smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C=C([O-])C(=O)C(c2c[nH]c3c2cccc3F)C1=O ZINC000043833777 175115136 /nfs/dbraw/zinc/11/51/36/175115136.db2.gz PATVLGNVRIVXBM-UHFFFAOYSA-N -1 0 273.219 2.170 1 30 CEEFRM O=C1Cc2cc(-c3cccs3)ccc2C(=O)N1[O-] ZINC000073200051 176461354 /nfs/dbraw/zinc/46/13/54/176461354.db2.gz SNPJDIINXHTFJD-UHFFFAOYSA-N -1 0 259.286 2.329 1 30 CEEFRM N#Cc1c2[n-]ncn2c(=S)nc1-c1ccc(F)cc1 ZINC000096932368 185131811 /nfs/dbraw/zinc/13/18/11/185131811.db2.gz DRUPHLAPWCPGMF-UHFFFAOYSA-N -1 0 271.280 2.091 1 30 CEEFRM CC1(C)OC(=O)C(C=Nc2cccc(C(=O)[O-])c2)C(=O)O1 ZINC000006498256 170207279 /nfs/dbraw/zinc/20/72/79/170207279.db2.gz WCPIQAIIIVPSSD-VIZOYTHASA-N -1 0 291.259 2.166 1 30 CEEFRM O=[S@]1N=C(Cc2cc3cc(Cl)ccc3o2)[N-]O1 ZINC000040505227 174301742 /nfs/dbraw/zinc/30/17/42/174301742.db2.gz LXAQLNYSBDCEDZ-KRWDZBQOSA-N -1 0 270.697 2.141 1 30 CEEFRM CCCCCC[C@@H](C#CC(=O)[O-])O/C=C/C(=O)OC ZINC000049784673 175498804 /nfs/dbraw/zinc/49/88/04/175498804.db2.gz GHBOMXJJWAHORR-IIANPFDCSA-N -1 0 268.309 2.117 1 30 CEEFRM O=C(/C=C/c1cc(O)ccc1O)c1ccc(O)cc1[O-] ZINC000039023199 174161943 /nfs/dbraw/zinc/16/19/43/174161943.db2.gz SCYSZHQHDOOZQM-ORCRQEGFSA-N -1 0 272.256 2.405 1 30 CEEFRM O=[S@@]1N=C(Cc2cc3cc(Cl)ccc3o2)[N-]O1 ZINC000040505230 174301728 /nfs/dbraw/zinc/30/17/28/174301728.db2.gz LXAQLNYSBDCEDZ-QGZVFWFLSA-N -1 0 270.697 2.141 1 30 CEEFRM CC(=O)C1=C([O-])C(=Cc2ccc(O)cc2)SC1=O ZINC000043300418 175001201 /nfs/dbraw/zinc/00/12/01/175001201.db2.gz LSFUKRSRYPGFIO-POHAHGRESA-N -1 0 262.286 2.408 1 30 CEEFRM COC(=O)c1cccc(Nc2s[n-]c(=O)c2C#N)c1 ZINC000040566009 174337620 /nfs/dbraw/zinc/33/76/20/174337620.db2.gz COROHTXLUARPRB-UHFFFAOYSA-N -1 0 275.289 2.251 1 30 CEEFRM C#CCn1cc(C(=O)[O-])c(=O)c2ccc(C(F)(F)F)cc21 ZINC000096934454 185132909 /nfs/dbraw/zinc/13/29/09/185132909.db2.gz SMPOZEQZYSHCGS-UHFFFAOYSA-N -1 0 295.216 2.352 1 30 CEEFRM Cc1nn2c([n-]1)c(C#N)c(-c1ccc(F)cc1)nc2=S ZINC000096932755 185132187 /nfs/dbraw/zinc/13/21/87/185132187.db2.gz BZOFWJGKKNGVRG-UHFFFAOYSA-N -1 0 285.307 2.399 1 30 CEEFRM Cc1[n-]n2c(nc(C)c(Cc3ccccc3)c2=O)c1C#N ZINC000100447255 256701893 /nfs/dbraw/zinc/70/18/93/256701893.db2.gz ZJBLDVUOUOEODE-UHFFFAOYSA-N -1 0 278.315 2.102 3 30 CEEFRM O=C1/C(=N\[O-])c2ccccc2N1Cc1cccc([N+](=O)[O-])c1 