Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 ZINC000000012346 66/97/68/342669768 JTEGQNOMFQHVDC-NKWVEPMBSA-N 0 229.261 BB -0.594 0 Anodyne ref BBAARN Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 fda NCCc1ccc(S(N)(=O)=O)cc1 ZINC000000056629 82/19/92/383821992 FXNSVEQMUYPYJS-UHFFFAOYSA-N 1 200.263 BB -0.165 0 Anodyne ref BBAARO NS(=O)(=O)c1ccc(CC[NH3+])cc1 in-vivo NC(=S)Nc1ccc(S(N)(=O)=O)cc1 ZINC000000114370 31/95/61/181319561 OGAAVFJBPHTLNL-UHFFFAOYSA-N 0 231.302 BB -0.01 0 Anodyne ref BBAARN NC(=S)Nc1ccc(S(N)(=O)=O)cc1 O=c1[nH]c(=O)n([C@H]2CCCO2)cc1F ZINC000000119895 67/53/52/342675352 WFWLQNSHRPWKFK-ZCFIWIBFSA-N -1 200.169 BB -0.015 3 Anodyne high BBAAHM O=c1[n-]c(=O)n([C@H]2CCCO2)cc1F world O=c1[nH]c(=O)n([C@H]2CCCO2)cc1F ZINC000000119895 67/53/51/342675351 WFWLQNSHRPWKFK-ZCFIWIBFSA-N 0 200.169 BB -0.015 0 Anodyne ref BBAARN O=c1[nH]c(=O)n([C@H]2CCCO2)cc1F world Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000000137884 56/02/54/179560254 XNKLLVCARDGLGL-JGVFFNPUSA-N 0 224.216 BB -0.709 0 Anodyne ref BBAARN Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O fda CN(C)CCCN1C[C@@H](C(=O)O)CC1=O ZINC000000151478 83/31/47/383833147 MUPFIGLSLOVQLZ-QMMMGPOBSA-N 0 214.265 BB -0.129 0 Anodyne ref BBAARN C[NH+](C)CCCN1C[C@@H](C(=O)[O-])CC1=O CN(C)CCCN1C[C@H](C(=O)O)CC1=O ZINC000000151479 43/62/15/172436215 MUPFIGLSLOVQLZ-MRVPVSSYSA-N 0 214.265 BB -0.129 0 Anodyne ref BBAARN C[NH+](C)CCCN1C[C@H](C(=O)[O-])CC1=O O=C(O)CCn1cc(F)c(=O)[nH]c1=O ZINC000000182947 84/31/99/383843199 KYSXOUNBTJWDIW-UHFFFAOYSA-N -2 202.141 BB -0.85 3 Anodyne high BBAAHL O=C([O-])CCn1cc(F)c(=O)[n-]c1=O O=C(O)CCn1cc(F)c(=O)[nH]c1=O ZINC000000182947 84/31/92/383843192 KYSXOUNBTJWDIW-UHFFFAOYSA-N -1 202.141 BB -0.85 0 Anodyne ref BBAARM O=C([O-])CCn1cc(F)c(=O)[nH]c1=O O=C(O)CN1C(=O)c2ccncc2C1=O ZINC000000264926 84/71/29/383847129 DPYUWQXDKQQQRE-UHFFFAOYSA-N -1 206.157 BB -0.238 0 Anodyne ref BBAARM O=C([O-])CN1C(=O)c2ccncc2C1=O Nc1cc(=O)[nH]c(=O)n1Cc1ccccn1 ZINC000000269513 67/59/72/181675972 OIJHPNZHNVHLOP-UHFFFAOYSA-N 0 218.216 BB -0.438 0 Anodyne ref BBAARN Nc1cc(=O)[nH]c(=O)n1Cc1ccccn1 O=C(O)CN1C(=O)c2ccccc2S1(=O)=O ZINC000000333914 85/65/05/383856505 MQAZHTHFEBUHCD-UHFFFAOYSA-N -1 241.224 BB -0.084 0 Anodyne ref BBAARM O=C([O-])CN1C(=O)c2ccccc2S1(=O)=O in-vitro Nc1cc(=O)[nH]c(=O)n1Cc1ccco1 ZINC000000359477 67/63/90/181676390 GHRQDNKXGRCCNU-UHFFFAOYSA-N 0 207.189 BB -0.24 0 Anodyne ref BBAARN Nc1cc(=O)[nH]c(=O)n1Cc1ccco1 CCCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C ZINC000000369439 68/52/29/342685229 KUDFPGQTFQHHEF-UHFFFAOYSA-N 0 238.251 BB -0.881 1 Anodyne mid BBAAMN