smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)C1CCC(CC2=C([O-])c3ccccc3C(=O)C2=O)CC1 ZINC000000001073 563211359 /nfs/dbraw/zinc/21/13/59/563211359.db2.gz KLLIVCPQDTYMLC-UHFFFAOYSA-N -1 0 326.436 5.120 50 30 in-vitro EKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(/C=C/c3ccccc3)cc2)c1 ZINC000000045077 209388198 /nfs/dbraw/zinc/38/81/98/209388198.db2.gz RVLRAVPRXNIHSJ-SZLWHGHRSA-N -1 0 344.370 5.221 50 30 EKEARM C=C(C)Cn1c(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]c1=S ZINC000000045609 564082356 /nfs/dbraw/zinc/08/23/56/564082356.db2.gz SLRSUKXKVVDZPR-UHFFFAOYSA-N -1 0 348.880 5.017 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cccc(C(F)(F)F)c1 ZINC000000058398 209394414 /nfs/dbraw/zinc/39/44/14/209394414.db2.gz SVHBTMKXNGEOTQ-IFRROFPPSA-N -1 0 334.124 5.468 50 30 EKEARM COc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1Cl ZINC000000058403 209394093 /nfs/dbraw/zinc/39/40/93/209394093.db2.gz KRIUSJUDMDBZKK-CNHKJKLMSA-N -1 0 330.598 5.112 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cl)cc1Cl ZINC000000061123 563214187 /nfs/dbraw/zinc/21/41/87/563214187.db2.gz JGHAZKBTCVBOPN-NGYBGAFCSA-N -1 0 335.017 5.756 50 30 EKEARM Cc1ccc(C)c(/N=C/c2cc(Br)cc(Cl)c2[O-])c1 ZINC000000061796 209395802 /nfs/dbraw/zinc/39/58/02/209395802.db2.gz OWYRFXBJSDGECW-QGMBQPNBSA-N -1 0 338.632 5.176 50 30 EKEARM Cc1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])c(C)c1 ZINC000000062168 209395652 /nfs/dbraw/zinc/39/56/52/209395652.db2.gz LGUIYUNHWHVYAS-QGMBQPNBSA-N -1 0 338.632 5.176 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccccc1C(F)(F)F ZINC000000093976 563223613 /nfs/dbraw/zinc/22/36/13/563223613.db2.gz SQKFVICKIAIWAI-IFRROFPPSA-N -1 0 334.124 5.468 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cc(Cl)cc(Cl)c1 ZINC000000100910 563226035 /nfs/dbraw/zinc/22/60/35/563226035.db2.gz UUWUXQFTLDWNOU-NGYBGAFCSA-N -1 0 335.017 5.756 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cl)c(Cl)c1 ZINC000000100914 563225921 /nfs/dbraw/zinc/22/59/21/563225921.db2.gz MQUCNRGLRVIHAE-NGYBGAFCSA-N -1 0 335.017 5.756 50 30 EKEARM C/C(=N\Cc1ccccc1Cl)c1cc(Cl)cc(Cl)c1[O-] ZINC000000130781 563238307 /nfs/dbraw/zinc/23/83/07/563238307.db2.gz PTCXRIBAPLMUDR-DJKKODMXSA-N -1 0 328.626 5.362 50 30 EKEARM N#CCC(=O)c1cccc(CSc2cccc(C(F)(F)F)c2)c1 ZINC000000149808 258047763 /nfs/dbraw/zinc/04/77/63/258047763.db2.gz LOMHHLANDQPQSF-UHFFFAOYSA-N -1 0 335.350 5.094 50 30 EKEARM C[C@H]1C/C(=N\N=C\c2cc(Cl)cc(Cl)c2[O-])c2ccccc21 ZINC000000164961 563249161 /nfs/dbraw/zinc/24/91/61/563249161.db2.gz DEIJNYLNSAXKKD-TYMFGHGZSA-N -1 0 333.218 5.029 50 30 EKEARM Cc1ccc2cc(/N=C/c3cc(Cl)cc(Cl)c3[O-])ccc2n1 ZINC000000224016 563988911 /nfs/dbraw/zinc/98/89/11/563988911.db2.gz DWHASLZJLFGMHD-AWQFTUOYSA-N -1 0 331.202 5.306 50 30 EKEARM Cc1c(Cl)c(C)c(/C=N/c2ccccc2)c([O-])c1Br ZINC000000226523 563988944 /nfs/dbraw/zinc/98/89/44/563988944.db2.gz PKAKVBGYAJQIDS-QGMBQPNBSA-N -1 0 338.632 5.176 50 30 EKEARM Cc1cccc2oc(-c3cc(/N=C/c4ccccc4)ccc3[O-])nc21 ZINC000000226570 563988974 /nfs/dbraw/zinc/98/89/74/563988974.db2.gz GGGMRWHOMDTIJZ-LPYMAVHISA-N -1 0 328.371 5.259 50 30 EKEARM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccc(Cl)c2Cl)c1[O-] ZINC000000226650 209497057 /nfs/dbraw/zinc/49/70/57/209497057.db2.gz BIRQUZYFFOFZAP-UBKPWBPPSA-N -1 0 345.569 5.011 50 30 EKEARM Cc1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1C ZINC000000226724 563988940 /nfs/dbraw/zinc/98/89/40/563988940.db2.gz SSVIVWQDRXOURB-QGMBQPNBSA-N -1 0 338.632 5.176 50 30 EKEARM [O-]c1ccc(/N=C/c2ccccc2)cc1-c1nc2ccccc2s1 ZINC000000266096 563989941 /nfs/dbraw/zinc/98/99/41/563989941.db2.gz YDPOVHKENNDPET-FYJGNVAPSA-N -1 0 330.412 5.420 50 30 EKEARM [O-]c1ccc(/N=C/c2ccccc2O)cc1-c1nc2ccccc2s1 ZINC000000266100 563268767 /nfs/dbraw/zinc/26/87/67/563268767.db2.gz UZEHMVRGLARGHX-CIAFOILYSA-N -1 0 346.411 5.125 50 30 EKEARM CC(C)n1c2ccccc2nc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000000506331 564019514 /nfs/dbraw/zinc/01/95/14/564019514.db2.gz SLOTZDCKKUZJLB-AWQFTUOYSA-N -1 0 348.233 5.380 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCCC1 ZINC000000521805 135652017 /nfs/dbraw/zinc/65/20/17/135652017.db2.gz KWISICPXQQVLSO-CIAFOILYSA-N -1 0 349.261 5.440 50 30 EKEARM O=[N+]([O-])c1cc(/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1Cl ZINC000000587923 563352211 /nfs/dbraw/zinc/35/22/11/563352211.db2.gz MJLPCFQIJFRZDF-UBKPWBPPSA-N -1 0 345.569 5.011 50 30 EKEARM CCc1ccccc1-n1c(C)cc(/C=N/c2ccc(C(=O)[O-])cc2)c1C ZINC000000977419 209697430 /nfs/dbraw/zinc/69/74/30/209697430.db2.gz JNXKJLQXCLLESL-OEAKJJBVSA-N -1 0 346.430 5.105 50 30 EKEARM Oc1ccc(Cl)cc1/C=N/c1ccc2oc(-c3ccccc3)nc2c1 ZINC000001027980 563369377 /nfs/dbraw/zinc/36/93/77/563369377.db2.gz BLVXCLRETJEBAB-WSDLNYQXSA-N -1 0 348.789 5.604 50 30 EKEARM C[C@@H]1C/C(=N\N=C\c2cc(Cl)cc(Cl)c2[O-])c2ccccc21 ZINC000001037264 563369644 /nfs/dbraw/zinc/36/96/44/563369644.db2.gz DEIJNYLNSAXKKD-FNYPHWCXSA-N -1 0 333.218 5.029 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ncc(Cl)cc1Cl ZINC000001045292 563370103 /nfs/dbraw/zinc/37/01/03/563370103.db2.gz LVEZIUOQELFXOH-HAVNEIBRSA-N -1 0 336.005 5.151 50 30 EKEARM N#Cc1c(-c2ccccc2)cc(-c2ccc(-c3ccccc3)cc2)[n-]c1=O ZINC000001045809 564054200 /nfs/dbraw/zinc/05/42/00/564054200.db2.gz HELKPNGXOXBTMY-UHFFFAOYSA-N -1 0 348.405 5.248 50 30 EKEARM [O-]c1ccc(/N=C/c2ccccc2Cl)cc1-c1nc2ccccc2o1 ZINC000001510950 564075015 /nfs/dbraw/zinc/07/50/15/564075015.db2.gz JJXPWMCPFZYGEM-WSDLNYQXSA-N -1 0 348.789 5.604 50 30 EKEARM CCCCCCCCOc1ccc(C(=O)c2ccccc2)c([O-])c1 ZINC000001635640 563398178 /nfs/dbraw/zinc/39/81/78/563398178.db2.gz QUAMTGJKVDWJEQ-UHFFFAOYSA-N -1 0 326.436 5.363 50 30 biogenic,in-man EKEARM CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1 ZINC000001760476 563409872 /nfs/dbraw/zinc/40/98/72/563409872.db2.gz KWXICGTUELOLSQ-UHFFFAOYSA-N -1 0 326.502 5.397 50 30 endogenous,in-man EKEARM [O-]c1ccc(/N=C/c2ccccc2F)cc1-c1nc2ccccc2s1 ZINC000001952406 564090361 /nfs/dbraw/zinc/09/03/61/564090361.db2.gz DPGRTJXPFCUWII-WSDLNYQXSA-N -1 0 348.402 5.559 50 30 EKEARM CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-] ZINC000002014249 520016443 /nfs/dbraw/zinc/01/64/43/520016443.db2.gz