ZINC000003994182 169927754 /nfs/dbraw/zinc/92/77/54/169927754.db2.gz QQQLWPCOWBHGJB-PEZBUJJGSA-N -1 0 297.270 2.320 1 30 CEEFRM C[C@@H](CS)C(=O)N(CC(=O)[O-])CC1CCCCC1 ZINC000028259232 171554686 /nfs/dbraw/zinc/55/46/86/171554686.db2.gz UKNCFSICPZBWSN-JTQLQIEISA-N -1 0 273.398 2.046 1 30 CEEFRM CC1=C(C)C(=O)C(CC[C@](C)(O)CCC(=O)[O-])=C(C)C1=O ZINC000085999388 571792879 /nfs/dbraw/zinc/79/28/79/571792879.db2.gz LRYFTDGIIUTFFA-INIZCTEOSA-N -1 0 294.347 2.187 1 30 endogenous,in-man CEEFRM Cc1ccc2c3c1C(=O)C(=O)C(C)=C3OC[C@H]2CC(=O)[O-] ZINC000028371334 171557097 /nfs/dbraw/zinc/55/70/97/171557097.db2.gz KMKIPNCWIFCOET-SECBINFHSA-N -1 0 286.283 2.080 1 30 CEEFRM [O-]/N=C1/c2ccc(Cl)cc2OC[C@H]1n1ccnc1 ZINC000040762367 174397202 /nfs/dbraw/zinc/39/72/02/174397202.db2.gz CMOFHCBGGVIUJH-ZYUPPKHXSA-N -1 0 263.684 2.349 1 30 CEEFRM COc1ccc(OC)c2c1C(=O)C([O-])=C(Cl)C2=O ZINC000005724394 170133076 /nfs/dbraw/zinc/13/30/76/170133076.db2.gz XJLYOYNTPBJMJX-UHFFFAOYSA-N -1 0 268.652 2.091 1 30 CEEFRM C[C@@H](CS)C(=O)N1c2ccc(Cl)cc2C[C@H]1C(=O)[O-] ZINC000028264447 171555059 /nfs/dbraw/zinc/55/50/59/171555059.db2.gz SZJOBRZDAKBZPA-CPCISQLKSA-N -1 0 299.779 2.248 1 30 CEEFRM N#Cc1c(=O)[n-]sc1Nc1cccc([N+](=O)[O-])c1 ZINC000040567722 174338118 /nfs/dbraw/zinc/33/81/18/174338118.db2.gz GBXLUSPIADSJRX-UHFFFAOYSA-N -1 0 262.250 2.372 1 30 CEEFRM O=C([O-])CCc1ccc(C#Cc2ncccc2[N+](=O)[O-])cc1 ZINC000072117075 176318814 /nfs/dbraw/zinc/31/88/14/176318814.db2.gz DNJHYWBKNABYNC-UHFFFAOYSA-N -1 0 296.282 2.407 1 30 CEEFRM CC=CC=CC=C(C)C=CC(=O)C1=C([O-])CNC1=O ZINC000014685267 560224329 /nfs/dbraw/zinc/22/43/29/560224329.db2.gz JJFGJQNWIJPCAN-AJOOJNDDSA-N -1 0 259.305 2.132 1 30 in-vitro CEEFRM O=C([O-])CSC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000032598287 304071785 /nfs/dbraw/zinc/07/17/85/304071785.db2.gz TYGPLSXFFOAKKS-UHFFFAOYSA-N -1 0 282.704 2.334 1 30 CEEFRM CC(C)n1nc(-c2ccc(C#N)c(O)c2)c2c1ncnc2N ZINC000008581948 170341993 /nfs/dbraw/zinc/34/19/93/170341993.db2.gz DHYADLCEAXMYPS-UHFFFAOYSA-N -1 0 294.318 2.234 1 30 CEEFRM C[C@H](CS)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1C(=O)[O-] ZINC000040466825 174274976 /nfs/dbraw/zinc/27/49/76/174274976.db2.gz HGYDAJUDLICDJO-WXHSDQCUSA-N -1 0 293.388 2.022 1 30 CEEFRM N#Cc1c(=O)[n-]sc1NCCc1ccc(O)cc1 