CCCn1c(=NN)[nH]c2c1c(=O)[nH]c(=O)n2C CCCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C ZINC000000369439 68/52/28/342685228 KUDFPGQTFQHHEF-UHFFFAOYSA-N 0 238.251 BB -0.881 0 Anodyne ref BBAARN CCCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C NC(=O)Cn1nnc(-c2ccccc2N)n1 ZINC000000413843 24/81/60/181248160 JARIFZAAKNIAMH-UHFFFAOYSA-N 0 218.22 BB -0.592 0 Anodyne ref BBAARN NC(=O)Cn1nnc(-c2ccccc2N)n1 O=C(O)Cn1nnc2ccccc2c1=O ZINC000000425461 86/62/61/383866261 SPFIHLPNCSLCNZ-UHFFFAOYSA-N -1 205.173 BB -0.124 0 Anodyne ref BBAARM O=C([O-])Cn1nnc2ccccc2c1=O COC(=O)Cn1c(=O)[nH]c2ccccc2c1=O ZINC000000488719 64/39/75/173643975 UFCFVAWWNKSOSH-UHFFFAOYSA-N 0 234.211 BB -0.137 0 Anodyne ref BBAARN COC(=O)Cn1c(=O)[nH]c2ccccc2c1=O COC(=O)[C@H](C)NC(=O)N1CCOCC1 ZINC000000541010 68/97/18/342689718 MZBISYFAISXWOF-ZETCQYMHSA-N 0 216.237 BB -0.41 0 Anodyne ref BBAARN COC(=O)[C@H](C)NC(=O)N1CCOCC1 O=C(O)Cn1nnc(-c2cccnc2)n1 ZINC000000874795 88/37/37/383883737 INISLTLPKSFWHA-UHFFFAOYSA-N -1 205.177 BB -0.18 0 Anodyne ref BBAARM O=C([O-])Cn1nnc(-c2cccnc2)n1 CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O ZINC000000897244 00/49/16/168004916 FKENQMMABCRJMK-RITPCOANSA-N -1 233.245 BB -0.795 0 Anodyne ref BBAARM CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O fda Nc1[nH]c(=O)[nH]c(=O)c1Br ZINC000000967243 69/50/85/342695085 FSLBEEVCUZFKRL-UHFFFAOYSA-N -1 205.999 BB -0.592 1 Anodyne mid BBAAMM Nc1[nH]c(=O)[n-]c(=O)c1Br in-vivo Nc1[nH]c(=O)[nH]c(=O)c1Br ZINC000000967243 69/50/84/342695084 FSLBEEVCUZFKRL-UHFFFAOYSA-N 0 205.999 BB -0.592 0 Anodyne ref BBAARN Nc1[nH]c(=O)[nH]c(=O)c1Br in-vivo O=S1(=O)C[C@H](O)[C@@H](N2CCCCC2)C1 ZINC000001202821 69/83/82/342698382 SNEPMRMWHXCLPC-IUCAKERBSA-N 1 219.306 BB -0.37 1 Anodyne mid BBAAMO O=S1(=O)C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 O=S1(=O)C[C@H](O)[C@@H](N2CCCCC2)C1 ZINC000001202821 69/83/81/342698381 SNEPMRMWHXCLPC-IUCAKERBSA-N 0 219.306 BB -0.37 0 Anodyne ref BBAARN O=S1(=O)C[C@H](O)[C@@H](N2CCCCC2)C1 O=S1(=O)C[C@@H](N2CCCCC2)[C@@H](O)C1 ZINC000001202822 91/50/62/182915062 SNEPMRMWHXCLPC-BDAKNGLRSA-N 1 219.306 BB -0.37 1 Anodyne mid BBAAMO O=S1(=O)C[C@@H]([NH+]2CCCCC2)[C@@H](O)C1 O=S1(=O)C[C@@H](N2CCCCC2)[C@@H](O)C1 ZINC000001202822 91/50/59/182915059 SNEPMRMWHXCLPC-BDAKNGLRSA-N 0 219.306 BB -0.37 0 Anodyne ref BBAARN O=S1(=O)C[C@@H](N2CCCCC2)[C@@H](O)C1 Nc1cc(=O)[nH]c(=O)n1Cc1ccncc1 ZINC000001452436 70/10/94/342701094 BCQLLAQLHGKDGV-UHFFFAOYSA-N 0 218.216 BB -0.438 0 Anodyne ref BBAARN Nc1cc(=O)[nH]c(=O)n1Cc1ccncc1 Nc1cc(=O)[nH]c(=O)n1C[C@H]1CCCO1 ZINC000001452743 67/61/50/181676150 PTBZHWDRUYMVEA-ZCFIWIBFSA-N 