CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 ZINC000000003742 61/53/56/406615356 OGJPXUAPXNRGGI-UHFFFAOYSA-N -1 319.336 DD 1.268 3 Anodyne high DDAAHM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21 world CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 ZINC000000003742 61/53/42/406615342 OGJPXUAPXNRGGI-UHFFFAOYSA-N 0 319.336 DD 1.268 0 Anodyne ref DDAARN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21 world COc1cc(=O)n(C)c2c(OC[C@@H](O)C(C)(C)O)cccc12 ZINC000000035532 61/41/36/406614136 IUPYLWAXGAJZQC-CYBMUJFWSA-N 0 307.346 DD 1.058 0 Anodyne ref DDAARN COc1cc(=O)n(C)c2c(OC[C@@H](O)C(C)(C)O)cccc12 in-vitro COc1cc(C(=O)N[C@H](C(=O)O)C(C)C)cc(OC)c1OC ZINC000000073946 68/46/87/180684687 QTUHHHIOMGXNRY-LBPRGKRZSA-N -1 311.334 DD 1.551 0 Anodyne ref DDAARM COc1cc(C(=O)N[C@H](C(=O)[O-])C(C)C)cc(OC)c1OC in-vitro biogenic Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2 ZINC000000155806 45/29/96/280452996 WZUVPPKBWHMQCE-XJKSGUPXSA-N 0 302.282 DD 1.32 0 Clean ref DDCARN Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2 in-vitro biogenic COc1ccc(S(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cc1 ZINC000000166158 62/59/60/406625960 AFNBBRUKSKERPY-AWEZNQCLSA-N -1 321.354 DD 1.799 0 Anodyne ref DDAARM COc1ccc(S(=O)(=O)N[C@H](C(=O)[O-])c2ccccc2)cc1 O=C(O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 ZINC000000166172 62/62/90/406626290 RDYJUVZFLCNBPH-ZDUSSCGKSA-N -1 309.318 DD 1.93 0 Anodyne ref DDAARM O=C([O-])[C@@H](NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 O=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000000169238 62/61/31/406626131 WQUWIRWFTDFGFT-UHFFFAOYSA-N -1 303.767 DD 1.825 0 Anodyne ref DDAARM O=C([O-])C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)cc1 ZINC000000207899 15/64/58/295156458 SMLSGZWTQNCHJF-LMOYCYGVSA-N -1 301.298 DD 1.066 0 Anodyne ref DDAARM COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)cc1 CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1 ZINC000000258718 20/31/06/278203106 DSOOEHVNCNKAPL-LBPRGKRZSA-N -1 314.363 DD 1.032 0 Anodyne ref DDAARM CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)cc1 COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)c1 ZINC000000335505 63/87/50/406638750 WDXKXEGGFYAZRU-LMOYCYGVSA-N -1 301.298 DD 1.066 0 Anodyne ref DDAARM COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)c1 COc1c2c(cc3c1[C@@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 ZINC000000490640 18/87/05/286188705 QJPOLHYFCZTYBZ-CYBMUJFWSA-N 1 319.357 DD 1.891 2 Anodyne low DDAALO COc1c2c(cc3c1[C@@H](CC(=O)C=C(C)O)[N@@H+](C)CC3)OCO2 COc1c2c(cc3c1[C@@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 ZINC000000490640 18/87/04/286188704 QJPOLHYFCZTYBZ-CYBMUJFWSA-N 1 319.357 DD 1.891 2 Anodyne low DDAALO COc1c2c(cc3c1[C@@H](CC(=O)C=C(C)O)[N@H+](C)CC3)OCO2 COc1c2c(cc3c1[C@@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 ZINC000000490640 18/87/03/286188703 QJPOLHYFCZTYBZ-CYBMUJFWSA-N 0 319.357 DD 1.891 1 Anodyne mid DDAAMN COc1c2c(cc3c1[C@@H](CC(O)=CC(C)=O)N(C)CC3)OCO2 