smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(F)cc1F ZINC000018066649 201992388 /nfs/dbraw/zinc/99/23/88/201992388.db2.gz QLTHJHWVOFRJNI-SRZZPIQSSA-N -1 0 343.333 4.005 1 30 EIEFRM C[C@H](C=O)CCCCCCCCC[C@H](/C=C/C(=O)[O-])CCCO ZINC000085510602 291009082 /nfs/dbraw/zinc/00/90/82/291009082.db2.gz JPPOYTUZLJRANB-BFRYPLHYSA-N -1 0 326.477 4.362 1 30 biogenic,in-vitro EIEFRM CCCCC[C@H](O)/C=C\[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000005023922 520315166 /nfs/dbraw/zinc/31/51/66/520315166.db2.gz MYHXHCUNDDAEOZ-SUPNGPBKSA-N -1 0 334.456 4.056 1 30 in-vitro EIEFRM CC(C=CC(=O)C1=C([O-])[C@H](C)N(C)C1=O)=Cc1ccc2ccccc2c1 ZINC000026007281 202137964 /nfs/dbraw/zinc/13/79/64/202137964.db2.gz IYPZLSUMDYSAFA-BXJDYXBZSA-N -1 0 347.414 4.041 1 30 EIEFRM CC(C)=CCC(=O)[C@]1(O)C([O-])=C(CC(C)C)C(=O)[C@H]1CC=C(C)C ZINC000101681462 204018301 /nfs/dbraw/zinc/01/83/01/204018301.db2.gz HGCDMHAYVCWOSZ-UZLBHIALSA-N -1 0 334.456 4.056 1 30 EIEFRM CCCCC[C@@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000003874772 560191104 /nfs/dbraw/zinc/19/11/04/560191104.db2.gz BGKHCLZFGPIKKU-PVRNFOOBSA-N -1 0 336.472 4.280 1 30 in-vitro EIEFRM CCCCC[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@H]1C/C=C/CCCC(=O)[O-] ZINC000100360044 571803184 /nfs/dbraw/zinc/80/31/84/571803184.db2.gz MYHXHCUNDDAEOZ-ICTCTFBKSA-N -1 0 334.456 4.056 1 30 endogenous,in-man EIEFRM C[C@@H](Oc1ccc(C(F)(F)F)cc1-c1cccc(C#N)c1)C(=O)[O-] ZINC000071335425 203093466 /nfs/dbraw/zinc/09/34/66/203093466.db2.gz NGANXYIPATXYJN-SNVBAGLBSA-N -1 0 335.281 4.096 1 30 EIEFRM C=C(C)c1cccc2c1cccc2S(=O)(=O)[N-]c1onc(C)c1C ZINC000013734249 211625986 /nfs/dbraw/zinc/62/59/86/211625986.db2.gz ZRRPWYSCRYJBJK-UHFFFAOYSA-N -1 0 342.420 4.279 1 30 EIEFRM C=C1CC[C@@H]2[C@@](C)(C(=O)[O-])CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O ZINC000229768612 206306745 /nfs/dbraw/zinc/30/67/45/206306745.db2.gz FHQSDRHZGCMBKG-LPWQTFTOSA-N -1 0 332.440 4.113 1 30 EIEFRM C=C1CC[C@H]2[C@@](C)(C(=O)[O-])CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O ZINC000229768616 206305976 /nfs/dbraw/zinc/30/59/76/206305976.db2.gz FHQSDRHZGCMBKG-YKCBXCCJSA-N -1 0 332.440 4.113 1 30 EIEFRM CC(C)=CCC(=O)[C@]1(O)C([O-])=C([C@H](C)C(C)C)C(=O)[C@@H]1CC=C(C)C ZINC000169369192 206553581 /nfs/dbraw/zinc/55/35/81/206553581.db2.gz GVFHKEUSQBNJLV-XFQAVAEZSA-N -1 0 348.483 4.302 1 30 EIEFRM C[S@](=O)c1sc(C(=O)[O-])c(-c2ccc(C(C)(C)C)cc2)c1C#N ZINC000038147739 202398994 /nfs/dbraw/zinc/39/89/94/202398994.db2.gz CTOMJEIBBNGGHQ-HSZRJFAPSA-N -1 0 347.461 4.020 1 30 EIEFRM Cc1cccc(N=Nc2c([O-])c3c(ccc4ccccc43)oc2=O)c1C ZINC000072177089 203182194 /nfs/dbraw/zinc/18/21/94/203182194.db2.gz TWSVEQXCEPLEMJ-NMWGTECJSA-N -1 0 344.370 4.026 1 30 EIEFRM CC1=C([O-])[C@](C)(Cc2ccc(C(=O)c3ccccc3)cc2)SC1=O ZINC000101146085 204002770 /nfs/dbraw/zinc/00/27/70/204002770.db2.gz UFODZZQNTKUHLF-FQEVSTJZSA-N -1 0 338.428 4.324 1 30 EIEFRM