0 211.221 BB -0.702 0 Anodyne ref BBAARN Nc1cc(=O)[nH]c(=O)n1C[C@H]1CCCO1 Nc1cc(=O)[nH]c(=O)n1C[C@@H]1CCCO1 ZINC000001452744 67/57/51/181675751 PTBZHWDRUYMVEA-LURJTMIESA-N 0 211.221 BB -0.702 0 Anodyne ref BBAARN Nc1cc(=O)[nH]c(=O)n1C[C@@H]1CCCO1 Nc1nc2[nH]c(Br)nc2c(=O)[nH]1 ZINC000001511379 90/73/09/355907309 CRYCZDRIXVHNQB-UHFFFAOYSA-N 0 230.025 BB -0.009 1 Anodyne mid BBAAMN Nc1nc2[nH]c(Br)nc2c(=O)[nH]1 in-vitro Nc1nc2[nH]c(Br)nc2c(=O)[nH]1 ZINC000001511379 90/73/04/355907304 CRYCZDRIXVHNQB-UHFFFAOYSA-N 0 230.025 BB -0.009 1 Anodyne mid BBAAMN Nc1nc2[n-]c(Br)nc2c(=O)[nH]1 in-vitro Nc1nc2[nH]c(Br)nc2c(=O)[nH]1 ZINC000001511379 90/72/95/355907295 CRYCZDRIXVHNQB-UHFFFAOYSA-N -1 230.025 BB -0.009 0 Anodyne ref BBAARM Nc1nc2nc(Br)[n-]c2c(=O)[nH]1 in-vitro N[C@H](CSSC[C@@H](N)C(=O)O)C(=O)O ZINC000001529200 41/11/61/574411161 LEVWYRKDKASIDU-QWWZWVQMSA-N 0 240.306 BB -0.808 0 Reactive ref BBGARN [NH3+][C@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] in-vitro endogenous COc1ncnc2c1ncn2CC(=O)O ZINC000001673598 38/12/31/386381231 KXRNTXGADSNVIH-UHFFFAOYSA-N -1 208.177 BB -0.081 0 Anodyne ref BBAARM COc1ncnc2c1ncn2CC(=O)[O-] Nc1cc(N)nc(SCC(=O)O)n1 ZINC000001679556 70/85/02/342708502 JKAISOKGXPAILZ-UHFFFAOYSA-N -1 200.223 BB -0.182 1 Anodyne mid BBAAMM Nc1cc(N)nc(SCC(=O)[O-])n1 Nc1cc(N)nc(SCC(=O)O)n1 ZINC000001679556 70/84/99/342708499 JKAISOKGXPAILZ-UHFFFAOYSA-N 0 200.223 BB -0.182 0 Anodyne ref BBAARN Nc1cc(N)[nH+]c(SCC(=O)[O-])n1 CCOC(=O)C(NC(C)=O)C(=O)OCC ZINC000001683676 18/87/66/170188766 ISOLMABRZPQKOV-UHFFFAOYSA-N 0 217.221 BB -0.383 0 Anodyne ref BBAARN CCOC(=O)C(NC(C)=O)C(=O)OCC CSCC[C@H](NC(=O)[C@H](C)N)C(=O)O ZINC000001708197 71/03/88/342710388 FSHURBQASBLAPO-WDSKDSINSA-N -1 220.294 BB -0.344 3 Anodyne high BBAAHM CSCC[C@H](NC(=O)[C@H](C)N)C(=O)[O-] in-man endogenous CSCC[C@H](NC(=O)[C@H](C)N)C(=O)O ZINC000001708197 71/03/87/342710387 FSHURBQASBLAPO-WDSKDSINSA-N 0 220.294 BB -0.344 0 Anodyne ref BBAARN CSCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-] in-man endogenous CSCC[C@H](NC(=O)[C@@H](C)N)C(=O)O ZINC000001708198 71/03/76/342710376 FSHURBQASBLAPO-RITPCOANSA-N -1 220.294 BB -0.344 3 Anodyne high BBAAHM CSCC[C@H](NC(=O)[C@@H](C)N)C(=O)[O-] in-man endogenous CSCC[C@H](NC(=O)[C@@H](C)N)C(=O)O ZINC000001708198 71/03/75/342710375 FSHURBQASBLAPO-RITPCOANSA-N 0 220.294 BB -0.344 0 Anodyne ref BBAARN CSCC[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-] in-man endogenous CSCC[C@@H](NC(=O)[C@H](C)N)C(=O)O ZINC000001708199 71/03/67/342710367 FSHURBQASBLAPO-NTSWFWBYSA-N -1 220.294 BB -0.344 3 Anodyne high BBAAHM CSCC[C@@H](NC(=O)[C@H](C)N)C(=O)[O-] in-man