O=C(O)C[C@@H](C(=O)O)[C@@H]1CCCO1 ZINC000000035479 34/22/89/169342289 YPTJQLHSRLXMCY-RITPCOANSA-N -2 188.179 AC 0.341 0 Anodyne ref ACAARL O=C([O-])C[C@@H](C(=O)[O-])[C@@H]1CCCO1 O=C(O)C[C@H](C(=O)O)[C@@H]1CCCO1 ZINC000000035481 34/32/51/169343251 YPTJQLHSRLXMCY-WDSKDSINSA-N -2 188.179 AC 0.341 0 Anodyne ref ACAARL O=C([O-])C[C@H](C(=O)[O-])[C@@H]1CCCO1 O=C(O)C[C@H](C(=O)O)[C@H]1CCCO1 ZINC000000035482 34/29/73/169342973 YPTJQLHSRLXMCY-NTSWFWBYSA-N -2 188.179 AC 0.341 0 Anodyne ref ACAARL O=C([O-])C[C@H](C(=O)[O-])[C@H]1CCCO1 O=c1cccc2n1C[C@H]1CNC[C@@H]2C1 ZINC000000049583 26/84/91/351268491 ANJTVLIZGCUXLD-BDAKNGLRSA-N 1 190.246 AC 0.555 0 Anodyne ref ACAARO O=c1cccc2n1C[C@H]1C[NH2+]C[C@@H]2C1 world biogenic O=C(O)c1ccc(O)c([N+](=O)[O-])c1 ZINC000000156013 35/83/57/169358357 QRYSWXFQLFLJTC-UHFFFAOYSA-N -1 183.119 AC 0.999 1 Bother mid ACBAMM O=C([O-])c1ccc(O)c([N+](=O)[O-])c1 O=C(O)c1ccc(O)c([N+](=O)[O-])c1 ZINC000000156013 35/83/56/169358356 QRYSWXFQLFLJTC-UHFFFAOYSA-N -2 183.119 AC 0.999 0 Bother ref ACBARL O=C([O-])c1ccc([O-])c([N+](=O)[O-])c1 Cc1nn(C)c(C)c1N ZINC000000159651 92/97/14/342929714 SSDGMKHZMNTWLS-UHFFFAOYSA-N 0 125.175 AC 0.619 0 Anodyne ref ACAARN Cc1nn(C)c(C)c1N O=C(O)Cn1c(=O)oc2ccccc21 ZINC000000164126 34/47/44/169344744 PHIUXGVYFVAGTC-UHFFFAOYSA-N -1 193.158 AC 0.679 0 Anodyne ref ACAARM O=C([O-])Cn1c(=O)oc2ccccc21 N=C(N)NCc1ccco1 ZINC000000494410 13/77/46/169137746 KJLXPGOZRJYNKL-UHFFFAOYSA-N 1 139.158 AC 0.263 0 Anodyne ref ACAARO NC(=[NH2+])NCc1ccco1 CCOC(=O)c1ncn(C)c1N ZINC000000552315 37/84/98/167378498 SVQAKMGJJNPCMD-UHFFFAOYSA-N 0 169.184 AC 0.179 0 Anodyne ref ACABRN CCOC(=O)c1ncn(C)c1N NC(=O)c1ccc(C(=O)O)c(F)c1 ZINC000000807469 94/15/07/342941507 GBTCHTGPAXWFMR-UHFFFAOYSA-N -1 183.138 AC 0.623 0 Anodyne ref ACAARM NC(=O)c1ccc(C(=O)[O-])c(F)c1 Cn1cnc([N+](=O)[O-])c1Cl ZINC000001081474 05/65/73/169056573 OSJUNMSWBBOTQU-UHFFFAOYSA-N 0 161.548 AC 0.982 0 Bother ref ACBARN Cn1cnc([N+](=O)[O-])c1Cl in-vitro Cc1nnsc1C(=O)O ZINC000001235059 99/75/96/168997596 NHHQOYLPBUYHQU-UHFFFAOYSA-N -1 144.155 AC 0.545 0 Anodyne ref ACAARM Cc1nnsc1C(=O)[O-] CNC(=O)c1[nH]c(=S)[nH]c1N ZINC000001409738 