O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCCCC1 ZINC000000055669 51/99/45/169519945 PRONCFJXFOAGHB-UHFFFAOYSA-N -1 253.258 CB -0.253 3 Anodyne high CBAAHM O=C([O-])c1[nH]c(=O)[n-]c(=O)c1C[NH+]1CCCCC1 in-vitro O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCCCC1 ZINC000000055669 51/99/43/169519943 PRONCFJXFOAGHB-UHFFFAOYSA-N 0 253.258 CB -0.253 0 Anodyne ref CBAARN O=C([O-])c1[nH]c(=O)[nH]c(=O)c1C[NH+]1CCCCC1 in-vitro Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C ZINC000000084084 14/65/62/294146562 BFCGRDZSZWDOMD-UHFFFAOYSA-N 0 259.063 CB -0.277 0 Anodyne ref CBAARN Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C Cn1c(=O)c2c(nc(Br)n2C)n(C)c1=O ZINC000000399857 79/19/11/326791911 YRLRORFORQUTKS-UHFFFAOYSA-N 0 273.09 CB -0.267 0 Anodyne ref CBAARN Cn1c(=O)c2c(nc(Br)n2C)n(C)c1=O in-vitro Cn1c(=O)c2nc3ccc(N)cc3nc2n(C)c1=O ZINC000000517660 19/27/62/294192762 QBLHBGSNDGMZKF-UHFFFAOYSA-N 0 257.253 CB -0.237 0 Bother ref CBBARN Cn1c(=O)c2nc3ccc(N)cc3nc2n(C)c1=O Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000001081581 41/11/64/574411164 OLXZPDWKRNYJJZ-RRKCRQDMSA-N 0 251.246 CB -0.951 0 Anodyne ref CBAARN Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 in-man endogenous Nc1cc(=O)[nH]c(=O)n1Cc1ccc2c(c1)OCO2 ZINC000001452751 70/66/38/169706638 FPUIANWOPQSXSV-UHFFFAOYSA-N 0 261.237 CB -0.104 0 Anodyne ref CBAARN Nc1cc(=O)[nH]c(=O)n1Cc1ccc2c(c1)OCO2 O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O ZINC000001531009 30/37/28/351303728 IIDJRNMFWXDHID-UHFFFAOYSA-N -4 283.113 CB -0.374 3 Anodyne high CBAAHL O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] fda O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O ZINC000001531009 30/37/25/351303725 IIDJRNMFWXDHID-UHFFFAOYSA-N -2 283.113 CB -0.374 2 Anodyne low CBAALL O=P([O-])(O)C(O)(Cc1cccnc1)[P@](=O)([O-])O fda O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O ZINC000001531009 30/37/17/351303717 IIDJRNMFWXDHID-UHFFFAOYSA-N -2 283.113 CB -0.374 2 Anodyne low CBAALL O=P([O-])(O)C(O)(Cc1cccnc1)[P@@](=O)([O-])O fda COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O ZINC000001532132 30/39/66/351303966 IAOZJIPTCAWIRG-QWRGUYRKSA-N -1 294.307 CB -0.311 3 Anodyne high CBAAHM COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)[O-] world endogenous COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O ZINC000001532132 30/39/59/351303959 IAOZJIPTCAWIRG-QWRGUYRKSA-N 0 294.307 CB -0.311 0 Anodyne ref CBAARN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-] world endogenous C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O ZINC000001543475 30/40/16/351304016 SGOIRFVFHAKUTI-ZCFIWIBFSA-N -2 287.216 CB -0.051 1 Anodyne mid CBAAML C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])[O-] fda C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O ZINC000001543475 30/40/13/351304013 SGOIRFVFHAKUTI-ZCFIWIBFSA-N -1 287.216 CB -0.051 1 Anodyne mid CBAAMM C[C@H](Cn1cnc2c(N)ncnc21)OC[P@](=O)([O-])O fda