endogenous CSCC[C@@H](NC(=O)[C@H](C)N)C(=O)O ZINC000001708199 71/03/66/342710366 FSHURBQASBLAPO-NTSWFWBYSA-N 0 220.294 BB -0.344 0 Anodyne ref BBAARN CSCC[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-] in-man endogenous CSCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O ZINC000001708200 71/03/78/342710378 FSHURBQASBLAPO-PHDIDXHHSA-N -1 220.294 BB -0.344 3 Anodyne high BBAAHM CSCC[C@@H](NC(=O)[C@@H](C)N)C(=O)[O-] in-man endogenous CSCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O ZINC000001708200 71/03/77/342710377 FSHURBQASBLAPO-PHDIDXHHSA-N 0 220.294 BB -0.344 0 Anodyne ref BBAARN CSCC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-] in-man endogenous O=S(=O)(O)CCCN1CCOCC1 ZINC000002004377 71/40/66/342714066 DVLFYONBTKHTER-UHFFFAOYSA-N 0 209.267 BB -0.403 1 Anodyne mid BBAAMN O=S(=O)([O-])CCC[NH+]1CCOCC1 in-vivo O=S(=O)(O)CCCN1CCOCC1 ZINC000002004377 71/40/64/342714064 DVLFYONBTKHTER-UHFFFAOYSA-N -1 209.267 BB -0.403 0 Anodyne ref BBAARM O=S(=O)([O-])CCCN1CCOCC1 in-vivo O=C(O)[C@H]1C[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O ZINC000002077919 63/51/30/359635130 WOSVXXBNNCUXMT-VERZDPOYSA-N -4 246.171 BB -0.807 0 Anodyne ref BBAARL O=C([O-])[C@H]1C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] in-vitro CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 ZINC000002169127 08/02/07/168080207 NVIAYEIXYQCDAN-CLZZGJSISA-N 0 214.246 BB -0.413 1 Anodyne mid BBAAMN CC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1 in-vitro CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 ZINC000002169127 08/02/04/168080204 NVIAYEIXYQCDAN-CLZZGJSISA-N -1 214.246 BB -0.413 0 Anodyne ref BBAARM CC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@H]2SC1 in-vitro NC(=O)CN1C(=O)C(=O)c2ccccc21 ZINC000002282726 22/99/48/181229948 PFDMWGKCXRICRV-UHFFFAOYSA-N 0 204.185 BB -0.299 0 Anodyne ref BBAARN NC(=O)CN1C(=O)C(=O)c2ccccc21 CC1(C)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O ZINC000002548423 00/49/84/168004984 FKENQMMABCRJMK-WDSKDSINSA-N -1 233.245 BB -0.795 0 Anodyne ref BBAARM CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@@H]2S1(=O)=O N[C@@H](CCCC[C@H](N)C(=O)O)C(=O)O ZINC000003055005 72/99/99/342729999 YQZHANAPVDIEHA-WDSKDSINSA-N 0 204.226 BB -0.629 0 Anodyne ref BBAARN [NH3+][C@@H](CCCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] N[C@@H](CCCC[C@@H](N)C(=O)O)C(=O)O ZINC000003055007 73/00/50/342730050 YQZHANAPVDIEHA-OLQVQODUSA-N 0 204.226 BB -0.629 0 Anodyne ref BBAARN [NH3+][C@@H](CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] N[C@H](CCCC[C@@H](N)C(=O)O)C(=O)O ZINC000003055010 73/01/14/342730114 