CCC(=O)C1=C([O-])C2=C(OC(C)(C)C=C2)[C@](C)(CC=C(C)C)C1=O ZINC000036416123 201079504 /nfs/dbraw/zinc/07/95/04/201079504.db2.gz DKHGNFGXIABPML-HXUWFJFHSA-N -1 0 330.424 4.342 1 30 EIEFRM O=c1[nH][n-]c(-c2ccccc2)c1C=Nc1ccc(OC(F)(F)F)cc1 ZINC000101600352 204013059 /nfs/dbraw/zinc/01/30/59/204013059.db2.gz GDDHGRVIVDPMRR-UFFVCSGVSA-N -1 0 347.296 4.432 1 30 EIEFRM CC1=C(C)C(=O)C([C@@H](CCCCC(=O)[O-])c2ccccc2)=C(C)C1=O ZINC000102198114 204034647 /nfs/dbraw/zinc/03/46/47/204034647.db2.gz QVLUSSRWAAFKTN-KRWDZBQOSA-N -1 0 340.419 4.220 1 30 EIEFRM CC(C)=CCC(=O)[C@@]1(O)C([O-])=C([C@@H](C)C(C)C)C(=O)[C@@H]1CC=C(C)C ZINC000169369188 206553923 /nfs/dbraw/zinc/55/39/23/206553923.db2.gz GVFHKEUSQBNJLV-CKJXQJPGSA-N -1 0 348.483 4.302 1 30 EIEFRM O=c1c(C=Nc2ccc(Cl)cc2)c[n-]n1-c1cccc(Cl)n1 ZINC000101474475 204008237 /nfs/dbraw/zinc/00/82/37/204008237.db2.gz NYQWAIXBCOZOLQ-QGMBQPNBSA-N -1 0 333.178 4.030 1 30 EIEFRM CC(C)=CCC(=O)[C@@]1(O)C([O-])=C(CC(C)C)C(=O)[C@@H]1CC=C(C)C ZINC000101681464 204017480 /nfs/dbraw/zinc/01/74/80/204017480.db2.gz HGCDMHAYVCWOSZ-OXJNMPFZSA-N -1 0 334.456 4.056 1 30 EIEFRM O=C(C=Cc1ccc(N2CCCC2)cc1)C1=C([O-])c2ccccc2CC1 ZINC000169353209 206554280 /nfs/dbraw/zinc/55/42/80/206554280.db2.gz VOHSVUDQDVZBAO-ZGQNHIEXSA-N -1 0 345.442 4.314 1 30 EIEFRM C=Cc1ccccc1C=CC([O-])=C1C(=O)C(C)=C(OC)C(C)(C)C1=O ZINC000101083638 219115843 /nfs/dbraw/zinc/11/58/43/219115843.db2.gz XFAHELIKHAQJFB-MQPYZLHMSA-N -1 0 338.403 4.253 1 30 EIEFRM O=C([O-])c1ccccc1N=CC1=NC(c2ccc(Cl)cc2)OC1=O ZINC000027332097 202153576 /nfs/dbraw/zinc/15/35/76/202153576.db2.gz RYZJTWAANYBMDJ-DJKKODMXSA-N -1 0 342.738 4.149 1 30 EIEFRM C=C(C(=O)[O-])[C@@H]1C[C@@H]2O[C@H]1C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O ZINC000031898230 212755881 /nfs/dbraw/zinc/75/58/81/212755881.db2.gz WNXYCXRMIDOLOU-OOHIBBTGSA-N -1 0 334.456 4.009 1 30 EIEFRM O=C1c2nc(-c3ccccc3)[n-]c2C(=O)C(Nc2ccccc2)=C1Cl ZINC000029049032 202180195 /nfs/dbraw/zinc/18/01/95/202180195.db2.gz YSZUEWDDUIXQRS-UHFFFAOYSA-N -1 0 349.777 4.018 1 30 EIEFRM CC(=O)c1c(C)cc2cc3c(c(O)c2c1O)C(=O)C(C)C(=O)C3(C)C ZINC000101164603 219118109 /nfs/dbraw/zinc/11/81/09/219118109.db2.gz QBGFUEPOOHBTEK-UHFFFAOYSA-N -1 0 340.375 4.068 1 30 in-vivo EIEFRM CC(C)=CCC(=O)[C@@]1(O)C([O-])=C(CC(C)C)C(=O)[C@H]1CC=C(C)C ZINC000101681459 219156085 /nfs/dbraw/zinc/15/60/85/219156085.db2.gz HGCDMHAYVCWOSZ-OXQOHEQNSA-N -1 0 334.456 4.056 1 30 EIEFRM O=C1C(=O)C(c2cccc3ccccc32)C(=O)C([O-])=C1c1ccccc1 ZINC000037866065 213171318 /nfs/dbraw/zinc/17/13/18/213171318.db2.gz SETKMPWGTDSJQK-UHFFFAOYSA-N -1 0 342.350 4.230 1 30 EIEFRM CO/N=C(\c1ccc(Cl)cc1)C1(c2ccccc2C(=O)[O-])CC1 ZINC000072937908 216329949 /nfs/dbraw/zinc/32/99/49/216329949.db2.gz HTXQNLKDOSWQKU-CAPFRKAQSA-N -1 0 329.783 4.121 1 30 EIEFRM C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1C[C@H]1OC(=O)C=C1C ZINC000095912697 291004653 /nfs/dbraw/zinc/00/46/53/291004653.db2.gz RZOJUNXETNSSSH-AFJOWOCMSA-N -1 0 332.440 4.112 1 30 biogenic,in-vitro EIEFRM Cc1c(Cl)nc(Cl)cc1C#Cc1ccc(CCC(=O)[O-])cc1 ZINC000072118497 216012059 /nfs/dbraw/zinc/01/20/59/216012059.db2.gz ZBRXZLHQRDGPNZ-UHFFFAOYSA-N -1 0 334.202 4.114 1 30 EIEFRM N#Cc1c(=O)[n-]c(SCc2ccccc2Cl)c2c1CCCC2 ZINC000073141434 216354700 /nfs/dbraw/zinc/35/47/00/216354700.db2.gz VIGFZYHSUDPDBL-UHFFFAOYSA-N -1 0 330.840 4.483 1 30 EIEFRM CCCCOC(=O)C1=C([O-])CSC1=Nc1ccc2ccccc2c1 ZINC000101701086 219157685 /nfs/dbraw/zinc/15/76/85/219157685.db2.gz ZRRODPZLDCOZTE-UHFFFAOYSA-N -1 0 341.432 4.123 1 30 EIEFRM CCOc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Cl)cc1 ZINC000101831489 219166015 /nfs/dbraw/zinc/16/60/15/219166015.db2.gz YKCOFSVUVCTDEH-UDWIEESQSA-N -1 0 341.798 4.381 1 30 EIEFRM O=C1C=C([O-])C(c2ccc3c(c2)Sc2ccccc2S3)=CC1=O ZINC000066066168 215005572 /nfs/dbraw/zinc/00/55/72/215005572.db2.gz KRZYZBDPVGDHOK-UHFFFAOYSA-N -1 0 338.409 4.280 1 30 EIEFRM C=C(C)[C@H]1Cc2c(cc(OC)c(C(=O)/C=C/c3ccccc3)c2[O-])O1 ZINC000013409998 291004109 /nfs/dbraw/zinc/00/41/09/291004109.db2.gz VQIKMMPLZDAZMZ-OAGJVSPASA-N -1 0 336.387 4.177 1 30 biogenic,in-vitro EIEFRM O=C([O-])CCc1ccc(C#Cc2ccnc(-c3ccccc3)c2)cc1 ZINC000072116995 216012132 /nfs/dbraw/zinc/01/21/32/216012132.db2.gz IWVBSMUDXKFSGU-UHFFFAOYSA-N -1 0 327.383 4.166 1 30 EIEFRM N#Cc1c(=O)[n-]c(SCCc2ccccc2Cl)c2c1CCCC2 ZINC000073168274 216359767 /nfs/dbraw/zinc/35/97/67/216359767.db2.gz SRZQZLKAMNZCQF-UHFFFAOYSA-N -1 0 344.867 4.114 1 30 EIEFRM O=C1C(=O)C(CSc2ccc(Cl)cc2)=C([O-])c2ccccc21 ZINC000004878046 210309946 /nfs/dbraw/zinc/30/99/46/210309946.db2.gz QXGGYTCKICEBFY-UHFFFAOYSA-N -1 0 330.792 4.167 1 30 EIEFRM S=c1[n-]nc(-c2ccccn2)n1N=Cc1cccc2ccccc12 ZINC000012485442 211393505 /nfs/dbraw/zinc/39/35/05/211393505.db2.gz CAUHODLBUAUUDW-NDENLUEZSA-N -1 0 331.404 4.038 1 30 EIEFRM N#Cc1cccc(Nc2nc3cc(C(=O)[O-])ccc3c3cnccc23)c1 ZINC000066100081 215009609 /nfs/dbraw/zinc/00/96/09/215009609.db2.gz LRXAHARGWLKIQK-UHFFFAOYSA-N -1 0 340.342 4.096 1 30 EIEFRM O=C1c2ccccc2[N-]/C1=C1/c2ccccc2N(c2ccccc2)C1=O ZINC000102938698 219242495 /nfs/dbraw/zinc/24/24/95/219242495.db2.gz DTLSDSVTNKURHB-VXPUYCOJSA-N -1 0 338.366 4.384 1 30 EIEFRM Cc1cc(C)cc(N=Nc2c([O-])c3c(ccc4ccccc43)oc2=O)c1 ZINC000072176984 216066422 /nfs/dbraw/zinc/06/64/22/216066422.db2.gz GTDNDSPZPOMJHU-NMWGTECJSA-N -1 0 344.370 4.026 1 30 EIEFRM N#Cc1c(=O)[n-]c(SCc2cccc(Cl)c2)c2c1CCCC2 ZINC000073129767 216353376 /nfs/dbraw/zinc/35/33/76/216353376.db2.gz BYVCWQGQHGJKIR-UHFFFAOYSA-N -1 0 330.840 4.483 1 30 EIEFRM COc1ccc(/C=C/C(=O)c2c([O-])ccc3ccccc32)cc1OC ZINC000073388486 216382983 /nfs/dbraw/zinc/38/29/83/216382983.db2.gz HZANAXFCPDVMLE-JXMROGBWSA-N -1 0 334.371 4.459 1 30 EIEFRM COc1ccc(/C=C/C(=O)c2ccc3c(c2[O-])C=CC(C)(C)O3)cc1 ZINC000014557839 211744161 /nfs/dbraw/zinc/74/41/61/211744161.db2.gz XEVCTBKORYCFCZ-UXBLZVDNSA-N -1 0 336.387 4.481 1 30 EIEFRM CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C/C(=O)CCCC(=O)[O-] ZINC000014497429 