CCC[S@](=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1 ZINC000000000017 43/85/81/361438581 VXTGHWHFYNYFFV-LJQANCHMSA-N 0 281.337 CD 1.681 1 Anodyne mid CDAAMN CCC[S@](=O)c1ccc2nc(NC(=O)OC)[nH]c2c1 world CCC[S@](=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1 ZINC000000000017 43/85/65/361438565 VXTGHWHFYNYFFV-LJQANCHMSA-N 0 281.337 CD 1.681 0 Anodyne ref CDAARN CCC[S@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 world CSC[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 ZINC000000000540 87/94/74/355879474 SRQKTCXJCCHINN-TYXSZMRMSA-N 0 285.281 CD 1.706 0 Mild ref CDEARN CSC[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 in-man CC(C)NC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 ZINC000000004166 50/43/13/169504313 ZBMZVLHSJCTVON-GFCCVEGCSA-N 1 272.37 CD 1.09 0 Anodyne ref CDAARO CC(C)[NH2+]C[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 fda CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 ZINC000000005895 87/93/80/355879380 ULFRLSNUDGIQQP-UHFFFAOYSA-N 1 269.352 CD 1.912 0 Anodyne ref CDAARO C[NH+](C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 fda O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 ZINC000000006486 87/94/03/355879403 NGOGFTYYXHNFQH-UHFFFAOYSA-N 0 291.376 CD 1.219 3 Anodyne high CDAAHN O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 world O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 ZINC000000006486 87/94/00/355879400 NGOGFTYYXHNFQH-UHFFFAOYSA-N 1 291.376 CD 1.219 0 Anodyne ref CDAARO O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1 world CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 ZINC000000014360 87/95/23/355879523 KQKPFRSPSRPDEB-UHFFFAOYSA-N 1 295.408 CD 1.321 0 Anodyne ref CDAARO CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1 fda CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 ZINC000000015515 87/96/09/355879609 ULSDMUVEXKOYBU-ZDUSSCGKSA-N 1 287.363 CD 1.923 0 Anodyne ref CDAARO C[NH+](C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 fda Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 ZINC000000049140 88/10/58/355881058 XOXHILFPRYWFOD-UHFFFAOYSA-N 0 284.728 CD 1.513 2 Anodyne low CDAALN Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 in-man Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 ZINC000000049140 88/10/56/355881056 XOXHILFPRYWFOD-UHFFFAOYSA-N -1 284.728 CD 1.513 0 Anodyne ref CDAARM Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1 in-man COC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000000056412 88/22/15/355882215 RGCHNYAILFZUPL-UHFFFAOYSA-N 0 252.222 CD 1.046 0 Anodyne ref CDAARN COC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1 C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000000057096 52/06/77/169520677 NVKWWNNJFKZNJO-YFKPBYRVSA-N -1 281.214 CD 1.931 0 Anodyne ref CDAARM