C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O ZINC000001543475 30/40/07/351304007 SGOIRFVFHAKUTI-ZCFIWIBFSA-N -1 287.216 CB -0.051 0 Anodyne ref CBAARM C[C@H](Cn1cnc2c(N)ncnc21)OC[P@@](=O)([O-])O fda Cc1ccc(S(=O)(=O)N[C@@H](CN)C(=O)O)cc1 ZINC000001760364 30/60/62/351306062 NOFBBVASBDIESZ-VIFPVBQESA-N 0 258.299 CB -0.315 0 Anodyne ref CBAARN Cc1ccc(S(=O)(=O)N[C@@H](C[NH3+])C(=O)[O-])cc1 in-vitro C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O ZINC000002020246 30/65/48/351306548 SGOIRFVFHAKUTI-LURJTMIESA-N -2 287.216 CB -0.051 1 Anodyne mid CBAAML C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])[O-] in-vitro C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O ZINC000002020246 30/65/46/351306546 SGOIRFVFHAKUTI-LURJTMIESA-N -1 287.216 CB -0.051 1 Anodyne mid CBAAMM C[C@@H](Cn1cnc2c(N)ncnc21)OC[P@](=O)([O-])O in-vitro C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O ZINC000002020246 30/65/41/351306541 SGOIRFVFHAKUTI-LURJTMIESA-N -1 287.216 CB -0.051 0 Anodyne ref CBAARM C[C@@H](Cn1cnc2c(N)ncnc21)OC[P@@](=O)([O-])O in-vitro COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O ZINC000002028052 35/47/39/292354739 GMXUANDJYZKPIU-KEPMVKOISA-N -1 267.281 CB -0.111 0 Anodyne ref CBAARM COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O Cc1ccc(S(=O)(=O)N[C@H](CN)C(=O)O)cc1 ZINC000002031710 30/66/11/351306611 NOFBBVASBDIESZ-SECBINFHSA-N 0 258.299 CB -0.315 0 Anodyne ref CBAARN Cc1ccc(S(=O)(=O)N[C@H](C[NH3+])C(=O)[O-])cc1 in-vitro COCCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O ZINC000002107305 35/49/69/292354969 GMXUANDJYZKPIU-WTBMIXGQSA-N -1 267.281 CB -0.111 0 Anodyne ref CBABRM COCCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)CC1 ZINC000002553867 88/34/56/289883456 GTZSZTZSWUSZPY-MCYUEQNJSA-N -1 292.335 CB -0.053 3 Anodyne high CBAAHM CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)CC1 CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)CC1 ZINC000002553867 88/34/47/289883447 GTZSZTZSWUSZPY-MCYUEQNJSA-N 0 292.335 CB -0.053 0 Anodyne ref CBAARN C[NH+]1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)CC1 COC(=O)c1ccn(CSc2nncn2N)n1 ZINC000002554026 30/86/82/351308682 PGHXAGDUDQAEPA-UHFFFAOYSA-N 0 254.275 CB -0.275 0 Anodyne ref CBAARN COC(=O)c1ccn(CSc2nncn2N)n1 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000003779042 31/43/26/351314326 HBOMLICNUCNMMY-XLPZGREQSA-N 0 267.245 CB -0.196 0 Clean ref CBCARN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O fda COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O ZINC000003882385 35/50/08/292355008 GMXUANDJYZKPIU-BSTOTGJRSA-N -1 267.281 CB -0.111 0 Anodyne ref CBAARM COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@@H]3C1=O CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)CC1 ZINC000003882703 88/33/09/289883309 GTZSZTZSWUSZPY-NWJSVONSSA-N -1 292.335 CB -0.053 3 Anodyne high CBAAHM CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)CC1 CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)CC1 