94/49/19/342944919 DPXWQBURSOSZCO-UHFFFAOYSA-N -1 172.213 AC 0.014 3 Anodyne high ACAAHM CNC(=O)c1[n-]c(=S)[nH]c1N CNC(=O)c1[nH]c(=S)[nH]c1N ZINC000001409738 94/49/17/342944917 DPXWQBURSOSZCO-UHFFFAOYSA-N 0 172.213 AC 0.014 0 Anodyne ref ACAARN CNC(=O)c1[nH]c(=S)[nH]c1N CCOC(=O)c1[nH]c(=S)[nH]c1N ZINC000001409855 36/72/01/167367201 WDZQFCBQYMLRNC-UHFFFAOYSA-N -1 187.224 AC 0.831 3 Anodyne high ACAAHM CCOC(=O)c1[n-]c(=S)[nH]c1N CCOC(=O)c1[nH]c(=S)[nH]c1N ZINC000001409855 36/71/92/167367192 WDZQFCBQYMLRNC-UHFFFAOYSA-N 0 187.224 AC 0.831 0 Anodyne ref ACAARN CCOC(=O)c1[nH]c(=S)[nH]c1N CCOC(=O)c1nc[nH]c1[N+](=O)[O-] ZINC000001414608 37/88/21/167378821 JFHZQABGMJXACV-UHFFFAOYSA-N 0 185.139 AC 0.495 2 Bother low ACBALN CCOC(=O)c1[nH]cnc1[N+](=O)[O-] CCOC(=O)c1nc[nH]c1[N+](=O)[O-] ZINC000001414608 37/88/17/167378817 JFHZQABGMJXACV-UHFFFAOYSA-N -1 185.139 AC 0.495 1 Bother mid ACBAMM CCOC(=O)c1[n-]cnc1[N+](=O)[O-] CCOC(=O)c1nc[nH]c1[N+](=O)[O-] ZINC000001414608 37/88/13/167378813 JFHZQABGMJXACV-UHFFFAOYSA-N -1 185.139 AC 0.495 0 Bother ref ACBARM CCOC(=O)c1nc[n-]c1[N+](=O)[O-] Cc1snnc1C(=O)O ZINC000001416854 01/67/84/169016784 ZLJIFINJKVSIRN-UHFFFAOYSA-N -1 144.155 AC 0.545 0 Anodyne ref ACAARM Cc1snnc1C(=O)[O-] NC(=O)c1nnsc1Cl ZINC000001417140 19/70/67/171197067 WGFUAJNREFNKPN-UHFFFAOYSA-N 0 163.589 AC 0.29 0 Anodyne ref ACAARN NC(=O)c1nnsc1Cl Nc1nnc(N2CCCC2)s1 ZINC000001418499 31/05/34/169310534 UWZJRWBCNZFSMS-UHFFFAOYSA-N 0 170.241 AC 0.72 0 Anodyne ref ACAARN Nc1nnc(N2CCCC2)s1 Cc1cc(C)nc(NCCO)n1 ZINC000001917464 96/56/10/342965610 ILBZSWSRACAXTH-UHFFFAOYSA-N 0 167.212 AC 0.498 0 Anodyne ref ACAARN Cc1cc(C)nc(NCCO)n1 CCSc1n[nH]c(N)n1 ZINC000001939756 30/01/00/351300100 BCCPJGRWTNQHJZ-UHFFFAOYSA-N 0 144.203 AC 0.499 0 Anodyne ref ACAARN CCSc1nc(N)n[nH]1 O=C(O)C[C@@H](C(=O)O)[C@H]1CCCO1 ZINC000002077925 34/17/79/169341779 YPTJQLHSRLXMCY-PHDIDXHHSA-N -2 188.179 AC 0.341 0 Anodyne ref ACAARL O=C([O-])C[C@@H](C(=O)[O-])[C@H]1CCCO1 CCOC(=O)c1nnsc1N ZINC000002196992 37/68/72/167376872 ZUGOHJWUTNKRMG-UHFFFAOYSA-N 0 173.197 AC 0.297 0 Anodyne ref ACAARN CCOC(=O)c1nnsc1N CCCSc1n[nH]c(N)n1 ZINC000002211935 02/68/72/167026872 