ZINC000040567529 174337849 /nfs/dbraw/zinc/33/78/49/174337849.db2.gz SKYUFTPOUPLUMH-UHFFFAOYSA-N -1 0 261.306 2.081 1 30 CEEFRM CC1=CC(=O)c2c(C=O)c([O-])c(O)c(C(C)C)c2C1=O ZINC000001632370 571681006 /nfs/dbraw/zinc/68/10/06/571681006.db2.gz CERPPXZGSNEVMI-UHFFFAOYSA-N -1 0 274.272 2.359 1 30 endogenous,in-man CEEFRM CC1=C(C=CC(=O)[O-])C(=O)C(C)=C(Cc2cccnc2)C1=O ZINC000038153630 174134584 /nfs/dbraw/zinc/13/45/84/174134584.db2.gz FWYMXDCTWDZIGJ-AATRIKPKSA-N -1 0 297.310 2.050 1 30 CEEFRM C=CCCC([O-])=C([N+]#N)C([O-])=CC=C(O)c1ccccc1 ZINC000005940586 170158885 /nfs/dbraw/zinc/15/88/85/170158885.db2.gz CXZMPLLVNLLUQT-UHFFFAOYSA-N -1 0 284.315 2.425 1 30 CEEFRM C[C@]1(c2cccc(Br)c2)OC(C(=O)[O-])=CC1=O ZINC000038151367 174134339 /nfs/dbraw/zinc/13/43/39/174134339.db2.gz VMKNMLFSCDCNTE-GFCCVEGCSA-N -1 0 297.104 2.232 1 30 CEEFRM C#CCn1cc(C(=O)[O-])c(=O)c2cccc(C(F)(F)F)c21 ZINC000096934457 185132852 /nfs/dbraw/zinc/13/28/52/185132852.db2.gz NCZOYDBULWWXPU-UHFFFAOYSA-N -1 0 295.216 2.352 1 30 CEEFRM C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C(=O)[O-] ZINC000040834186 560078753 /nfs/dbraw/zinc/07/87/53/560078753.db2.gz ABRILZQPRHWMRY-JOAVWQPASA-N -1 0 294.391 2.369 1 30 biogenic,in-vitro CEEFRM CCn1cc(C(=O)C=C(O)C(=O)[O-])c2ccccc21 ZINC000101017306 185732180 /nfs/dbraw/zinc/73/21/80/185732180.db2.gz JDWQCRDGBHRWNI-GHXNOFRVSA-N -1 0 259.261 2.214 1 30 CEEFRM Cc1ccc(-c2ccc3c(c2)CC(=O)N([O-])C3=O)o1 ZINC000073200048 176461071 /nfs/dbraw/zinc/46/10/71/176461071.db2.gz XASHSPHXDMFQEA-UHFFFAOYSA-N -1 0 257.245 2.169 1 30 CEEFRM C[C@@H](CS)C(=O)N(CC(=O)[O-])C1CCCCCC1 ZINC000028262054 581094816 /nfs/dbraw/zinc/09/48/16/581094816.db2.gz BDYGMDMPZALDDI-JTQLQIEISA-N -1 0 273.398 2.188 1 30 CEEFRM N#Cc1cccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)[O-])c1 ZINC000025996015 171469512 /nfs/dbraw/zinc/46/95/12/171469512.db2.gz WGYULEMACRLMCI-LBPRGKRZSA-N -1 0 280.283 2.163 1 30 CEEFRM CC(C)[C@@H]1Oc2cc3oc(=O)ccc3cc2/C1=N/[O-] ZINC000101627200 276008231 /nfs/dbraw/zinc/00/82/31/276008231.db2.gz VYRMLCIFDGFKEL-RHIYTYFCSA-N -1 0 259.261 2.388 1 30 CEEFRM O=C1c2c(cc([O-])cc2O)OC1=C1C=CC(=O)CC1 ZINC000049110726 527120258 /nfs/dbraw/zinc/12/02/58/527120258.db2.gz PTISAXSQFMWXAK-AUWJEWJLSA-N -1 0 258.229 2.329 1 30 CEEFRM C=C/C(C)=C/[C@@]1(CC)SC([O-])=C(CC(N)=O)C1=O