571710609 /nfs/dbraw/zinc/71/06/09/571710609.db2.gz MLZJFLKEKVDNAZ-BEWISGCMSA-N -1 0 334.456 4.367 1 30 endogenous,in-man EIEFRM O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(C#Cc2ccccc2)cc1 ZINC000045286817 581101689 /nfs/dbraw/zinc/10/16/89/581101689.db2.gz OSGLQLKJGXNGEB-QFIPXVFZSA-N -1 0 342.394 4.161 1 30 EIEFRM CCCC(=Nc1ccccc1)C1=C([O-])[C@@H](C(=O)OC)C(C)(C)CC1=O ZINC000101510729 219129708 /nfs/dbraw/zinc/12/97/08/219129708.db2.gz FKVZKFZYGMBTRE-JPOGYNCRSA-N -1 0 343.423 4.160 1 30 EIEFRM CCCCCCCC[C@H](O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)[O-])C1 ZINC000036189759 213075562 /nfs/dbraw/zinc/07/55/62/213075562.db2.gz QNEJTGRWGKHBSE-CBYMTQMKSA-N -1 0 326.477 4.050 1 30 EIEFRM O=c1[nH]c2c(Cl)c(Cl)ccc2c([O-])c1N=Nc1ccccc1 ZINC000072177702 216066171 /nfs/dbraw/zinc/06/61/71/216066171.db2.gz NXVPVDQECPSMRZ-MOSHPQCFSA-N -1 0 334.162 4.246 1 30 EIEFRM O=C1Cc2cc(-c3cccc4c5ccccc5oc43)ccc2C(=O)N1[O-] ZINC000073200049 216363488 /nfs/dbraw/zinc/36/34/88/216363488.db2.gz PZDQYMHPZMBLAP-UHFFFAOYSA-N -1 0 343.338 4.167 1 30 EIEFRM CC(=NNc1ccc(Cl)cc1)c1c([O-])ccc2c(C)cc(=O)oc21 ZINC000096939307 218903848 /nfs/dbraw/zinc/90/38/48/218903848.db2.gz BYPHJVRSJCVVLO-JAIQZWGSSA-N -1 0 342.782 4.297 1 30 EIEFRM CCCCC[C@@H](O)C/C=C1\C(=O)C=C[C@@H]1C/C=C/CCCC(=O)[O-] ZINC000014952994 257692629 /nfs/dbraw/zinc/69/26/29/257692629.db2.gz TUXFWOHFPFBNEJ-RBOMNDQVSA-N -1 0 334.456 4.200 1 30 EIEFRM CC1=C([O-])[C@@](C)(Cc2cccc(C(=O)c3ccccc3)c2)SC1=O ZINC000102090850 219185617 /nfs/dbraw/zinc/18/56/17/219185617.db2.gz BXFRDXDUKVMADT-HXUWFJFHSA-N -1 0 338.428 4.324 1 30 EIEFRM C=CC(C)(C)c1c([O-])cc(O)c2c1occ(-c1ccc(O)cc1)c2=O ZINC000015121041 291004887 /nfs/dbraw/zinc/00/48/87/291004887.db2.gz PONIGBFVAFAGSR-UHFFFAOYSA-N -1 0 338.359 4.040 1 30 biogenic,in-vitro EIEFRM C[S@@](=O)c1sc(C(=O)[O-])c(-c2ccc(C(C)(C)C)cc2)c1C#N ZINC000038147740 213203624 /nfs/dbraw/zinc/20/36/24/213203624.db2.gz CTOMJEIBBNGGHQ-QHCPKHFHSA-N -1 0 347.461 4.020 1 30 EIEFRM CCCCCCCC[C@@H](O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)[O-])C1 ZINC000036189761 213075755 /nfs/dbraw/zinc/07/57/55/213075755.db2.gz QNEJTGRWGKHBSE-UNCYKNPKSA-N -1 0 326.477 4.050 1 30 EIEFRM Cc1ccccc1-c1cc(C#Cc2ccc(CCC(=O)[O-])cc2)ccn1 ZINC000072114846 216011319 /nfs/dbraw/zinc/01/13/19/216011319.db2.gz ISQCGRVJAQFEHB-UHFFFAOYSA-N -1 0 341.410 4.474 1 30 EIEFRM CCCCCCCC[C@@H](O)/C=C/[C@H]1CCC[C@](O)(CC(=O)[O-])C1 ZINC000036189819 213075306 /nfs/dbraw/zinc/07/53/06/213075306.db2.gz QNEJTGRWGKHBSE-KPICIDSGSA-N -1 0 326.477 4.050 1 30 EIEFRM CCCCC[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000013515987 560218261 /nfs/dbraw/zinc/21/82/61/560218261.db2.gz BGKHCLZFGPIKKU-ODRRUVFFSA-N -1 0 336.472 4.280 1 30 in-vitro EIEFRM O=C(/C=C/c1ccccc1Cl)c1c(=O)oc2ccccc2c1[O-] ZINC000103212171 219270692 /nfs/dbraw/zinc/27/06/92/219270692.db2.gz XRIMWNNBWYYOPF-MDZDMXLPSA-N -1 