C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 in-vitro CCOC(CN1C(=O)c2ccccc2C1=O)OCC ZINC000000057169 88/21/77/355882177 GEFXJJJQUSEHLV-UHFFFAOYSA-N 0 263.293 CD 1.682 0 Anodyne ref CDAARN CCOC(CN1C(=O)c2ccccc2C1=O)OCC Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 ZINC000000057494 88/20/84/355882084 ASWVTGNCAZCNNR-UHFFFAOYSA-N 0 278.337 CD 1.476 1 Anodyne mid CDAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 world Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 ZINC000000057494 88/20/81/355882081 ASWVTGNCAZCNNR-UHFFFAOYSA-N -1 278.337 CD 1.476 0 Anodyne ref CDAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1 world Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000000119983 88/91/32/355889132 PFTAWBLQPZVEMU-DZGCQCFKSA-N 0 290.271 CD 1.546 0 Clean ref CDCARN Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 world endogenous COC(=O)c1cc(I)ccc1O ZINC000000153729 78/97/37/326789737 NRSWJTRJHPRZMH-UHFFFAOYSA-N 0 278.045 CD 1.783 0 Anodyne ref CDAARN COC(=O)c1cc(I)ccc1O Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1 ZINC000000163922 17/23/51/359172351 CUUCCLJJOWSASK-UHFFFAOYSA-N 0 275.264 CD 1.957 0 Bother ref CDBARN Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1 in-man COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 ZINC000000491073 91/44/27/355914427 ASUTZQLVASHGKV-JDFRZJQESA-N 0 287.359 CD 1.85 3 Anodyne high CDAAHN COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 fda biogenic COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 ZINC000000491073 91/44/25/355914425 ASUTZQLVASHGKV-JDFRZJQESA-N 1 287.359 CD 1.85 1 Anodyne mid CDAAMO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@H+](C)C2 fda biogenic COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 ZINC000000491073 91/44/24/355914424 ASUTZQLVASHGKV-JDFRZJQESA-N 1 287.359 CD 1.85 0 Anodyne ref CDAARO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](C)C2 fda biogenic CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 ZINC000000896819 68/23/09/169682309 ZBMZVLHSJCTVON-LBPRGKRZSA-N 1 272.37 CD 1.09 0 Anodyne ref CDAARO CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1 fda Cc1cc(=O)c(C(=O)O)nn1-c1ccc(Cl)cc1 ZINC000000968554 06/60/26/301066026 JDEKUYKSOCTBJT-UHFFFAOYSA-N -1 264.668 CD 1.893 0 Anodyne ref CDAARM Cc1cc(=O)c(C(=O)[O-])nn1-c1ccc(Cl)cc1 NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl ZINC000001088182 92/89/71/355928971 ZSHHRBYVHTVRFK-UHFFFAOYSA-N -1 270.093 CD 1.339 0 Anodyne ref CDAARM NS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl in-vivo COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1 ZINC000001530717 71/19/23/169711923 IUBSYMUCCVWXPE-AWEZNQCLSA-N 1 267.369 CD 1.613 0 Anodyne ref CDAARO COCCc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1 fda COCCc1ccc(OC[C@H](O)CNC(C)C)cc1 ZINC000001530718 93/87/72/355938772 IUBSYMUCCVWXPE-CQSZACIVSA-N 