COc1c2c(cc3c1[C@@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 ZINC000000490640 18/87/02/286188702 QJPOLHYFCZTYBZ-CYBMUJFWSA-N 0 319.357 DD 1.891 1 Anodyne mid DDAAMN COc1c2c(cc3c1[C@@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 COc1c2c(cc3c1[C@@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 ZINC000000490640 18/87/01/286188701 QJPOLHYFCZTYBZ-CYBMUJFWSA-N 0 319.357 DD 1.891 0 Anodyne ref DDAARN COc1c2c(cc3c1[C@@H](CC(=O)C=C(C)O)N(C)CC3)OCO2 COc1c2c(cc3c1[C@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 ZINC000000490641 36/55/92/277365592 QJPOLHYFCZTYBZ-ZDUSSCGKSA-N 1 319.357 DD 1.891 2 Anodyne low DDAALO COc1c2c(cc3c1[C@H](CC(=O)C=C(C)O)[N@@H+](C)CC3)OCO2 COc1c2c(cc3c1[C@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 ZINC000000490641 36/55/90/277365590 QJPOLHYFCZTYBZ-ZDUSSCGKSA-N 1 319.357 DD 1.891 2 Anodyne low DDAALO COc1c2c(cc3c1[C@H](CC(=O)C=C(C)O)[N@H+](C)CC3)OCO2 COc1c2c(cc3c1[C@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 ZINC000000490641 36/55/88/277365588 QJPOLHYFCZTYBZ-ZDUSSCGKSA-N 1 319.357 DD 1.891 1 Anodyne mid DDAAMO COc1c2c(cc3c1[C@H](CC(O)=CC(C)=O)N(C)CC3)OCO2 COc1c2c(cc3c1[C@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 ZINC000000490641 36/55/86/277365586 QJPOLHYFCZTYBZ-ZDUSSCGKSA-N 0 319.357 DD 1.891 1 Anodyne mid DDAAMN COc1c2c(cc3c1[C@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 COc1c2c(cc3c1[C@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 ZINC000000490641 36/55/84/277365584 QJPOLHYFCZTYBZ-ZDUSSCGKSA-N 0 319.357 DD 1.891 0 Anodyne ref DDAARN COc1c2c(cc3c1[C@H](CC(=O)C=C(C)O)N(C)CC3)OCO2 Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@H]3CCC[C@@H]3C2)cc1 ZINC000000523925 65/29/76/406652976 BOVGTQGAOIONJV-CHWSQXEVSA-N 0 323.418 DD 1.834 2 Mild low DDEALN Cc1ccc(S(=O)(=O)N=C(O)NN2C[C@H]3CCC[C@@H]3C2)cc1 world Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@H]3CCC[C@@H]3C2)cc1 ZINC000000523925 65/29/72/406652972 BOVGTQGAOIONJV-CHWSQXEVSA-N -1 323.418 DD 1.834 1 Mild mid DDEAMM Cc1ccc(S(=O)(=O)N=C([O-])NN2C[C@H]3CCC[C@@H]3C2)cc1 world Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@H]3CCC[C@@H]3C2)cc1 ZINC000000523925 65/29/64/406652964 BOVGTQGAOIONJV-CHWSQXEVSA-N -1 323.418 DD 1.834 1 Mild mid DDEAMM Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@H]3CCC[C@@H]3C2)cc1 world Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@H]3CCC[C@@H]3C2)cc1 ZINC000000523925 65/29/57/406652957 BOVGTQGAOIONJV-CHWSQXEVSA-N -1 323.418 DD 1.834 0 Mild ref DDEARM Cc1ccc(S(=O)([O-])=NC(=O)NN2C[C@H]3CCC[C@@H]3C2)cc1 world Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@@H]3CCC[C@H]3C2)cc1 ZINC000000523926 48/39/27/525483927 BOVGTQGAOIONJV-STQMWFEESA-N 0 323.418 DD 1.834 2 Mild low DDEALN Cc1ccc(S(=O)(=O)N=C(O)NN2C[C@@H]3CCC[C@H]3C2)cc1 world Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@@H]3CCC[C@H]3C2)cc1 ZINC000000523926 48/39/19/525483919 BOVGTQGAOIONJV-STQMWFEESA-N -1 323.418 DD 1.834 1 Mild mid DDEAMM Cc1ccc(S(=O)(=O)N=C([O-])NN2C[C@@H]3CCC[C@H]3C2)cc1 world Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@@H]3CCC[C@H]3C2)cc1 