0 326.735 4.048 1 30 EIEFRM O=C([O-])CCCC#CC#C/C=C/CCCCC#C/C=C/Br ZINC000040915681 213399754 /nfs/dbraw/zinc/39/97/54/213399754.db2.gz FBQBLKRYQBDOAU-UUUWWEMDSA-N -1 0 347.252 4.277 1 30 EIEFRM CCCCCCCOc1ccc(C(=O)[O-])cc1CC(=O)C(F)(F)F ZINC000036144432 213072944 /nfs/dbraw/zinc/07/29/44/213072944.db2.gz UEAQNGIIMSANRR-UHFFFAOYSA-N -1 0 346.345 4.408 1 30 EIEFRM C#Cc1cccc(Nc2nc3cc(C(=O)[O-])ccc3c3cnccc23)c1 ZINC000066099351 215009639 /nfs/dbraw/zinc/00/96/39/215009639.db2.gz OHDIEDKKBOQSGF-UHFFFAOYSA-N -1 0 339.354 4.206 1 30 EIEFRM CC(=O)C1=C([O-])[C@H](CC(C)C)N(CC[C@@H](C)C/C=C/C(C)C)C1=O ZINC000102805937 219232121 /nfs/dbraw/zinc/23/21/21/219232121.db2.gz VJQVHKGGWLPAML-OFYAZKEBSA-N -1 0 335.488 4.273 1 30 EIEFRM CSc1c(C#N)c(-c2ccc(C(C)(C)C)cc2)c(C(=O)[O-])n1C ZINC000038147746 213203581 /nfs/dbraw/zinc/20/35/81/213203581.db2.gz IOZCLHVNQRARRL-UHFFFAOYSA-N -1 0 328.437 4.281 1 30 EIEFRM CCCCC[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000013719082 257900485 /nfs/dbraw/zinc/90/04/85/257900485.db2.gz MYHXHCUNDDAEOZ-KVUCQPOXSA-N -1 0 334.456 4.056 1 30 in-vitro EIEFRM COC1=C(C)C(=O)C(=C([O-])C=Cc2c(C)cccc2C)C(=O)C1(C)C ZINC000101083038 219115339 /nfs/dbraw/zinc/11/53/39/219115339.db2.gz BPYXSBDNYRSLDN-DUWBUDFISA-N -1 0 340.419 4.227 1 30 EIEFRM CCc1ccc(C=CC([O-])=C2C(=O)C(C)=C(OC)C(C)(C)C2=O)cc1 ZINC000101426635 219126322 /nfs/dbraw/zinc/12/63/22/219126322.db2.gz CUNMOGRBEZYZEI-MQPYZLHMSA-N -1 0 340.419 4.173 1 30 EIEFRM O=C([O-])CCc1ccc(C#Cc2ccnc(Oc3ccccc3)c2)cc1 ZINC000072114546 216011282 /nfs/dbraw/zinc/01/12/82/216011282.db2.gz RHQDCOIZYRTXGB-UHFFFAOYSA-N -1 0 343.382 4.291 1 30 EIEFRM CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C/CCCC(=O)[O-] ZINC000018180322 571739620 /nfs/dbraw/zinc/73/96/20/571739620.db2.gz MYHXHCUNDDAEOZ-UZSSSEDSSA-N -1 0 334.456 4.056 1 30 endogenous,in-man EIEFRM CCCCC[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C/CCCC(=O)[O-] ZINC000100309699 571803335 /nfs/dbraw/zinc/80/33/35/571803335.db2.gz MYHXHCUNDDAEOZ-JQOUCEOLSA-N -1 0 334.456 4.056 1 30 endogenous,in-man EIEFRM CC(C)=CCC(=O)[C@]1(O)C([O-])=C(CC(C)C)C(=O)[C@@H]1CC=C(C)C ZINC000101681469 219155512 /nfs/dbraw/zinc/15/55/12/219155512.db2.gz HGCDMHAYVCWOSZ-JXFKEZNVSA-N -1 0 334.456 4.056 1 30 EIEFRM Cc1cc(CCC(=O)[O-])ccc1-c1nnc(-c2cccc(C#N)c2)s1 ZINC000040564770 213351515 /nfs/dbraw/zinc/35/15/15/213351515.db2.gz QSKRBYXAPPKDJS-UHFFFAOYSA-N -1 0 349.415 4.069 1 30 EIEFRM O=C([O-])CCCC#CC#C/C=C/CC/C=C/C#C/C=C/Br ZINC000038792589 213226597 /nfs/dbraw/zinc/22/65/97/213226597.db2.gz KQTFPHGJDWNEQY-TYHBFTGESA-N -1 0 345.236 4.053 1 30 EIEFRM C=C1C(=O)O[C@@]2(C)CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)[O-])[C@H]4CC[C@@]13C2 ZINC000073311000 216376425 /nfs/dbraw/zinc/37/64/25/216376425.db2.gz BALYITFKBWRHPF-KIOJNPINSA-N -1 0 346.467 4.336 1 30 EIEFRM C=C(C(=O)[O-])[C@@H]1C[C@@H]2O[C@H]1C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O