O=C(C[S@@](=O)C(c1ccccc1)c1ccccc1)NO ZINC000000000012 50/22/38/169502238 CGNMLOKEMNBUAI-FQEVSTJZSA-N 0 289.356 CE 2.03 0 Mild ref CEEARN O=C(C[S@@](=O)C(c1ccccc1)c1ccccc1)NO in-man Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1 ZINC000000000909 11/66/02/361116602 SOYCMDCMZDHQFP-UHFFFAOYSA-N -1 255.273 CE 2.127 0 Anodyne ref CEAARM Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1 in-man CN(C)C(=O)Oc1ccc[n+](Cc2ccccc2)c1 ZINC000000001020 11/65/43/361116543 JWSLMDWREGSKAJ-UHFFFAOYSA-N 1 257.313 CE 2.083 0 Anodyne ref CEABRO CN(C)C(=O)Oc1ccc[n+](Cc2ccccc2)c1 in-man CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 ZINC000000001982 11/65/32/361116532 DBABZHXKTCFAPX-UHFFFAOYSA-N -1 285.365 CE 2.196 0 Anodyne ref CEAARM CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1 fda Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 ZINC000000002191 50/36/75/169503675 UPSPUYADGBWSHF-UHFFFAOYSA-N -1 257.289 CE 2.192 0 Anodyne ref CEAARM Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1 fda NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1 ZINC000000006156 11/66/87/361116687 YFGHCGITMMYXAQ-IBGZPJMESA-N 0 273.357 CE 2.01 0 Anodyne ref CEAARN NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1 fda N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1 ZINC000000056538 12/23/89/361122389 FWBHETKCLVMNFS-UHFFFAOYSA-N 2 277.331 CE 2.403 0 Anodyne ref CEAARP NC(=[NH2+])c1ccc(-c2cc3ccc(C(N)=[NH2+])cc3[nH]2)cc1 in-vitro Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc1 ZINC000000056805 12/24/83/361122483 DUTLOVSBVBGNDM-UHFFFAOYSA-N -1 271.338 CE 2.208 0 Anodyne ref CEAARM Cc1ccc(S(=O)(=O)[N-]C(=O)OC(C)(C)C)cc1 O=C(O)[C@@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000000057122 12/25/91/361122591 ZSAIHAKADPJIGN-LBPRGKRZSA-N -1 263.293 CE 2.262 0 Anodyne ref CEAARM O=C([O-])[C@@H]1CCCCN1C(=O)OCc1ccccc1 O=C(O)[C@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000000057123 52/08/71/169520871 ZSAIHAKADPJIGN-GFCCVEGCSA-N -1 263.293 CE 2.262 0 Anodyne ref CEAARM O=C([O-])[C@H]1CCCCN1C(=O)OCc1ccccc1 in-vitro CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O ZINC000000057554 12/25/27/361122527 HFPVZPNLMJDJFB-GFCCVEGCSA-N -1 277.32 CE 2.433 0 Anodyne ref CEAARM CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1C(=O)[O-] Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1 ZINC000000120092 13/16/21/361131621 FZFLTDNAHASQQC-RVDMUPIBSA-N 0 274.345 CE 2.307 0 Mild ref CEEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1 Cc1ccc(I)c(C(=O)O)c1 ZINC000000134028 13/35/34/361133534 INGWGCDYAJKXKP-UHFFFAOYSA-N -1 262.046 CE 2.298 0 Anodyne ref CEAARM Cc1ccc(I)c(C(=O)[O-])c1 COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC ZINC000000155726 13/70/44/361137044 OUEXNQRVYGYGIK-UHFFFAOYSA-N 0 257.673 CE 2.094 0 Anodyne ref CEAARN COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000000156948 13/74/21/361137421 FPRSPUHXEPWUBZ-HNNXBMFYSA-N 1 255.317 CE 2.3 1 Anodyne mid CEAAMO [NH3+][C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000000156948 13/74/12/361137412 FPRSPUHXEPWUBZ-HNNXBMFYSA-N 0 255.317 CE 2.3 0 Anodyne ref CEAARN N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1 ZINC000000158638 13/76/46/361137646 URTPNQRAHXRPMP-UHFFFAOYSA-N -1 263.293 CE 2.12 0 Anodyne ref CEAARM O=C([O-])C1CCN(C(=O)OCc2ccccc2)CC1 Ic1ccc(-n2cccn2)cc1 ZINC000000158885 13/72/85/361137285 ADIQBEMLKKKISJ-UHFFFAOYSA-N 0 270.073 CE 2.477 0 Anodyne ref CEAARN Ic1ccc(-n2cccn2)cc1 O=C(O)c1ccc2c(c1)C(=O)c1cc(C(=O)O)ccc1-2 ZINC000000266972 25/23/78/304252378 XMIFYVJZYNTBTI-UHFFFAOYSA-N -2 268.224 CE 2.294 0 Anodyne ref CEAARL O=C([O-])c1ccc2c(c1)C(=O)c1cc(C(=O)[O-])ccc1-2 COc1cc(Br)c(CC(=O)O)cc1OC ZINC000000391762 62/77/77/169627777 MDOLAGJKKZEHHW-UHFFFAOYSA-N -1 275.098 CE 2.093 0 Anodyne ref CEAARM COc1cc(Br)c(CC(=O)[O-])cc1OC CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O ZINC000000392028 16/95/41/361169541 NSVNKQLSGGKNKB-LLVKDONJSA-N -1 265.309 CE 2.412 0 Anodyne ref CEAARM CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] in-vitro CCN(c1ccccc1)S(=O)(=O)c1ccccc1N ZINC000000393827 16/95/27/361169527 OXZNTECZWGFYMM-UHFFFAOYSA-N 0 276.361 CE 2.484 0 Anodyne ref CEAARN CCN(c1ccccc1)S(=O)(=O)c1ccccc1N O=C(O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O ZINC000000395932 17/09/01/361170901 KNEXGVPHPGXAGF-UHFFFAOYSA-N -1 265.215 CE 2.313 0 Anodyne ref CEAARM O=C([O-])c1cn(C2CC2)c2cc(F)c(F)cc2c1=O CCOC(=O)c1cc(C(=O)OCC)cc(C(=O)OCC)c1 ZINC000000396132 17/08/76/361170876 KXGOWZRHSOJOLF-UHFFFAOYSA-N 0 294.303 CE 2.217 0 Anodyne ref CEAARN CCOC(=O)c1cc(C(=O)OCC)cc(C(=O)OCC)c1 CN(C1CCCCC1)S(=O)(=O)c1ccccc1N ZINC000000403398 17/04/16/361170416 IPEHSCPRVOWQFQ-UHFFFAOYSA-N 0 268.382 CE 2.222 0 Anodyne ref CEAARN CN(C1CCCCC1)S(=O)(=O)c1ccccc1N CCOC(=O)c1cccc(I)c1 ZINC000000403477 63/15/55/169631555 POGCXCWRMMXDAQ-UHFFFAOYSA-N 0 276.073 CE 2.468 0 Anodyne ref CEAARN CCOC(=O)c1cccc(I)c1 in-vitro NC(=O)N1c2ccccc2C[C@@H](O)c2ccccc21 ZINC000000896937 56/70/34/279567034 BMPDWHIDQYTSHX-CQSZACIVSA-N 0 254.289 CE 2.493 0 Anodyne ref CEAARN NC(=O)N1c2ccccc2C[C@@H](O)c2ccccc21 world NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21 ZINC000000896938 56/69/40/279566940 BMPDWHIDQYTSHX-AWEZNQCLSA-N 0 254.289 CE 2.493 0 Anodyne ref CEAARN NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21 world CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 ZINC000000900555 68/28/74/169682874 HDHLIWCXDDZUFH-UHFFFAOYSA-N 0 253.375 CE 2.378 0 Anodyne ref CEAARN CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 in-vitro COc1ccc(C=O)cc1I ZINC000001410775 29/78/04/286297804 RVWOHBWQJGLXIJ-UHFFFAOYSA-N 0 262.046 CE 2.112 0 Anodyne ref CEAARN COc1ccc(C=O)cc1I CC(C)(C)OC(=O)N1CCC[C@@H](CCC(=O)O)C1 ZINC000001420814 20/54/94/361205494 ZVYVZEUADCRFHK-JTQLQIEISA-N -1 257.33 CE 2.498 0 Anodyne ref CEAARM CC(C)(C)OC(=O)N1CCC[C@@H](CCC(=O)[O-])C1 CC(C)(C)OC(=O)N1CCC[C@H](CCC(=O)O)C1 ZINC000001420815 20/49/42/361204942 ZVYVZEUADCRFHK-SNVBAGLBSA-N -1 257.33 CE 2.498 0 Anodyne ref CEAARM CC(C)(C)OC(=O)N1CCC[C@H](CCC(=O)[O-])C1 CC(C)(C)OC(=O)N1CCC(CCC(=O)O)CC1 ZINC000001433133 70/56/50/169705650 XWZDPNBLQJCKNC-UHFFFAOYSA-N -1 257.33 CE 2.498 0 Anodyne ref CEAARM CC(C)(C)OC(=O)N1CCC(CCC(=O)[O-])CC1 COC(=O)C1CCN(C(=O)OCc2ccccc2)CC1 ZINC000001433138 70/55/88/169705588 SLMXUTJFULFSMQ-UHFFFAOYSA-N 0 277.32 CE 2.208 0 Anodyne ref CEAARN COC(=O)C1CCN(C(=O)OCc2ccccc2)CC1 CCOC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C ZINC000001433348 70/55/49/169705549 KBDNAOCLKIBYPH-SNVBAGLBSA-N 0 257.33 CE 2.339 0 Anodyne ref CEAARN CCOC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C COC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000001436074 20/63/64/361206364 ADFSCQGCEAKLOE-UHFFFAOYSA-N 0 257.33 CE 2.197 0 Anodyne ref CEAARN COC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1 O=[N+]([O-])c1cc(I)cnc1Cl ZINC000001436092 20/67/40/361206740 PIJMRJPJERUFNI-UHFFFAOYSA-N 0 284.44 CE 2.248 0 Bother ref CEBARN O=[N+]([O-])c1cc(I)cnc1Cl COc1cc(Br)cc(C(=O)O)c1OC ZINC000001563922 20/89/49/361208949 ZKMWQUDSDYOEJQ-UHFFFAOYSA-N -1 261.071 CE 2.164 0 Anodyne ref CEAARM COc1cc(Br)cc(C(=O)[O-])c1OC COc1ccc(I)c([N+](=O)[O-])c1 ZINC000001606074 32/25/17/286322517 JWZODIRSJJQOKY-UHFFFAOYSA-N 0 279.033 CE 2.208 0 Bother ref CEBARN COc1ccc(I)c([N+](=O)[O-])c1 CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O ZINC000001638000 21/39/21/361213921 NSJDRLWFFAWSFP-NSHDSACASA-N -1 251.282 CE 2.166 0 Anodyne ref CEAARM CCC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] COC(=O)c1ccc(I)c(C)c1 ZINC000001646468 15/92/52/277159252 HCSGWQGKCVQIRM-UHFFFAOYSA-N 0 276.073 CE 2.386 0 Anodyne ref CEAARN COC(=O)c1ccc(I)c(C)c1 in-vitro O=C(O)CCc1ccc(I)cc1 ZINC000001663872 21/44/95/361214495 SJMRZGIIQIWIFS-UHFFFAOYSA-N -1 276.073 CE 2.308 0 Anodyne ref CEAARM O=C([O-])CCc1ccc(I)cc1 COC(=O)c1cccc(I)c1 ZINC000001667091 21/53/86/361215386 NPXOIGSBRLCOSD-UHFFFAOYSA-N 0 262.046 CE 2.078 0 Anodyne ref CEAARN COC(=O)c1cccc(I)c1 