CNC(=O)c1ccc2[nH]c3c(c2c1)[C@H](C)CNC3=O ZINC000028901832 171580441 /nfs/dbraw/zinc/58/04/41/171580441.db2.gz BRIQQINVZPOXJI-SSDOTTSWSA-N 0 0 257.293 1.374 1 0 CDAFRN CC1=C2[C@H](O)[C@H](C(C)C)CC[C@@]2(C)[C@H](O)C[C@H]1O ZINC000038418892 174141441 /nfs/dbraw/zinc/14/14/41/174141441.db2.gz OTHADBQYFUYGBF-PRSHDEELSA-N 0 0 254.370 1.862 1 0 CDAFRN CC(C)Cn1cc2c(ccc3nc(N)nc(N)c23)n1 ZINC000045194826 175326600 /nfs/dbraw/zinc/32/66/00/175326600.db2.gz SEUBJOAABJPVPY-UHFFFAOYSA-N 0 0 256.313 1.800 1 0 CDAFRN CCCNC1=NS(=O)(=O)c2c(Cl)cccc2N1 ZINC000045284605 175353534 /nfs/dbraw/zinc/35/35/34/175353534.db2.gz CYCHJMXRNUHFOM-UHFFFAOYSA-N 0 0 273.745 1.810 1 0 CDAFRN CCOC(=O)[C@]12C(=CCOC1=O)CO[C@@H]2c1ccccn1 ZINC000071333454 176126149 /nfs/dbraw/zinc/12/61/49/176126149.db2.gz OBGYLJVVUSKUPC-IUODEOHRSA-N 0 0 289.287 1.186 1 0 CDAFRN COc1cc2[nH]c3c(c(=O)c2cc1Cl)C[S@](=O)CC3 ZINC000072109067 176316893 /nfs/dbraw/zinc/31/68/93/176316893.db2.gz QVOUAKNWGOCGLA-IBGZPJMESA-N 0 0 297.763 1.995 1 0 CDAFRN COC(=O)c1ncnc2c1ncn2[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000072109799 176317404 /nfs/dbraw/zinc/31/74/04/176317404.db2.gz QQHOIGJMSDMXKG-IVZWLZJFSA-N 0 0 272.308 1.974 1 0 CDAFRN CCOC(=O)[C@H]1CCc2c(sc3ncnc(N)c32)C1 ZINC000072126208 176320732 /nfs/dbraw/zinc/32/07/32/176320732.db2.gz UXLTXMSJJVKYIS-ZETCQYMHSA-N 0 0 277.349 1.942 1 0 CDAFRN CC(=O)N1CCOc2ccc(C3=NNC(=O)C[C@H]3C)cc21 ZINC000003781023 534801393 /nfs/dbraw/zinc/80/13/93/534801393.db2.gz KEWTZRDQRXJRHX-SECBINFHSA-N 0 0 287.319 1.292 1 0 CDAFRN C[C@]12C(=O)O[C@@H]3C=C4COC(=O)C=C4[C@@](C)(CC[C@H]1O)[C@H]32 ZINC000049070111 525341032 /nfs/dbraw/zinc/34/10/32/525341032.db2.gz FLYQLHNNCNPTGV-VODGRUIOSA-N 0 0 290.315 1.119 1 0 CDAFRN Oc1ccc([C@H]2Oc3cccc(O)c3[C@@H](O)[C@H]2O)cc1 ZINC000014727918 560225258 /nfs/dbraw/zinc/22/52/58/560225258.db2.gz FQIDJQGHFXTFEN-RBSFLKMASA-N 0 0 274.272 1.626 1 0 biogenic,in-vitro CDAFRN CO[C@@H]1OC[C@]2(O)[C@@H](O)[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@]132 ZINC000038956900 571754283 /nfs/dbraw/zinc/75/42/83/571754283.db2.gz DEBINYRQIQKNDF-YDVAJBCMSA-N 0 0 282.380 1.544 1 0 endogenous,in-man CDAFRN CSCCC(NC(=O)[C@H]([NH3+])CCSC)C(=O)[O-] ZINC000100387631 574417994 /nfs/dbraw/zinc/41/79/94/574417994.db2.gz JTESEIDSQJAHDW-SSDOTTSWSA-N 0 0 280.415 1.221 1 0 endogenous,in-vitro CDAFRN O=C(NCC(F)(F)F)[C@H](c1cccnc1)N1CCCC1 ZINC000095365968 712739370 /nfs/dbraw/zinc/73/93/70/712739370.db2.gz YAUPSSPQWHMFND-NSHDSACASA-N 0 0 287.285 1.897 1 0 