ZINC000139024024 526429172 /nfs/dbraw/zinc/42/91/72/526429172.db2.gz WNXYCXRMIDOLOU-ZFIZBDDBSA-N -1 0 334.456 4.009 1 30 EIEFRM C[C@@]1(CCCF)OC(=S)[N-]c2ccc(-c3ccc(C#N)[nH]3)cc21 ZINC000049089429 213986186 /nfs/dbraw/zinc/98/61/86/213986186.db2.gz WFTKAYFSQWLZBZ-KRWDZBQOSA-N -1 0 329.400 4.245 1 30 EIEFRM C[C@H](C(=O)[O-])c1ccc2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1)C2 ZINC000169321526 226543173 /nfs/dbraw/zinc/54/31/73/226543173.db2.gz AFTZJZBYTAAJPL-UXYFDLPDSA-N -1 0 326.779 4.351 1 30 EIEFRM CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(=O)CC(C)C)=C1[O-] ZINC000032215467 571743878 /nfs/dbraw/zinc/74/38/78/571743878.db2.gz YDAFVJGIRJZGKB-UHFFFAOYSA-N -1 0 332.440 4.265 1 30 endogenous,in-man EIEFRM O=C([O-])c1cccc(/N=C2\C(=O)c3ccccc3-c3ccccc32)c1 ZINC000103194050 219268524 /nfs/dbraw/zinc/26/85/24/219268524.db2.gz HBIYALDQOLEBCK-QOCHGBHMSA-N -1 0 327.339 4.369 1 30 EIEFRM CCCCCCCCOc1cc(C(C)=O)ccc1[N-]S(C)(=O)=O ZINC000103275877 219281578 /nfs/dbraw/zinc/28/15/78/219281578.db2.gz RBVVMSDGLVWZMA-UHFFFAOYSA-N -1 0 341.473 4.000 1 30 EIEFRM CO/N=C(/c1ccc(Cl)cc1)C1(c2ccccc2C(=O)[O-])CC1 ZINC000072185123 216067028 /nfs/dbraw/zinc/06/70/28/216067028.db2.gz HTXQNLKDOSWQKU-SILNSSARSA-N -1 0 329.783 4.121 1 30 EIEFRM CC(C)C[C@@H]1CC(c2ccc(C(=O)[O-])cc2)=NN1c1ccc(C#N)cc1 ZINC000058574715 214597127 /nfs/dbraw/zinc/59/71/27/214597127.db2.gz LHKJKDCBPKTPDW-LJQANCHMSA-N -1 0 347.418 4.286 1 30 EIEFRM N#Cc1c2nc3ccc(C(=O)[O-])cc3n2c(Cl)cc1-c1ccccc1 ZINC000103281202 219282149 /nfs/dbraw/zinc/28/21/49/219282149.db2.gz BJAIRMSJNOIYOL-UHFFFAOYSA-N -1 0 347.761 4.378 1 30 EIEFRM O=C1C=C(c2cccc(Cl)c2[O-])C[C@@H](c2ccc3c(c2)OCO3)C1 ZINC000036382269 213092689 /nfs/dbraw/zinc/09/26/89/213092689.db2.gz BGQJIJBOKAGDEY-GFCCVEGCSA-N -1 0 342.778 4.304 3 30 EIEFRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc2cccnc21 ZINC000101883148 219169707 /nfs/dbraw/zinc/16/97/07/219169707.db2.gz MUQYCMMELRHRHE-LPYMAVHISA-N -1 0 328.375 4.185 1 30 EIEFRM O=C([O-])c1cc(Cl)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1O ZINC000066097316 215009873 /nfs/dbraw/zinc/00/98/73/215009873.db2.gz LJJSWOXJGYNAPV-ZZXKWVIFSA-N -1 0 337.158 4.293 1 30 EIEFRM CC(=O)C1=C([O-])[C@H](CC(C)C)N(CC[C@H](C)C/C=C/C(C)C)C1=O ZINC000102805940 219232230 /nfs/dbraw/zinc/23/22/30/219232230.db2.gz VJQVHKGGWLPAML-MLUWETHOSA-N -1 0 335.488 4.273 1 30 EIEFRM O=C([O-])c1cccc(N=C2c3ccccc3C(=O)c3ccccc32)c1 ZINC000103195691 219268652 /nfs/dbraw/zinc/26/86/52/219268652.db2.gz KWPAMLOKAOOOLJ-UHFFFAOYSA-N -1 0 327.339 4.098 1 30 EIEFRM C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)c2cc(C(=O)[O-])c(o2)C1 ZINC000005601363 210498278 /nfs/dbraw/zinc/49/82/78/210498278.db2.gz MWPXGKCYXBBIKZ-XHBKTUGNSA-N -1 0 342.391 4.018 1 30 EIEFRM CC(C)=CCC(=O)[C@]1(O)C([O-])=C([C@@H](C)C(C)C)C(=O)[C@@H]1CC=C(C)C ZINC000169369189 527393169 /nfs/dbraw/zinc/39/31/69/527393169.db2.gz GVFHKEUSQBNJLV-QYWGDWMGSA-N -1 0 348.483 4.302 1 30 EIEFRM Cc1cc(O)c(C(C)C)cc1-c1cc(-c2ccco2)c(C#N)c(=O)[n-]1 ZINC000103285347 219283277 /nfs/dbraw/zinc/28/32/77/219283277.db2.gz LDDRNVALFOIEKV-UHFFFAOYSA-N -1 0 334.375 4.311 1 30 EIEFRM Cc1ccc(C=Nn2c(=S)[n-]nc2Cc2c[nH]c3ccccc23)cc1 ZINC000040395727 213298006 /nfs/dbraw/zinc/29/80/06/213298006.db2.gz XOZIQTZHOASSTJ-SRZZPIQSSA-N -1 0 347.447 4.203 1 30 EIEFRM O=C[C@@H](CCCCCCC/C=C/CCC(=O)[O-])[C@@H]1C=C(CO)CC1 ZINC000085489239 291009548 /nfs/dbraw/zinc/00/95/48/291009548.db2.gz RLKSPRZGPMMLAL-VUTZTEFLSA-N -1 0 336.472 4.282 1 30 biogenic,in-vitro EIEFRM CCC(=O)C1=C([O-])C2=C(OC(C)(C)C=C2)[C@@](C)(CC=C(C)C)C1=O ZINC000036416122 213098652 /nfs/dbraw/zinc/09/86/52/213098652.db2.gz DKHGNFGXIABPML-FQEVSTJZSA-N -1 0 330.424 4.342 1 30 EIEFRM C=CC(C)(C)c1c([O-])cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc21 ZINC000072179138 216066625 /nfs/dbraw/zinc/06/66/25/216066625.db2.gz VICNEMYTLCWXQS-UHFFFAOYSA-N -1 0 338.359 4.040 1 30 EIEFRM CO[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C([O-])=C(C(C)C)C(=O)C2=O ZINC000005114385 210391803 /nfs/dbraw/zinc/39/18/03/210391803.db2.gz VJMBDMNFDPJFGJ-BHVCSQLQSA-N -1 0 346.467 4.154 1 30 EIEFRM CCCCCC(C=CC(=O)C1=C([O-])CN(C)C1=O)=Cc1ccccc1 ZINC000169290003 528099661 /nfs/dbraw/zinc/09/96/61/528099661.db2.gz FOSMEVCFCGSSOK-ZQGZXIHHSA-N -1 0 339.435 4.060 1 30 EIEFRM CC1=C([O-])[C@@](C)(Cc2ccc(C(=O)c3ccccc3)cc2)SC1=O ZINC000101146081 219117704 /nfs/dbraw/zinc/11/77/04/219117704.db2.gz UFODZZQNTKUHLF-HXUWFJFHSA-N -1 0 338.428 4.324 1 30 EIEFRM CCCCCCCCCCCCCCC(=O)C(=O)NCCC(=O)[O-] ZINC000066259257 215028652 /nfs/dbraw/zinc/02/86/52/215028652.db2.gz UWGZWKCCCYBTSM-UHFFFAOYSA-N -1 0 341.492 4.238 1 30 EIEFRM CC(C)=CC[C@@H]1C([O-])=C(C(=O)C(C)C)C(=O)C2=C1OC(C)(C)C=C2 ZINC000095912297 291005266 /nfs/dbraw/zinc/00/52/66/291005266.db2.gz OZOBTTQQRGYNPA-CYBMUJFWSA-N -1 0 330.424 4.198 1 30 biogenic,in-vitro EIEFRM CCc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)[O-])n1C ZINC000038147784 213203750 /nfs/dbraw/zinc/20/37/50/213203750.db2.gz NOCUEAHMDXYTOU-UHFFFAOYSA-N -1 0 330.387 4.491 1 30 EIEFRM CCCCCCCCOc1ccc(-n2cc(C(=O)[O-])cn2)cc1C#N ZINC000036350309 213088060 /nfs/dbraw/zinc/08/80/60/213088060.db2.gz QXVJNIIXJZUFFM-UHFFFAOYSA-N -1 0 341.411 4.181 1 30 EIEFRM CN(C)c1sc(C(=O)[O-])c(-c2ccc(C(C)(C)C)cc2)c1C#N ZINC000038147737 213203326 /nfs/dbraw/zinc/20/33/26/213203326.db2.gz OLCMVCLJBGXVTE-UHFFFAOYSA-N -1 0 328.437 4.348 1 30 EIEFRM C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C(=O)[O-])CC/C=C(\C)CC[C@@H]12 ZINC000017063559 211947406 /nfs/dbraw/zinc/94/74/06/211947406.db2.gz SORYERHBQFTRIK-ULIZMGCZSA-N -1 0 330.424 4.342 1 30 EIEFRM O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(C#Cc2ccccc2)cc1 ZINC000045286819 581101622 /nfs/dbraw/zinc/10/16/22/581101622.db2.gz OSGLQLKJGXNGEB-JOCHJYFZSA-N -1 0 342.394 4.161 1 30 EIEFRM O=C([O-])CCc1ccc(C#Cc2ccnc3cc(Cl)ccc23)cc1 