1 267.369 CD 1.613 0 Anodyne ref CDAARO COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1 fda CN(C)CCOC(=O)COc1ccc(Cl)cc1 ZINC000001531029 93/89/07/355938907 XZTYGFHCIAKPGJ-UHFFFAOYSA-N 0 257.717 CD 1.824 3 Anodyne high CDAAHN CN(C)CCOC(=O)COc1ccc(Cl)cc1 world CN(C)CCOC(=O)COc1ccc(Cl)cc1 ZINC000001531029 93/89/01/355938901 XZTYGFHCIAKPGJ-UHFFFAOYSA-N 1 257.717 CD 1.824 0 Anodyne ref CDAARO C[NH+](C)CCOC(=O)COc1ccc(Cl)cc1 world COCC(=O)N(c1c(C)cccc1C)[C@@H](C)C(=O)OC ZINC000001532070 93/87/05/355938705 ZQEIXNIJLIKNTD-LBPRGKRZSA-N 0 279.336 CD 1.844 0 Anodyne ref CDAARN COCC(=O)N(c1c(C)cccc1C)[C@@H](C)C(=O)OC in-man endogenous COCC(=O)N(c1c(C)cccc1C)[C@H](C)C(=O)OC ZINC000001532071 93/88/97/355938897 ZQEIXNIJLIKNTD-GFCCVEGCSA-N 0 279.336 CD 1.844 0 Anodyne ref CDAARN COCC(=O)N(c1c(C)cccc1C)[C@H](C)C(=O)OC in-man endogenous CCCCCCNC(=O)n1cc(F)c(O)nc1=O ZINC000001542916 93/90/45/355939045 AOCCBINRVIKJHY-UHFFFAOYSA-N 0 257.265 CD 1.226 1 Anodyne mid CDAAMN CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O world CCCCCCNC(=O)n1cc(F)c(O)nc1=O ZINC000001542916 93/90/38/355939038 AOCCBINRVIKJHY-UHFFFAOYSA-N -1 257.265 CD 1.226 0 Anodyne ref CDAARM CCCCCCNC(=O)n1cc(F)c(=O)[n-]c1=O world Cc1ccc(S(=O)(=O)OC[C@H]2COC(C)(C)O2)cc1 ZINC000001668592 94/55/48/355945548 SRKDUHUULIWXFT-LLVKDONJSA-N 0 286.349 CD 1.852 0 Mild ref CDEARN Cc1ccc(S(=O)(=O)OC[C@H]2COC(C)(C)O2)cc1 in-vitro O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1 ZINC000001669723 94/63/85/355946385 FITZJYAVATZPMJ-UHFFFAOYSA-N -2 288.302 CD 1.333 0 Anodyne ref CDAARL O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1 in-vivo O=S(=O)(O)c1ccc2c(S(=O)(=O)O)cccc2c1 ZINC000001995245 95/74/50/355957450 HEWDOWUUTBCVJP-UHFFFAOYSA-N -2 288.302 CD 1.333 0 Anodyne ref CDAARL O=S(=O)([O-])c1ccc2c(S(=O)(=O)[O-])cccc2c1 in-vitro CNC(=O)Oc1ccccc1O[C@@H](CCl)OC ZINC000002005378 18/54/03/560185403 PITWUHDDNUVBPT-JTQLQIEISA-N 0 259.689 CD 1.995 0 Reactive ref CDGARN CNC(=O)Oc1ccccc1O[C@@H](CCl)OC in-vitro CNC(=O)Oc1ccccc1O[C@H](CCl)OC ZINC000002005379 18/54/51/560185451 PITWUHDDNUVBPT-SNVBAGLBSA-N 0 259.689 CD 1.995 0 Reactive ref CDGARN CNC(=O)Oc1ccccc1O[C@H](CCl)OC in-vitro Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 ZINC000002015928 95/74/52/355957452 MCGSCOLBFJQGHM-SCZZXKLOSA-N 0 286.339 CD 1.092 0 Anodyne ref CDAARN Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 fda CSC[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 ZINC000002037496 95/85/15/355958515 SRQKTCXJCCHINN-ORMNHXAVSA-N 0 285.281 CD 1.706 0 Mild ref CDEARN CSC[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 in-man Cc1ccc(S(=O)(=O)OC[C@@H]2COC(C)(C)O2)cc1 ZINC000002163840 96/20/62/355962062 SRKDUHUULIWXFT-NSHDSACASA-N 0 286.349 CD 1.852 0 Mild ref CDEARN Cc1ccc(S(=O)(=O)OC[C@@H]2COC(C)(C)O2)cc1 in-vitro O=C(O)Cc1cccc(I)c1 ZINC000002168942 