CDAFRN O[C@H]1Cc2ccccc2[C@H]1n1cnc2c1ncnc2Cl ZINC000095560410 185009295 /nfs/dbraw/zinc/00/92/95/185009295.db2.gz MIRNCOXGIKAWKN-CMPLNLGQSA-N 0 0 286.722 1.986 1 0 CDAFRN CCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1C ZINC000095566065 185009993 /nfs/dbraw/zinc/00/99/93/185009993.db2.gz MTISYKINPHFBEC-ZDUSSCGKSA-N 0 0 260.337 1.622 1 0 CDAFRN CCOC(=O)c1cn(-c2ccc(F)cc2F)nn1 ZINC000585143595 342173396 /nfs/dbraw/zinc/17/33/96/342173396.db2.gz VPJNNSUZLAAPRO-UHFFFAOYSA-N 0 0 253.208 1.722 2 0 CDAFRN COC(=O)c1cn(CC(=O)c2cc(C)c(C)cc2C)nn1 ZINC000585144093 342173613 /nfs/dbraw/zinc/17/36/13/342173613.db2.gz BPAXJPPSJBFPPX-UHFFFAOYSA-N 0 0 287.319 1.873 2 0 CDAFRN O=C1NC(=O)[C@H](c2ccccc2)N[C@H]1Cc1ccccc1 ZINC000096934477 185132719 /nfs/dbraw/zinc/13/27/19/185132719.db2.gz OWODZWUQRHQAFJ-GJZGRUSLSA-N 0 0 280.327 1.585 1 0 CDAFRN O=C1NC(=O)[C@H](c2ccccc2)N[C@@H]1c1ccccc1 ZINC000096934472 185133377 /nfs/dbraw/zinc/13/33/77/185133377.db2.gz OPWBGPUZZNTBOE-OKILXGFUSA-N 0 0 266.300 1.715 1 0 CDAFRN CCOC(=O)c1cn(-c2cc(C)ccc2OC)nn1 ZINC000585143615 342220242 /nfs/dbraw/zinc/22/02/42/342220242.db2.gz WWJKHWWRNKWHPQ-UHFFFAOYSA-N 0 0 261.281 1.761 2 0 CDAFRN CCOC(=O)c1cn(-c2ccc(OC)c(F)c2)nn1 ZINC000585143412 342220246 /nfs/dbraw/zinc/22/02/46/342220246.db2.gz JWRYYMVQZBXDNW-UHFFFAOYSA-N 0 0 265.244 1.592 2 0 CDAFRN CCOC(=O)c1cn(CC(=O)c2ccc(C)cc2)nn1 ZINC000585143322 342220302 /nfs/dbraw/zinc/22/03/02/342220302.db2.gz BQXVPMWBLXTXKY-UHFFFAOYSA-N 0 0 273.292 1.646 2 0 CDAFRN O=C([O-])c1ccc(O)c2ncc(N3C[C@@H]4C[NH2+]C[C@H]4C3)cc12 ZINC000169340404 188659817 /nfs/dbraw/zinc/65/98/17/188659817.db2.gz IDYNCAQQZDCKBV-UWVGGRQHSA-N 0 0 299.330 1.294 1 0 CDAFRN CCC(=O)N(C)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000169321178 372084585 /nfs/dbraw/zinc/08/45/85/372084585.db2.gz XCOFJDVZXIVZTC-GFCCVEGCSA-N 0 0 274.320 1.183 1 0 CDAFRN c1cn(-c2ncc3[nH]c(-c4ccncc4)nc3n2)cn1 ZINC000004770648 170014055 /nfs/dbraw/zinc/01/40/55/170014055.db2.gz TVYKCNZQPCWBHS-UHFFFAOYSA-N 0 0 263.264 1.601 1 0 CDAFRN C/C=C1\NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O ZINC000005132636 170069762 /nfs/dbraw/zinc/06/97/62/170069762.db2.gz LIHMCRDYZWJENE-BOTKQDERSA-N 0 0 283.331 1.571 1 0 in-vitro CDAFRN Cc1cc(N)ccc1S(=O)(=O)c1ccc(N)cc1 ZINC000005930752 170157302 /nfs/dbraw/zinc/15/73/02/170157302.db2.gz BRPXBJODQREJGE-UHFFFAOYSA-N 0 0 262.334 1.992 1 0 CDAFRN CCCNC(=O)CCc1c(C)nn2cnnc2c1C ZINC000009689405 170384161 /nfs/dbraw/zinc/38/41/61/170384161.db2.gz