ZINC000013369740 560215192 /nfs/dbraw/zinc/21/51/92/560215192.db2.gz FSPWDWMBUOSEHQ-SBDDDAINSA-N -1 0 267.350 2.228 1 30 in-vitro CEEFRM N#Cc1ccc(C(=O)c2ccc3n2CC[C@H]3C(=O)[O-])cc1 ZINC000025995511 171469697 /nfs/dbraw/zinc/46/96/97/171469697.db2.gz SFQYBUKSWQDAMY-GFCCVEGCSA-N -1 0 280.283 2.163 1 30 CEEFRM C[C@H]1O[C@@H](CC(=O)[O-])CC2=C1C(=O)c1ccccc1C2=O ZINC000045339997 175361219 /nfs/dbraw/zinc/36/12/19/175361219.db2.gz VFSMYOQTRVFZER-RKDXNWHRSA-N -1 0 286.283 2.014 1 30 CEEFRM N#Cc1c(=O)[n-]c(SC[C@@H]2CO2)nc1-c1ccccc1 ZINC000096910364 185129014 /nfs/dbraw/zinc/12/90/14/185129014.db2.gz YCDJLQBONRDUES-JTQLQIEISA-N -1 0 285.328 2.212 1 30 CEEFRM C[C@@H]1CC[C@@H]2CC3=C(C(=O)[O-])[C@@](O)(C=O)C[C@@]31C2(C)C ZINC000085549041 290845338 /nfs/dbraw/zinc/84/53/38/290845338.db2.gz BGXFOVUAANXDIS-DEQYAXRXSA-N -1 0 278.348 2.164 1 30 biogenic,in-vitro CEEFRM C[C@H](CS)C(=O)N(CC(=O)[O-])C1CCCCCC1 ZINC000028262059 171554585 /nfs/dbraw/zinc/55/45/85/171554585.db2.gz BDYGMDMPZALDDI-SNVBAGLBSA-N -1 0 273.398 2.188 1 30 CEEFRM COCCSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000072118936 176319447 /nfs/dbraw/zinc/31/94/47/176319447.db2.gz DGXIONGICIXTBC-UHFFFAOYSA-N -1 0 287.344 2.047 1 30 CEEFRM NC(=O)/C(=N/[O-])C1=NC2(CCCCC2)Cc2ccccc21 ZINC000015188406 303234855 /nfs/dbraw/zinc/23/48/55/303234855.db2.gz QFRZZOJPRPSCKZ-XMHGGMMESA-N -1 0 285.347 2.050 2 30 CEEFRM O=C(/C=C\c1ccc(O)cc1O)c1ccc(O)cc1[O-] ZINC000095918972 290847707 /nfs/dbraw/zinc/84/77/07/290847707.db2.gz ZWTDXYUDJYDHJR-KXFIGUGUSA-N -1 0 272.256 2.405 1 30 biogenic,in-vitro CEEFRM CCCCCC[C@H](C#CC(=O)[O-])O/C=C/C(=O)OC ZINC000049784674 520125124 /nfs/dbraw/zinc/12/51/24/520125124.db2.gz GHBOMXJJWAHORR-HCRIHEDKSA-N -1 0 268.309 2.117 1 30 CEEFRM O=C([O-])c1ccccc1/C=N/NC(=S)NC1CCCC1 ZINC000013013432 170528491 /nfs/dbraw/zinc/52/84/91/170528491.db2.gz JRCZLMLUHOVCSS-OQLLNIDSSA-N -1 0 291.376 2.125 1 30 CEEFRM C[C@@H](c1ccc(F)cc1)[C@@H](CS)C(=O)N[C@@H](C)C(=O)[O-] ZINC000013735647 170584285 /nfs/dbraw/zinc/58/42/85/170584285.db2.gz JKWVBLJSYGPJLY-HOTUBEGUSA-N -1 0 299.367 2.065 1 30 CEEFRM Cc1c(C#N)c2nc3ccccc3n2c(O)c1CCC(=O)[O-] ZINC000008580760 170341781 /nfs/dbraw/zinc/34/17/81/170341781.db2.gz BNGLUFUDMHHURB-UHFFFAOYSA-N -1 0 295.298 2.390 1 30 CEEFRM