WBIQQQGBSDOWNP-UHFFFAOYSA-N -1 0 326.502 5.397 50 30 endogenous,in-man EKEARM CCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)[O-])cc2)cc1 ZINC000002022912 520070426 /nfs/dbraw/zinc/07/04/26/520070426.db2.gz FMEJYQSHWHPSHF-UHFFFAOYSA-N -1 0 340.419 5.117 50 30 EKEARM Oc1ccc(/C=N/c2nc3c(s2)CCCCCCCCCC3)cc1 ZINC000002220332 564124027 /nfs/dbraw/zinc/12/40/27/564124027.db2.gz SXBOAJQKZSLWSJ-RCCKNPSSSA-N -1 0 342.508 5.819 50 30 EKEARM CCCCCCCCOc1ccc2cc(C(=O)[O-])ccc2c1Cl ZINC000002383807 258049669 /nfs/dbraw/zinc/04/96/69/258049669.db2.gz LPKKPFUMUYIKGA-UHFFFAOYSA-N -1 0 334.843 5.931 50 30 EKEARM CCCCCCCCCOc1ccc(-c2ccc(C(=O)[O-])cc2)cc1 ZINC000002383838 209846453 /nfs/dbraw/zinc/84/64/53/209846453.db2.gz ZJOASXAQGXPXKX-UHFFFAOYSA-N -1 0 340.463 6.181 50 30 EKEARM S=c1[n-]nc(C2CCCCC2)n1N=Cc1cccc2ccccc12 ZINC000002509408 564117915 /nfs/dbraw/zinc/11/79/15/564117915.db2.gz WTNOMLFKTQRQHC-DEDYPNTBSA-N -1 0 336.464 5.024 50 30 EKEARM CCCCCCCCOc1ccc(-c2ccc(C(=O)[O-])cc2)cc1 ZINC000002557057 563440923 /nfs/dbraw/zinc/44/09/23/563440923.db2.gz YNBBQLUKHHSKPW-UHFFFAOYSA-N -1 0 326.436 5.791 50 30 EKEARM CCCCCCCc1ccc(CNc2ccc(C(=O)[O-])cc2)cc1 ZINC000002576514 258049944 /nfs/dbraw/zinc/04/99/44/258049944.db2.gz PBJUDEORALAIGE-UHFFFAOYSA-N -1 0 325.452 5.510 50 30 EKEARM CCCCCCCc1ccc(-c2cc(C(=O)[O-])c3ccccc3n2)o1 ZINC000002789211 209914495 /nfs/dbraw/zinc/91/44/95/209914495.db2.gz GZFLLSACDSMVBT-UHFFFAOYSA-N -1 0 337.419 5.706 50 30 EKEARM CC(C)Sc1sc(C(=O)[O-])c(-c2ccc(Cl)cc2)c1C#N ZINC000003045711 564154620 /nfs/dbraw/zinc/15/46/20/564154620.db2.gz LZPDVGLUWXGLPV-UHFFFAOYSA-N -1 0 337.853 5.139 50 30 EKEARM CCCCCCCCc1c2ccccc2c2ccccc2c1C(=O)[O-] ZINC000003114387 209965027 /nfs/dbraw/zinc/96/50/27/209965027.db2.gz FAEWNCHZTILCEK-UHFFFAOYSA-N -1 0 334.459 6.594 50 30 EKEARM N#Cc1c(=O)[n-]c(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1 ZINC000004024985 564160099 /nfs/dbraw/zinc/16/00/99/564160099.db2.gz ZAFATSGLGPFVPK-UHFFFAOYSA-N -1 0 341.197 5.300 50 30 EKEARM CCN(CC)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])cc1 ZINC000004043645 210107937 /nfs/dbraw/zinc/10/79/37/210107937.db2.gz TUXVYUCFGNWJBA-LFIBNONCSA-N -1 0 345.442 5.288 50 30 EKEARM O=C(/C=C/c1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1[O-] ZINC000004252617 210153872 /nfs/dbraw/zinc/15/38/72/210153872.db2.gz WWLYABRIEBRVJG-ZZXKWVIFSA-N -1 0 327.594 5.249 50 30 EKEARM O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])c(Cl)c1 ZINC000004299691 210163392 /nfs/dbraw/zinc/16/33/92/210163392.db2.gz GAQFJIIBQPHCEE-UBKPWBPPSA-N -1 0 345.569 5.011 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1C=NNc1cccc(C(F)(F)F)c1 ZINC000004323702 210169868 /nfs/dbraw/zinc/16/98/68/210169868.db2.gz TVJWQWUPUAZLMR-IFRROFPPSA-N -1 0 349.139 5.164 50 30 EKEARM CC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000004547090 210218810 /nfs/dbraw/zinc/21/88/10/210218810.db2.gz PDXPKVBKYBKSDK-VXLYETTFSA-N -1 0 332.787 5.002 50 30 EKEARM O=C1C(=O)C(CC[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)=C([O-])c2ccccc21 ZINC000004552443 564063144 /nfs/dbraw/zinc/06/31/44/564063144.db2.gz ZNPDNWVMVQPDRC-HRCADAONSA-N -1 0 338.447 5.264 50 30 EKEARM O=C1C(=O)C(CC[C@@H]2CC[C@H]3CCCC[C@@H]3C2)=C([O-])c2ccccc21 ZINC000004552445 564063154 /nfs/dbraw/zinc/06/31/54/564063154.db2.gz ZNPDNWVMVQPDRC-ARFHVFGLSA-N -1 0 338.447 5.264 50 30 EKEARM O=C(/C=C/c1ccc(Cl)cc1Cl)c1cc(Cl)ccc1[O-] ZINC000004722705 210260117 /nfs/dbraw/zinc/26/01/17/210260117.db2.gz BKAQLPYRQWWKRT-GORDUTHDSA-N -1 0 327.594 5.249 50 30 EKEARM CC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2ccc([N+](=O)[O-])s2)c1 ZINC000004738192 210263696 /nfs/dbraw/zinc/26/36/96/210263696.db2.gz PLSGYORYOQMUEJ-CAOOACKPSA-N -1 0 338.816 5.063 50 30 EKEARM CCc1ccc(-n2c(C)cc(/C=N/c3ccc(C(=O)[O-])cc3)c2C)cc1 ZINC000004738894 210264622 /nfs/dbraw/zinc/26/46/22/210264622.db2.gz YUTMQGUESPMDSC-OEAKJJBVSA-N -1 0 346.430 5.105 50 30 EKEARM O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1[O-] ZINC000004812781 210284642 /nfs/dbraw/zinc/28/46/42/210284642.db2.gz PVJIQEOVQSCJKX-UXBLZVDNSA-N -1 0 343.209 5.748 50 30 biogenic,in-vitro EKEARM C=CCCCCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000004822528 210287782 /nfs/dbraw/zinc/28/77/82/210287782.db2.gz APBCNLYLPJQPGB-UHFFFAOYSA-N -1 0 338.576 7.669 50 30 EKEARM [O-]c1c(C=NN(c2ccccc2)c2ccccc2)sc2ccccc12 ZINC000004833716 210292480 /nfs/dbraw/zinc/29/24/80/210292480.db2.gz KJHNDQKPOSIKJE-PXLXIMEGSA-N -1 0 344.439 5.779 50 30 EKEARM CC(C)(C)C1=CC(=Nc2ccccc2[S-])C=C(C(C)(C)C)C1=O ZINC000004834302 210291725 /nfs/dbraw/zinc/29/17/25/210291725.db2.gz GCQMTPRTHQSYBD-UHFFFAOYSA-N -1 0 327.493 5.576 50 30 EKEARM O=C([O-])c1cc(N=NC2CCC(c3ccccc3)CC2)ccc1Cl ZINC000004926244 210325908 /nfs/dbraw/zinc/32/59/08/210325908.db2.gz KCVRIRMILQGZQM-UHFFFAOYSA-N -1 0 342.826 5.164 50 30 EKEARM O=C([O-])c1ccc(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1 ZINC000005344507 564005953 /nfs/dbraw/zinc/00/59/53/564005953.db2.gz HDHPZPZPKPXGOT-RGVLZGJSSA-N -1 0 325.751 5.049 50 30 EKEARM Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(C)c(C)c1 ZINC000005532442 201655012 /nfs/dbraw/zinc/65/50/12/201655012.db2.gz SPRNRAQRZSMTBG-YDZHTSKRSA-N -1 0 346.430 5.160 50 30 EKEARM CC1=CC(=O)C(C(=N[O-])c2ccccc2)=CC1=NNc1ccccc1 ZINC000005538669 563537631 /nfs/dbraw/zinc/53/76/31/563537631.db2.gz RFPIRUZZTBPUQZ-VWXSODCQSA-N -1 0 331.375 5.343 50 30 EKEARM CCc1ccc(-n2c(C)cc(/C=N/c3cccc(C(=O)[O-])c3)c2C)cc1 ZINC000005823281 563551488 /nfs/dbraw/zinc/55/14/88/563551488.db2.gz WXFQFGYWFJJAPX-OEAKJJBVSA-N -1 0 346.430 5.105 50 30 EKEARM CC(C)(C)c1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000006781513 563586022 /nfs/dbraw/zinc/58/60/22/563586022.db2.gz GBJYULADQNTVHK-DEDYPNTBSA-N -1 0 342.512 5.168 50 30 EKEARM CCCNc1c2ccccc2oc(=O)c1/N=C(\[O-])C1CCC(C)CC1 ZINC000006917533 210743466 /nfs/dbraw/zinc/74/34/66/210743466.db2.gz WPOVPKKADNRQRJ-UHFFFAOYSA-N -1 0 342.439 5.029 50 30 EKEARM CCCCCCCC/C=C/CCCCCCCCCCCC(=O)[O-] ZINC000006920375 564087246 /nfs/dbraw/zinc/08/72/46/564087246.db2.gz DPUOLQHDNGRHBS-MDZDMXLPSA-N -1 0 338.576 7.669 50 30 in-vivo EKEARM CCCCCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000006920377 