COC(=O)c1cc(Br)cc([N+](=O)[O-])c1 ZINC000001676683 14/92/39/277149239 DDJCZBFPZLYREP-UHFFFAOYSA-N 0 260.043 CE 2.144 0 Bother ref CEBARN COC(=O)c1cc(Br)cc([N+](=O)[O-])c1 O=C(OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000001684085 74/17/11/169741711 ZYZXGWGQYNTGAU-UHFFFAOYSA-N 0 270.284 CE 2.473 0 Anodyne ref CEAARN O=C(OCc1ccccc1)C(=O)OCc1ccccc1 COc1ccc(C(=O)CBr)cc1OC ZINC000001703889 18/40/74/560184074 NUAIPKMBWNVQIM-UHFFFAOYSA-N 0 259.099 CE 2.281 0 Reactive ref CEGARN COc1ccc(C(=O)CBr)cc1OC in-vitro Cc1ccc(S(=O)(=O)OCC(F)(F)F)cc1 ZINC000001713407 18/53/33/292185333 IGKCQDUYZULGBM-UHFFFAOYSA-N 0 254.229 CE 2.263 0 Mild ref CEEARN Cc1ccc(S(=O)(=O)OCC(F)(F)F)cc1 N#CCC[C@](Br)(C#N)CBr ZINC000001850513 18/51/54/560185154 DHVLDKHFGIVEIP-ZCFIWIBFSA-N 0 265.936 CE 2.342 0 Reactive ref CEGARN N#CCC[C@](Br)(C#N)CBr in-vitro N#CCC[C@@](Br)(C#N)CBr ZINC000001850515 18/51/60/560185160 DHVLDKHFGIVEIP-LURJTMIESA-N 0 265.936 CE 2.342 0 Reactive ref CEGARN N#CCC[C@@](Br)(C#N)CBr in-vitro CC(C)NC[C@H](O)COc1cccc2cc([C@@H](C)O)oc12 ZINC000002002687 22/47/75/361224775 SOBIXRUSPZTLPQ-YPMHNXCESA-N 1 293.363 CE 2.224 0 Anodyne ref CEAARO CC(C)[NH2+]C[C@H](O)COc1cccc2cc([C@@H](C)O)oc12 CC(C)NC[C@@H](O)COc1cccc2cc([C@@H](C)O)oc12 ZINC000002002688 22/50/89/361225089 SOBIXRUSPZTLPQ-DGCLKSJQSA-N 1 293.363 CE 2.224 0 Anodyne ref CEAARO CC(C)[NH2+]C[C@@H](O)COc1cccc2cc([C@@H](C)O)oc12 CC(C)NC[C@H](O)COc1cccc2cc([C@H](C)O)oc12 ZINC000002002689 22/50/82/361225082 SOBIXRUSPZTLPQ-AAEUAGOBSA-N 1 293.363 CE 2.224 0 Anodyne ref CEAARO CC(C)[NH2+]C[C@H](O)COc1cccc2cc([C@H](C)O)oc12 CC(C)NC[C@@H](O)COc1cccc2cc([C@H](C)O)oc12 ZINC000002002690 22/47/88/361224788 SOBIXRUSPZTLPQ-WCQYABFASA-N 1 293.363 CE 2.224 0 Anodyne ref CEAARO CC(C)[NH2+]C[C@@H](O)COc1cccc2cc([C@H](C)O)oc12 CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000002015152 22/67/00/361226700 NEZONWMXZKDMKF-SNVBAGLBSA-N -1 288.299 CE 2.12 3 Mild high CEEAHM CC(C)=CC[C@@H](O)C1=CC(=O)c2c([O-])ccc(O)c2C1=O in-man endogenous CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000002015152 22/66/94/361226694 NEZONWMXZKDMKF-SNVBAGLBSA-N -1 288.299 CE 2.12 3 Mild high CEEAHM CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc([O-])c2C1=O in-man endogenous CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000002015152 22/66/92/361226692 NEZONWMXZKDMKF-SNVBAGLBSA-N 0 288.299 CE 2.12 0 Mild ref CEEARN CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O in-man endogenous CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC ZINC000002019953 01/82/04/276018204 QTGIAADRBBLJGA-VIFPVBQESA-N 0 284.381 CE 2.17 3 Anodyne high CEAAHN CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC fda CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC ZINC000002019953 01/82/01/276018201 QTGIAADRBBLJGA-VIFPVBQESA-N 1 284.381 CE 2.17 0 Anodyne ref CEAARO CCC[NH2+][C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC fda O=C(O)CCCCNC(=O)OCc1ccccc1 ZINC000002030656 22/65/45/361226545 QYYPKLYDFCYGPG-UHFFFAOYSA-N -1 251.282 CE 2.168 0 Anodyne ref CEAARM O=C([O-])CCCCNC(=O)OCc1ccccc1 O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1 ZINC000002146859 23/99/22/304239922 LFEWXDOYPCWFHR-UHFFFAOYSA-N -2 270.24 CE 2.314 0 Anodyne ref CEAARL O=C([O-])c1ccc(C(=O)c2ccc(C(=O)[O-])cc2)cc1 CCN(CCCS(=O)(=O)O)c1cccc(C)c1 ZINC000002168676 92/25/09/284922509 IBSUMVZKDLDAEK-UHFFFAOYSA-N -1 257.355 CE 2.099 0 Anodyne ref CEAARM CCN(CCCS(=O)(=O)[O-])c1cccc(C)c1 in-vitro O=C(O)c1ccc(I)cc1F ZINC000002243114 24/57/51/304245751 OLQSJAFBRCOGPQ-UHFFFAOYSA-N -1 266.009 CE 2.128 0 Anodyne ref CEAARM O=C([O-])c1ccc(I)cc1F Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)O ZINC000002381622 60/72/71/302607271 FHNRXEYKJBDNKP-UHFFFAOYSA-N -1 258.299 CE 2.497 0 Anodyne ref CEAARM Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)[O-] CC(=O)Nc1ccc(Br)c(C(=O)O)c1 ZINC000002390026 19/00/56/278190056 JUWQEPVNDAKOQG-UHFFFAOYSA-N -1 258.071 CE 2.106 0 Anodyne ref CEAARM CC(=O)Nc1ccc(Br)c(C(=O)[O-])c1 O=C(O)C[C@H](Sc1nc2ccccc2s1)C(=O)O ZINC000002504744 23/66/06/361236606 KRDSXENYLDIORL-QMMMGPOBSA-N -2 283.33 CE 2.316 0 Anodyne ref CEAARL O=C([O-])C[C@H](Sc1nc2ccccc2s1)C(=O)[O-] CCOC(=O)c1ccccc1I ZINC000002510130 23/66/21/361236621 QOUFDDUDXYJWHV-UHFFFAOYSA-N 0 276.073 CE 2.468 0 Anodyne ref CEAARN CCOC(=O)c1ccccc1I CCOC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C ZINC000002510698 23/63/02/361236302 KBDNAOCLKIBYPH-JTQLQIEISA-N 0 257.33 CE 2.339 0 Anodyne ref CEAARN CCOC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C COc1cccc(F)c1I ZINC000002510743 45/45/42/286454542 CPTMVKLYWHEOMG-UHFFFAOYSA-N 0 252.026 CE 2.439 0 Anodyne ref CEAARN COc1cccc(F)c1I CCOC(=O)c1cc(I)ccc1N ZINC000002525548 80/25/10/169802510 FPCLHSGOJPEKKE-UHFFFAOYSA-N 0 291.088 CE 2.05 0 Anodyne ref CEAARN CCOC(=O)c1cc(I)ccc1N COP(=O)(CC(=O)COc1ccccc1)OC ZINC000002539327 80/58/11/169805811 NQTSTBMCCAVWOS-UHFFFAOYSA-N 0 258.21 CE 2.12 0 Anodyne ref CEAARN COP(=O)(CC(=O)COc1ccccc1)OC Fc1c(I)ccnc1Cl ZINC000002539924 23/90/34/361239034 GONULLRFSHKLBS-UHFFFAOYSA-N 0 257.433 CE 2.479 0 Anodyne ref CEAARN Fc1c(I)ccnc1Cl CC(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002548790 23/93/31/361239331 RUWLFSCBPCABKC-UHFFFAOYSA-N 0 263.702 CE 2.43 0 Bother ref CEBARN CC(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1 ZINC000002553992 