C[C@]1(c2ccc(Cl)s2)OC(C(=O)[O-])=CC1=O ZINC000038151387 174134595 /nfs/dbraw/zinc/13/45/95/174134595.db2.gz OIUBTTBLZOOEFX-JTQLQIEISA-N -1 0 258.682 2.185 1 30 CEEFRM C[C@@H](NC(=O)[C@@H](CS)[C@@H](C)c1ccc(F)cc1)C(=O)[O-] ZINC000026017939 171470940 /nfs/dbraw/zinc/47/09/40/171470940.db2.gz JKWVBLJSYGPJLY-SBMIAAHKSA-N -1 0 299.367 2.065 1 30 CEEFRM CC(C)c1[n-][nH]c(=O)c1N=Nc1ccccc1Cl ZINC000049109715 519558659 /nfs/dbraw/zinc/55/86/59/519558659.db2.gz LDROHVOXONUDTC-UHFFFAOYSA-N -1 0 264.716 2.250 1 30 CEEFRM C=CCOC(=O)c1c([O-])c2ccc(Cl)cc2[nH]c1=O ZINC000013766819 170590975 /nfs/dbraw/zinc/59/09/75/170590975.db2.gz PSSUHISKKXDBJS-UHFFFAOYSA-N -1 0 279.679 2.230 1 30 CEEFRM CC(=O)/C=C/c1ccc(OCC(=O)[O-])cc1Cl ZINC000096912882 185129578 /nfs/dbraw/zinc/12/95/78/185129578.db2.gz JXLHTUYTIPSHNQ-NSCUHMNNSA-N -1 0 254.669 2.406 1 30 CEEFRM N#Cc1ccc(C(=O)Nc2cc(CO)cc(C(=O)[O-])c2)cc1 ZINC000027200079 171509723 /nfs/dbraw/zinc/50/97/23/171509723.db2.gz LRABECYIYYOVKK-UHFFFAOYSA-N -1 0 296.282 2.001 1 30 CEEFRM C[C@]1(c2cccc(Cl)c2)OC(C(=O)[O-])=CC1=O ZINC000034472269 171841143 /nfs/dbraw/zinc/84/11/43/171841143.db2.gz DCWNQFBOTWDFNR-GFCCVEGCSA-N -1 0 252.653 2.123 1 30 CEEFRM N#Cc1cc(O)c([O-])c(C(=O)NCc2ccc(F)cc2)c1 ZINC000072106838 176316391 /nfs/dbraw/zinc/31/63/91/176316391.db2.gz GDXITIFCBKXVPK-UHFFFAOYSA-N -1 0 286.262 2.039 1 30 CEEFRM CC(C)=CCC1=C([O-])C(O)C(C(=O)CC(C)C)=C1O ZINC000014441796 571706489 /nfs/dbraw/zinc/70/64/89/571706489.db2.gz PPIJHFDNRWNWJU-QMTHXVAHSA-N -1 0 266.337 2.330 1 30 endogenous,in-man CEEFRM C[C@@H](O)C#CC#CC#CC#CCCCCCCCC(=O)[O-] ZINC000003874275 169918675 /nfs/dbraw/zinc/91/86/75/169918675.db2.gz MTWGWIOCIREVRF-QGZVFWFLSA-N -1 0 284.355 2.196 1 30 endogenous,in-man CEEFRM CC1=C(C)C(=O)C(CC[C@@](C)(O)CCC(=O)[O-])=C(C)C1=O ZINC000085999391 571792841 /nfs/dbraw/zinc/79/28/41/571792841.db2.gz LRYFTDGIIUTFFA-MRXNPFEDSA-N -1 0 294.347 2.187 1 30 endogenous,in-man CEEFRM [O-]C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OCF ZINC000205425675 344528393 /nfs/dbraw/zinc/52/83/93/344528393.db2.gz SVWWFMTXCMYFNT-UHFFFAOYSA-N -1 0 282.058 2.310 2 30 CEEFRM CC(/C=C/[C@H]1C(CO)=CC(=O)CC1(C)C)=C/C(=O)[O-] ZINC000028900116 171580374 /nfs/dbraw/zinc/58/03/74/171580374.db2.gz BWNXAJSRVLNTQL-VAAUUJCMSA-N -1 0 264.321 2.107 1 30 CEEFRM