ZINC000000523926 48/39/12/525483912 BOVGTQGAOIONJV-STQMWFEESA-N -1 323.418 DD 1.834 1 Mild mid DDEAMM Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@@H]3CCC[C@H]3C2)cc1 world Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@@H]3CCC[C@H]3C2)cc1 ZINC000000523926 48/39/00/525483900 BOVGTQGAOIONJV-STQMWFEESA-N -1 323.418 DD 1.834 0 Mild ref DDEARM Cc1ccc(S(=O)([O-])=NC(=O)NN2C[C@@H]3CCC[C@H]3C2)cc1 world COc1ccc(CCn2c(N)cc(=O)[nH]c2=S)cc1OC ZINC000001071201 66/18/70/406661870 BKQGOJCZGYSRSN-UHFFFAOYSA-N -1 307.375 DD 1.748 1 Anodyne mid DDAAMM COc1ccc(CCn2c(N)cc(=O)[n-]c2=S)cc1OC aggregator COc1ccc(CCn2c(N)cc(=O)[nH]c2=S)cc1OC ZINC000001071201 66/18/53/406661853 BKQGOJCZGYSRSN-UHFFFAOYSA-N 0 307.375 DD 1.748 0 Anodyne ref DDAARN COc1ccc(CCn2c(N)cc(=O)[nH]c2=S)cc1OC aggregator CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 ZINC000001530728 67/12/54/406671254 VMXUWOKSQNHOCA-UKTHLTGXSA-N 0 314.411 DD 1.459 1 Bother mid DDBAMN CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 fda CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 ZINC000001530728 67/12/40/406671240 VMXUWOKSQNHOCA-UKTHLTGXSA-N 1 314.411 DD 1.459 0 Bother ref DDBARO CNC(=C[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1 fda O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O ZINC000001673026 67/44/20/406674420 FCQJEPASRCXVCB-UHFFFAOYSA-N -2 314.231 DD 1.608 0 Bother ref DDBARL O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)[O-])cc2c1[O-] in-vitro O=C(O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000001802225 67/87/75/406678775 DZFXLKMJEOGJLV-SECBINFHSA-N -1 303.767 DD 1.825 0 Anodyne ref DDAARM O=C([O-])[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 COc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O ZINC000002028046 11/07/85/352110785 ROLKPLJIYRQHNY-LMOYCYGVSA-N -1 301.298 DD 1.066 0 Anodyne ref DDAARM COc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O NCCCCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O ZINC000002092568 37/44/94/303374494 MYBDPOHDPYQGSI-KGLIPLIRSA-N 1 303.406 DD 1.313 0 Anodyne ref DDAARO [NH3+]CCCCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O O=C(O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000002117362 17/17/23/304171723 JSHKCLVDTGIHEU-AWEZNQCLSA-N -1 310.309 DD 1.558 0 Anodyne ref DDAARM O=C([O-])[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O COc1cc(-c2noc(CCC(=O)O)n2)cc(OC)c1OC ZINC000002441851 68/79/56/406687956 ZBXYDRGUZTWARM-UHFFFAOYSA-N -1 308.29 DD 1.78 0 Anodyne ref DDAARM COc1cc(-c2noc(CCC(=O)[O-])n2)cc(OC)c1OC Cc1nn(CSc2nnc(C(F)F)n2N)c(C)c1[N+](=O)[O-] ZINC000002554034 68/96/55/406689655 UDSNNHAUPITKHR-UHFFFAOYSA-N 0 319.297 DD 1.401 0 Bother ref DDBARN Cc1nn(CSc2nnc(C(F)F)n2N)c(C)c1[N+](=O)[O-] COc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1 ZINC000003021232 71/21/88/406712188 GPRPNZJUBMXNGB-UHFFFAOYSA-N -1 301.364 DD 1.619 0 Anodyne ref DDAARM COc1ccc(S(=O)(=O)NCCCCCC(=O)[O-])cc1 CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)O ZINC000003269033 71/62/67/406716267 