MZZXYPHRQLWVMB-UHFFFAOYSA-N 0 0 261.329 1.200 1 0 CDAFRN CCc1nc(NC(=O)NN2CCOCC2)cs1 ZINC000013553616 170561209 /nfs/dbraw/zinc/56/12/09/170561209.db2.gz MCSDESFTFRVEOS-UHFFFAOYSA-N 0 0 256.331 1.074 1 0 CDAFRN c1ccc2c(c1)c1nnnn1nc2NC[C@H]1CCCO1 ZINC000020579915 171256875 /nfs/dbraw/zinc/25/68/75/171256875.db2.gz WXKJVKKPESIKKO-SECBINFHSA-N 0 0 270.296 1.263 1 0 CDAFRN CCCN1CCO[C@H]2c3cc(O)ccc3[S@](=O)C[C@@H]21 ZINC000026736211 171497408 /nfs/dbraw/zinc/49/74/08/171497408.db2.gz LMWAUEIFLCRUHZ-PJFSTRORSA-N 0 0 281.377 1.665 1 0 CDAFRN CCOC(=O)c1cc2c3ccccc3n(CC)c(=O)n2n1 ZINC000026742958 171497810 /nfs/dbraw/zinc/49/78/10/171497810.db2.gz KGAMDZMGDJEOCS-UHFFFAOYSA-N 0 0 285.303 1.846 1 0 CDAFRN CC(=O)N[C@@H](C(=O)NCc1ccccc1)c1cccn1C ZINC000026993999 171505629 /nfs/dbraw/zinc/50/56/29/171505629.db2.gz CTOUYJFNTZTLKO-OAHLLOKOSA-N 0 0 285.347 1.519 1 0 CDAFRN O=C(OCc1ccccc1)N1C(=O)CN2C(=O)CC[C@H]21 ZINC000027423254 171517222 /nfs/dbraw/zinc/51/72/22/171517222.db2.gz GYILIRGTZGUZGY-LLVKDONJSA-N 0 0 274.276 1.114 1 0 CDAFRN Nc1nccc(-c2cc3c([nH]2)[C@H](CCF)CNC3=O)n1 ZINC000040380089 174250140 /nfs/dbraw/zinc/25/01/40/174250140.db2.gz LCBAQTCTQXHTJG-SSDOTTSWSA-N 0 0 275.287 1.241 1 0 CDAFRN Fc1cccc([C@@H]2Cc3[nH]nc(-c4nn[nH]n4)c3C2)c1F ZINC000040410777 174254709 /nfs/dbraw/zinc/25/47/09/174254709.db2.gz OLVXNFIMZQIZMH-LURJTMIESA-N 0 0 288.261 1.750 1 0 CDAFRN CCOC(=O)/C=C/n1cnc(-c2ccccc2N)n1 ZINC000040424087 174258379 /nfs/dbraw/zinc/25/83/79/174258379.db2.gz PMTYRSVJRMNIIS-BQYQJAHWSA-N 0 0 258.281 1.561 1 0 CDAFRN CC(C)Cc1ncc2c(n1)CN(c1cc(N)nc(N)n1)C2 ZINC000067754766 519464044 /nfs/dbraw/zinc/46/40/44/519464044.db2.gz UHTSFHTZDFXNTJ-UHFFFAOYSA-N 0 0 285.355 1.150 1 0 CDAFRN CC[C@@H](C)C(=O)c1c(O)c(OC)c(OC)[nH]c1=O ZINC000049525597 521926502 /nfs/dbraw/zinc/92/65/02/521926502.db2.gz DQSMCFXIMYTTEF-ZCFIWIBFSA-N 0 0 255.270 1.739 1 0 CDAFRN Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCCC1 ZINC000049539864 526457830 /nfs/dbraw/zinc/45/78/30/526457830.db2.gz RESGYLUUDTWCPO-JXMROGBWSA-N 0 0 299.396 1.690 1 0 CDAFRN [NH3+][C@H](Cc1cc2ccccc2[nH]1)C(=O)NCC(=O)[O-] ZINC000100388489 574418327 /nfs/dbraw/zinc/41/83/27/574418327.db2.gz WASGOXPMZOBGEP-SNVBAGLBSA-N 0 0 261.281 1.069 1 0 endogenous,in-vitro CDAFRN CCCc1nn(C)c2c1nnn(-c1ccccc1)c2=O ZINC000082157538 177924796 /nfs/dbraw/zinc/92/47/96/177924796.db2.gz RPBWMIUQNQRTPW-UHFFFAOYSA-N 0 0 269.308 1.467 1 0 CDAFRN O[C@@H]1Cc2ccccc2[C@@H]1n1cnc2c1ncnc2Cl ZINC000095558296 185009110 /nfs/dbraw/zinc/00/91/10/185009110.db2.gz MIRNCOXGIKAWKN-PWSUYJOCSA-N 0 0 286.722 1.986 1 0 CDAFRN CC1=C2C[C@@H]3[C@@]4(CC[C@]3(C)O)O[C@@]2(C[C@@]4(C)O)OC1=O ZINC000096923224 185131006 /nfs/dbraw/zinc/13/10/06/185131006.db2.gz RQXAHDATEUKKIF-VNUKXSOBSA-N 0 0 280.320 1.031 1 0 CDAFRN CCc1cc(CC)n(-c2ccncc2S(N)(=O)=O)n1 ZINC000096932812 185132112 /nfs/dbraw/zinc/13/21/12/185132112.db2.gz ZCMUSNXJUORREU-UHFFFAOYSA-N 0 0 280.353 1.040 1 0 CDAFRN COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1CCC[18F] ZINC000101435051 185740683 /nfs/dbraw/zinc/74/06/83/185740683.db2.gz RZVBRZHTDSVYNE-JUBUZTSGSA-N 0 0 254.292 1.552 1 0 CDAFRN COc1ccc2c(c1)-c1oc(=O)c3c(N)n[nH]c3c1CCO2 ZINC000169335196 188659169 /nfs/dbraw/zinc/65/91/69/188659169.db2.gz NXSMBIZPXOLMCQ-UHFFFAOYSA-N 0 0 299.286 1.709 1 0 CDAFRN O=C1NN(c2ccccc2)C(=O)[C@H]2[C@H]1[C@H]1C=C[C@@H]2[C@H]2C[C@H]21 ZINC000169307807 365037400 /nfs/dbraw/zinc/03/74/00/365037400.db2.gz HAQJGWJLNVFFPT-XWSJDDSLSA-N 0 0 280.327 1.749 1 0 CDAFRN CCn1cc2c(n1)nc(N)n1nc(-c3ccco3)nc21 ZINC000013672021 184533779 /nfs/dbraw/zinc/53/37/79/184533779.db2.gz KHXVFMOMODNRAN-UHFFFAOYSA-N 0 0 269.268 1.336 1 0 CDAFRN CN(C)c1ncc2ncc(=O)n(CCc3ccccc3)c2n1 ZINC000004238663 169947384 /nfs/dbraw/zinc/94/73/84/169947384.db2.gz JWXNMZDAMLZWBS-UHFFFAOYSA-N 0 0 295.346 1.495 1 0 CDAFRN CC(C)[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C ZINC000005929849 170156707 /nfs/dbraw/zinc/15/67/07/170156707.db2.gz OBEJTRHPRSRHSZ-JSGCOSHPSA-N 0 0 262.353 1.181 1 0 CDAFRN COCCCNc1ncnc2c1nc1n2CCCC1 ZINC000006936876 170256496 /nfs/dbraw/zinc/25/64/96/170256496.db2.gz SZPGZOPPQWZSBN-UHFFFAOYSA-N 0 0 261.329 1.611 3 0 CDAFRN CO[C@H]1O[C@H](C)[C@@H](O)C[C@H]1NC(=O)OCc1ccccc1 ZINC000007042732 170263713 /nfs/dbraw/zinc/26/37/13/170263713.db2.gz QJFZDWCLGMQSTK-ZZVYKPCYSA-N 0 0 295.335 1.424 3 0 CDAFRN CC(=O)O[C@@H]1OC(=O)[C@@](C)(C(=O)c2ccccc2)[C@@H]1C ZINC000027859777 171534052 /nfs/dbraw/zinc/53/40/52/171534052.db2.gz IWZOZIRPWCZUFK-XXLQHYSLSA-N 0 0 276.288 1.958 1 0 CDAFRN Cc1ccc(Cc2c(C)c3c(N)nc(N)nc3nc2N)cc1 ZINC000045187095 175326279 /nfs/dbraw/zinc/32/62/79/175326279.db2.gz MSFRARSPWXWAIL-UHFFFAOYSA-N 0 0 294.362 1.979 1 0 CDAFRN O=C1C[C@@H](c2ccc(Br)cc2)n2ncnc2N1 ZINC000072178177 176334383 /nfs/dbraw/zinc/33/43/83/176334383.db2.gz TVLPWUDFPLCVCK-VIFPVBQESA-N 0 0 293.124 1.972 1 0 CDAFRN CN(C)C(=O)c1cc2ncc(C(=O)NC3CC3)cc2n1C ZINC000072322778 176369406 /nfs/dbraw/zinc/36/94/06/176369406.db2.gz BMMRNEJNZLKWLR-UHFFFAOYSA-N 0 0 286.335 1.167 1 0 CDAFRN