08/95/71/304089571 MRSWWBAFGGGWRH-UHFFFAOYSA-N -1 262.046 CD 1.918 0 Anodyne ref CDAARM O=C([O-])Cc1cccc(I)c1 Brc1cnc(I)nc1 ZINC000002244205 66/74/69/277667469 ZEZKXPQIDURFKA-UHFFFAOYSA-N 0 284.882 CD 1.844 0 Anodyne ref CDAARN Brc1cnc(I)nc1 CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O ZINC000002386549 96/92/61/355969261 ABBVAMUCDQETDO-SECBINFHSA-N 0 271.313 CD 1.376 0 Anodyne ref CDAARN CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O CC(C)(C)OC(=O)NC(=N)NC(=O)OC(C)(C)C ZINC000002387289 96/90/35/355969035 VPWFNCFRPQFWGS-UHFFFAOYSA-N 0 259.306 CD 1.971 2 Anodyne low CDAALN CC(C)(C)OC(=O)N=C(N)NC(=O)OC(C)(C)C CC(C)(C)OC(=O)NC(=N)NC(=O)OC(C)(C)C ZINC000002387289 96/90/30/355969030 VPWFNCFRPQFWGS-UHFFFAOYSA-N -1 259.306 CD 1.971 0 Anodyne ref CDAARM CC(C)(C)OC(=O)N=C(N)[N-]C(=O)OC(C)(C)C NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O ZINC000002390906 79/06/43/169790643 ZYGRWJVRLNJIMR-NSHDSACASA-N 0 266.297 CD 1.105 0 Anodyne ref CDAARN [NH3+]CCC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OC(C)(C)C ZINC000002390940 96/88/79/355968879 RAUQRYTYJIYLTF-QMMMGPOBSA-N -1 289.328 CD 1.696 0 Anodyne ref CDAARM CC(C)(C)OC(=O)N[C@@H](CC(=O)[O-])C(=O)OC(C)(C)C in-vitro COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC ZINC000002391876 96/91/57/355969157 QNSPKWUAZQIIGZ-QMMMGPOBSA-N 0 275.301 CD 1.006 0 Anodyne ref CDAARN COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 ZINC000002510358 97/20/76/355972076 CXOFVDLJLONNDW-UHFFFAOYSA-N -1 252.273 CD 1.77 3 Anodyne high CDAAHM O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1 fda O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 ZINC000002510358 97/20/69/355972069 CXOFVDLJLONNDW-UHFFFAOYSA-N 0 252.273 CD 1.77 0 Anodyne ref CDAARN O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 fda COc1nccc(I)c1C=O ZINC000002546092 56/71/27/286567127 GNBKAOHTTIVAMT-UHFFFAOYSA-N 0 263.034 CD 1.507 0 Anodyne ref CDAARN COc1nccc(I)c1C=O COC(=O)c1ccc(O)c(I)c1 ZINC000002548331 56/54/96/284565496 PXNOLLHARLSLHY-UHFFFAOYSA-N -1 278.045 CD 1.783 1 Anodyne mid CDAAMM COC(=O)c1ccc([O-])c(I)c1 COC(=O)c1ccc(O)c(I)c1 ZINC000002548331 56/54/92/284565492 PXNOLLHARLSLHY-UHFFFAOYSA-N 0 278.045 CD 1.783 0 Anodyne ref CDAARN COC(=O)c1ccc(O)c(I)c1 CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)OC(C)(C)C ZINC000002560673 97/51/25/355975125 RAUQRYTYJIYLTF-MRVPVSSYSA-N -1 289.328 CD 1.696 0 Anodyne ref CDAARM CC(C)(C)OC(=O)N[C@H](CC(=O)[O-])C(=O)OC(C)(C)C Nc1ncc(Br)nc1Br ZINC000002568140 97/52/32/355975232 DTLBKXRFWUERQN-UHFFFAOYSA-N 0 252.897 CD 1.584 0 Anodyne ref CDAARN Nc1ncc(Br)nc1Br in-vitro O=C1c2nccnc2[C@H](O)N1c1ccc(Cl)cn1 ZINC000002583962 02/80/76/285028076 FUUXOEKDNNWZTR-JTQLQIEISA-N 0 262.656 CD 1.176 0 Anodyne ref CDAARN O=c1c2[nH]cc[nH]c=2c(=O)n1-c1ccc(Cl)cn1 in-vitro Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O