LYHMMVJFPYHFMZ-SKDRFNHKSA-N -1 301.364 DD 1.473 0 Anodyne ref DDAARM CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)[O-] CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)O ZINC000003269034 71/57/69/406715769 LYHMMVJFPYHFMZ-CABZTGNLSA-N -1 301.364 DD 1.473 0 Anodyne ref DDAARM CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)[O-] COc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)O)cc1 ZINC000003289256 00/07/62/181000762 SHGHKXMUEWMGNJ-NSHDSACASA-N -1 319.404 DD 1.18 0 Anodyne ref DDAARM COc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)[O-])cc1 O=C(O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000003864735 05/06/71/181050671 DZFXLKMJEOGJLV-VIFPVBQESA-N -1 303.767 DD 1.825 0 Anodyne ref DDAARM O=C([O-])[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 O=C(O)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000003864743 05/05/12/181050512 LEZIFGBWZUCLNI-UHFFFAOYSA-N -1 314.319 DD 1.08 0 Bother ref DDBARM O=C([O-])C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 O=C(O)[C@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000003864744 05/11/55/181051155 AVATZSJXFSPYLU-VIFPVBQESA-N -1 314.319 DD 1.08 0 Bother ref DDBARM O=C([O-])[C@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 O=C(O)[C@@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000003864745 05/07/48/181050748 AVATZSJXFSPYLU-SECBINFHSA-N -1 314.319 DD 1.08 0 Bother ref DDBARM O=C([O-])[C@@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 ZINC000003869685 05/10/96/181051096 REFJWTPEDVJJIY-UHFFFAOYSA-N -1 302.238 DD 1.988 0 Clean ref DDCARM O=C1C=C([O-])C=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12 world endogenous aggregator O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 ZINC000003872446 71/95/50/406719550 AFSDNFLWKVMVRB-UHFFFAOYSA-N -2 302.194 DD 1.313 0 Clean ref DDCARL O=c1oc2c(O)c([O-])cc3c(=O)oc4c(O)c([O-])cc1c4c23 world metabolite O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 ZINC000003881558 05/24/38/181052438 YXOLAZRVSSWPPT-UHFFFAOYSA-N -1 302.238 DD 1.988 0 Anodyne ref DDAARM O=C1C=C([O-])C=C2OC(c3ccc(O)cc3O)C(=O)C(O)=C12 in-man endogenous CC(C)C[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O ZINC000003881760 17/68/10/279176810 LLGXVYIDBJEJNB-RDBSUJKOSA-N 0 303.406 DD 1.167 3 Anodyne high DDAAHN CC(C)C[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O CC(C)C[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O ZINC000003881760 17/68/05/279176805 LLGXVYIDBJEJNB-RDBSUJKOSA-N 1 303.406 DD 1.167 0 Anodyne ref DDAARO CC(C)C[C@H]([NH3+])C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)c1 ZINC000003881809 05/23/34/181052334 WDXKXEGGFYAZRU-OQMKEHIESA-N -1 301.298 DD 1.066 0 Anodyne ref DDAARM COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)c1 COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)c1 ZINC000003881810 05/24/21/181052421 WDXKXEGGFYAZRU-BRXULGCHSA-N -1 301.298 DD 1.066 0 Anodyne ref DDAARM COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)c1 COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)c1 ZINC000003881812 