201706727 /nfs/dbraw/zinc/70/67/27/201706727.db2.gz CKDDRHZIAZRDBW-UHFFFAOYSA-N -1 0 326.565 7.503 50 30 endogenous,in-man EKEARM CCCCCCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000006920378 574412769 /nfs/dbraw/zinc/41/27/69/574412769.db2.gz UKMSUNONTOPOIO-UHFFFAOYSA-N -1 0 340.592 7.893 50 30 endogenous,in-man EKEARM CCCCCCCCCCCCCCCCCC[P@@](=O)([O-])O ZINC000006921200 563591600 /nfs/dbraw/zinc/59/16/00/563591600.db2.gz FTMKAMVLFVRZQX-UHFFFAOYSA-N -1 0 334.481 6.426 50 30 in-vitro EKEARM CCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)[O-] ZINC000008034913 563619720 /nfs/dbraw/zinc/61/97/20/563619720.db2.gz AGKRHAILCPYNFH-DUQSFWPASA-N -1 0 336.560 7.301 50 30 aggregator EKEARM CCN(CC)c1ccc(/C=C/C(=O)c2c([O-])ccc3ccccc32)cc1 ZINC000008048263 564162399 /nfs/dbraw/zinc/16/23/99/564162399.db2.gz OHUQICOBZVVQIE-RVDMUPIBSA-N -1 0 345.442 5.288 50 30 EKEARM CCCCCCCC/C=C\CCCCCCCCCCCC(=O)[O-] ZINC000008220981 563623499 /nfs/dbraw/zinc/62/34/99/563623499.db2.gz DPUOLQHDNGRHBS-KTKRTIGZSA-N -1 0 338.576 7.669 50 30 endogenous,in-man EKEARM CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)[O-] ZINC000008234355 520005698 /nfs/dbraw/zinc/00/56/98/520005698.db2.gz ADFWQBGTDJIESE-UHFFFAOYSA-N -1 0 348.527 6.724 50 30 endogenous,in-man EKEARM CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)[O-] ZINC000008234358 519945930 /nfs/dbraw/zinc/94/59/30/519945930.db2.gz YXHVCZZLWZYHSA-FPLPWBNLSA-N -1 0 346.511 6.500 50 30 biogenic,in-vitro EKEARM CCCCCCCCCCCC(=O)Nc1cc(C(=O)[O-])ccc1C ZINC000008449917 563630481 /nfs/dbraw/zinc/63/04/81/563630481.db2.gz ZSJDAGHALXBLHJ-UHFFFAOYSA-N -1 0 333.472 5.553 50 30 EKEARM [O-]/N=C(\c1ccc(Cl)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl ZINC000008656020 564166228 /nfs/dbraw/zinc/16/62/28/564166228.db2.gz XLKFPTSFBIEJHV-ZNLOWLRUSA-N -1 0 340.637 5.629 50 30 EKEARM [O-]/N=C(\c1ccc(Cl)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl ZINC000008656028 564166217 /nfs/dbraw/zinc/16/62/17/564166217.db2.gz XLKFPTSFBIEJHV-SGFPKLHMSA-N -1 0 340.637 5.629 50 30 EKEARM CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)[O-] ZINC000008689963 563635738 /nfs/dbraw/zinc/63/57/38/563635738.db2.gz HPFXACZRFJDURI-KTKRTIGZSA-N -1 0 339.520 5.225 50 30 endogenous,in-man EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(Br)cc1 ZINC000013126835 563689677 /nfs/dbraw/zinc/68/96/77/563689677.db2.gz SCFYGKJRFQUEST-REZTVBANSA-N -1 0 345.023 5.212 50 30 EKEARM C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)[O-] ZINC000017198574 258016559 /nfs/dbraw/zinc/01/65/59/258016559.db2.gz QUVGEKPNSCFQIR-UTOQUPLUSA-N -1 0 342.479 6.052 50 30 biogenic,in-vitro EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/N=C1/C[C@@H](c2ccccc2)N=N1 ZINC000018121752 564018290 /nfs/dbraw/zinc/01/82/90/564018290.db2.gz SSLZZBFLKKIIFH-CVZQCJKPSA-N -1 0 347.205 5.029 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/N=C1/C[C@H](c2ccccc2)N=N1 ZINC000018121753 211982894 /nfs/dbraw/zinc/98/28/94/211982894.db2.gz SSLZZBFLKKIIFH-IBHNMFLHSA-N -1 0 347.205 5.029 50 30 EKEARM