ZINC000003824868 73/60/10/278736010 RHMXXJGYXNZAPX-UHFFFAOYSA-N -2 270.24 CD 1.887 3 Clean high CDCAHL Cc1cc([O-])c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O aggregator investigational endogenous Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O ZINC000003824868 73/60/07/278736007 RHMXXJGYXNZAPX-UHFFFAOYSA-N 0 270.24 CD 1.887 1 Clean mid CDCAMN Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O aggregator investigational endogenous Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O ZINC000003824868 73/60/01/278736001 RHMXXJGYXNZAPX-UHFFFAOYSA-N -1 270.24 CD 1.887 0 Clean ref CDCARM Cc1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O aggregator investigational endogenous OCC(Br)(Br)Br ZINC000003831573 01/01/76/356010176 YFDSDPIBEUFTMI-UHFFFAOYSA-N 0 282.757 CD 1.817 0 Anodyne ref CDAARN OCC(Br)(Br)Br in-man C[C@@](C#N)(CCC(=O)O)/N=N/[C@@](C)(C#N)CCC(=O)O ZINC000003860946 01/07/01/356010701 VFXXTYGQYWRHJP-BJUSYEATSA-N -2 280.284 CD 1.733 0 Mild ref CDEARL C[C@@](C#N)(CCC(=O)[O-])/N=N/[C@@](C)(C#N)CCC(=O)[O-] in-vitro C[C@@](C#N)(CCC(=O)O)/N=N/[C@](C)(C#N)CCC(=O)O ZINC000003860947 01/06/62/356010662 VFXXTYGQYWRHJP-IYSAKQGKSA-N -2 280.284 CD 1.733 0 Mild ref CDEARL C[C@@](C#N)(CCC(=O)[O-])/N=N/[C@](C)(C#N)CCC(=O)[O-] in-vitro C[C@](C#N)(CCC(=O)O)/N=N/[C@@](C)(C#N)CCC(=O)O ZINC000003860948 91/71/26/169917126 VFXXTYGQYWRHJP-VBMPLNBNSA-N -2 280.284 CD 1.733 0 Mild ref CDEARL C[C@](C#N)(CCC(=O)[O-])/N=N/[C@@](C)(C#N)CCC(=O)[O-] in-vitro O=C1Nc2ccc(I)cc2C1=O ZINC000003909323 40/01/69/296400169 OEUGDMOJQQLVAZ-UHFFFAOYSA-N -1 273.029 CD 1.426 3 Anodyne high CDAAHM O=C1[N-]c2ccc(I)cc2C1=O O=C1Nc2ccc(I)cc2C1=O ZINC000003909323 40/01/63/296400163 OEUGDMOJQQLVAZ-UHFFFAOYSA-N 0 273.029 CD 1.426 0 Anodyne ref CDAARN O=C1Nc2ccc(I)cc2C1=O C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 ZINC000003915645 01/43/41/356014341 WHXMKTBCFHIYNQ-SECBINFHSA-N 0 280.291 CD 1.362 0 Mild ref CDEARN C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 world CCC[S@@](=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1 ZINC000004095934 05/50/04/362055004 VXTGHWHFYNYFFV-IBGZPJMESA-N 0 281.337 CD 1.681 1 Anodyne mid CDAAMN CCC[S@@](=O)c1ccc2nc(NC(=O)OC)[nH]c2c1 world CCC[S@@](=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1 ZINC000004095934 05/49/89/362054989 VXTGHWHFYNYFFV-IBGZPJMESA-N 0 281.337 CD 1.681 0 Anodyne ref CDAARN CCC[S@@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 world O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 ZINC000004098644 72/07/24/304720724 YDQWDHRMZQUTBA-UHFFFAOYSA-N -1 270.24 CD 1.365 3 Clean high CDCAHM O=C1c2cc(CO)cc([O-])c2C(=O)c2c(O)cccc21 in-man endogenous O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 ZINC000004098644 72/07/21/304720721 YDQWDHRMZQUTBA-UHFFFAOYSA-N -2 270.24 CD 1.365 3 Clean high CDCAHL