05/25/03/181052503 WDXKXEGGFYAZRU-NFFDBFGFSA-N -1 301.298 DD 1.066 0 Anodyne ref DDAARM COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)c1 COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)cc1 ZINC000003882382 15/66/06/295156606 SMLSGZWTQNCHJF-NFFDBFGFSA-N -1 301.298 DD 1.066 0 Anodyne ref DDAARM COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)cc1 COc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O ZINC000003882481 05/21/23/181052123 ROLKPLJIYRQHNY-OQMKEHIESA-N -1 301.298 DD 1.066 0 Anodyne ref DDAARM COc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@@H]3C1=O O=C(O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000003883091 05/24/85/181052485 UBGPKXCDBYKGFU-UHFFFAOYSA-N -1 302.33 DD 1.581 0 Anodyne ref DDAARM O=C([O-])C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1 O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 ZINC000003883167 05/23/65/181052365 JRSXZZNEKZTTJP-AWEZNQCLSA-N -1 323.345 DD 1.8 0 Anodyne ref DDAARM O=C([O-])[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 CC[C@H](C)[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O ZINC000004047047 71/62/63/287716263 KEPMHUZELDLQCA-ZWUHOBOKSA-N 0 303.406 DD 1.167 3 Anodyne high DDAAHN CC[C@H](C)[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O CC[C@H](C)[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O ZINC000004047047 71/62/55/287716255 KEPMHUZELDLQCA-ZWUHOBOKSA-N 1 303.406 DD 1.167 0 Anodyne ref DDAARO CC[C@H](C)[C@H]([NH3+])C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@H]1c1ccc(O)cc1 ZINC000004237605 72/22/97/406722297 NDEIJXLJDIKSLH-LLVKDONJSA-N 0 301.302 DD 1.291 0 Anodyne ref DDAARN COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@H]1c1ccc(O)cc1 COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@@H]1c1ccc(O)cc1 ZINC000004237606 72/37/45/406723745 NDEIJXLJDIKSLH-NSHDSACASA-N 0 301.302 DD 1.291 0 Anodyne ref DDAARN COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@@H]1c1ccc(O)cc1 CCn1nc(C)c(S(=O)(=O)N2CCC(C(=O)O)CC2)c1C ZINC000004294534 09/36/28/181093628 IQLHRFVHVIEJGI-UHFFFAOYSA-N -1 315.395 DD 1.005 0 Anodyne ref DDAARM CCn1nc(C)c(S(=O)(=O)N2CCC(C(=O)[O-])CC2)c1C Ic1nc[nH]c1I ZINC000004352727 72/24/29/406722429 XMWPTVMTXKJONE-UHFFFAOYSA-N 0 319.871 DD 1.619 0 Anodyne ref DDAARN Ic1nc[nH]c1I O=C(O)Cn1nc(-c2ccc(Br)cc2)ccc1=O ZINC000004542273 12/23/85/181122385 NMSSCFWIRVIXNK-UHFFFAOYSA-N -1 309.119 DD 1.757 0 Anodyne ref DDAARM O=C([O-])Cn1nc(-c2ccc(Br)cc2)ccc1=O NC1=C(c2nc3ccccc3s2)C(=O)CN1C[C@@H]1CCCO1 ZINC000005010604 19/06/24/181190624 WITCQHXMUAKCLS-JTQLQIEISA-N 0 315.398 DD 1.987 0 Mild ref DDEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1C[C@@H]1CCCO1 NC1=C(c2nc3ccccc3s2)C(=O)CN1C[C@H]1CCCO1 ZINC000005010607 19/05/85/181190585 WITCQHXMUAKCLS-SNVBAGLBSA-N 0 315.398 DD 1.987 0 Mild ref DDEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1C[C@H]1CCCO1 COCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N ZINC000005010618 72/87/13/406728713 ONFGHVYXJJXFDV-UHFFFAOYSA-N 0 303.387 DD 1.845 0 Mild ref DDEARN COCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 ZINC000005020931 19/16/01/181191601 PICQEJDBZKDWOD-AWEZNQCLSA-N -1 305.355 DD 1.661 0 Anodyne ref DDAARM O=C([O-])[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)O)C2=O)cc1 ZINC000006624015 36/23/91/181362391 ICLUIIGOEHRLPK-LBPRGKRZSA-N -1 306.318 DD 1.023 0 Anodyne ref DDAARM COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)[O-])C2=O)cc1 O=C(O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O ZINC000006624118 36/22/17/181362217 TUVGVNUCGYRIBL-ZDUSSCGKSA-N -1 315.329 DD 1.496 0 Anodyne ref DDAARM O=C([O-])CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2[nH]cnc12 ZINC000006624126 36/22/81/181362281 GKAZDIDTEUPDLX-LBPRGKRZSA-N -1 322.328 DD 1.942 1 Anodyne mid DDAAMM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2[nH]cnc12 O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2[nH]cnc12 ZINC000006624126 36/22/78/181362278 GKAZDIDTEUPDLX-LBPRGKRZSA-N -1 322.328 DD 1.942 0 Anodyne ref DDAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2nc[nH]c12 C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)O)CC1 ZINC000006645407 36/46/81/181364681 RXGWFZRONUIXEH-VIFPVBQESA-N -1 300.355 DD 1.223 0 Anodyne ref DDAARM C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)[O-])CC1 O=S1(=O)C[C@@H]2[C@H](C1)N=C(S)N2c1ccc(Cl)c(F)c1 ZINC000006645632 49/30/48/296493048 KCTMITDFTJLJCY-VHSXEESVSA-N 0 320.798 DD 1.75 0 Anodyne ref DDAARN O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccc(Cl)c(F)c1 O=S1(=O)C[C@@H]2N=C(S)N(c3ccc(Cl)c(F)c3)[C@H]2C1 ZINC000006645633 35/16/15/280351615 KCTMITDFTJLJCY-UWVGGRQHSA-N 0 320.798 DD 1.75 0 Anodyne ref DDAARN O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(Cl)c(F)c3)[C@H]2C1 O=S1(=O)C[C@H]2N=C(S)N(c3ccc(Cl)c(F)c3)[C@@H]2C1 ZINC000006645634 49/36/10/296493610 KCTMITDFTJLJCY-NXEZZACHSA-N 0 320.798 DD 1.75 0 Anodyne ref DDAARN O=S1(=O)C[C@H]2NC(=S)N(c3ccc(Cl)c(F)c3)[C@@H]2C1 O=S1(=O)C[C@H]2N=C(S)N(c3ccc(Cl)c(F)c3)[C@H]2C1 ZINC000006645635 73/99/69/406739969 KCTMITDFTJLJCY-ZJUUUORDSA-N 0 320.798 DD 1.75 0 Anodyne ref DDAARN O=S1(=O)C[C@H]2NC(=S)N(c3ccc(Cl)c(F)c3)[C@H]2C1 O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1cccc(Cl)c1 ZINC000006662594 49/31/48/296493148 VAUSUEMCZPTJJV-VHSXEESVSA-N 0 302.808 DD 1.2 0 Anodyne ref DDAARN O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1cccc(Cl)c1 O=S1(=O)C[C@@H]2NC(=S)N(c3cccc(Cl)c3)[C@H]2C1 ZINC000006662595 35/16/75/280351675 VAUSUEMCZPTJJV-UWVGGRQHSA-N 0 302.808 DD 1.2 0 Anodyne ref DDAARN O=S1(=O)C[C@@H]2NC(=S)N(c3cccc(Cl)c3)[C@H]2C1 O=S1(=O)C[C@H]2NC(=S)N(c3cccc(Cl)c3)[C@@H]2C1 ZINC000006662596 49/36/00/296493600 VAUSUEMCZPTJJV-NXEZZACHSA-N 0 302.808 DD 1.2 0 Anodyne ref DDAARN O=S1(=O)C[C@H]2NC(=S)N(c3cccc(Cl)c3)[C@@H]2C1 O=S1(=O)C[C@H]2NC(=S)N(c3cccc(Cl)c3)[C@H]2C1 ZINC000006662597 73/83/63/406738363 VAUSUEMCZPTJJV-ZJUUUORDSA-N 0 302.808 DD 1.2 0 Anodyne ref DDAARN O=S1(=O)C[C@H]2NC(=S)N(c3cccc(Cl)c3)[C@H]2C1 Cc1nn(CCCC(=O)O)c(C)c1I ZINC000006701707 37/34/70/181373470 RFTNCLLMSSGBOO-UHFFFAOYSA-N -1 308.119 DD 1.969 0 Anodyne ref DDAARM