QHVJBTKSUVKKPP-UHFFFAOYSA-N 0 158.23 AC 0.889 0 Anodyne ref ACAARN CCCSc1nc(N)n[nH]1 N#CCSc1n[nH]c(N)n1 ZINC000002241721 10/01/02/169100102 PEAZUIGJTJHBCG-UHFFFAOYSA-N 0 155.186 AC 0.003 0 Mild ref ACEARN N#CCSc1nc(N)n[nH]1 C=CCSc1n[nH]c(N)n1 ZINC000002341236 19/91/53/166199153 PDICOVQLIAKCRF-UHFFFAOYSA-N 0 156.214 AC 0.665 0 Mild ref ACEARN C=CCSc1nc(N)n[nH]1 COC(=O)c1cc(C)[nH]n1 ZINC000003851821 12/70/96/168127096 GFEZEVUIYRGWNU-UHFFFAOYSA-N 0 140.142 AC 0.505 0 Anodyne ref ACAARN COC(=O)c1cc(C)[nH]n1 CCOC(=O)CC(N)=S ZINC000004218148 33/14/07/167331407 IBHOWDPRDYMIMO-UHFFFAOYSA-N 0 147.199 AC 0.226 0 Anodyne ref ACAARN CCOC(=O)CC(N)=S NCCc1nc(C(=O)O)cs1 ZINC000004258140 19/92/56/169199256 SVTUOAQARVNGAM-UHFFFAOYSA-N 0 172.209 AC 0.342 0 Anodyne ref ACAARN [NH3+]CCc1nc(C(=O)[O-])cs1 Cn1cnc([N+](=O)[O-])c1C(=O)O ZINC000004343428 05/58/19/169055819 XYGGCGCFZDEPOI-UHFFFAOYSA-N -1 171.112 AC 0.026 0 Bother ref ACBARM Cn1cnc([N+](=O)[O-])c1C(=O)[O-] in-vitro Nc1nnc(Br)s1 ZINC000004468797 31/07/27/169310727 GLYQQFBHCFPEEU-UHFFFAOYSA-N 0 180.03 AC 0.883 0 Anodyne ref ACAARN Nc1nnc(Br)s1 O=[N+]([O-])c1nc[nH]c1[N+](=O)[O-] ZINC000004468969 01/30/06/171013006 CCRNCEKMSVYFLU-UHFFFAOYSA-N 0 158.073 AC 0.226 2 Bother low ACBALN O=[N+]([O-])c1nc[nH]c1[N+](=O)[O-] O=[N+]([O-])c1nc[nH]c1[N+](=O)[O-] ZINC000004468969 01/30/03/171013003 CCRNCEKMSVYFLU-UHFFFAOYSA-N -1 158.073 AC 0.226 0 Bother ref ACBARM O=[N+]([O-])c1nc[n-]c1[N+](=O)[O-] O=C(O)c1cnc[nH]1 ZINC000004720641 36/02/41/169360241 NKWCGTOZTHZDHB-UHFFFAOYSA-N 0 112.088 AC 0.108 2 Anodyne low ACAALN O=C([O-])c1c[nH]c[nH+]1 O=C(O)c1cnc[nH]1 ZINC000004720641 36/02/38/169360238 NKWCGTOZTHZDHB-UHFFFAOYSA-N -1 112.088 AC 0.108 0 Anodyne ref ACAARM O=C([O-])c1c[nH]cn1 CCOC(=O)c1n[nH]nc1Cl ZINC000004817834 37/49/93/167374993 SZXVQNOLKJJDGL-UHFFFAOYSA-N -1 175.575 AC 0.635 3 Anodyne high ACAAHM CCOC(=O)c1n[n-]nc1Cl CCOC(=O)c1n[nH]nc1Cl ZINC000004817834 37/49/90/167374990 SZXVQNOLKJJDGL-UHFFFAOYSA-N -1 175.575 AC 0.635 3 Anodyne high ACAAHM CCOC(=O)c1[n-]nnc1Cl CCOC(=O)c1n[nH]nc1Cl ZINC000004817834 37/49/87/167374987 SZXVQNOLKJJDGL-UHFFFAOYSA-N -1 175.575 AC 0.635 3 Anodyne high