O=C1c2cccc([O-])c2C(=O)c2c([O-])cc(CO)cc21 in-man endogenous O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 ZINC000004098644 72/07/15/304720715 YDQWDHRMZQUTBA-UHFFFAOYSA-N 0 270.24 CD 1.365 0 Clean ref CDCARN O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 in-man endogenous CC(C)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004151057 89/43/62/375894362 QIEVLZQUEZLVSY-UHFFFAOYSA-N 0 258.299 CD 1.529 0 Bother ref CDBARN CC(C)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 O=C1C[C@H]2[C@H](C[C@@H](OC(=O)c3ccccc3)[C@@H]2CO)O1 ZINC000004261955 95/02/54/169950254 OBRRYUZUDKVCOO-FVCCEPFGSA-N 0 276.288 CD 1.156 0 Anodyne ref CDAARN O=C1C[C@H]2[C@H](C[C@@H](OC(=O)c3ccccc3)[C@@H]2CO)O1 in-vitro CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1 ZINC000004284042 37/70/72/278377072 HWSHVKNLMBMKSR-GHMZBOCLSA-N 1 273.373 CD 1.977 0 Anodyne ref CDAARO CC(C)(C)OC(=O)C[C@H]1C[C@@H](CC[NH3+])OC(C)(C)O1 in-vitro CS/C(=N/C#N)NCCSCc1nc[nH]c1C ZINC000005116130 28/61/95/525286195 WSUNDBVVUCLXTG-UHFFFAOYSA-N 1 269.399 CD 1.741 2 Mild low CDEBLO CSC(=NC#N)NCCSCc1[nH]c[nH+]c1C CS/C(=N/C#N)NCCSCc1nc[nH]c1C ZINC000005116130 28/61/82/525286182 WSUNDBVVUCLXTG-UHFFFAOYSA-N 0 269.399 CD 1.741 0 Mild ref CDEBRN CSC(=NC#N)NCCSCc1[nH]cnc1C NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N ZINC000005162311 07/27/12/170072712 QEFAQIPZVLVERP-UHFFFAOYSA-N 0 254.289 CD 1.528 0 Anodyne ref CDAARN NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N fda Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl ZINC000005178425 07/40/53/170074053 MEFQWPUMEMWTJP-UHFFFAOYSA-N -1 255.032 CD 1.573 0 Anodyne ref CDAARM Nc1c(Cl)c(F)nc(OCC(=O)[O-])c1Cl in-vitro O=c1[nH]cnc2ccc(I)cc12 ZINC000005687386 52/61/23/296526123 PUGXMZKDRVGIHC-UHFFFAOYSA-N 0 272.045 CD 1.528 0 Anodyne ref CDAARN O=c1[nH]cnc2ccc(I)cc12 in-vitro Oc1ncc(Br)nc1Br ZINC000012356990 29/46/98/356294698 NHVGHXUOFWEOSN-UHFFFAOYSA-N -1 253.881 CD 1.707 3 Anodyne high CDAAHM O=c1[n-]cc(Br)nc1Br Oc1ncc(Br)nc1Br ZINC000012356990 29/46/94/356294694 NHVGHXUOFWEOSN-UHFFFAOYSA-N -1 253.881 CD 1.707 0 Anodyne ref CDAARM O=c1[nH]cc(Br)nc1Br CCCc1nc(C(=O)OCC)c(C(=O)OCC)[nH]1 ZINC000012411415 29/88/77/356298877 ZQPMIDPIXSMOAD-UHFFFAOYSA-N -1 254.286 CD 1.716 0 Anodyne ref CDAARM CCCc1nc(C(=O)OCC)c(C(=O)OCC)[n-]1 in-vitro O=C[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2OC(=O)C[C@@H]21 ZINC000012953230 52/28/52/170522852 NDHMOBCVFGMXRK-FVCCEPFGSA-N 0 274.272 CD 1.362 0 Mild ref CDEARN O=C[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2OC(=O)C[C@@H]21 in-vitro O=C(OC[C@@H]1CC[C@@H]2O[C@@H]2C1)[C@@H]1CC[C@@H]2O[C@@H]2C1 ZINC000013827954 60/15/80/170601580 YXALYBMHAYZKAP-PQCBQTOFSA-N 0 252.31 CD 1.665 0 Anodyne ref CDAARN O=C(OC[C@@H]1CC[C@@H]2O[C@@H]2C1)[C@@H]1CC[C@@H]2O[C@@H]2C1 CCOC(=O)c1ccc(CC(=O)O)cc1OCC ZINC000015021196 40/41/80/356404180 