C[C@H](CS)C(=O)N1c2ccc(Cl)cc2C[C@H]1C(=O)[O-] ZINC000028264452 171555074 /nfs/dbraw/zinc/55/50/74/171555074.db2.gz SZJOBRZDAKBZPA-HQJQHLMTSA-N -1 0 299.779 2.248 1 30 CEEFRM C[C@H](CS)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)[O-] ZINC000040640960 174364649 /nfs/dbraw/zinc/36/46/49/174364649.db2.gz OSDZSTWOPXXNAO-WXHSDQCUSA-N -1 0 299.436 2.434 1 30 CEEFRM CC(=CC1=C(C)C(=O)c2ccccc2C1=O)C(=O)[O-] ZINC000045283635 175353714 /nfs/dbraw/zinc/35/37/14/175353714.db2.gz AEPJFBXBUVEASX-BQYQJAHWSA-N -1 0 256.257 2.413 1 30 CEEFRM CC(C)[C@H]1Oc2cc3oc(=O)ccc3cc2/C1=N/[O-] ZINC000101627196 277981891 /nfs/dbraw/zinc/98/18/91/277981891.db2.gz VYRMLCIFDGFKEL-JNINTMOKSA-N -1 0 259.261 2.388 1 30 CEEFRM CC(C)=CCC1=C([O-])C(O)C(C(=O)CC(C)C)=C1O ZINC000005114396 571688017 /nfs/dbraw/zinc/68/80/17/571688017.db2.gz PPIJHFDNRWNWJU-HZMBPMFUSA-N -1 0 266.337 2.330 1 30 endogenous,in-man CEEFRM COC(=O)[C@@H](CCCS)Cc1cccc(C(=O)[O-])c1 ZINC000013686644 170578437 /nfs/dbraw/zinc/57/84/37/170578437.db2.gz ZTGFLJXVGYHYOC-LBPRGKRZSA-N -1 0 282.361 2.427 1 30 CEEFRM O=[S@@]1N=C(Cc2ccc3cc(F)ccc3c2)[N-]O1 ZINC000040455234 174266987 /nfs/dbraw/zinc/26/69/87/174266987.db2.gz ZBZHDXCLAQWRSF-GOSISDBHSA-N -1 0 264.281 2.033 1 30 CEEFRM O=S(=O)(C/C(=N/O)c1ccccc1)c1ccccc1 ZINC000105488436 186061366 /nfs/dbraw/zinc/06/13/66/186061366.db2.gz WVUQXZSJMSIFGV-PFONDFGASA-N -1 0 275.329 2.339 1 30 CEEFRM N#Cc1c(=O)[n-]sc1Nc1ccc([N+](=O)[O-])cc1 ZINC000006548142 170212184 /nfs/dbraw/zinc/21/21/84/170212184.db2.gz NSZLUISWKRAIFG-UHFFFAOYSA-N -1 0 262.250 2.372 1 30 CEEFRM C[C@@]1(c2cccc(Br)c2)OC(C(=O)[O-])=CC1=O ZINC000038151365 174134382 /nfs/dbraw/zinc/13/43/82/174134382.db2.gz VMKNMLFSCDCNTE-LBPRGKRZSA-N -1 0 297.104 2.232 1 30 CEEFRM C[C@]1(c2cccc(C(F)(F)F)c2)OC(C(=O)[O-])=CC1=O ZINC000038151395 174134420 /nfs/dbraw/zinc/13/44/20/174134420.db2.gz GIOPESNBNCSBLX-GFCCVEGCSA-N -1 0 286.205 2.488 1 30 CEEFRM COc1ccc(N=Nc2c(=O)[nH][n-]c2-c2ccncc2)cc1 ZINC000049109881 524380830 /nfs/dbraw/zinc/38/08/30/524380830.db2.gz OEMMMPIRZGEELA-UHFFFAOYSA-N -1 0 295.302 2.233 1 30 CEEFRM N#Cc1c(=O)[n-]c(SC[C@H]2CO2)nc1-c1ccccc1 ZINC000096910365 185128868 /nfs/dbraw/zinc/12/88/68/185128868.db2.gz YCDJLQBONRDUES-SNVBAGLBSA-N -1 0 285.328 2.212 1 30 CEEFRM C/C(=C\C1=C(F)C(=O)c2ccccc2C1=O)C(=O)[O-] ZINC000045257654 