ZINC000003882703 88/33/01/289883301 GTZSZTZSWUSZPY-NWJSVONSSA-N 0 292.335 CB -0.053 0 Anodyne ref CBAARN C[NH+]1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)CC1 CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)CC1 ZINC000003882704 88/37/18/289883718 GTZSZTZSWUSZPY-RTWAVKEYSA-N -1 292.335 CB -0.053 3 Anodyne high CBAAHM CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)CC1 CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)CC1 ZINC000003882704 88/37/17/289883717 GTZSZTZSWUSZPY-RTWAVKEYSA-N 0 292.335 CB -0.053 0 Anodyne ref CBAARN C[NH+]1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)CC1 CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)CC1 ZINC000003882705 31/54/04/351315404 GTZSZTZSWUSZPY-OXJKWZBOSA-N -1 292.335 CB -0.053 3 Anodyne high CBAAHM CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)CC1 CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)CC1 ZINC000003882705 31/53/88/351315388 GTZSZTZSWUSZPY-OXJKWZBOSA-N 0 292.335 CB -0.053 0 Anodyne ref CBAARN C[NH+]1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)CC1 C1COCCOCCNCCOCCOCCN1 ZINC000003882808 31/55/48/351315548 NLMDJJTUQPXZFG-UHFFFAOYSA-N 2 262.35 CB -0.754 0 Anodyne ref CBAARP C1COCCOCC[NH2+]CCOCCOCC[NH2+]1 O=C(O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000003887056 03/65/92/304036592 MFBQOHXMMCTIFD-ZCFIWIBFSA-N -1 260.271 CB -0.763 0 Anodyne ref CBAARM O=C([O-])C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 O=C(O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000003887057 92/01/71/169920171 MFBQOHXMMCTIFD-LURJTMIESA-N -1 260.271 CB -0.763 0 Anodyne ref CBAARM O=C([O-])C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O ZINC000004064744 35/50/59/292355059 GMXUANDJYZKPIU-ORXSELOVSA-N -1 267.281 CB -0.111 0 Anodyne ref CBAARM COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)[O-])[C@H]3C1=O O=C(O)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1CCCO[C@@H]13 ZINC000005816956 15/62/51/304156251 IUOYQEHMOHDDDU-RJLRGDRFSA-N -1 251.238 CB -0.401 0 Anodyne ref CBAARM O=C([O-])[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1CCCO[C@@H]13 COCCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@H]3C1=O ZINC000005958119 35/48/02/292354802 GMXUANDJYZKPIU-WJZNIJOASA-N -1 267.281 CB -0.111 0 Anodyne ref CBABRM COCCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)[O-])[C@H]3C1=O COc1cc2nc(N=C(N)N)[nH]c(=O)c2cc1OC ZINC000006136419 10/34/90/274103490 YWLNDYANIWBMAJ-UHFFFAOYSA-N 1 263.257 CB -0.155 0 Mild ref CBEARO COc1cc2nc(NC(N)=[NH2+])[nH]c(=O)c2cc1OC O=C(O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1CCCO[C@@H]13 ZINC000006645412 21/03/76/304210376 IUOYQEHMOHDDDU-JRCOPKIYSA-N -1 251.238 CB -0.401 0 Anodyne ref CBAARM O=C([O-])[C@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1CCCO[C@@H]13 O=C(O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1CCCO[C@H]13 ZINC000006645413 21/03/19/304210319 IUOYQEHMOHDDDU-DDZYSPOISA-N -1 251.238 CB -0.401 0 Anodyne