38/42/35/278384235 YLKHACHFJMCIRE-UHFFFAOYSA-N 1 254.374 CE 2.387 0 Anodyne ref CEAARO CC(C)(C)OC(=O)N1CCC2(CC[NH2+]CC2)CC1 COC(=O)c1ccc(C)c(I)c1 ZINC000002559798 15/78/99/277157899 NKMHAOTZPFVSPC-UHFFFAOYSA-N 0 276.073 CE 2.386 0 Anodyne ref CEAARN COC(=O)c1ccc(C)c(I)c1 CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)cc1)C(=O)O ZINC000002560863 24/01/68/361240168 APVBZIOLJVJCLT-LBPRGKRZSA-N -1 295.335 CE 2.255 0 Anodyne ref CEAARM CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-] in-vitro Cc1c(I)cccc1C(=O)O ZINC000002562423 45/31/68/394453168 XGNKIHYPOWUMKL-UHFFFAOYSA-N -1 262.046 CE 2.298 0 Anodyne ref CEAARM Cc1c(I)cccc1C(=O)[O-] CCOC(=O)c1nc2ccccn2c1Br ZINC000002563820 80/95/88/169809588 MPILHKPXTMEIMG-UHFFFAOYSA-N 0 269.098 CE 2.274 0 Anodyne ref CEAARN CCOC(=O)c1nc2ccccn2c1Br Cc1ccc(S(=O)(=O)Oc2cccccc2=O)cc1 ZINC000002567314 81/03/77/169810377 AWUMFQREGHLKJB-UHFFFAOYSA-N 0 276.313 CE 2.123 0 Anodyne ref CEAARN Cc1ccc(S(=O)(=O)Oc2cccccc2=O)cc1 COc1cccc(I)c1C=O ZINC000002599165 24/23/90/361242390 LZAUUWTZEOYENR-UHFFFAOYSA-N 0 262.046 CE 2.112 0 Anodyne ref CEABRN COc1cccc(I)c1C=O Nc1ccccc1C(=O)OCC(=O)c1ccccc1 ZINC000003083759 26/24/80/361262480 RLYWUFWEFSCIKM-UHFFFAOYSA-N 0 255.273 CE 2.309 0 Anodyne ref CEAARN Nc1ccccc1C(=O)OCC(=O)c1ccccc1 CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O ZINC000003830339 28/97/80/361289780 IXHBTMCLRNMKHZ-LBPRGKRZSA-N 1 291.391 CE 2.333 0 Anodyne ref CEAARO CC(C)(C)[NH2+]C[C@H](O)COc1cccc2c1CCCC2=O fda N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1 ZINC000003830706 45/39/93/394453993 XNYZHCFCZNMTFY-UHFFFAOYSA-N 2 281.323 CE 2.366 0 Clean ref CECARP NC(=[NH2+])c1ccc(/N=N/Nc2ccc(C(N)=[NH2+])cc2)cc1 world NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1 ZINC000003831139 91/44/67/169914467 YFGHCGITMMYXAQ-LJQANCHMSA-N 0 273.357 CE 2.01 0 Anodyne ref CEAARN NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1 fda O=CC(Br)(Br)Br ZINC000003860793 29/14/39/361291439 YTGSYRVSBPFKMQ-UHFFFAOYSA-N 0 280.741 CE 2.024 0 Mild ref CEEARN O=CC(Br)(Br)Br O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1 ZINC000003871541 26/50/76/280265076 OTBXOEAOVRKTNQ-UHFFFAOYSA-N 0 256.092 CE 2.117 0 Anodyne ref CEAARN O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1 fda O=C(O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000003878688 09/09/93/304090993 UOMKBIIXHQIERR-UHFFFAOYSA-N -1 253.257 CE 2.239 0 Bother ref CEBARM O=C([O-])Cn1c2ccccc2c(=O)c2ccccc21 in-man CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000003879146 45/39/35/394453935 UFFIYCVVTWWGGH-UHFFFAOYSA-N 1 255.705 CE 2.0 2 Bother low CEBALO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000003879146 