175336934 /nfs/dbraw/zinc/33/69/34/175336934.db2.gz NVBQFYMTJRPSBK-VOTSOKGWSA-N -1 0 260.220 2.320 1 30 CEEFRM O=[S@]1N=C(Cc2ccc3cc(F)ccc3c2)[N-]O1 ZINC000040455231 174267225 /nfs/dbraw/zinc/26/72/25/174267225.db2.gz ZBZHDXCLAQWRSF-SFHVURJKSA-N -1 0 264.281 2.033 1 30 CEEFRM O=C(/C=C1\C(=O)Nc2ccccc21)c1ccc(O)cc1[O-] ZINC000071330053 176124528 /nfs/dbraw/zinc/12/45/28/176124528.db2.gz FWSWDXQVXDSDAX-WQLSENKSSA-N -1 0 281.267 2.316 1 30 CEEFRM CC(=NN=c1[nH]c2ccccc2o1)c1cccc[n+]1[O-] ZINC000006041634 170170936 /nfs/dbraw/zinc/17/09/36/170170936.db2.gz LSNSTHTVNOVPHR-MHWRWJLKSA-N -1 0 268.276 2.297 1 30 CEEFRM CC(C)=CCC1=C([O-])C(O)C(C(=O)CC(C)C)=C1O ZINC000100772757 571816320 /nfs/dbraw/zinc/81/63/20/571816320.db2.gz PPIJHFDNRWNWJU-IINYFYTJSA-N -1 0 266.337 2.330 1 30 endogenous,in-man CEEFRM CC(=O)N(O)CC[C@H]1c2ccccc2CO[P@@]1(=O)[O-] ZINC000072108182 176317063 /nfs/dbraw/zinc/31/70/63/176317063.db2.gz STZOZLTXXYHYPZ-LBPRGKRZSA-N -1 0 285.236 2.071 1 30 CEEFRM CC(C)=CCC1=C([O-])C(O)C(C(=O)CC(C)C)=C1O ZINC000100772759 571816491 /nfs/dbraw/zinc/81/64/91/571816491.db2.gz PPIJHFDNRWNWJU-YGRLFVJLSA-N -1 0 266.337 2.330 1 30 endogenous,in-man CEEFRM O=C1N[C@H]2c3c(Cl)sc(Cl)c3/C(=N/[O-])[C@H]2O1 ZINC000005842562 170145783 /nfs/dbraw/zinc/14/57/83/170145783.db2.gz JOJCHZLYMZDBFD-QXVXGZDQSA-N -1 0 279.104 2.396 1 30 CEEFRM C[C@@]1(c2cccc(C(F)(F)F)c2)OC(C(=O)[O-])=CC1=O ZINC000038151393 174134308 /nfs/dbraw/zinc/13/43/08/174134308.db2.gz GIOPESNBNCSBLX-LBPRGKRZSA-N -1 0 286.205 2.488 1 30 CEEFRM CCCCCCCCNC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-] ZINC000071333391 176125927 /nfs/dbraw/zinc/12/59/27/176125927.db2.gz RCIWOCIRDYYERM-ZOBORPQBSA-N -1 0 297.395 2.341 1 30 CEEFRM C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@]2(O)C1 ZINC000040836029 560078685 /nfs/dbraw/zinc/07/86/85/560078685.db2.gz BWSMNSAZRMJSSZ-NMFUWQPSSA-N -1 0 268.353 2.100 1 30 biogenic,in-vitro CEEFRM CC1=C(Cc2cccnc2)C(=O)C(C)C(=CCC(=O)[O-])C1=O ZINC000038153650 174134611 /nfs/dbraw/zinc/13/46/11/174134611.db2.gz WCSPQWYYYYNWPC-UHFFFAOYSA-N -1 0 299.326 2.274 1 30 CEEFRM O=C([O-])c1ccccc1SC1=CC(=O)C=CC1=O ZINC000043845641 175115354 /nfs/dbraw/zinc/11/53/54/175115354.db2.gz ZSSFQZRBYJMWMH-UHFFFAOYSA-N -1 0 260.270 2.069 1 30 CEEFRM