YQZHANAPVDIEHA-PHDIDXHHSA-N 0 204.226 BB -0.629 0 Anodyne ref BBAARN [NH3+][C@H](CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1 ZINC000003781245 73/76/46/342737646 UUTKICFRNVKFRG-WDSKDSINSA-N -1 244.272 BB -0.749 0 Anodyne ref BBAARM O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)[O-])N1 world CC(O)(P(=O)(O)O)P(=O)(O)O ZINC000003830813 02/76/60/384027660 DBVJJBKOTRCVKF-UHFFFAOYSA-N -4 206.027 BB -0.992 3 Anodyne high BBAAHL CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] fda CC(O)(P(=O)(O)O)P(=O)(O)O ZINC000003830813 02/76/50/384027650 DBVJJBKOTRCVKF-UHFFFAOYSA-N -4 206.027 BB -0.992 2 Anodyne low BBAALL CC(O)(P(=O)([O-])O)[P@](=O)([O-])O fda CC(O)(P(=O)(O)O)P(=O)(O)O ZINC000003830813 02/76/37/384027637 DBVJJBKOTRCVKF-UHFFFAOYSA-N -2 206.027 BB -0.992 2 Anodyne low BBAALL CC(O)(P(=O)([O-])O)[P@@](=O)([O-])O fda CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O ZINC000003860188 22/28/55/358222855 NGHVIOIJCVXTGV-ALEPSDHESA-N -1 216.262 BB -0.539 1 Anodyne mid BBAAMM CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)[O-] world CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O ZINC000003860188 22/28/45/358222845 NGHVIOIJCVXTGV-ALEPSDHESA-N 0 216.262 BB -0.539 0 Anodyne ref BBAARN CC1(C)S[C@@H]2[C@H]([NH3+])C(=O)N2[C@H]1C(=O)[O-] world O=C(O)CCCN[C@@H]1CCS(=O)(=O)C1 ZINC000003865811 03/17/30/384031730 LOYVVYSXUYAYIB-SSDOTTSWSA-N -1 221.278 BB -0.372 3 Anodyne high BBAAHM O=C([O-])CCCN[C@@H]1CCS(=O)(=O)C1 O=C(O)CCCN[C@@H]1CCS(=O)(=O)C1 ZINC000003865811 03/17/26/384031726 LOYVVYSXUYAYIB-SSDOTTSWSA-N 0 221.278 BB -0.372 0 Anodyne ref BBAARN O=C([O-])CCC[NH2+][C@@H]1CCS(=O)(=O)C1 O=C(O)CCCN[C@H]1CCS(=O)(=O)C1 ZINC000003865812 03/18/97/384031897 LOYVVYSXUYAYIB-ZETCQYMHSA-N -1 221.278 BB -0.372 3 Anodyne high BBAAHM O=C([O-])CCCN[C@H]1CCS(=O)(=O)C1 O=C(O)CCCN[C@H]1CCS(=O)(=O)C1 ZINC000003865812 03/18/93/384031893 LOYVVYSXUYAYIB-ZETCQYMHSA-N 0 221.278 BB -0.372 0 Anodyne ref BBAARN O=C([O-])CCC[NH2+][C@H]1CCS(=O)(=O)C1 NCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O ZINC000003881758 34/97/84/181349784 HJTOSELHDXLTEK-ZJUUUORDSA-N 0 247.298 BB -0.247 3 Anodyne high BBAAHN NCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O NCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O ZINC000003881758 34/97/82/181349782 HJTOSELHDXLTEK-ZJUUUORDSA-N 1 247.298 BB -0.247 0 Anodyne ref BBAARO [NH3+]CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O C1COCCNCCOCCOCCN1 ZINC000003882163 10/18/19/188101819 STHIZMRUXPMSCW-UHFFFAOYSA-N 2 218.297 BB -0.771 0 Anodyne ref BBAARP C1COCC[NH2+]CCOCCOCC[NH2+]1 O=CC(CC(=O)O)(CC(=O)O)C(=O)O ZINC000003882251 