OTGSESBEJUHCES-UHFFFAOYSA-N -1 252.266 CD 1.889 0 Anodyne ref CDAARM CCOC(=O)c1ccc(CC(=O)[O-])cc1OCC in-vitro CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O ZINC000015446291 41/63/60/356416360 ABBVAMUCDQETDO-VIFPVBQESA-N 0 271.313 CD 1.376 0 Anodyne ref CDAARN CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O O=C1c2nccnc2[C@@H](O)N1c1ccc(Cl)cn1 ZINC000016948410 02/80/70/285028070 FUUXOEKDNNWZTR-SNVBAGLBSA-N 0 262.656 CD 1.176 0 Anodyne ref CDAARN O=c1c2[nH]cc[nH]c=2c(=O)n1-c1ccc(Cl)cn1 in-vitro COc1ccc(CN2CCNCC2)c(OC)c1OC ZINC000019358638 48/24/30/356482430 UHWVSEOVJBQKBE-UHFFFAOYSA-N 1 266.341 CD 1.118 0 Anodyne ref CDAARO COc1ccc(CN2CC[NH2+]CC2)c(OC)c1OC world c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 ZINC000019537374 49/13/17/356491317 OQDPVLVUJFGPGQ-UHFFFAOYSA-N 1 298.346 CD 1.527 2 Anodyne low CDAALO c1cnc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc1 investigational c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 ZINC000019537374 49/13/10/356491310 OQDPVLVUJFGPGQ-UHFFFAOYSA-N 0 298.346 CD 1.527 0 Anodyne ref CDAARN c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 investigational O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 ZINC000019606670 49/34/80/356493480 YHXISWVBGDMDLQ-UHFFFAOYSA-N 1 268.744 CD 1.402 2 Anodyne low CDAALO O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)cc1 world O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 ZINC000019606670 49/34/77/356493477 YHXISWVBGDMDLQ-UHFFFAOYSA-N 0 268.744 CD 1.402 0 Anodyne ref CDAARN O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 world Brc1c(N=C2NCCN2)ccc2nccnc12 ZINC000021303210 30/15/93/171301593 XYLJNLCSTIOKRM-UHFFFAOYSA-N 0 292.14 CD 1.573 3 Mild high CDEAHN Brc1c(NC2=NCCN2)ccc2nccnc12 fda Brc1c(N=C2NCCN2)ccc2nccnc12 ZINC000021303210 30/15/92/171301592 XYLJNLCSTIOKRM-UHFFFAOYSA-N 1 292.14 CD 1.573 0 Mild ref CDEARO Brc1c(NC2=[NH+]CCN2)ccc2nccnc12 fda CNCS(=O)(=O)c1ccc2[nH]cc(CCN(C)C)c2c1 ZINC000021983779 34/46/46/171344646 YRZSBHPYAXTOFI-UHFFFAOYSA-N 0 295.408 CD 1.223 3 Anodyne high CDABHN CNCS(=O)(=O)c1ccc2[nH]cc(CCN(C)C)c2c1 CNCS(=O)(=O)c1ccc2[nH]cc(CCN(C)C)c2c1 ZINC000021983779 34/46/45/171344645 YRZSBHPYAXTOFI-UHFFFAOYSA-N 2 295.408 CD 1.223 2 Anodyne low CDABLP C[NH2+]CS(=O)(=O)c1ccc2[nH]cc(CC[NH+](C)C)c2c1 CNCS(=O)(=O)c1ccc2[nH]cc(CCN(C)C)c2c1 ZINC000021983779 34/46/44/171344644 YRZSBHPYAXTOFI-UHFFFAOYSA-N 1 295.408 CD 1.223 0 Anodyne ref CDABRO CNCS(=O)(=O)c1ccc2[nH]cc(CC[NH+](C)C)c2c1 O=C1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1 ZINC000021985144 34/52/70/171345270 RPLLCMZOIFOBIF-NSHDSACASA-N -1 263.249 CD 1.051 0 Anodyne ref CDAARM O=C1C[C@@H](C(=O)[O-])N(C(=O)OCc2ccccc2)C1 NC/C=C/COc1cc(CN2CCCCC2)ccn1 ZINC000021991875 59/42/01/356594201 LSWHRGCYVNXXLD-GORDUTHDSA-N 1 261.369 CD 1.961 3 Anodyne high CDABHO [NH3+]C/C=C/COc1cc(CN2CCCCC2)ccn1