smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=Cc1cc(C(=O)[O-])c2cnn(Cc3ccncc3)c2n1 ZINC000095581067 185011413 /nfs/dbraw/zinc/01/14/13/185011413.db2.gz NLWLXPLCMWPLHV-UHFFFAOYSA-N -1 0 280.287 2.216 1 0 CEAFRM O=C([O-])CCC[C@@](O)(Nc1ccccc1)N1CCCC1 ZINC000205412373 395473001 /nfs/dbraw/zinc/47/30/01/395473001.db2.gz BANWKMJDSCGDGN-OAHLLOKOSA-N -1 0 278.352 2.095 2 0 CEAFRM COC(=O)c1cc(=O)c2c(nc(C)nc2-c2ccccc2)[n-]1 ZINC000004148951 169938133 /nfs/dbraw/zinc/93/81/33/169938133.db2.gz RQKQSWMNZUOPEM-UHFFFAOYSA-N -1 0 295.298 2.492 1 0 CEAFRM CN(C)C(=O)Cc1c2ccc(Cl)cc2[nH]c1C(=O)[O-] ZINC000013821266 170598738 /nfs/dbraw/zinc/59/87/38/170598738.db2.gz HQRBNHRHTMSJPP-UHFFFAOYSA-N -1 0 280.711 2.150 1 0 CEAFRM C[C@@H]1C[C@@](O)(CC(=O)[O-])c2cc(F)c(Cl)cc2O1 ZINC000003794416 169912975 /nfs/dbraw/zinc/91/29/75/169912975.db2.gz BRXHBAFNICPNFH-SREIQFSDSA-N -1 0 274.675 2.312 1 0 CEAFRM Cc1nc2nc(C)cc(Nc3ccc(C(=O)[O-])cc3)n2n1 ZINC000004822597 170023917 /nfs/dbraw/zinc/02/39/17/170023917.db2.gz PIQSEGRWYBDIMR-UHFFFAOYSA-N -1 0 283.291 2.183 3 0 CEAFRM Cc1cc(Cl)cc2c1O[C@H](C)C[C@@]2(O)CC(=O)[O-] ZINC000013456124 170551669 /nfs/dbraw/zinc/55/16/69/170551669.db2.gz USEQXVANLJXPQF-AMIZOPFISA-N -1 0 270.712 2.482 1 0 CEAFRM C[S@@](=N)(=O)c1ccc2ccc3nc(C(=O)[O-])cn3c2c1 ZINC000040465798 174274819 /nfs/dbraw/zinc/27/48/19/174274819.db2.gz KHUAYWXXQYLWCQ-HXUWFJFHSA-N -1 0 289.316 2.221 1 0 CEAFRM O=C([O-])/C=C/C(=O)OCc1ccc(Br)cc1 ZINC000071333053 176126017 /nfs/dbraw/zinc/12/60/17/176126017.db2.gz LHPGSMOEVNQRAX-AATRIKPKSA-N -1 0 285.093 2.133 1 0 CEAFRM COc1cc2c(c(CO)c1C(=O)[O-])C=CC(C)(C)O2 ZINC000014455213 290843553 /nfs/dbraw/zinc/84/35/53/290843553.db2.gz KBKDYAJAFMCVKA-UHFFFAOYSA-N -1 0 264.277 2.070 1 0 biogenic,in-vitro CEAFRM CC[C@H](C(=O)[O-])[C@]1(F)C(F)=C(F)C(F)=C(N)[C@H]1F ZINC000205411809 395473033 /nfs/dbraw/zinc/47/30/33/395473033.db2.gz MCJVVVYDZKTYST-KPDXYZITSA-N -1 0 271.185 2.448 2 0 CEAFRM S=c1nc2c(n[n-]1)N1[C@@H]3CCCC[C@H]3[C@@H]3CCCC2[C@@H]31 ZINC000195494538 189676645 /nfs/dbraw/zinc/67/66/45/189676645.db2.gz TVWKFGRMFRJQKS-FIQUKUQUSA-N -1 0 288.420 2.088 1 0 CEAFRM O=C1N=NC(CSc2n[n-]c(=S)s2)CS1 ZINC000006691784 170226182 /nfs/dbraw/zinc/22/61/82/170226182.db2.gz WCDRXGICLMMUMK-UHFFFAOYSA-N -1 0 278.409 2.105 3 0 CEAFRM O=C([O-])Cc1ccc(NC(=S)c2ccccn2)cc1 ZINC000026993517 171505478 /nfs/dbraw/zinc/50/54/78/171505478.db2.gz LJBYYNZPAZCZDH-UHFFFAOYSA-N -1 0 272.329 2.496 1 0 CEAFRM O=C([O-])[C@H]1CCc2c(cnn2Cc2ccccc2)C1 ZINC000169339673 188659960 /nfs/dbraw/zinc/65/99/60/188659960.db2.gz WDRMOHSMEXKUJW-LBPRGKRZSA-N -1 0 256.305 2.121 1 0 CEAFRM Cc1nc2nc(C)cc(Nc3cccc(C(=O)[O-])c3)n2n1 ZINC000006786410 170243568 /nfs/dbraw/zinc/24/35/68/170243568.db2.gz SUSSFBRBUMPXQX-UHFFFAOYSA-N -1 0 283.291 2.183 1 0 CEAFRM C/C(=C/c1ccc(Cc2cccnc2)n1C)C(=O)[O-] ZINC000027989292 171542130 /nfs/dbraw/zinc/54/21/30/171542130.db2.gz DMHGCLYLIDAYHJ-FLIBITNWSA-N -1 0 256.305 2.499 1 0 CEAFRM C[C@H]1NC(=S)N(Nc2cccc(Cl)c2)[C@@H]1C(=O)[O-] ZINC000029334650 171594229 /nfs/dbraw/zinc/59/42/29/171594229.db2.gz AEWVARYEEFBPKY-MUWHJKNJSA-N -1 0 285.756 2.110 1 0 CEAFRM O=C([O-])C1=C[C@@H](C=Cc2ccnc3ccccc23)ON1 ZINC000045245619 175336421 /nfs/dbraw/zinc/33/64/21/175336421.db2.gz ZUMVZAIDQNDMRZ-MVIFTORASA-N -1 0 268.272 2.120 1 0 CEAFRM CC(C)OC1=Nc2ccc(Cl)cc2S(=O)(=O)[N-]1 ZINC000071297048 176112235 /nfs/dbraw/zinc/11/22/35/176112235.db2.gz YSMSYTOEIHMMTG-UHFFFAOYSA-N -1 0 274.729 2.235 1 0 CEAFRM CC(C)CN1C(=O)/C(=C/C(=O)[O-])c2cc(F)ccc21 ZINC000049109501 519718950 /nfs/dbraw/zinc/71/89/50/519718950.db2.gz QGJGPMRTIQKSRI-IZZDOVSWSA-N -1 0 263.268 2.296 1 0 CEAFRM Cc1ccc(-c2c[n-]n3c2nc(=S)[nH]c3=O)cc1 ZINC000096922740 185130937 /nfs/dbraw/zinc/13/09/37/185130937.db2.gz IKFNXLVQIMEZGW-UHFFFAOYSA-N -1 0 258.306 2.468 1 0 CEAFRM CC(C)C(=O)Cc1c([O-])cc2oc(CO)cc(=O)c2c1O ZINC000103541195 290838209 /nfs/dbraw/zinc/83/82/09/290838209.db2.gz YDBWBYJTRCBFKN-UHFFFAOYSA-N -1 0 292.287 2.091 1 0 biogenic,in-vitro CEAFRM O=c1c(-c2nn[nH]n2)c[n-]c2c(Cl)c(Cl)ccc12 ZINC000095151642 184946574 /nfs/dbraw/zinc/94/65/74/184946574.db2.gz ZPPYSNCDIPSIJK-UHFFFAOYSA-N -1 0 282.090 2.015 1 0 CEAFRM CC/C(=C/c1ccc(OCC(=O)[O-])c(OC)c1)[N+](=O)[O-] ZINC000026496441 171488378 /nfs/dbraw/zinc/48/83/78/171488378.db2.gz ZYFRAJHROBTNCV-POHAHGRESA-N -1 0 281.264 2.186 1 0 CEAFRM O=C([O-])CNC(=O)c1ccc(-c2cccc(Cl)c2)cn1 ZINC000040584181 174345581 /nfs/dbraw/zinc/34/55/81/174345581.db2.gz QASVXVGMRDYSCU-UHFFFAOYSA-N -1 0 290.706 2.216 1 0 CEAFRM C=Cc1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])cc1 ZINC000064503944 519319696 /nfs/dbraw/zinc/31/96/96/519319696.db2.gz FWKXRLRFSYNHNT-RFGFWPKPSA-N -1 0 287.315 2.146 1 0 CEAFRM Cc1nc2ccc(C3CC3)cc2c(=O)n1/C=C/C(=O)[O-] ZINC000027428292 171517231 /nfs/dbraw/zinc/51/72/31/171517231.db2.gz YRNFRMVPTDXHCB-VOTSOKGWSA-N -1 0 270.288 2.138 1 0 CEAFRM O=C([O-])c1cn2c(n1)COc1ccc(Cl)cc1-2 ZINC000034216297 171834546 /nfs/dbraw/zinc/83/45/46/171834546.db2.gz IQHKOWHLRXSPMW-UHFFFAOYSA-N -1 0 250.641 2.116 1 0 CEAFRM O=C([O-])CCCCCCCNC(=O)Cc1ccccc1O ZINC000039174361 174165056 /nfs/dbraw/zinc/16/50/56/174165056.db2.gz GUWCOUIFXPTYLD-UHFFFAOYSA-N -1 0 293.363 2.476 1 0 CEAFRM [NH3+][C@H](Cc1cccc(-c2ccccc2C(=O)[O-])c1)C(=O)[O-] ZINC000045349366 175361659 /nfs/dbraw/zinc/36/16/59/175361659.db2.gz YUTADGZYDHEORF-CQSZACIVSA-N -1 0 285.299 2.006 1 0 CEAFRM Oc1csc([N-]c2nnc(-c3ccc(F)cc3)s2)n1 ZINC000096932922 185132480 /nfs/dbraw/zinc/13/24/80/185132480.db2.gz BRUZKTSQMZOBPO-UHFFFAOYSA-N -1 0 294.336 2.386 1 0 CEAFRM C/C=C(\NC(=O)[C@@H]1[C@@H](C(C)(C)C)C1(C)C)C(=O)[O-] ZINC000026026021 171471454 /nfs/dbraw/zinc/47/14/54/171471454.db2.gz LYBRMCPKMYMELM-OWSSEVEYSA-N -1 0 253.342 2.409 1 0 CEAFRM C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@H](CCC[C@@H]3OC(C)C)[C@H]12 ZINC000028710917 171571593 /nfs/dbraw/zinc/57/15/93/171571593.db2.gz VDZDNZXKYYQECM-UIXYVRDFSA-N -1 0 291.347 2.090 1 0 CEAFRM O=C([O-])[C@H]1CSC(c2c(O)ccc3ccccc32)=N1 ZINC000029335360 171594626 /nfs/dbraw/zinc/59/46/26/171594626.db2.gz ZUIGZNLUEBDKJZ-SNVBAGLBSA-N -1 0 273.313 2.492 1 0 CEAFRM CC(/C=C/[C@@]1(O)C(C)(C)CCC[C@]1(C)O)=C\C(=O)[O-] ZINC000013308494 560214091 /nfs/dbraw/zinc/21/40/91/560214091.db2.gz JJYFOQHXDGGLPW-HEKXBJCXSA-N -1 0 268.353 2.266 1 0 biogenic,in-vitro CEAFRM O=C([O-])[C@@H]1CCc2c(cnn2Cc2ccccc2)C1 ZINC000169339671 188659852 /nfs/dbraw/zinc/65/98/52/188659852.db2.gz WDRMOHSMEXKUJW-GFCCVEGCSA-N -1 0 256.305 2.121 1 0 CEAFRM Cc1noc([N-]S(=O)(=O)c2ccc(N(C)C)cc2)c1C ZINC000013602363 170567868 /nfs/dbraw/zinc/56/78/68/170567868.db2.gz WCXNJFBONDLQBP-UHFFFAOYSA-N -1 0 295.364 2.158 1 0 CEAFRM CCOC(=O)c1nc(=O)c2cc(CC)sc2[n-]1 ZINC000039240744 174166966 /nfs/dbraw/zinc/16/69/66/174166966.db2.gz HXHDRFRHKUIBLX-UHFFFAOYSA-N -1 0 252.295 2.136 1 0 CEAFRM CCOC(=O)c1nc(=O)c2c(C)c(CC)sc2[n-]1 ZINC000039240747 174167061 /nfs/dbraw/zinc/16/70/61/174167061.db2.gz LFDLZEVHRIYPHA-UHFFFAOYSA-N -1 0 266.322 2.444 1 0 CEAFRM CC1(C)SC(c2ccccc2O)=N[C@H]1C(=O)[O-] ZINC000040762629 174397273 /nfs/dbraw/zinc/39/72/73/174397273.db2.gz DEXYTZPQPIONHH-VIFPVBQESA-N -1 0 251.307 2.117 1 0 CEAFRM C[C@@H]1C[C@H](O)[C@@]2(C)C(CO)=CCC[C@@H]2[C@@]1(C)CC(=O)[O-] ZINC000035259372 172092004 /nfs/dbraw/zinc/09/20/04/172092004.db2.gz RZBZLUOWVXTMQN-BBJCOLAGSA-N -1 0 282.380 2.203 1 0 CEAFRM O=C([O-])CCn1cnc(-c2cccc(Br)c2)n1 ZINC000039233288 174166955 /nfs/dbraw/zinc/16/69/55/174166955.db2.gz