ref CBAARM O=C([O-])[C@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1CCCO[C@H]13 O=C(O)CCc1nnc2ccc(N3CCOCC3)nn12 ZINC000006769701 32/58/71/351325871 WRQIXLWGHPJKRT-UHFFFAOYSA-N -1 277.284 CB -0.022 0 Anodyne ref CBAARM O=C([O-])CCc1nnc2ccc(N3CCOCC3)nn12 COc1ccc(-n2c(N)c(C=O)c(=O)[nH]c2=O)cc1 ZINC000008733320 39/82/28/277398228 LFYCBSWYPMZDKU-UHFFFAOYSA-N -1 261.237 CB -0.071 3 Anodyne high CBAAHM COc1ccc(-n2c(N)c(C=O)c(=O)[n-]c2=O)cc1 COc1ccc(-n2c(N)c(C=O)c(=O)[nH]c2=O)cc1 ZINC000008733320 39/82/25/277398225 LFYCBSWYPMZDKU-UHFFFAOYSA-N -1 261.237 CB -0.071 3 Anodyne high CBAAHM COc1ccc(-n2c(N)c(C=O)c([O-])nc2=O)cc1 COc1ccc(-n2c(N)c(C=O)c(=O)[nH]c2=O)cc1 ZINC000008733320 39/82/22/277398222 LFYCBSWYPMZDKU-UHFFFAOYSA-N 0 261.237 CB -0.071 0 Anodyne ref CBAARN COc1ccc(-n2c(N)c(C=O)c(=O)[nH]c2=O)cc1 Nc1cc(=O)[nH]c(=O)n1CCc1ccc(O)c(O)c1 ZINC000008992126 36/11/15/170361115 VDHFHWFRDFDIKN-UHFFFAOYSA-N 0 263.253 CB -0.227 0 Clean ref CBCARN Nc1cc(=O)[nH]c(=O)n1CCc1ccc(O)c(O)c1 Cn1c(=O)[nH]c(=O)c2c(C(=O)O)c3c(nc21)CCC3 ZINC000011567458 33/12/61/351331261 MZPASJOGSZLYFZ-UHFFFAOYSA-N -1 261.237 CB -0.191 0 Anodyne ref CBAARM Cn1c(=O)[nH]c(=O)c2c(C(=O)[O-])c3c(nc21)CCC3 COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O ZINC000012404583 35/50/22/292355022 GMXUANDJYZKPIU-VWMGYNLJSA-N -1 267.281 CB -0.111 0 Anodyne ref CBAARM COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O COC(=O)C(C(=O)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000013590321 33/81/94/351338194 HLWJYKARDXHPFQ-ZCFIWIBFSA-N 0 250.272 CB -0.617 0 Anodyne ref CBAARN COC(=O)C(C(=O)OC)[C@@H]1CCS(=O)(=O)C1 COC(=O)C(C(=O)OC)[C@H]1CCS(=O)(=O)C1 ZINC000013590322 33/71/85/351337185 HLWJYKARDXHPFQ-LURJTMIESA-N 0 250.272 CB -0.617 0 Anodyne ref CBAARN COC(=O)C(C(=O)OC)[C@H]1CCS(=O)(=O)C1 O=C(O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13 ZINC000015919769 15/99/45/304159945 IUOYQEHMOHDDDU-JFIPXVDISA-N -1 251.238 CB -0.401 0 Anodyne ref CBAARM O=C([O-])[C@H]1[C@@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13 O=C(O)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13 ZINC000015919770 21/06/54/304210654 IUOYQEHMOHDDDU-AMSLCBNBSA-N -1 251.238 CB -0.401 0 Anodyne ref CBABRM O=C([O-])[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13 O=C(O)CCCCCNC=C1C(=O)NC(=O)NC1=O ZINC000019701750 35/03/17/351350317 LEYSTMOMBRHMGU-UHFFFAOYSA-N -1 269.257 CB -0.529 1 Clean mid CBCAMM O=C([O-])CCCCCNC=C1C(=O)NC(=O)NC1=O O=C(O)CCCCCNC=C1C(=O)NC(=O)NC1=O ZINC000019701750 35/03/02/351350302 LEYSTMOMBRHMGU-UHFFFAOYSA-N -2 269.257 CB -0.529 0 Clean ref CBCARL O=C([O-])CCCCCNC=C1C(=O)[N-]C(=O)NC1=O Cc1nn(CC(=O)N2CCN(C)CC2)c(C)c1N ZINC000019869492 35/20/89/351352089 RLCXXLDSXSOGGK-UHFFFAOYSA-N 1 251.334 CB -0.144 1 Anodyne mid CBAAMO Cc1nn(CC(=O)N2CC[NH+](C)CC2)c(C)c1N Cc1nn(CC(=O)N2CCN(C)CC2)c(C)c1N ZINC000019869492 35/20/82/351352082 RLCXXLDSXSOGGK-UHFFFAOYSA-N 0 251.334 CB -0.144 0 Anodyne ref CBAARN Cc1nn(CC(=O)N2CCN(C)CC2)c(C)c1N