ACAAHM CCOC(=O)c1nn[n-]c1Cl CCOC(=O)c1n[nH]nc1Cl ZINC000004817834 37/49/78/167374978 SZXVQNOLKJJDGL-UHFFFAOYSA-N 0 175.575 AC 0.635 0 Anodyne ref ACAARN CCOC(=O)c1n[nH]nc1Cl CCOC(=O)c1nc[nH]c1N ZINC000005126301 37/71/86/167377186 NJMORFFDAXJHHM-UHFFFAOYSA-N 0 155.157 AC 0.169 0 Anodyne ref ACAARN CCOC(=O)c1[nH]cnc1N Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-] ZINC000005425196 05/50/78/169055078 QKPRSIGTZWYCEV-UHFFFAOYSA-N 0 172.1 AC 0.236 0 Bother ref ACBBRN Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-] NC(N)=Nc1nc2ccccc2[nH]1 ZINC000005425566 16/82/47/169168247 JJWCTKUQWXYIIU-UHFFFAOYSA-N 1 175.195 AC 0.468 2 Mild low ACEALO NC(=[NH2+])Nc1nc2ccccc2[nH]1 in-vitro O=C(O)c1nn[nH]c1Cl ZINC000005542793 36/12/31/169361231 RONLJTWPNUWVKD-UHFFFAOYSA-N -1 147.521 AC 0.156 0 Anodyne ref ACABRM O=C([O-])c1n[nH]nc1Cl CNC(=S)c1nnsc1N ZINC000005566437 00/51/47/343005147 FPJCBCUQMUQUDU-UHFFFAOYSA-N 0 174.254 AC 0.015 0 Anodyne ref ACABRN CNC(=S)c1nnsc1N O=C(O)c1[nH]cnc1[N+](=O)[O-] ZINC000005642224 01/74/76/171017476 IQADWEQLYZUURU-UHFFFAOYSA-N -1 157.085 AC 0.016 0 Bother ref ACBARM O=C([O-])c1[nH]cnc1[N+](=O)[O-] NC(=S)Nc1nncs1 ZINC000006599630 16/69/33/169166933 LQIDUURITTXLQU-UHFFFAOYSA-N 0 160.227 AC 0.194 0 Anodyne ref ACAARN NC(=S)Nc1nncs1 Cc1nnc(N)s1 ZINC000008615005 01/90/74/343019074 HMPUHXCGUHDVBI-UHFFFAOYSA-N 0 115.161 AC 0.429 0 Anodyne ref ACAARN Cc1nnc(N)s1 NC(=S)CC(=O)N1CCCCC1 ZINC000009193751 35/81/60/351358160 FBMIKPMPNVWMDE-UHFFFAOYSA-N 0 186.28 AC 0.675 0 Anodyne ref ACAARN NC(=S)CC(=O)N1CCCCC1 Cc1c(C(=O)O)cnc2ncnn12 ZINC000012321119 70/55/38/168705538 FWOKDIPFAIFLOF-UHFFFAOYSA-N -1 178.151 AC 0.131 0 Anodyne ref ACAARM Cc1c(C(=O)[O-])cnc2ncnn12 O=C(O)c1nnsc1Cl ZINC000012955774 02/66/72/171026672 CFSWDXPLVDVPPA-UHFFFAOYSA-N -1 164.573 AC 0.89 0 Anodyne ref ACAARM O=C([O-])c1nnsc1Cl N#CNc1ncccn1 ZINC000013638829 10/70/34/169107034 DRYYOLGDWVJUCL-UHFFFAOYSA-N 0 120.115 AC 0.37 0 Anodyne ref ACAARN N#CNc1ncccn1 Cn1cnc([N+](=O)[O-])c1C#N ZINC000015858182 05/63/02/169056302 LXXDMPXVEZYDCI-UHFFFAOYSA-N 0 152.113 AC 0.2 0 Mild ref ACEARN Cn1cnc([N+](=O)[O-])c1C#N NC(N)=Nc1nc2ccccc2o1 