BKMJJEDASRTQNR-UHFFFAOYSA-N -1 0 296.124 2.182 1 0 CEAFRM C[C@@H](C(=O)[O-])c1ccc(N[C@H]2CCC[C@@H]2O)cc1F ZINC000084711468 178919039 /nfs/dbraw/zinc/91/90/39/178919039.db2.gz RAPNSCJOLDZWBV-JCOFBHIZSA-N -1 0 267.300 2.339 1 0 CEAFRM O=C([O-])c1cc(=O)c2ccc(C(=O)c3ccccc3)cc2[nH]1 ZINC000169314517 188657004 /nfs/dbraw/zinc/65/70/04/188657004.db2.gz FINIESVOOXIFEA-UHFFFAOYSA-N -1 0 293.278 2.457 1 0 CEAFRM CCC(=O)N1[C@H](C(=O)[O-])CS[C@@H]1c1ccc(OC)cc1 ZINC000005035990 170059302 /nfs/dbraw/zinc/05/93/02/170059302.db2.gz MKUKLTJHODEZEY-WCQYABFASA-N -1 0 295.360 2.132 3 0 CEAFRM CCCCOc1c(OC)ccc2cc(C(=O)[O-])c(=O)[nH]c21 ZINC000072178530 176334609 /nfs/dbraw/zinc/33/46/09/176334609.db2.gz DXTCQUPFKZNOLC-UHFFFAOYSA-N -1 0 291.303 2.414 1 0 CEAFRM O=C(CCc1n[n-]c(=S)o1)c1nc2ccccc2[nH]1 ZINC000095589819 185014073 /nfs/dbraw/zinc/01/40/73/185014073.db2.gz UIBHAWHRGPMQPC-UHFFFAOYSA-N -1 0 274.305 2.050 1 0 CEAFRM C[S@](=N)(=O)c1ccc2ccc3nc(C(=O)[O-])cn3c2c1 ZINC000096891114 185124507 /nfs/dbraw/zinc/12/45/07/185124507.db2.gz KHUAYWXXQYLWCQ-FQEVSTJZSA-N -1 0 289.316 2.221 1 0 CEAFRM CC(C)(C)c1ccc(-c2c[n-]n3c2nc(=O)[nH]c3=O)cc1 ZINC000096928229 185132003 /nfs/dbraw/zinc/13/20/03/185132003.db2.gz KMUINDRDUSAUFR-UHFFFAOYSA-N -1 0 284.319 2.088 1 0 CEAFRM O=C([O-])[C@@H]1[C@@H](CO)[C@@H](O)c2ccccc2[C@@H]1c1ccccc1 ZINC000105042874 186038554 /nfs/dbraw/zinc/03/85/54/186038554.db2.gz RAESRZQFJCRAIX-TWMKSMIVSA-N -1 0 298.338 2.175 1 0 CEAFRM Cc1ccc(CNC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])cc1 ZINC000004655603 169993641 /nfs/dbraw/zinc/99/36/41/169993641.db2.gz UYHDXLHSMBTREL-XGUBFFRZSA-N -1 0 285.343 2.134 1 0 CEAFRM O=C([O-])C[C@H]1C(=O)Nc2ccccc2-c2cccn21 ZINC000006582897 170215568 /nfs/dbraw/zinc/21/55/68/170215568.db2.gz FMDXYWBWPODXQV-LBPRGKRZSA-N -1 0 256.261 2.123 1 0 CEAFRM CCOc1cnn(-c2cccc(F)c2)c(=O)c1[S-] ZINC000045353186 175361632 /nfs/dbraw/zinc/36/16/32/175361632.db2.gz VEXFKCFXDLLRLJ-UHFFFAOYSA-N -1 0 266.297 2.059 1 0 CEAFRM CC1=CC(=O)N[P@](=O)(Oc2ccc(Cl)cc2)[N-]1 ZINC000006591424 170217423 /nfs/dbraw/zinc/21/74/23/170217423.db2.gz MQDHGUHGLZWJBB-QGZVFWFLSA-N -1 0 272.628 2.450 1 0 CEAFRM O=c1[nH]c(=S)nc2c(-c3ccc(F)cc3)c[n-]n21 ZINC000096922736 185130701 /nfs/dbraw/zinc/13/07/01/185130701.db2.gz XTTPYAQTALOJAP-UHFFFAOYSA-N -1 0 262.269 2.299 1 0 CEAFRM O=C([O-])CCn1cc(-c2cccc(Br)c2)nn1 ZINC000169345771 188660201 /nfs/dbraw/zinc/66/02/01/188660201.db2.gz JDRFFWJDSXCEOS-UHFFFAOYSA-N -1 0 296.124 2.182 1 0 CEAFRM CC(C)(C)[C@@H]1C=C(C(=O)[O-])O[C@H](OCCCCO)C1 ZINC000012482771 170490301 /nfs/dbraw/zinc/49/03/01/170490301.db2.gz NYNKUNRAERIQBQ-PWSUYJOCSA-N -1 0 272.341 2.153 3 0 CEAFRM Nc1ccccc1NC(=O)c1c([O-])c2ccccc2oc1=O ZINC000043078606 174962377 /nfs/dbraw/zinc/96/23/77/174962377.db2.gz WEXBFJSBPXTXLP-UHFFFAOYSA-N -1 0 296.282 2.333 1 0 CEAFRM c1[nH]nc2c1-c1nc([N-]c3ncccn3)sc1CC2 ZINC000072114741 176318591 /nfs/dbraw/zinc/31/85/91/176318591.db2.gz DYTOOFWBTYQIBR-UHFFFAOYSA-N -1 0 270.321 2.165 1 0 CEAFRM O=C([O-])c1cn2c(nc3ccc(C4CC4)cc3c2=O)s1 ZINC000040828192 184550070 /nfs/dbraw/zinc/55/00/70/184550070.db2.gz KYRHAIWDVLYSIW-UHFFFAOYSA-N -1 0 286.312 2.485 1 0 CEAFRM O=C([O-])C1([C@@H](O)c2ccccc2)SCCCS1 ZINC000006575560 170214811 /nfs/dbraw/zinc/21/48/11/170214811.db2.gz NFKSFBPBJJZFPH-JTQLQIEISA-N -1 0 270.375 2.371 1 0 CEAFRM O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccccc1 ZINC000013154380 170537739 /nfs/dbraw/zinc/53/77/39/170537739.db2.gz GIEVPAJFDYLFCM-LFSVMHDDSA-N -1 0 259.305 2.372 1 0 CEAFRM O=C([O-])CCCC[C@H]1C[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2CO1 ZINC000026389214 171481406 /nfs/dbraw/zinc/48/14/06/171481406.db2.gz OXRGSSRIZBRFRD-CKIKVBCHSA-N -1 