Cc1nn2c(=O)cc(CN3CCNCC3)nc2s1 ZINC000020130013 01/88/13/171018813 GPDPYFMSFZGESH-UHFFFAOYSA-N 1 265.342 CB -0.135 0 Anodyne ref CBAARO Cc1nn2c(=O)cc(CN3CC[NH2+]CC3)nc2s1 COCc1nc2[nH]c(C)c(CCC(=O)O)c(=O)n2n1 ZINC000020153858 03/82/76/171038276 IAWJEVIMAAERBL-UHFFFAOYSA-N -2 266.257 CB -0.11 0 Anodyne ref CBAARL COCc1nn2c(=O)c(CCC(=O)[O-])c(C)nc2[n-]1 O=S(=O)(NCc1ccccc1)N1CCNCC1 ZINC000020247412 10/00/82/171100082 LVRRVSNWUOPCSV-UHFFFAOYSA-N 0 255.343 CB -0.074 3 Anodyne high CBAAHN O=S(=O)(NCc1ccccc1)N1CCNCC1 O=S(=O)(NCc1ccccc1)N1CCNCC1 ZINC000020247412 10/00/79/171100079 LVRRVSNWUOPCSV-UHFFFAOYSA-N 1 255.343 CB -0.074 0 Anodyne ref CBAARO O=S(=O)(NCc1ccccc1)N1CC[NH2+]CC1 Cc1nc2ncc3c(=O)n(CC(=O)O)ccc3n2n1 ZINC000020427142 35/31/75/351353175 XPYZHXFUWFZFST-UHFFFAOYSA-N -1 259.225 CB -0.168 0 Anodyne ref CBAARM Cc1nc2ncc3c(=O)n(CC(=O)[O-])ccc3n2n1 O=C(O)CN1CCN(Cc2ccccc2)C(=O)C1=O ZINC000021925459 33/72/66/171337266 TXTMIOAHVBYUKN-UHFFFAOYSA-N -1 262.265 CB -0.058 0 Anodyne ref CBAARM O=C([O-])CN1CCN(Cc2ccccc2)C(=O)C1=O NCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000031775784 38/38/33/303383833 HEMNPQVGUOLMIN-MNOVXSKESA-N 0 297.38 CB -0.444 3 Anodyne high CBAAHN NCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 NCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000031775784 38/38/28/303383828 HEMNPQVGUOLMIN-MNOVXSKESA-N 1 297.38 CB -0.444 0 Anodyne ref CBAARO [NH3+]CCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 Cn1c(=O)[nH]c(=O)c2[nH]c(CSCC(=O)O)nc21 ZINC000032221280 37/95/70/351379570 ZMBOBBNMMWPIEU-UHFFFAOYSA-N -1 270.27 CB -0.732 0 Anodyne ref CBAARM Cn1c(=O)[nH]c(=O)c2nc(CSCC(=O)[O-])[nH]c21 Cc1cc(C)nc(-n2[nH]c(C(=O)O)c(CCO)c2=O)n1 ZINC000038342262 14/03/96/174140396 ONRRAUZLIKBFLA-UHFFFAOYSA-N -2 278.268 CB -0.195 0 Anodyne ref CBAARL Cc1cc(C)nc(-n2[n-]c(C(=O)[O-])c(CCO)c2=O)n1 O=C(O)CCn1ccc2c(nnc3ccnn32)c1=O ZINC000040163915 19/71/06/174197106 PFSYJSHDWADQGZ-UHFFFAOYSA-N -1 259.225 CB -0.086 0 Anodyne ref CBAARM O=C([O-])CCn1ccc2c(nnc3ccnn32)c1=O COCCc1noc([C@H](N)CCS(C)(=O)=O)n1 ZINC000042436189 43/17/67/351431767 WQRJKKZYQGGURN-SSDOTTSWSA-N 1 263.319 CB -0.307 2 Anodyne low CBAALO COCCc1noc([C@H]([NH3+])CCS(C)(=O)=O)n1 COCCc1noc([C@H](N)CCS(C)(=O)=O)n1 ZINC000042436189 43/17/63/351431763 WQRJKKZYQGGURN-SSDOTTSWSA-N 0 263.319 CB -0.307 0 Anodyne ref CBAARN COCCc1noc([C@H](N)CCS(C)(=O)=O)n1 COCCc1noc([C@@H](N)CCS(C)(=O)=O)n1 ZINC000042436190 73/20/00/174732000 WQRJKKZYQGGURN-ZETCQYMHSA-N 1 263.319 CB -0.307 2 Anodyne low CBAALO COCCc1noc([C@@H]([NH3+])CCS(C)(=O)=O)n1 COCCc1noc([C@@H](N)CCS(C)(=O)=O)n1 ZINC000042436190 73/19/99/174731999 WQRJKKZYQGGURN-ZETCQYMHSA-N 0 263.319 CB -0.307 0 Anodyne ref CBAARN COCCc1noc([C@@H](N)CCS(C)(=O)=O)n1 CN(C)CCNC(=O)Cn1nc(Cl)ccc1=O ZINC000061722190 57/14/17/351571417 YLOBNNLRSCQYAR-UHFFFAOYSA-N 0 258.709 CB -0.426 3 Anodyne high CBAAHN CN(C)CCNC(=O)Cn1nc(Cl)ccc1=O CN(C)CCNC(=O)Cn1nc(Cl)ccc1=O ZINC000061722190 57/14/09/351571409 YLOBNNLRSCQYAR-UHFFFAOYSA-N 1 