O=C([O-])c1cc(-c2ccc(/C=N\c3ccccc3)o2)ccc1Cl ZINC000021965849 212266644 /nfs/dbraw/zinc/26/66/44/212266644.db2.gz DGUDSLNHVBWNON-JAIQZWGSSA-N -1 0 325.751 5.049 50 30 EKEARM O=C(/C=C/c1cccc(F)c1)c1ccc(OCc2ccccc2)cc1[O-] ZINC000032502204 564161569 /nfs/dbraw/zinc/16/15/69/564161569.db2.gz YDPRUWAZZKLHBD-FMIVXFBMSA-N -1 0 348.373 5.006 50 30 EKEARM N#Cc1ccccc1-c1ccc(CSc2ccccc2C(=O)[O-])cc1 ZINC000032901717 563788404 /nfs/dbraw/zinc/78/84/04/563788404.db2.gz MYKPGWMMJSAECJ-UHFFFAOYSA-N -1 0 345.423 5.216 50 30 EKEARM CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)[O-])cc3)ccc21 ZINC000038493164 213211021 /nfs/dbraw/zinc/21/10/21/213211021.db2.gz OQVLOWLEEHYBJH-UHFFFAOYSA-N -1 0 332.443 5.134 50 30 in-vitro EKEARM CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)[O-] ZINC000049757222 258060647 /nfs/dbraw/zinc/06/06/47/258060647.db2.gz ZUBJEHHGZYTRPH-KTKRTIGZSA-N -1 0 348.549 5.843 50 30 EKEARM CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)[O-] ZINC000058541932 563946834 /nfs/dbraw/zinc/94/68/34/563946834.db2.gz DVSZKTAMJJTWFG-SKCDLICFSA-N -1 0 328.496 6.549 50 30 EKEARM CCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-] ZINC000059909452 214626121 /nfs/dbraw/zinc/62/61/21/214626121.db2.gz XGIPGWJHNHEEAL-UHFFFAOYSA-N -1 0 342.520 5.876 50 30 EKEARM CCCCCCCCCCC#CC#CCCCCCCCCC(=O)[O-] ZINC000060118279 563949675 /nfs/dbraw/zinc/94/96/75/563949675.db2.gz DIEDVCMBPCRJFQ-UHFFFAOYSA-N -1 0 346.555 6.729 50 30 EKEARM CCCCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000078041134 203409245 /nfs/dbraw/zinc/40/92/45/203409245.db2.gz CZZRHFGUPKTZOC-INIZCTEOSA-N -1 0 343.508 5.275 50 30 EKEARM CCCCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000078041135 217013802 /nfs/dbraw/zinc/01/38/02/217013802.db2.gz CZZRHFGUPKTZOC-MRXNPFEDSA-N -1 0 343.508 5.275 50 30 EKEARM CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[O-] ZINC000081145140 217364547 /nfs/dbraw/zinc/36/45/47/217364547.db2.gz HWLBIEAKJSRKOD-UHFFFAOYSA-N -1 0 342.520 5.876 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccccc1Br ZINC000086040927 563974045 /nfs/dbraw/zinc/97/40/45/563974045.db2.gz LBPUMLHHHQAJBK-REZTVBANSA-N -1 0 345.023 5.212 50 30 EKEARM COc1ccc(Cl)cc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000086040932 563974061 /nfs/dbraw/zinc/97/40/61/563974061.db2.gz ZPKBPIZLAPFATC-CNHKJKLMSA-N -1 0 330.598 5.112 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cc(Cl)ccc1Cl ZINC000086040936 563974075 /nfs/dbraw/zinc/97/40/75/563974075.db2.gz FROKKCYNMHEKOZ-NGYBGAFCSA-N -1 0 335.017 5.756 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cccc(Cl)c1Cl ZINC000086040940 563974092 /nfs/dbraw/zinc/97/40/92/563974092.db2.gz ZMOOJZRFTGIWKJ-NGYBGAFCSA-N -1 0 335.017 5.756 50 30 EKEARM CCCCCCCCCc1ccc(Nc2ccccc2C(=O)[O-])cc1 ZINC000095696372 520031287 /nfs/dbraw/zinc/03/12/87/520031287.db2.gz WAQPFSSFGPXXEK-UHFFFAOYSA-N -1 0 339.479 6.422 50 30 EKEARM C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)C(=O)CC[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000095913725 564066343 /nfs/dbraw/zinc/06/63/43/564066343.db2.gz