0 254.326 2.214 1 0 CEAFRM CC(=O)S[C@@H](C)C(=O)N(CC(=O)[O-])c1ccc(C)cc1 ZINC000027879040 171536080 /nfs/dbraw/zinc/53/60/80/171536080.db2.gz PHZOHKSHNMTVJK-JTQLQIEISA-N -1 0 295.360 2.081 1 0 CEAFRM O=C([O-])[C@@H]1CCCc2ccccc2CCCCNC1=O ZINC000071295894 176112113 /nfs/dbraw/zinc/11/21/13/176112113.db2.gz MQFAVUAJOMDLNE-CQSZACIVSA-N -1 0 275.348 2.163 1 0 CEAFRM O=C([O-])/C=C/C(=O)OCc1ccccc1Br ZINC000071342085 176130389 /nfs/dbraw/zinc/13/03/89/176130389.db2.gz BHCCBUXZFJTJTK-AATRIKPKSA-N -1 0 285.093 2.133 1 0 CEAFRM O=C(c1cncnc1)c1cc(F)c(Cl)cc1[O-] ZINC000096939303 185133384 /nfs/dbraw/zinc/13/33/84/185133384.db2.gz KTTYRCAWLZNCKM-UHFFFAOYSA-N -1 0 252.632 2.206 1 0 CEAFRM Nc1cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2cc1NC1CC1 ZINC000005932816 170157333 /nfs/dbraw/zinc/15/73/33/170157333.db2.gz JIGIEFSKLDOELR-UHFFFAOYSA-N -1 0 299.330 2.191 1 0 CEAFRM CC(/C=C/[C@]1(O)C(C)=C[C@@H](O)CC1(C)C)=C\C(=O)[O-] ZINC000013303509 170542427 /nfs/dbraw/zinc/54/24/27/170542427.db2.gz MWGXQVSTMXPXIW-MTVIKRNASA-N -1 0 266.337 2.042 1 0 endogenous,in-man CEAFRM O=C([O-])c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1 ZINC000040762433 174397213 /nfs/dbraw/zinc/39/72/13/174397213.db2.gz SRXXVPDYEVSZPE-UHFFFAOYSA-N -1 0 281.267 2.114 1 0 CEAFRM O=C([O-])C1=C[C@H](C=Cc2ccnc3ccccc23)ON1 ZINC000045245620 175336366 /nfs/dbraw/zinc/33/63/66/175336366.db2.gz ZUMVZAIDQNDMRZ-QRGHLMKCSA-N -1 0 268.272 2.120 1 0 CEAFRM COc1c2c(c(C)c(O)c1CC[C@H](C)C(=O)[O-])COC2=O ZINC000045298512 175354656 /nfs/dbraw/zinc/35/46/56/175354656.db2.gz GOPTVZWSXSONRC-ZETCQYMHSA-N -1 0 294.303 2.033 1 0 CEAFRM CCOC(=O)c1cnc2c(C)c(-c3ccccc3)[n-]n2c1=O ZINC000096014344 185066658 /nfs/dbraw/zinc/06/66/58/185066658.db2.gz DVXPSCPBKPUDFJ-UHFFFAOYSA-N -1 0 297.314 2.175 3 0 CEAFRM COc1ccc(-c2c[n-]n3c2nc(=S)[nH]c3=O)cc1 ZINC000096922742 185130751 /nfs/dbraw/zinc/13/07/51/185130751.db2.gz WHPLIVQCNLWZSB-UHFFFAOYSA-N -1 0 274.305 2.168 1 0 CEAFRM O=C([O-])CCc1n[nH]c(=O)c2[nH]c3ccc(Cl)cc3c21 ZINC000006723829 170232407 /nfs/dbraw/zinc/23/24/07/170232407.db2.gz FUOLNJBJBBSLKG-UHFFFAOYSA-N -1 0 291.694 2.075 1 0 CEAFRM COc1ccc(-c2cn(CCC(=O)[O-])c(C)n2)cc1 ZINC000036387392 172628912 /nfs/dbraw/zinc/62/89/12/172628912.db2.gz AAFYALRCZZHOMI-UHFFFAOYSA-N -1 0 260.293 2.342 3 0 CEAFRM [NH3+][C@H](Cc1cccc(-c2ccc(C(=O)[O-])cc2)c1)C(=O)[O-] ZINC000045347637 175361378 /nfs/dbraw/zinc/36/13/78/175361378.db2.gz ZRPVOFOKCMNDDH-CQSZACIVSA-N -1 0 285.299 2.006 1 0 CEAFRM CCCCN1C(=O)[C@@H](C)[C@@]1(Cc1ccccc1)C(=O)[O-] ZINC000072116864 176318704 /nfs/dbraw/zinc/31/87/04/176318704.db2.gz TZUPDAUCPYKYRD-WBMJQRKESA-N -1 0 275.348 2.331 1 0 CEAFRM O=C([O-])C1=NN2C(=O)Nc3cc(Cl)ccc3[C@@H]2C1 ZINC000013472601 170553182 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O=C([O-])[C@@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]21 ZINC000013830173 170602098 /nfs/dbraw/zinc/60/20/98/170602098.db2.gz FRUSERMQRBBPRT-YUTCNCBUSA-N -1 0 277.364 2.445 1 0 CEAFRM CCOCCCNc1ncnc2oc(C)c(C(=O)[O-])c21 ZINC000006738765 170236819 /nfs/dbraw/zinc/23/68/19/170236819.db2.gz LDGIJULDQKYKIQ-UHFFFAOYSA-N -1 0 279.296 2.068 1 0 CEAFRM CC(C)C[C@@H]([NH3+])[P@@](=O)([O-])O[C@@H](CC(C)C)C(=O)[O-] ZINC000026579255 171494219 /nfs/dbraw/zinc/49/42/19/171494219.db2.gz OHHQZQQOEBJJAY-UWVGGRQHSA-N -1 0 281.289 2.019 1 0 CEAFRM O=C([O-])CCCCc1cc(=O)oc2cc(O)ccc12 ZINC000029571595 171604836 /nfs/dbraw/zinc/60/48/36/171604836.db2.gz QPVYEBKFFJLOCM-UHFFFAOYSA-N -1 0 262.261 2.296 1 0 CEAFRM CCCn1c(=O)c2cc(C(=O)[O-])cn2c2ccccc21 ZINC000034216344 171834544 /nfs/dbraw/zinc/83/45/44/171834544.db2.gz LRMUPEZGPMRMAQ-UHFFFAOYSA-N -1 0 270.288 2.362 1 0 CEAFRM [NH3+][C@@H](Cc1cccc(-c2ccc(C(=O)[O-])cc2)c1)C(=O)[O-] ZINC000045347634 