84/97/15/182849715 UUFNCLKCLIVGDT-UHFFFAOYSA-N -3 204.134 BB -0.794 0 Mild ref BBEARL O=CC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-] NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1N ZINC000003885536 33/80/67/181338067 ILFJCRUUZHVFHE-UHFFFAOYSA-N -1 229.243 BB -0.051 3 Mild high BBEAHM Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1N ZINC000003885536 33/80/65/181338065 ILFJCRUUZHVFHE-UHFFFAOYSA-N 0 229.243 BB -0.051 0 Mild ref BBEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1N O=C(O)CN1C(=O)NC2(CCCC2)C1=O ZINC000003887395 03/28/89/384032889 WPJKWNMXALXUTR-UHFFFAOYSA-N -1 212.205 BB -0.064 0 Anodyne ref BBAARM O=C([O-])CN1C(=O)NC2(CCCC2)C1=O O=S1(=O)C[C@@H](O)[C@H](N2CCCCC2)C1 ZINC000004011283 74/08/89/342740889 SNEPMRMWHXCLPC-RKDXNWHRSA-N 1 219.306 BB -0.37 1 Anodyne mid BBAAMO O=S1(=O)C[C@@H](O)[C@H]([NH+]2CCCCC2)C1 O=S1(=O)C[C@@H](O)[C@H](N2CCCCC2)C1 ZINC000004011283 74/08/88/342740888 SNEPMRMWHXCLPC-RKDXNWHRSA-N 0 219.306 BB -0.37 0 Anodyne ref BBAARN O=S1(=O)C[C@@H](O)[C@H](N2CCCCC2)C1 O=S1(=O)C[C@@H](O)[C@@H](N2CCCCC2)C1 ZINC000004011284 74/07/52/342740752 SNEPMRMWHXCLPC-DTWKUNHWSA-N 1 219.306 BB -0.37 1 Anodyne mid BBAAMO O=S1(=O)C[C@@H](O)[C@@H]([NH+]2CCCCC2)C1 O=S1(=O)C[C@@H](O)[C@@H](N2CCCCC2)C1 ZINC000004011284 74/07/50/342740750 SNEPMRMWHXCLPC-DTWKUNHWSA-N 0 219.306 BB -0.37 0 Anodyne ref BBAARN O=S1(=O)C[C@@H](O)[C@@H](N2CCCCC2)C1 COC(=O)Cn1nnc2ccccc2c1=O ZINC000004109913 74/26/18/342742618 AUTYUOCIJUZEBP-UHFFFAOYSA-N 0 219.2 BB -0.036 0 Anodyne ref BBAARN COC(=O)Cn1nnc2ccccc2c1=O O=C(O)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000004218465 04/74/49/384047449 LZGSJQNRMQTUOM-SECBINFHSA-N -1 247.316 BB -0.03 1 Anodyne mid BBAAMM O=C([O-])C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 O=C(O)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000004218465 04/74/45/384047445 LZGSJQNRMQTUOM-SECBINFHSA-N 0 247.316 BB -0.03 0 Anodyne ref BBAARN O=C([O-])C1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1 O=C(O)C1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000004218466 04/82/13/384048213 LZGSJQNRMQTUOM-VIFPVBQESA-N -1 247.316 BB -0.03 1 Anodyne mid BBAAMM O=C([O-])C1CCN([C@H]2CCS(=O)(=O)C2)CC1 O=C(O)C1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000004218466 04/82/07/384048207 LZGSJQNRMQTUOM-VIFPVBQESA-N 0 247.316 BB -0.03 0 Anodyne ref BBAARN O=C([O-])C1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1 O=C(O)Cn1nc([N+](=O)[O-])cc1C(=O)O ZINC000004294503 39/84/58/388398458 QGLGRVCKAUOUKV-UHFFFAOYSA-N -2 215.121 BB -0.426 0 Bother ref BBBARL O=C([O-])Cn1nc([N+](=O)[O-])cc1C(=O)[O-] O=C(O)Cn1nnc(-c2ccncc2)n1 