JSVFSMMYZKBYGK-JVRYAFQOSA-N -1 0 344.495 5.165 50 30 biogenic,in-vitro EKEARM CCCCCCCCCCCCCCCCNC(=O)CCC(=O)[O-] ZINC000096021860 563977924 /nfs/dbraw/zinc/97/79/24/563977924.db2.gz KHXMBINBXPYXJG-UHFFFAOYSA-N -1 0 341.536 5.449 50 30 EKEARM CC(=O)c1ccc(Cl)c(N=Cc2cc(Cl)cc(Cl)c2[O-])c1 ZINC000096425649 218794446 /nfs/dbraw/zinc/79/44/46/218794446.db2.gz RZCHRSXEBHTAPB-FBCYGCLPSA-N -1 0 342.609 5.306 50 30 EKEARM CCCCCCCCCCCCCCCCNC(=O)/C=C/C(=O)[O-] ZINC000097944188 219062895 /nfs/dbraw/zinc/06/28/95/219062895.db2.gz BBTWPENPOIZEIL-WUKNDPDISA-N -1 0 339.520 5.225 50 30 EKEARM CCCCCCCCNc1nc(-c2ccccc2)c(CC(=O)[O-])s1 ZINC000098050276 219073768 /nfs/dbraw/zinc/07/37/68/219073768.db2.gz BRJNTJXBKBOOFQ-UHFFFAOYSA-N -1 0 346.496 5.210 50 30 EKEARM CCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1 ZINC000100064260 257911044 /nfs/dbraw/zinc/91/10/44/257911044.db2.gz BMQJZPIGHPAOAT-UHFFFAOYSA-N -1 0 334.500 6.465 50 30 EKEARM CCCCCCCCCCCCCCCC(=O)NCCC(=O)[O-] ZINC000100304829 219096048 /nfs/dbraw/zinc/09/60/48/219096048.db2.gz PBNCOWXLJUECKQ-UHFFFAOYSA-N -1 0 327.509 5.059 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCC1 ZINC000100314385 563992160 /nfs/dbraw/zinc/99/21/60/563992160.db2.gz OBRPTBMTKGIPQL-RGVLZGJSSA-N -1 0 335.234 5.050 50 30 EKEARM CCCCCCCOc1ccc(C(=O)CCCCCC(=O)[O-])cc1 ZINC000100328440 203993260 /nfs/dbraw/zinc/99/32/60/203993260.db2.gz YDHYLWRJESQARN-UHFFFAOYSA-N -1 0 334.456 5.254 50 30 EKEARM CCCCCCCOc1ccc(C(=O)CCCCCCC(=O)[O-])cc1 ZINC000100329056 563982566 /nfs/dbraw/zinc/98/25/66/563982566.db2.gz BTYQSVLJBQIKKW-UHFFFAOYSA-N -1 0 348.483 5.644 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cccc(Br)c1 ZINC000100456874 563982623 /nfs/dbraw/zinc/98/26/23/563982623.db2.gz NELPGSUOVURHAO-REZTVBANSA-N -1 0 345.023 5.212 50 30 EKEARM [O-]/N=C(\c1ccc(Cl)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl ZINC000100467621 219099984 /nfs/dbraw/zinc/09/99/84/219099984.db2.gz XLKFPTSFBIEJHV-FUGRWSRWSA-N -1 0 340.637 5.629 50 30 EKEARM [O-]/N=C(\c1ccc(Cl)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl ZINC000100467625 563992454 /nfs/dbraw/zinc/99/24/54/563992454.db2.gz XLKFPTSFBIEJHV-YMYNOVCJSA-N -1 0 340.637 5.629 50 30 EKEARM CCCCCCCCCCCCc1ccc([C@H](C)CC(=O)[O-])cc1 ZINC000100659171 219103578 /nfs/dbraw/zinc/10/35/78/219103578.db2.gz FQCRJPWOOPFKRJ-LJQANCHMSA-N -1 0 332.528 6.728 50 30 EKEARM CCCCCCCCCCCCc1ccc([C@@H](C)CC(=O)[O-])cc1 ZINC000100659173 219103713 /nfs/dbraw/zinc/10/37/13/219103713.db2.gz FQCRJPWOOPFKRJ-IBGZPJMESA-N -1 0 332.528 6.728 50 30 EKEARM CCCCCCCCCCCCOc1ccc(Cl)cc1C(=O)[O-] ZINC000100666389 520012391 /nfs/dbraw/zinc/01/23/91/520012391.db2.gz YYMSSJDFJQWJHA-UHFFFAOYSA-N -1 0 340.891 6.338 50 30 EKEARM [O-]c1ccc(/N=C/c2cccs2)cc1-c1nc2ccccc2s1 ZINC000100702156 219104317 /nfs/dbraw/zinc/10/43/17/219104317.db2.gz JHDASQOZTHQCHV-YBFXNURJSA-N -1 0 336.441 5.481 50 30 EKEARM CCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000100813548 519988215 /nfs/dbraw/zinc/98/82/15/519988215.db2.gz YXMPCGHLQIKNGJ-UHFFFAOYSA-N -1 0 347.499 6.024 50 30 EKEARM CCCCCCCCCCCCCCCc1cc([O-])ccc1[N+](=O)[O-] ZINC000100815602 