175361243 /nfs/dbraw/zinc/36/12/43/175361243.db2.gz ZRPVOFOKCMNDDH-AWEZNQCLSA-N -1 0 285.299 2.006 1 0 CEAFRM C[C@@H](C(=O)[O-])[C@@H]1CC[C@@H](C)[C@@H]2CC[C@@]3(C)O[C@H]3[C@]12O ZINC000095911310 560058258 /nfs/dbraw/zinc/05/82/58/560058258.db2.gz CRCUBNUJDVESDW-NNWCWBAJSA-N -1 0 268.353 2.052 1 0 biogenic,in-vitro CEAFRM Cc1cc(-c2c(Br)cc(C(=O)[O-])n2C)on1 ZINC000000387456 169626430 /nfs/dbraw/zinc/62/64/30/169626430.db2.gz NMTXCHIPBZUHNC-UHFFFAOYSA-N -1 0 285.097 2.449 1 0 CEAFRM C=CC1=C(C(=O)[O-])[C@@H](c2ccc(OC)c(OC)c2)OC1 ZINC000073222774 176462471 /nfs/dbraw/zinc/46/24/71/176462471.db2.gz FZBFUKVMDRFNMC-CQSZACIVSA-N -1 0 276.288 2.342 1 0 CEAFRM CCCn1nnc2c1nc(-c1ccccc1OCC)[nH]c2=O ZINC000028349207 581097507 /nfs/dbraw/zinc/09/75/07/581097507.db2.gz QYXYERSXWNDORY-UHFFFAOYSA-N -1 0 299.334 2.403 1 0 CEAFRM Cc1ccc(O[P@@]2(=O)[N-]C(C)=CC(=O)N2)cc1 ZINC000005504031 170105349 /nfs/dbraw/zinc/10/53/49/170105349.db2.gz ASVIYTBDPRIPFT-KRWDZBQOSA-N -1 0 252.210 2.105 1 0 CEAFRM CC1=C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]12 ZINC000004162330 394455298 /nfs/dbraw/zinc/45/52/98/394455298.db2.gz BFZYKSUOVXOYEG-FMKGYKFTSA-N -1 0 297.310 2.086 1 0 CEAFRM CC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])c1 ZINC000005685898 170129010 /nfs/dbraw/zinc/12/90/10/170129010.db2.gz GGPGPPJSEUIRJU-NEBZKDRISA-N -1 0 299.326 2.351 1 0 CEAFRM NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)[O-])cc3)nc21 ZINC000013834541 170603066 /nfs/dbraw/zinc/60/30/66/170603066.db2.gz UKWIDUMSXQQLKC-UHFFFAOYSA-N -1 0 281.271 2.027 1 0 CEAFRM O=C([O-])C1=C(C(=O)Nc2c(F)cccc2F)CCC1 ZINC000026992058 171505575 /nfs/dbraw/zinc/50/55/75/171505575.db2.gz FGJDJLGZQXEQQV-UHFFFAOYSA-N -1 0 267.231 2.468 1 0 CEAFRM O=C([O-])c1cc2c(s1)CC[C@H](Cn1ccnc1)C2 ZINC000028259486 171554884 /nfs/dbraw/zinc/55/48/84/171554884.db2.gz YLSJYNPDOZAUON-VIFPVBQESA-N -1 0 262.334 2.448 1 0 CEAFRM Cc1cnc2c(c1)c1cc(C(=O)[O-])nc(C)c1n2C ZINC000028867935 171578798 /nfs/dbraw/zinc/57/87/98/171578798.db2.gz NTYQADFWTUTVGG-UHFFFAOYSA-N -1 0 255.277 2.437 1 0 CEAFRM CCOc1cc(=O)cc(S(=O)(=O)c2ccccc2)[n-]1 ZINC000040392592 174252145 /nfs/dbraw/zinc/25/21/45/174252145.db2.gz FVANNPYYNYCRDF-UHFFFAOYSA-N -1 0 279.317 2.019 1 0 CEAFRM Cc1ccc([C@]23CCC(=O)N2[C@@H](C(=O)[O-])CS3)c(C)c1 ZINC000002617562 169815717 /nfs/dbraw/zinc/81/57/17/169815717.db2.gz NAUDDVLABQQISK-IUODEOHRSA-N -1 0 291.372 2.279 3 0 CEAFRM CCOc1ccc(O[P@@]2(=O)[N-]C(C)=CC(=O)N2)cc1 ZINC000006595793 170217934 /nfs/dbraw/zinc/21/79/34/170217934.db2.gz FOPJVMGLVYKEKU-IBGZPJMESA-N -1 0 282.236 2.195 1 0 CEAFRM Cc1nc2ccn(Cc3ccco3)c(=O)c2cc1C(=O)[O-] ZINC000006769844 170242327 /nfs/dbraw/zinc/24/23/27/170242327.db2.gz PTRYUNNHEJYNBN-UHFFFAOYSA-N -1 0 284.271 2.044 1 0 CEAFRM COc1ccc(C(=O)[O-])nc1-c1csc(C)n1 ZINC000026252447 171476707 /nfs/dbraw/zinc/47/67/07/171476707.db2.gz XBVSAEKXGQRCLQ-UHFFFAOYSA-N -1 0 250.279 2.220 1 0 CEAFRM CN(C)c1ccc(C(=O)c2cc(/C=C/C(=O)[O-])n(C)c2)cc1 ZINC000026729486 171496926 /nfs/dbraw/zinc/49/69/26/171496926.db2.gz FHTPXXBBRFHCTI-CMDGGOBGSA-N -1 0 298.342 2.420 1 0 CEAFRM CCc1ccccc1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)[O-] ZINC000028863917 171578573 /nfs/dbraw/zinc/57/85/73/171578573.db2.gz HGQCEPSROLGLNZ-RFQIPJPRSA-N -1 0 289.331 2.066 1 0 CEAFRM COc1ccc(C(=O)c2cc(/C=C/C(=O)[O-])n(C)c2)cc1 ZINC000026728099 171497055 /nfs/dbraw/zinc/49/70/55/171497055.db2.gz GJARLCIKUUYWHX-VMPITWQZSA-N -1 0 285.299 2.363 1 0 CEAFRM CCOc1cnn(-c2cccc(C)c2)c(=O)c1[S-] ZINC000045388445 175373877 /nfs/dbraw/zinc/37/38/77/175373877.db2.gz ONAPECSAAZRUTA-UHFFFAOYSA-N -1 0 262.334 2.228 1 0 CEAFRM CC(=O)CC[C@@H]1C(=O)[C@H]([C@@H](C)C(=O)[O-])CC[C@H]1C