ZINC000015924515 16/79/41/169167941 FNGZREDJXWXRBW-UHFFFAOYSA-N 0 176.179 AC 0.733 3 Mild high ACEAHN N=C(N)Nc1nc2ccccc2o1 NC(N)=Nc1nc2ccccc2o1 ZINC000015924515 16/79/37/169167937 FNGZREDJXWXRBW-UHFFFAOYSA-N 1 176.179 AC 0.733 2 Mild low ACEALO NC(=[NH2+])Nc1nc2ccccc2o1 N#CCC(=S)N1CCOCC1 ZINC000016138178 03/02/30/171030230 VLMZXRFDZPDWQU-UHFFFAOYSA-N 0 170.237 AC 0.56 0 Mild ref ACEARN N#CCC(=S)N1CCOCC1 CSc1n[nH]c(N)n1 ZINC000017019767 31/44/98/168314498 XGWWZKBCQLBJNH-UHFFFAOYSA-N 0 130.176 AC 0.109 0 Anodyne ref ACAARN CSc1nc(N)n[nH]1 C#CCSc1n[nH]c(N)n1 ZINC000017045223 03/09/41/166030941 RPHHSSICXHMIAH-UHFFFAOYSA-N 0 154.198 AC 0.112 0 Mild ref ACEARN C#CCSc1nc(N)n[nH]1 CCc1nnc(N)s1 ZINC000017744087 04/75/06/343047506 QXTRPGAMVIONMK-UHFFFAOYSA-N 0 129.188 AC 0.683 0 Anodyne ref ACAARN CCc1nnc(N)s1 in-vitro Nc1nncs1 ZINC000017744119 31/09/56/169310956 QUKGLNCXGVWCJX-UHFFFAOYSA-N 0 101.134 AC 0.12 0 Anodyne ref ACAARN Nc1nncs1 in-vitro COC(=O)C1=C(O)CCN(C)C1 ZINC000019798183 08/27/79/168082779 ALLQZGCZLYVUAS-UHFFFAOYSA-N 1 171.196 AC 0.307 2 Anodyne low ACABLO COC(=O)C1C[N@@H+](C)CCC1=O COC(=O)C1=C(O)CCN(C)C1 ZINC000019798183 08/27/78/168082778 ALLQZGCZLYVUAS-UHFFFAOYSA-N 1 171.196 AC 0.307 2 Anodyne low ACABLO COC(=O)C1C[N@H+](C)CCC1=O COC(=O)C1=C(O)CCN(C)C1 ZINC000019798183 08/27/76/168082776 ALLQZGCZLYVUAS-UHFFFAOYSA-N 1 171.196 AC 0.307 2 Anodyne low ACABLO COC(=O)C1=C(O)CC[N@@H+](C)C1 COC(=O)C1=C(O)CCN(C)C1 ZINC000019798183 08/27/75/168082775 ALLQZGCZLYVUAS-UHFFFAOYSA-N 1 171.196 AC 0.307 2 Anodyne low ACABLO COC(=O)C1=C(O)CC[N@H+](C)C1 COC(=O)C1=C(O)CCN(C)C1 ZINC000019798183 08/27/73/168082773 ALLQZGCZLYVUAS-UHFFFAOYSA-N 0 171.196 AC 0.307 0 Anodyne ref ACABRN COC(=O)C1CN(C)CCC1=O CCOC(=O)CCN1CCOCC1 ZINC000019809764 33/14/04/167331404 WRBIQTVRBWJCQT-UHFFFAOYSA-N 1 187.239 AC 0.272 2 Anodyne low ACAALO CCOC(=O)CC[NH+]1CCOCC1 CCOC(=O)CCN1CCOCC1 ZINC000019809764 33/13/99/167331399 WRBIQTVRBWJCQT-UHFFFAOYSA-N 0 187.239 AC 0.272 0 Anodyne ref ACAARN CCOC(=O)CCN1CCOCC1 C/N=C(\S)c1[nH]cnc1N ZINC000022130314 06/90/22/166069022 BWONIEUASUFNCV-UHFFFAOYSA-N 1 156.214 AC 0.298 2 Mild low ACEBLO C[NH+]=C(S)c1[nH]cnc1N