Cc1cc([O-])c2c3c1C(=O)C(=O)C(C)=C3OC2(C)C ZINC000013434435 560216822 /nfs/dbraw/zinc/21/68/22/560216822.db2.gz AGQMXCDPDAUABZ-UHFFFAOYSA-N -1 0 258.273 2.462 1 30 biogenic,in-vitro CEEFRM N#Cc1c(=O)[n-]sc1Nc1ccccc1[N+](=O)[O-] ZINC000040763353 174397333 /nfs/dbraw/zinc/39/73/33/174397333.db2.gz WKIRYATXQYHZBF-UHFFFAOYSA-N -1 0 262.250 2.372 1 30 CEEFRM C/C(=N\NC(=S)NCCCC(=O)[O-])c1ccc(C)cc1 ZINC000040861152 174426087 /nfs/dbraw/zinc/42/60/87/174426087.db2.gz CKJPKTHAWJDOCO-LFIBNONCSA-N -1 0 293.392 2.048 1 30 CEEFRM Cc1n[n-]c2c(C#N)c(-c3ccc(F)cc3)nc(=S)n12 ZINC000096932761 185132115 /nfs/dbraw/zinc/13/21/15/185132115.db2.gz GBTLNXOURVOJCK-UHFFFAOYSA-N -1 0 285.307 2.399 1 30 CEEFRM CCN1C(=O)[C@H](CC(=O)[O-])S/C1=N/c1ccc(F)cc1 ZINC000104680977 186014133 /nfs/dbraw/zinc/01/41/33/186014133.db2.gz IHFLAWCNDJKYQS-FIKMJJSBSA-N -1 0 296.323 2.252 1 30 CEEFRM O=C1C=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21 ZINC000095486265 560061552 /nfs/dbraw/zinc/06/15/52/560061552.db2.gz MDJSYOAOOVFFIP-UHFFFAOYSA-N -1 0 284.267 2.331 1 30 biogenic,in-vitro CEEFRM CCCCCCCC(=O)N(O)CCC[P@@](=O)([O-])O ZINC000043482231 175056083 /nfs/dbraw/zinc/05/60/83/175056083.db2.gz GWBDABZSDWGHSK-UHFFFAOYSA-N -1 0 281.289 2.133 1 30 CEEFRM CC(=O)N(O)CC[C@@H]1c2ccccc2CO[P@@]1(=O)[O-] ZINC000072108181 176317312 /nfs/dbraw/zinc/31/73/12/176317312.db2.gz STZOZLTXXYHYPZ-GFCCVEGCSA-N -1 0 285.236 2.071 1 30 CEEFRM [O-]/N=C1/c2ccc(Cl)cc2OC[C@@H]1n1ccnc1 ZINC000040762365 174397056 /nfs/dbraw/zinc/39/70/56/174397056.db2.gz CMOFHCBGGVIUJH-RYPPMWICSA-N -1 0 263.684 2.349 1 30 CEEFRM C=C1CC[C@H]2[C@H](C)CC[C@@H](C(=O)[O-])[C@H]2[C@@H]1OC=O ZINC000095913917 290837403 /nfs/dbraw/zinc/83/74/03/290837403.db2.gz UQPVATJZORSSGH-YBPUZQHNSA-N -1 0 252.310 2.241 1 30 biogenic,in-vitro CEEFRM CCN1C(=O)[C@@H](CC(=O)[O-])S/C1=N/c1ccc(F)cc1 ZINC000104680982 186014587 /nfs/dbraw/zinc/01/45/87/186014587.db2.gz IHFLAWCNDJKYQS-NIZNLAEJSA-N -1 0 296.323 2.252 1 30 CEEFRM [O-]/N=C(\Cc1ccc(F)cc1)c1ccc(O)c(O)c1O ZINC000040412627 174255221 /nfs/dbraw/zinc/25/52/21/174255221.db2.gz IRPJFAXCSHEZKV-LFIBNONCSA-N -1 0 277.251 2.364 1 30 CEEFRM CC(=O)OCCCC1=C([O-])c2ccccc2C(=O)C1=O ZINC000045255107 175336647 /nfs/dbraw/zinc/33/66/47/175336647.db2.gz ROGRBHMDLFLTKA-UHFFFAOYSA-N -1 0 274.272 2.221 1 30 CEEFRM