258.709 CB -0.426 0 Anodyne ref CBAARO C[NH+](C)CCNC(=O)Cn1nc(Cl)ccc1=O O=C(O)Cn1nc(N2CCSCC2)ccc1=O ZINC000072323976 64/67/08/351646708 PYXXJUUOUZZGJW-UHFFFAOYSA-N -1 255.299 CB -0.119 0 Anodyne ref CBAARM O=C([O-])Cn1nc(N2CCSCC2)ccc1=O O=S(=O)(CCO)c1nc(Br)n[nH]1 ZINC000072324053 36/98/92/176369892 CCBFHRPCFILNJZ-UHFFFAOYSA-N -1 256.081 CB -0.667 1 Anodyne mid CBAAMM O=S(=O)(CCO)c1n[n-]c(Br)n1 O=S(=O)(CCO)c1nc(Br)n[nH]1 ZINC000072324053 36/98/91/176369891 CCBFHRPCFILNJZ-UHFFFAOYSA-N -1 256.081 CB -0.667 1 Anodyne mid CBAAMM O=S(=O)(CCO)c1nc(Br)n[n-]1 O=S(=O)(CCO)c1nc(Br)n[nH]1 ZINC000072324053 36/98/90/176369890 CCBFHRPCFILNJZ-UHFFFAOYSA-N -1 256.081 CB -0.667 0 Anodyne ref CBAARM O=S(=O)(CCO)c1nnc(Br)[n-]1 O=C(O)Cn1cnc(I)n1 ZINC000086788752 33/39/01/179333901 DGJGEMMKTVKZFE-UHFFFAOYSA-N -1 252.999 CB -0.033 0 Anodyne ref CBAARM O=C([O-])Cn1cnc(I)n1 Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O ZINC000100005670 19/23/15/294192315 SKTFQHRVFFOHTQ-UHFFFAOYSA-N 0 259.063 CB -0.277 0 Anodyne ref CBAARN Cn1c(=O)c2nc(Br)[nH]c2n(C)c1=O in-man NCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 ZINC000211401165 38/36/24/303383624 HEMNPQVGUOLMIN-WDEREUQCSA-N 0 297.38 CB -0.444 3 Anodyne high CBABHN NCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 NCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 ZINC000211401165 38/36/19/303383619 HEMNPQVGUOLMIN-WDEREUQCSA-N 1 297.38 CB -0.444 0 Anodyne ref CBABRO [NH3+]CCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 NC(=O)c1ccc(N2C(=O)N[C@@H](CC(=O)O)C2=O)cc1 ZINC000218710870 23/62/64/352236264 OMONVDUYBDKKTI-QMMMGPOBSA-N -1 277.236 CB -0.315 0 Unstable ref CBIARM NC(=O)c1ccc(N2C(=O)N[C@@H](CC(=O)[O-])C2=O)cc1 O=C(O)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]2OCCCN2C(=O)[C@H]13 ZINC000245204891 15/99/56/304159956 IUOYQEHMOHDDDU-HSGHIRBMSA-N -1 251.238 CB -0.401 0 Anodyne ref CBABRM O=C([O-])[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]2OCCCN2C(=O)[C@H]13 Nc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1 ZINC000524728974 39/44/58/420394458 HCBPWHUCHNAJIW-UHFFFAOYSA-N -1 278.272 CB -0.67 0 Anodyne ref CBAARM Nc1nc(N2CCOCC2)c2ncn(CC(=O)[O-])c2n1 O=C(O)Cn1cnc2c(N3CCOCC3)ncnc21 ZINC000524728978 39/55/36/420395536 OIKDFYOXVUILOW-UHFFFAOYSA-N -1 263.257 CB -0.252 0 Anodyne ref CBAARM O=C([O-])Cn1cnc2c(N3CCOCC3)ncnc21 COCn1[nH]c(Br)nc1=NCCN ZINC000524728982 39/51/44/420395144 FJZNJBCOPIXPDE-UHFFFAOYSA-N 1 250.1 CB -0.563 2 Anodyne low CBAALO COCn1[nH]c(Br)nc1=NCC[NH3+] COCn1[nH]c(Br)nc1=NCCN ZINC000524728982 39/51/39/420395139 FJZNJBCOPIXPDE-UHFFFAOYSA-N -1 250.1 CB -0.563 1 Anodyne mid CBAAMM COCn1[n-]c(Br)nc1=NCCN COCn1[nH]c(Br)nc1=NCCN ZINC000524728982 39/51/33/420395133 FJZNJBCOPIXPDE-UHFFFAOYSA-N 0 250.1 CB -0.563 0 Anodyne ref CBAARN COCn1[n-]c(Br)nc1=NCC[NH3+] CC(=O)NC1CCC(CC(=O)O)(n2cnnn2)CC1 ZINC000524728988 39/34/51/420393451 ULIYUCFMYULEIA-UHFFFAOYSA-N -1 267.289 CB -0.078 0 Anodyne ref CBAARM CC(=O)NC1CCC(CC(=O)[O-])(n2cnnn2)CC1