C/N=C(\S)c1[nH]cnc1N ZINC000022130314 06/90/16/166069016 BWONIEUASUFNCV-UHFFFAOYSA-N 0 156.214 AC 0.298 0 Mild ref ACEBRN CN=C(S)c1[nH]cnc1N NC(=S)CC(=O)N1CCCC1 ZINC000022130318 04/20/50/171042050 WSFHWBLFQVMCIK-UHFFFAOYSA-N 0 172.253 AC 0.285 0 Anodyne ref ACAARN NC(=S)CC(=O)N1CCCC1 CNC(=S)CC#N ZINC000033373261 10/47/61/343104761 SLBFOWWXSWSMJR-UHFFFAOYSA-N 0 114.173 AC 0.447 0 Mild ref ACEBRN CNC(=S)CC#N CNC(=S)CC(N)=S ZINC000033373265 10/46/73/343104673 YFVWNADYGIJTCE-UHFFFAOYSA-N 0 148.256 AC 0.209 0 Anodyne ref ACAARN CNC(=S)CC(N)=S CC(C)Sc1n[nH]c(N)n1 ZINC000033413755 10/47/29/343104729 BRYMYSNVAZLFNM-UHFFFAOYSA-N 0 158.23 AC 0.887 0 Anodyne ref ACAARN CC(C)Sc1nc(N)n[nH]1 CN(C)CCSc1n[nH]c(N)n1 ZINC000033413813 10/47/25/343104725 DLQSVRORGFLBRG-UHFFFAOYSA-N 0 187.272 AC 0.041 3 Anodyne high ACABHN CN(C)CCSc1nc(N)n[nH]1 CN(C)CCSc1n[nH]c(N)n1 ZINC000033413813 10/47/19/343104719 DLQSVRORGFLBRG-UHFFFAOYSA-N 1 187.272 AC 0.041 0 Anodyne ref ACABRO C[NH+](C)CCSc1nc(N)n[nH]1 CCOC(=O)c1ncn(C)c1[N+](=O)[O-] ZINC000036478031 37/71/43/167377143 QMRDKSUJFRYBCP-UHFFFAOYSA-N 0 199.166 AC 0.505 0 Bother ref ACBBRN CCOC(=O)c1ncn(C)c1[N+](=O)[O-] CC(C)OC(=O)c1nc[nH]c1C(=O)O ZINC000036478033 14/63/36/343146336 NBVIKZNHOCPPSX-UHFFFAOYSA-N -1 198.178 AC 0.673 1 Anodyne mid ACABMM CC(C)OC(=O)c1[n-]c[nH+]c1C(=O)[O-] CC(C)OC(=O)c1nc[nH]c1C(=O)O ZINC000036478033 14/63/35/343146335 NBVIKZNHOCPPSX-UHFFFAOYSA-N -1 198.178 AC 0.673 0 Anodyne ref ACABRM CC(C)OC(=O)c1[nH]cnc1C(=O)[O-] O=Cc1nc(C(=O)O)cs1 ZINC000039063130 48/71/67/351487167 DWYUJPDNWBOFEI-UHFFFAOYSA-N -1 157.15 AC 0.654 0 Anodyne ref ACAARM O=Cc1nc(C(=O)[O-])cs1 CS/C(N)=N\c1nncs1 ZINC000045028229 29/68/86/168296886 AURPCPQVHMFLJN-UHFFFAOYSA-N 0 174.254 AC 0.847 0 Mild ref ACEBRN CSC(=N)Nc1nncs1 [C-]#[N+]CCN1CCOCC1 ZINC000059814875 10/23/35/171102335 MFRZPLYKVDHOSN-UHFFFAOYSA-N 1 140.186 AC 0.238 0 Reactive ref ACGARO C#[N+]CCN1CCOCC1 Cc1c(C(=O)/C=C/N(C)C)nnn1C ZINC000071405173 55/25/29/343552529 XAOPUQAELOXAHI-AATRIKPKSA-N 0 194.238 AC 0.382 0 Mild ref ACEBRN Cc1c(C(=O)/C=C/N(C)C)nnn1C NC(=S)c1ccc(N)c([N+](=O)[O-])c1 ZINC000072284298 16/80/34/169168034 RXSJRZVMWAJUGL-UHFFFAOYSA-N 