45/39/26/394453926 UFFIYCVVTWWGGH-UHFFFAOYSA-N 0 255.705 CE 2.0 0 Bother ref CEBARN CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 CC(C)(C)OC(=O)N1CCc2c(sc(N)c2C#N)C1 ZINC000003883853 19/45/85/277194585 HFWVFBQVIXKINU-UHFFFAOYSA-N 0 279.365 CE 2.495 0 Mild ref CEEARN CC(C)(C)OC(=O)N1CCc2c(sc(N)c2C#N)C1 O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O ZINC000003884670 92/01/20/169920120 ZHXRDXTYPCPBTI-UHFFFAOYSA-N -1 283.283 CE 2.301 0 Anodyne ref CEAARM O=C([O-])CCCN1C(=O)c2cccc3cccc(c23)C1=O in-vitro CNc1ccc(N)c2c1C(=O)c1ccccc1C2=O ZINC000003901227 04/45/59/277044559 ICVRBKCRXNVOJC-UHFFFAOYSA-N 0 252.273 CE 2.086 0 Clean ref CECBRN CNc1ccc(N)c2c1C(=O)c1ccccc1C2=O COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(C)C2 ZINC000004102421 30/03/35/361300335 GJRMHIXYLGOZSE-JDFRZJQESA-N 0 289.375 CE 2.074 3 Anodyne high CEAAHN COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(C)C2 in-vitro biogenic COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(C)C2 ZINC000004102421 30/03/29/361300329 GJRMHIXYLGOZSE-JDFRZJQESA-N 1 289.375 CE 2.074 1 Anodyne mid CEAAMO COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CC[N@H+](C)C2 in-vitro biogenic COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(C)C2 ZINC000004102421 30/03/17/361300317 GJRMHIXYLGOZSE-JDFRZJQESA-N 1 289.375 CE 2.074 0 Anodyne ref CEAARO COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CC[N@@H+](C)C2 in-vitro biogenic CC(C)(C)OC(=O)NCc1cccc(C(=O)O)c1 ZINC000004202417 30/57/17/361305717 MQNHKLMHRZYTBZ-UHFFFAOYSA-N -1 251.282 CE 2.409 0 Anodyne ref CEAARM CC(C)(C)OC(=O)NCc1cccc(C(=O)[O-])c1 O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O ZINC000004252698 30/77/48/361307748 CRBYNQCDRNZCNX-DUXPYHPUSA-N -2 288.255 CE 2.111 3 Mild high CEEBHL O=C(/C=C/c1ccc(O)c(O)c1)c1c([O-])cc(O)cc1[O-] in-vitro O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O ZINC000004252698 30/77/45/361307745 CRBYNQCDRNZCNX-DUXPYHPUSA-N 0 288.255 CE 2.111 1 Mild mid CEEBMN O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O in-vitro O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O ZINC000004252698 30/77/39/361307739 CRBYNQCDRNZCNX-DUXPYHPUSA-N -1 288.255 CE 2.111 0 Mild ref CEEBRM O=C(/C=C/c1ccc(O)c(O)c1)c1c([O-])cc(O)cc1O in-vitro O=C(O)c1cc(Br)cnc1Br ZINC000004287785 22/15/61/304221561 BRPWRSWAXHWEPS-UHFFFAOYSA-N -1 280.903 CE 2.305 0 Anodyne ref CEAARM O=C([O-])c1cc(Br)cnc1Br O=C(O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12 ZINC000004521715 97/71/48/169977148 DJFNQJJTTPMBIL-UHFFFAOYSA-N -1 294.267 CE 2.188 0 Bother ref CEBARM O=C([O-])CCCCCNc1ccc([N+](=O)[O-])c2nonc12 in-vitro