ZINC000095914094 560056120 /nfs/dbraw/zinc/05/61/20/560056120.db2.gz SRIAUFRKRAJBGZ-YJQGPUDQSA-N -1 0 254.326 2.308 1 0 biogenic,in-vitro CEAFRM CC(/C=C/[C@@]1(O)C(C)=C[C@@H](O)CC1(C)C)=C\C(=O)[O-] ZINC000013303515 571696775 /nfs/dbraw/zinc/69/67/75/571696775.db2.gz MWGXQVSTMXPXIW-QYPPIRRGSA-N -1 0 266.337 2.042 1 0 endogenous,in-man CEAFRM O=C([O-])CCn1nnc(-c2cc(Cl)cc(Cl)c2)n1 ZINC000169318035 188657709 /nfs/dbraw/zinc/65/77/09/188657709.db2.gz YMGWXPAFPWBSIZ-UHFFFAOYSA-N -1 0 287.106 2.122 1 0 CEAFRM O=C([O-])CCC[C@@](O)(Nc1ccccc1)N1CCCCC1 ZINC000205412287 395472938 /nfs/dbraw/zinc/47/29/38/395472938.db2.gz VYGHPOQTUUMHRZ-MRXNPFEDSA-N -1 0 292.379 2.485 2 0 CEAFRM O=C([O-])c1ccc(-c2ccn(C(F)F)c(=O)c2)cc1O ZINC000045284595 175353305 /nfs/dbraw/zinc/35/33/05/175353305.db2.gz DBUKLJHVMCKPSH-UHFFFAOYSA-N -1 0 281.214 2.314 1 0 CEAFRM O=C([O-])c1cc(-c2ccn(C(F)F)c(=O)c2)ccc1O ZINC000045299088 175354946 /nfs/dbraw/zinc/35/49/46/175354946.db2.gz KILQIWKOCXSELP-UHFFFAOYSA-N -1 0 281.214 2.314 1 0 CEAFRM Cc1cccc2c1C(=O)N(c1cccc(C(=O)[O-])c1)C2=O ZINC000072112072 176317496 /nfs/dbraw/zinc/31/74/96/176317496.db2.gz RWZVTXBSVCIXKL-UHFFFAOYSA-N -1 0 281.267 2.494 1 0 CEAFRM Cc1cccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C(=O)[O-])c1C ZINC000064539041 524657945 /nfs/dbraw/zinc/65/79/45/524657945.db2.gz LNTMJFIJYVUWII-ZOBORPQBSA-N -1 0 289.331 2.120 1 0 CEAFRM O=c1c2c([n-]n1Cc1ccccc1)c(=O)[nH]c1ccccc21 ZINC000136608777 187882894 /nfs/dbraw/zinc/88/28/94/187882894.db2.gz BVERRSPSTDEXJD-UHFFFAOYSA-N -1 0 291.310 2.219 1 0 CEAFRM CCCN(CCC)C(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000003896955 283206848 /nfs/dbraw/zinc/20/68/48/283206848.db2.gz YWDXIUFEAZXPBZ-VOAKCMCISA-N -1 0 265.353 2.158 1 0 CEAFRM COc1ccc([C@H](CCC(C)=O)C(=O)[O-])cc1OC ZINC000005601933 170118318 /nfs/dbraw/zinc/11/83/18/170118318.db2.gz CFUATTBARCNPEZ-NSHDSACASA-N -1 0 266.293 2.241 1 0 CEAFRM C/C(=C\Cn1cnc2c1ncnc2Cl)CCC(=O)[O-] ZINC000027992186 171542134 /nfs/dbraw/zinc/54/21/34/171542134.db2.gz RAKYDVGEJJGNQP-XBXARRHUSA-N -1 0 280.715 2.291 1 0 CEAFRM CCCn1cc(C(=O)c2ccc(OC)cc2[O-])ccc1=O ZINC000045259395 175337205 /nfs/dbraw/zinc/33/72/05/175337205.db2.gz LMDBGUYNZQEJOK-UHFFFAOYSA-N -1 0 287.315 2.204 1 0 CEAFRM O=C([O-])[C@H]1CCCc2ccccc2CCCCNC1=O ZINC000071295895 176112242 /nfs/dbraw/zinc/11/22/42/176112242.db2.gz MQFAVUAJOMDLNE-AWEZNQCLSA-N -1 0 275.348 2.163 1 0 CEAFRM COc1c2oc(CC(=O)[O-])c(C)c2c(O)c(C)c1O ZINC000033829745 560089006 /nfs/dbraw/zinc/08/90/06/560089006.db2.gz WUQCNXQDMIAXNN-UHFFFAOYSA-N -1 0 266.249 2.097 1 0 biogenic,in-vitro CEAFRM O=C([O-])c1[nH]c(-c2ccccc2)c2c1C(=O)N(C1CC1)C2=O ZINC000095569983 185010712 /nfs/dbraw/zinc/01/07/12/185010712.db2.gz KUKSKVBEAYUUFM-UHFFFAOYSA-N -1 0 296.282 2.138 3 0 CEAFRM CCC(=O)N1[C@@H](C(=O)[O-])CS[C@H]1c1ccc(OC)cc1 ZINC000005035993 170059237 /nfs/dbraw/zinc/05/92/37/170059237.db2.gz MKUKLTJHODEZEY-YPMHNXCESA-N -1 0 295.360 2.132 3 0 CEAFRM CCc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000028863915 171578235 /nfs/dbraw/zinc/57/82/35/171578235.db2.gz HGQCEPSROLGLNZ-DGAVXFQQSA-N -1 0 289.331 2.066 1 0 CEAFRM Cc1ccc(S(=O)(=O)c2cc(=O)cc(C)[n-]2)cc1 ZINC000040392300 174252187 /nfs/dbraw/zinc/25/21/87/174252187.db2.gz VGJIALLPYQIQDL-UHFFFAOYSA-N -1 0 263.318 2.237 1 0 CEAFRM [NH3+][C@@H](Cc1cccc(-c2ccccc2C(=O)[O-])c1)C(=O)[O-] ZINC000045349363 175361483 /nfs/dbraw/zinc/36/14/83/175361483.db2.gz YUTADGZYDHEORF-AWEZNQCLSA-N -1 0 285.299 2.006 1 0 CEAFRM CC[C@H](C(=O)[O-])[C@@]1(F)C(F)=C(F)C(F)=C(N)[C@@H]1F ZINC000306121824 344712027 /nfs/dbraw/zinc/71/20/27/344712027.db2.gz MCJVVVYDZKTYST-MEVYBAAUSA-N -1 0 271.185 2.448 2 0 CEAFRM CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@H]1C(=O)[O-] ZINC000005712607 170132148 /nfs/dbraw/zinc/13/21/48/170132148.db2.gz YSPFIJZUVVPAKP-OGWUOIQBSA-N -1 0 294.391 2.490 1 0 CEAFRM O=C([O-])[C@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21 ZINC000013830171 170601965 /nfs/dbraw/zinc/60/19/65/170601965.db2.gz FRUSERMQRBBPRT-XBFCOCLRSA-N -1 0 277.364 2.445 1 0 CEAFRM Cc1ccc(-c2nc(N)[n-]c(=O)c2Br)cc1 ZINC000029489321 171601095 /nfs/dbraw/zinc/60/10/95/171601095.db2.gz SPAYAPKIOIPZPC-UHFFFAOYSA-N -1 0 280.125 2.090 1 0 CEAFRM CC(C)OC(=O)c1c(C(=O)[O-])ccc2c1C(=O)CCC2 ZINC000034892467 171891569 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256.685 2.173 1 0 CEAFRM O=c1[nH]c(=S)nc2cc(-c3ccc(F)cc3)[n-]n21 ZINC000096928232 185131748 /nfs/dbraw/zinc/13/17/48/185131748.db2.gz LQURIYYFJXLKRZ-UHFFFAOYSA-N -1 0 262.269 2.299 1 0 CEAFRM CCC(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1ccc(OC)cc1 ZINC000005035992 170059283 /nfs/dbraw/zinc/05/92/83/170059283.db2.gz MKUKLTJHODEZEY-AAEUAGOBSA-N -1 0 295.360 2.132 3 0 CEAFRM O=C([O-])c1cccn1S(=O)(=O)c1ccccc1Cl ZINC000006567967 170214358 /nfs/dbraw/zinc/21/43/58/170214358.db2.gz VNSHVIMXDPKVOQ-UHFFFAOYSA-N -1 0 285.708 2.077 1 0 CEAFRM COc1ccc2cccc(CC3=NC(=O)[N-]C3=O)c2c1 ZINC000040380512 174250687 /nfs/dbraw/zinc/25/06/87/174250687.db2.gz PLQPYUHDARVGQP-UHFFFAOYSA-N -1 0 268.272 2.082 1 0 CEAFRM COc1cc(Cn2cccc2C(=O)[O-])cc(OC)c1OC ZINC000045300610 175354922 /nfs/dbraw/zinc/35/49/22/175354922.db2.gz HQTVWELNXGZZDE-UHFFFAOYSA-N -1 0 291.303 2.260 1 0 CEAFRM O=C([O-])CNC(=O)c1ccc(-c2ccc(Cl)cc2)cn1 ZINC000040620384 174354101 /nfs/dbraw/zinc/35/41/01/174354101.db2.gz FZKYTGPJRDRDGA-UHFFFAOYSA-N -1 0 290.706 2.216 1 0 CEAFRM COc1ccc(C(=O)c2ccc(=O)n(C(C)C)c2)c([O-])c1 ZINC000045253182 175336824 /nfs/dbraw/zinc/33/68/24/175336824.db2.gz YPEPSILXAZAVEP-UHFFFAOYSA-N -1 0 287.315 2.374 1 0 CEAFRM CC(C)CN1C(=O)[C@@H](C)[C@@]1(Cc1ccccc1)C(=O)[O-] ZINC000072116863 176318686 /nfs/dbraw/zinc/31/86/86/176318686.db2.gz IGNALWXEXQSNTD-WBMJQRKESA-N -1 0 275.348 2.187 1 0 CEAFRM O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccccc1 ZINC000013154379 304159287 /nfs/dbraw/zinc/15/92/87/304159287.db2.gz GIEVPAJFDYLFCM-JULQROHOSA-N -1 0 259.305 2.372 1 0 CEAFRM O=C([O-])CCC[C@](O)(Nc1ccccc1)N1CCCC1 ZINC000205412359 395472787 /nfs/dbraw/zinc/47/27/87/395472787.db2.gz BANWKMJDSCGDGN-HNNXBMFYSA-N -1 0 278.352 2.095 2 0 CEAFRM Cc1c(C(=O)[O-])c(C(=O)NC(C)(C)C)nn1C(C)(C)C ZINC000034488658 171841415 /nfs/dbraw/zinc/84/14/15/171841415.db2.gz BJTDVBDMDLTKLB-UHFFFAOYSA-N -1 0 281.356 2.173 1 0 CEAFRM O=C([O-])c1ccccc1NC(=O)Nc1ccncc1 ZINC000027987931 171542524 /nfs/dbraw/zinc/54/25/24/171542524.db2.gz AVKHTJMLRVGWGI-UHFFFAOYSA-N -1 0 257.249 2.424 1 0 CEAFRM O=C([O-])c1c(O)cccc1CCc1cc(O)ccc1O ZINC000028861939 171578104 /nfs/dbraw/zinc/57/81/04/171578104.db2.gz FKLYXUHQTPAPPB-UHFFFAOYSA-N -1 0 274.272 2.287 1 0 CEAFRM CC(=O)N[C@H](C)C12C[C@H]3C[C@H](CC(C(=O)[O-])(C3)C1)C2 ZINC000004197255 278166375 /nfs/dbraw/zinc/16/63/75/278166375.db2.gz JKGFQDXZHDAPDN-KUXYMSFOSA-N -1 0 265.353 2.182 1 0 CEAFRM COc1cc2oc(C)cc(O)c-2c(=O)c1C[C@H](C)C(=O)[O-] ZINC000013385320 560216155 /nfs/dbraw/zinc/21/61/55/560216155.db2.gz PGNZZMHLFVIKEG-ZETCQYMHSA-N -1 0 292.287 2.079 1 0 biogenic,in-vitro CEAFRM COc1cc([O-])c(C(=O)c2ccc(O)cc2)c(O)c1 ZINC000014725541 560225068 /nfs/dbraw/zinc/22/50/68/560225068.db2.gz MYEMIGSUACCKND-UHFFFAOYSA-N -1 0 260.245 2.043 1 0 biogenic,in-vitro CEAFRM CC(/C=C/[C@@]1(O)C(C)=C[C@H](O)CC1(C)C)=C\C(=O)[O-] ZINC000013303512 571696751 /nfs/dbraw/zinc/69/67/51/571696751.db2.gz MWGXQVSTMXPXIW-SATFRXBFSA-N -1 0 266.337 2.042 1 0 endogenous,in-man CEAFRM CCOC(=O)c1cn(CC)c2cc([O-])c(F)cc2c1=O