564076297 /nfs/dbraw/zinc/07/62/97/564076297.db2.gz FMCPBIUWCHGIMT-UHFFFAOYSA-N -1 0 349.515 6.934 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/N=C1\C[C@@H](c2ccccc2)N=N1 ZINC000100825126 563982773 /nfs/dbraw/zinc/98/27/73/563982773.db2.gz SSLZZBFLKKIIFH-NEBSTMCYSA-N -1 0 347.205 5.029 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/N=C1\C[C@H](c2ccccc2)N=N1 ZINC000100825127 219108036 /nfs/dbraw/zinc/10/80/36/219108036.db2.gz SSLZZBFLKKIIFH-XJTBTYHLSA-N -1 0 347.205 5.029 50 30 EKEARM CC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2cc(Cl)ccc2O)c1 ZINC000100925547 204000136 /nfs/dbraw/zinc/00/01/36/204000136.db2.gz XSEQIKNBOQYROH-AWQFTUOYSA-N -1 0 338.234 5.453 50 30 EKEARM CCCCCCCCCCCCCCCc1ccc([N+](=O)[O-])c([O-])c1 ZINC000100971629 257910963 /nfs/dbraw/zinc/91/09/63/257910963.db2.gz UGXPHFZVHAMBSS-UHFFFAOYSA-N -1 0 349.515 6.934 50 30 EKEARM CCCCCCCCSCCCCCCCCCCC(=O)[O-] ZINC000101012039 219113603 /nfs/dbraw/zinc/11/36/03/219113603.db2.gz PIHFPIJGGRUFEO-UHFFFAOYSA-N -1 0 330.578 6.676 50 30 EKEARM CCCCCCCCCCCCc1ccc(C([O-])=CC(=O)OC)cc1 ZINC000101016124 564177724 /nfs/dbraw/zinc/17/77/24/564177724.db2.gz XTHNTLJOQDIBRV-UHFFFAOYSA-N -1 0 346.511 5.896 50 30 EKEARM CCCCCCCCCCCCCCOc1cccc(C(=O)[O-])c1 ZINC000101016498 520007285 /nfs/dbraw/zinc/00/72/85/520007285.db2.gz PWLBFQWCBALQGW-UHFFFAOYSA-N -1 0 334.500 6.465 50 30 EKEARM CCCCCCCCCCCCCCCCCCOCC(=O)[O-] ZINC000101022834 219114765 /nfs/dbraw/zinc/11/47/65/219114765.db2.gz NLXYWIJVTUKZQH-UHFFFAOYSA-N -1 0 328.537 6.349 50 30 EKEARM CCCCCCCCCCCC(=O)Sc1n[n-]c(=S)s1 ZINC000101358399 563983021 /nfs/dbraw/zinc/98/30/21/563983021.db2.gz RSJUHVYHWCRGLB-UHFFFAOYSA-N -1 0 332.560 5.740 50 30 EKEARM O=[N+]([O-])c1ccc(/N=C/c2c(O)ccc3ccccc23)c2ccccc21 ZINC000103751677 219322835 /nfs/dbraw/zinc/32/28/35/219322835.db2.gz IGQWZYZNJULXSF-LPYMAVHISA-N -1 0 342.354 5.357 50 30 EKEARM CCCCCCCCCCCCCCCCCC[C@@H](CC)C(=O)[O-] ZINC000105406338 563983737 /nfs/dbraw/zinc/98/37/37/563983737.db2.gz MBFSRSJRTRVYJN-OAQYLSRUSA-N -1 0 340.592 7.749 50 30 EKEARM CCCCCCCCCCCCCCCCCC[C@H](CC)C(=O)[O-] ZINC000105406340 219495151 /nfs/dbraw/zinc/49/51/51/219495151.db2.gz MBFSRSJRTRVYJN-NRFANRHFSA-N -1 0 340.592 7.749 50 30 EKEARM O=[N+]([O-])c1cc(N=Cc2cc(Cl)cc(Cl)c2[O-])ccc1Cl ZINC000252461435 564118727 /nfs/dbraw/zinc/11/87/27/564118727.db2.gz MJLPCFQIJFRZDF-UHFFFAOYSA-N -1 0 345.569 5.011 50 30 EKEARM Cc1ccc(N=Cc2ccc(C=Nc3ccc(C)cc3O)cc2)c(O)c1 ZINC000252462306 564118740 /nfs/dbraw/zinc/11/87/40/564118740.db2.gz RJLOCNPQZKBGPG-UHFFFAOYSA-N -1 0 344.414 5.216 50 30 EKEARM [O-]c1c(Cl)cc(Cl)cc1C=Nc1cc(Cl)cc(Cl)c1 ZINC000252462614 564132109 /nfs/dbraw/zinc/13/21/09/564132109.db2.gz UUWUXQFTLDWNOU-UHFFFAOYSA-N -1 0 335.017 5.756 50 30 EKEARM CC(=NO)c1sc2nc(-c3ccccc3)c(-c3ccccc3)n2c1C ZINC000252613764 564121959 /nfs/dbraw/zinc/12/19/59/564121959.db2.gz JDWGYYULSFYGCP-UHFFFAOYSA-N -1 0 347.443 5.236 50 30 EKEARM O=C1C(=O)C(CC[C@@H]2CC[C@H]3CCCC[C@H]3C2)=C([O-])c2ccccc21 ZINC000254385033 564115965 /nfs/dbraw/zinc/11/59/65/564115965.db2.gz ZNPDNWVMVQPDRC-XHSDSOJGSA-N -1 0 338.447 5.264 50 30 EKEARM