Cc1nn(CCCC(=O)[O-])c(C)c1I O=C(O)Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1 ZINC000008733387 79/46/04/406794604 QNILXCFFHVQFMC-UHFFFAOYSA-N -1 316.335 DD 1.71 2 Anodyne low DDAALM O=C([O-])Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1 O=C(O)Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1 ZINC000008733387 79/46/01/406794601 QNILXCFFHVQFMC-UHFFFAOYSA-N -2 316.335 DD 1.71 0 Anodyne ref DDAARL O=C([O-])Cc1csc([N-]S(=O)(=O)c2ccc(F)cc2)n1 O=C(O)CCCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 ZINC000008765064 04/57/67/304045767 RASWLHVGCNLLJG-NWDGAFQWSA-N -1 304.346 DD 1.049 0 Anodyne ref DDAARM O=C([O-])CCCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 Nc1ccc2nc3c(=O)n(Cc4ccccc4)c(O)nc3nc2c1 ZINC000008997696 67/39/39/283673939 IAKBSNDVBJFVLA-UHFFFAOYSA-N 0 319.324 DD 1.676 0 Bother ref DDBARN Nc1ccc2nc3c(=O)n(Cc4ccccc4)c(=O)[nH]c3nc2c1 COc1cc2[nH]c3c(N4CCNCC4)ncnc3c2cc1OC ZINC000009047259 10/02/48/274100248 VOXLFMHXEISDQC-UHFFFAOYSA-N 0 313.361 DD 1.538 3 Anodyne high DDAAHN COc1cc2[nH]c3c(N4CCNCC4)ncnc3c2cc1OC COc1cc2[nH]c3c(N4CCNCC4)ncnc3c2cc1OC ZINC000009047259 10/02/36/274100236 VOXLFMHXEISDQC-UHFFFAOYSA-N 1 313.361 DD 1.538 0 Anodyne ref DDAARO COc1cc2[nH]c3c(N4CC[NH2+]CC4)ncnc3c2cc1OC O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccc(Cl)cc1 ZINC000009304230 80/44/10/406804410 AWCLBMAXDNHSNA-VHSXEESVSA-N 0 302.808 DD 1.2 0 Anodyne ref DDAARN O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccc(Cl)cc1 O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@H]2C1 ZINC000009304232 49/31/42/296493142 AWCLBMAXDNHSNA-UWVGGRQHSA-N 0 302.808 DD 1.2 0 Anodyne ref DDAARN O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@H]2C1 O=S1(=O)C[C@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@H]2C1 ZINC000009304233 80/56/86/406805686 AWCLBMAXDNHSNA-NXEZZACHSA-N 0 302.808 DD 1.2 0 Anodyne ref DDAARN O=S1(=O)C[C@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@H]2C1 O=S1(=O)C[C@H]2NC(=S)N(c3ccc(Cl)cc3)[C@H]2C1 ZINC000009304235 79/67/08/304796708 AWCLBMAXDNHSNA-ZJUUUORDSA-N 0 302.808 DD 1.2 0 Anodyne ref DDAARN O=S1(=O)C[C@H]2NC(=S)N(c3ccc(Cl)cc3)[C@H]2C1 CN(C)CCNC(=O)c1ccccc1NC(=O)c1ccco1 ZINC000010312711 82/07/27/406820727 FHIFXGYYNLIPFX-UHFFFAOYSA-N 0 301.346 DD 1.823 3 Anodyne high DDAAHN CN(C)CCNC(=O)c1ccccc1NC(=O)c1ccco1 CN(C)CCNC(=O)c1ccccc1NC(=O)c1ccco1 ZINC000010312711 82/07/19/406820719 FHIFXGYYNLIPFX-UHFFFAOYSA-N 1 301.346 DD 1.823 0 Anodyne ref DDAARO C[NH+](C)CCNC(=O)c1ccccc1NC(=O)c1ccco1 CN(C)CCNC(=O)c1ccccc1NC(=O)c1cccnc1 ZINC000010312725 82/05/42/406820542 COJHXTIGQYFDSJ-UHFFFAOYSA-N 0 312.373 DD 1.625 3 Anodyne high DDAAHN CN(C)CCNC(=O)c1ccccc1NC(=O)c1cccnc1 CN(C)CCNC(=O)c1ccccc1NC(=O)c1cccnc1 ZINC000010312725 82/05/39/406820539 COJHXTIGQYFDSJ-UHFFFAOYSA-N 1 312.373 DD 1.625 0 Anodyne ref DDAARO C[NH+](C)CCNC(=O)c1ccccc1NC(=O)c1cccnc1 COc1ccc(-c2cc(N)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 ZINC000012243765 74/40/15/181744015 FPWZMCROLKJZHA-LLVKDONJSA-N 0 307.375 DD 1.501 0 Anodyne ref DDAARN COc1ccc(-c2cc(N)n([C@@H]3CCS(=O)(=O)C3)n2)cc1