ZINC000005686923 170128771 /nfs/dbraw/zinc/12/87/71/170128771.db2.gz AWCKSCIDLLDYMJ-UHFFFAOYSA-N -1 0 279.267 2.043 1 0 CEAFRM C/C=C(\NC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C)C(=O)[O-] ZINC000026026066 171471270 /nfs/dbraw/zinc/47/12/70/171471270.db2.gz VYBILTRRTIVQON-KLFSZDKTSA-N -1 0 251.326 2.329 1 0 CEAFRM CC(C)(C)NC(=O)[N-]S(=O)(=O)c1ccccc1Cl ZINC000000186094 169567889 /nfs/dbraw/zinc/56/78/89/169567889.db2.gz QPKJJDJDPVJNIW-UHFFFAOYSA-N -1 0 290.772 2.126 1 0 CEAFRM O=C([O-])[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)Nc1cccc(F)c1 ZINC000003155550 169861012 /nfs/dbraw/zinc/86/10/12/169861012.db2.gz FANNLHCEDDRGKZ-FIDNZITISA-N -1 0 275.279 2.287 1 0 CEAFRM O=C([O-])CCCC[C@@H]1C[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2CO1 ZINC000026389210 171481325 /nfs/dbraw/zinc/48/13/25/171481325.db2.gz OXRGSSRIZBRFRD-NJMOYASZSA-N -1 0 254.326 2.214 1 0 CEAFRM O=C([O-])Cn1c(=O)oc2ccc(-c3ccccc3)cc21 ZINC000059824250 527640894 /nfs/dbraw/zinc/64/08/94/527640894.db2.gz ONXXBYHKIJBYIO-UHFFFAOYSA-N -1 0 269.256 2.346 1 0 CEAFRM O=C1[N-]C(=O)N(CCc2ccccc2)/C1=C/c1ccc[nH]1 ZINC000040567545 174337949 /nfs/dbraw/zinc/33/79/49/174337949.db2.gz PPRSZJTVSNZFQE-SDNWHVSQSA-N -1 0 281.315 2.150 1 0 CEAFRM [NH3+][C@H](Cc1cccc(-c2cccc(C(=O)[O-])c2)c1)C(=O)[O-] ZINC000045352360 175361631 /nfs/dbraw/zinc/36/16/31/175361631.db2.gz MWBSOXIHLRVCIK-CQSZACIVSA-N -1 0 285.299 2.006 1 0 CEAFRM CCC(=O)N1[C@@H](c2ccc(OC)cc2)SC[C@@H]1C(=O)[O-] ZINC000005035991 170059312 /nfs/dbraw/zinc/05/93/12/170059312.db2.gz MKUKLTJHODEZEY-DGCLKSJQSA-N -1 0 295.360 2.132 3 0 CEAFRM CC(=O)N[C@@H](C)C12C[C@H]3C[C@H](CC(C(=O)[O-])(C3)C1)C2 ZINC000004197253 278129768 /nfs/dbraw/zinc/12/97/68/278129768.db2.gz JKGFQDXZHDAPDN-ODBFHDHJSA-N -1 0 265.353 2.182 1 0 CEAFRM CC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])c1 ZINC000013465637 278251285 /nfs/dbraw/zinc/25/12/85/278251285.db2.gz GGPGPPJSEUIRJU-MXYBEHONSA-N -1 0 299.326 2.351 1 0 CEAFRM COc1cc(O)c(C(=O)c2ccccc2[O-])cc1O ZINC000014725498 560225114 /nfs/dbraw/zinc/22/51/14/560225114.db2.gz XHNFQUHVRWGKJG-UHFFFAOYSA-N -1 0 260.245 2.043 1 0 biogenic,in-vitro CEAFRM COCCOCCOCCCCCCCC(=O)[O-] ZINC000096907389 185127941 /nfs/dbraw/zinc/12/79/41/185127941.db2.gz AGSKIYCUDCEVNJ-UHFFFAOYSA-N -1 0 262.346 2.091 1 0 CEAFRM O=C([O-])CCn1nnc(-c2ccc(Cl)c(Cl)c2)n1 ZINC000076501055 177029991 /nfs/dbraw/zinc/02/99/91/177029991.db2.gz FYTWOPWWZQRBEH-UHFFFAOYSA-N -1 0 287.106 2.122 1 0 CEAFRM O=C([O-])C[C@@]1(O)c2cc(F)ccc2O[C@@H]2CCC[C@@H]21 ZINC000013456247 170552117 /nfs/dbraw/zinc/55/21/17/170552117.db2.gz FIVGSIQLRZZSLN-PXWWUCIGSA-N -1 0 266.268 2.049 1 0 CEAFRM O=C([O-])/C=C/C(=O)OCc1cccc(Br)c1 ZINC000071341021 176130287 /nfs/dbraw/zinc/13/02/87/176130287.db2.gz FLUYOTKVQQAGBI-SNAWJCMRSA-N -1 0 285.093 2.133 1 0 CEAFRM O=C([O-])c1ccccc1-n1ncnc1Cc1ccc(O)cc1 ZINC000072108709 176317310 /nfs/dbraw/zinc/31/73/10/176317310.db2.gz OLKCKDFOTMJWNW-UHFFFAOYSA-N -1 0 295.298 2.262 1 0 in-vitro CEAFRM O=C([O-])c1c(O)cccc1CC(=O)c1ccc(O)cc1 ZINC000072112702 176317392 /nfs/dbraw/zinc/31/73/92/176317392.db2.gz YIGHIFUVVSYMFG-UHFFFAOYSA-N -1 0 272.256 2.221 1 0 in-vitro CEAFRM C/C(C(=O)[O-])=C1/C=C2C(C)(C)[C@@H]3C[C@@H]3[C@]2(C)OC1=O ZINC000059586466 290836225 /nfs/dbraw/zinc/83/62/25/290836225.db2.gz UGRZHFFMGZAMRB-YLSLUHEVSA-N -1 0 262.305 2.305 1 0 biogenic,in-vitro CEAFRM COc1ccc2sc(C(N)=O)c(SCC(=O)[O-])c2c1 ZINC000013603756 170568356 /nfs/dbraw/zinc/56/83/56/170568356.db2.gz IZSFAUHIBQUIBH-UHFFFAOYSA-N -1 0 297.357 2.186 1 0 CEAFRM COP(=O)(CNC1(C(=O)[O-])CCCCCC1)OC ZINC000040423670 174258303 /nfs/dbraw/zinc/25/83/03/174258303.db2.gz LZPPCRUZROXOLL-UHFFFAOYSA-N -1 0 279.273 2.197 1 0 CEAFRM