ZINC000072118612 216012567 /nfs/dbraw/zinc/01/25/67/216012567.db2.gz PXMPYXABNVTNOP-UHFFFAOYSA-N -1 0 335.790 4.305 1 30 EIEFRM N#Cc1c(=O)[n-]c(SCc2ccc(Cl)cc2)c2c1CCCC2 ZINC000073129771 216353550 /nfs/dbraw/zinc/35/35/50/216353550.db2.gz HSOPLQIGZRWECU-UHFFFAOYSA-N -1 0 330.840 4.483 1 30 EIEFRM CCCCCC(C=CC(=O)C1=C([O-])CN(C)C1=O)=Cc1ccccc1 ZINC000100756365 219105876 /nfs/dbraw/zinc/10/58/76/219105876.db2.gz FOSMEVCFCGSSOK-JJYAONQTSA-N -1 0 339.435 4.060 1 30 EIEFRM COC1=C(C)C(=O)C(=C([O-])C=Cc2cc(C)cc(C)c2)C(=O)C1(C)C ZINC000101083483 219116059 /nfs/dbraw/zinc/11/60/59/219116059.db2.gz HASQEWHNNWUECH-GJPWHTOCSA-N -1 0 340.419 4.227 1 30 EIEFRM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Cl)cc1Cl ZINC000101491916 219129205 /nfs/dbraw/zinc/12/92/05/219129205.db2.gz MSALRSHEIXPDNU-HMMYKYKNSA-N -1 0 347.205 4.184 3 30 EIEFRM CCCCCCCC[C@H](O)/C=C/[C@H]1CCC[C@](O)(CC(=O)[O-])C1 ZINC000036189817 213075827 /nfs/dbraw/zinc/07/58/27/213075827.db2.gz QNEJTGRWGKHBSE-VLHRFYPXSA-N -1 0 326.477 4.050 1 30 EIEFRM CC1(C)OC(=S)[N-]c2ccc(-c3ccc(C#N)n3CCCF)cc21 ZINC000049088332 213985643 /nfs/dbraw/zinc/98/56/43/213985643.db2.gz NWQAZIJIOJNVLS-UHFFFAOYSA-N -1 0 343.427 4.348 1 30 EIEFRM CCCCC[C@H](O)/C=C\[C@@H]1C=CC(=O)[C@@H]1C/C=C/CCCC(=O)[O-] ZINC000013521579 560218402 /nfs/dbraw/zinc/21/84/02/560218402.db2.gz MYHXHCUNDDAEOZ-RGEWEJECSA-N -1 0 334.456 4.056 1 30 in-vitro EIEFRM CC(C)=CCC[C@@H](C)CCN1C(=O)C(C(C)=O)=C([O-])[C@@H]1CC(C)C ZINC000101164011 219117828 /nfs/dbraw/zinc/11/78/28/219117828.db2.gz PVOAJUMEJIJJRT-JNVCUCAMSA-N -1 0 335.488 4.417 1 30 EIEFRM CCCC(=Nc1ccccc1)C1=C([O-])[C@H](C(=O)OC)C(C)(C)CC1=O ZINC000101510728 219129623 /nfs/dbraw/zinc/12/96/23/219129623.db2.gz FKVZKFZYGMBTRE-AQRZYSDFSA-N -1 0 343.423 4.160 1 30 EIEFRM O=C(/C=C/c1ccc(Cl)cc1Cl)c1c([O-])cc(O)cc1O ZINC000103204460 219269790 /nfs/dbraw/zinc/26/97/90/219269790.db2.gz NPJVONYXVQPNJA-DUXPYHPUSA-N -1 0 325.147 4.006 1 30 EIEFRM C=CCc1cc(-c2ccc(OC)c(CC=C)c2)c([O-])c([N+](=O)[O-])c1 ZINC000072112598 216011065 /nfs/dbraw/zinc/01/10/65/216011065.db2.gz JVQDQHUSQDBSFN-UHFFFAOYSA-N -1 0 325.364 4.433 1 30 EIEFRM CCCCC[C@H](O)/C=C\[C@@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000005513179 520315059 /nfs/dbraw/zinc/31/50/59/520315059.db2.gz BGKHCLZFGPIKKU-QLCXLFSVSA-N -1 0 336.472 4.280 1 30 biogenic,in-vitro EIEFRM O=C(/C=C/c1cccc(Cl)c1)c1c(=O)oc2ccccc2c1[O-] ZINC000103212176 219270922 /nfs/dbraw/zinc/27/09/22/219270922.db2.gz IJLGRLNFKFWHFF-CMDGGOBGSA-N -1 0 326.735 4.048 1 30 EIEFRM CCCCC[C@H](O)C/C=C1\C(=O)C=C[C@H]1C/C=C/CCCC(=O)[O-] ZINC000001530321 257702221 /nfs/dbraw/zinc/70/22/21/257702221.db2.gz TUXFWOHFPFBNEJ-UYRFPDFTSA-N -1 0 334.456 4.200 1 30 EIEFRM CC1=CC(=O)C[C@H]2[C@@]1(C)CC(=O)[C@@H](C)[C@]2(C)CC[C@H](C)CC(=O)[O-] ZINC000095910786 560057729 /nfs/dbraw/zinc/05/77/29/560057729.db2.gz WCWSAYZIPUPYKD-SVMSGLSLSA-N -1 0 334.456 4.034 1 30 biogenic,in-vitro EIEFRM