ZINC000004343445 05/80/31/384058031 INDKFDGFMNCCDQ-UHFFFAOYSA-N -1 205.177 BB -0.18 0 Anodyne ref BBAARM O=C([O-])Cn1nnc(-c2ccncc2)n1 O=C(O)C[C@@H]1SC2=NCCN2C1=O ZINC000004553155 06/64/52/384066452 BMOQXPGFAUYFBL-BYPYZUCNSA-N -1 200.219 BB -0.225 0 Anodyne ref BBAARM O=C([O-])C[C@@H]1SC2=NCCN2C1=O O=C(O)C[C@H]1SC2=NCCN2C1=O ZINC000004553156 06/77/49/384067749 BMOQXPGFAUYFBL-SCSAIBSYSA-N -1 200.219 BB -0.225 0 Anodyne ref BBAARM O=C([O-])C[C@H]1SC2=NCCN2C1=O Cn1ncc(N2CCNCC2)c(Cl)c1=O ZINC000004727690 31/68/47/132316847 CKVIKRRXSRYSMS-UHFFFAOYSA-N 0 228.683 BB -0.157 3 Anodyne high BBAAHN Cn1ncc(N2CCNCC2)c(Cl)c1=O Cn1ncc(N2CCNCC2)c(Cl)c1=O ZINC000004727690 31/68/44/132316844 CKVIKRRXSRYSMS-UHFFFAOYSA-N 1 228.683 BB -0.157 0 Anodyne ref BBAARO Cn1ncc(N2CC[NH2+]CC2)c(Cl)c1=O c1nc(N2CCNCC2)c2nc[nH]c2n1 ZINC000005387417 31/76/55/132317655 FFNVVVLETZYYJN-UHFFFAOYSA-N 0 204.237 BB -0.238 3 Anodyne high BBAAHN c1nc(N2CCNCC2)c2[nH]cnc2n1 in-vitro c1nc(N2CCNCC2)c2nc[nH]c2n1 ZINC000005387417 31/76/52/132317652 FFNVVVLETZYYJN-UHFFFAOYSA-N 0 204.237 BB -0.238 1 Anodyne mid BBAAMN c1nc(N2CC[NH2+]CC2)c2nc[nH]c2n1 in-vitro c1nc(N2CCNCC2)c2nc[nH]c2n1 ZINC000005387417 31/76/49/132317649 FFNVVVLETZYYJN-UHFFFAOYSA-N 1 204.237 BB -0.238 0 Anodyne ref BBAARO c1nc(N2CC[NH2+]CC2)c2[nH]cnc2n1 in-vitro COC(=O)CNC(=O)N1CCOCC1 ZINC000005669550 76/82/70/342768270 TYKHAKTVSSECOF-UHFFFAOYSA-N 0 202.21 BB -0.799 0 Anodyne ref BBAARN COC(=O)CNC(=O)N1CCOCC1 CS(=O)(=O)c1n[nH]c(Br)n1 ZINC000005721278 12/75/78/384127578 SKMPKUZJIVVSEJ-UHFFFAOYSA-N -1 226.055 BB -0.029 1 Anodyne mid BBAAMM CS(=O)(=O)c1nnc(Br)[n-]1 CS(=O)(=O)c1n[nH]c(Br)n1 ZINC000005721278 12/75/71/384127571 SKMPKUZJIVVSEJ-UHFFFAOYSA-N -1 226.055 BB -0.029 1 Anodyne mid BBAAMM CS(=O)(=O)c1n[n-]c(Br)n1 CS(=O)(=O)c1n[nH]c(Br)n1 ZINC000005721278 12/75/58/384127558 SKMPKUZJIVVSEJ-UHFFFAOYSA-N -1 226.055 BB -0.029 0 Anodyne ref BBAARM CS(=O)(=O)c1nc(Br)n[n-]1 NC(N)=N/C(N)=N\CCc1ccccc1 ZINC000005851063 32/28/13/181322813 ICFJFFQQTFMIBG-UHFFFAOYSA-N 2 205.265 BB -0.183 0 Mild ref BBEARP NC(=[NH2+])NC(=[NH2+])NCCc1ccccc1 world Cc1cc(=O)n2[nH]c(CCC(=O)O)nc2n1 ZINC000005956945 77/20/73/342772073 YYXHUFWAGNUXTE-UHFFFAOYSA-N -1 222.204 BB -0.257 1 Anodyne mid BBAAMM Cc1cc(=O)n2[nH]c(CCC(=O)[O-])nc2n1 Cc1cc(=O)n2[nH]c(CCC(=O)O)nc2n1 ZINC000005956945 77/20/68/342772068 YYXHUFWAGNUXTE-UHFFFAOYSA-N -2 222.204 BB -0.257 0 Anodyne ref BBAARL Cc1cc(=O)n2[n-]c(CCC(=O)[O-])nc2n1 Nc1cc(=O)[nH]c(=O)n1Cc1cccnc1 ZINC000006276622 77/58/01/342775801 USGMCELSFGWLOS-UHFFFAOYSA-N 0 218.216 BB -0.438 0 Anodyne ref BBAARN Nc1cc(=O)[nH]c(=O)n1Cc1cccnc1