0 197.219 AC 0.811 2 Bother low ACBALN NC(=S)c1ccc(N)c([N+](=O)[O-])c1 COC(=O)c1cc(/C=C/N(C)C)on1 ZINC000095079692 12/71/58/168127158 OJGNFPGPKVAYEN-SNAWJCMRSA-N 1 196.206 AC 0.994 2 Anodyne low ACABLO COC(=O)c1cc(/C=C/[NH+](C)C)on1 COC(=O)c1cc(/C=C/N(C)C)on1 ZINC000095079692 12/71/55/168127155 OJGNFPGPKVAYEN-SNAWJCMRSA-N 0 196.206 AC 0.994 0 Anodyne ref ACABRN COC(=O)c1cc(/C=C/N(C)C)on1 [C-]#[N+]CCCN(C)C ZINC000095686598 13/70/22/171137022 QFYAJJSCAMUJCH-UHFFFAOYSA-N 2 112.176 AC 0.857 0 Reactive ref ACGARP C#[N+]CCC[NH+](C)C [C-]#[N+]CCOC ZINC000095686600 13/65/81/171136581 RXRQOZYTUCHGHK-UHFFFAOYSA-N 1 85.106 AC 0.552 0 Reactive ref ACGARO C#[N+]CCOC [C-]#[N+]CCCN1CCOCC1 ZINC000095686687 13/69/77/171136977 IVLZMQZYYSFNMA-UHFFFAOYSA-N 2 154.213 AC 0.628 1 Reactive mid ACGAMP C#[N+]CCC[NH+]1CCOCC1 [C-]#[N+]CCCN1CCOCC1 ZINC000095686687 13/69/75/171136975 IVLZMQZYYSFNMA-UHFFFAOYSA-N 1 154.213 AC 0.628 0 Reactive ref ACGARO C#[N+]CCCN1CCOCC1 CC(=O)Nc1snnc1C(=O)O ZINC000096319533 28/55/92/166285592 DAFCSKFWMIRQTJ-UHFFFAOYSA-N -1 187.18 AC 0.195 0 Anodyne ref ACAARM CC(=O)Nc1snnc1C(=O)[O-] CNC(=O)c1nc[nH]c1S ZINC000100316428 71/53/90/343715390 PZBHZXHZTULTBR-UHFFFAOYSA-N 0 157.198 AC 0.058 1 Anodyne mid ACABMN CNC(=O)C1NC=NC1=S CNC(=O)c1nc[nH]c1S ZINC000100316428 71/53/87/343715387 PZBHZXHZTULTBR-UHFFFAOYSA-N -1 157.198 AC 0.058 0 Anodyne ref ACABRM CNC(=O)C1=NCN=C1[S-] O=c1cc(O)n2ccccc2n1 ZINC000100316675 69/50/69/351695069 NTAOSSUXMGYCDB-UHFFFAOYSA-N -1 162.148 AC 0.4 1 Anodyne mid ACAAMM O=c1cc([O-])nc2ccccn12 O=c1cc(O)n2ccccc2n1 ZINC000100316675 69/50/66/351695066 NTAOSSUXMGYCDB-UHFFFAOYSA-N -1 162.148 AC 0.4 1 Anodyne mid ACAAMM O=c1cc([O-])n2ccccc2n1 O=c1cc(O)n2ccccc2n1 ZINC000100316675 69/50/58/351695058 NTAOSSUXMGYCDB-UHFFFAOYSA-N 0 162.148 AC 0.4 0 Anodyne ref ACAARN O=c1cc(O)nc2ccccn12 C=CNc1ncc([N+](=O)[O-])cn1 ZINC000100405206 20/99/70/166209970 HBWPTYOQJUEJGI-UHFFFAOYSA-N 0 166.14 AC 0.94 1 Bother mid ACBBMN C=CNc1ncc([N+](=O)[O-])cn1 C=CNc1ncc([N+](=O)[O-])cn1 ZINC000100405206 20/99/63/166209963 HBWPTYOQJUEJGI-UHFFFAOYSA-N 0 166.14 AC 0.94 0 Bother ref ACBBRN CC=Nc1ncc([N+](=O)[O-])cn1