smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CNC(=O)/N=N/c1ccccc1 12495905 ZJZQADFBEOJBOZ-ZHACJKMWSA-N 163.180 2.110 10 40 AECB Cc1ccc(C)n1-c1ccccn1 29060552 IIIQRAJKCBNLIZ-UHFFFAOYSA-N 172.231 2.489 10 40 AECB in-vitro CC(C)c1ccc(O)c([C@@H](C)NN)c1 104560107 GRWPIRBULWCWTF-MRVPVSSYSA-N 194.278 2.040 10 40 AECB CC(C)(C)Nc1ccc(N)cc1 34964375 BNVWDYFZDRRQKF-UHFFFAOYSA-N 164.252 2.479 10 40 AECB C[C@H]1CCN(c2ccc(N)cc2)C1 40717652 PPKZUTYFHNQGLF-VIFPVBQESA-N 176.263 2.115 10 40 AECB in-vitro [N-]=[N+]=NC[C@@H]1Cc2cc(F)ccc2O1 85538368 IQFHVLOOLCZINN-QMMMGPOBSA-N 193.181 2.440 10 40 AECB [N-]=[N+]=NCC(=O)c1ccc(F)cc1 101352630 AFGKBWWZZQOMLW-UHFFFAOYSA-N 179.154 2.319 10 40 AECB C[C@@H](N=[N+]=[N-])C(=O)Nc1ccccc1 100460154 CLNBDOKUHFUJCG-SSDOTTSWSA-N 190.206 2.324 10 40 AECB in-vitro [N-]=[N+]=NCCCCCCCN 219780959 VTHWVKRZWJBOTA-UHFFFAOYSA-N 156.233 2.206 10 40 AECB c1ccc2c(c1)NCCCCN2 6732198 RFRZYBRMESKXKP-UHFFFAOYSA-N 162.236 2.304 10 40 AECB CNCc1c(O)ccc2ccccc12 1679612 GNDLETZYLAVKLN-UHFFFAOYSA-N 187.242 2.265 10 40 AECB CC(C)(C)c1cc(O)c(O)c(C=O)c1 71195835 FHJIPNLUGZUVFT-UHFFFAOYSA-N 194.230 2.208 10 40 AECB in-vitro C[C@H]1C[C@H]1COc1ccc(N)cc1 85391687 RIFFRIFMJKBZDW-IUCAKERBSA-N 177.247 2.304 10 40 AECB [N-]=[N+]=NC[C@@H](O)c1ccc(F)cc1 75456702 UXUMHJVJTPERCC-MRVPVSSYSA-N 181.170 2.169 10 40 AECB in-vitro Fc1ccc2c(c1)C(=S)CCO2 143404415 ULLZPFPNVJUFEG-UHFFFAOYSA-N 182.219 2.326 10 40 AECB [N-]=[N+]=NC[C@@H](O)c1ccccc1F 215854170 IOBVVBJHAITICL-MRVPVSSYSA-N 181.170 2.169 10 40 AECB CNCc1cc(C(C)(C)C)ccc1O 1679615 DYHJYZGLDKXVEK-UHFFFAOYSA-N 193.290 2.409 10 40 AECB COc1ccc(/N=N/N(C)C)cc1 17164809 QPTMKAGSZAYAPZ-ZHACJKMWSA-N 179.223 2.256 10 40 AECB C[C@H]1CCC[C@](O)(CN=[N+]=[N-])C1 203442008 HHQDKSPFOOEIID-JGVFFNPUSA-N 169.228 2.238 10 40 AECB C[C@@H]1CCCC1=S 201450103 VEGIFUPYUFYOIO-RXMQYKEDSA-N 114.213 2.176 10 40 AECB CN(C)c1ccc2c(c1)CCCN2 9646657 OHCVHHJFTXAXQX-UHFFFAOYSA-N 176.263 2.111 10 40 AECB in-vitro [N-]=[N+]=NC[C@@H](O)c1ccccc1 4071992 MALKRPRQNKEVSK-MRVPVSSYSA-N 163.180 2.030 10 40 AECB in-vitro CN(C)c1ccc(CNC2CC2)cc1 6871499 KLADCJFMNVMLCQ-UHFFFAOYSA-N 190.290 2.005 10 40 AECB in-vitro NCc1cc(Cl)cc(Cl)c1O 22148448 JTVDZUWMDWGQSB-UHFFFAOYSA-N 192.045 2.158 10 40 AECB in-vitro Cc1ccc2nc(CN=[N+]=[N-])cn2c1 42390782 GCEBYXDSTNVLRW-UHFFFAOYSA-N 187.206 2.453 10 40 AECB in-vitro Oc1csc2c1CCCC2 218693158 OZRJZXYWZIDEQU-UHFFFAOYSA-N 154.234 2.333 10 40 AECB Cc1cccc(NC(=O)CN=[N+]=[N-])c1 100673010 RDCALHBBTNMIBS-UHFFFAOYSA-N 190.206 2.244 10 40 AECB C[C@@H]1CCN(c2ccc(N)cc2)C1 40717650 PPKZUTYFHNQGLF-SECBINFHSA-N 176.263 2.115 10 40 AECB in-vitro [N-]=[N+]=NCc1ccccc1C(=O)O 34519092 ORCSGHDQLXIMQT-UHFFFAOYSA-N 177.163 2.195 10 40 AECB in-vitro [N-]=[N+]=NC[C@@H](O)c1cccs1 75456881 ZRFYBTRVIPCVHV-RXMQYKEDSA-N 169.209 2.092 10 40 AECB Cn1c(/N=N/O)nc2ccccc21 13556363 PZXFYCXNAXKKKR-UHFFFAOYSA-N 176.179 2.046 10 40 AECB Nc1ccc(-n2cc(Cl)cn2)cc1 4343307 LNOMRSBPRLSTOU-UHFFFAOYSA-N 193.637 2.108 10 40 AECB in-vitro COc1ccc(C(C)=S)cc1OC 228969467 SPTBBHRMRQROFE-UHFFFAOYSA-N 196.271 2.442 10 40 AECB CN(C)c1ccc(/N=N/C#N)cc1 104182920 VSEQTKCUALVEDY-VAWYXSNFSA-N 174.207 2.317 10 40 AECB Cc1cc(Oc2ccc(N)cc2)n[nH]1 75772077 CVFMPFRLYWOSCT-UHFFFAOYSA-N 189.218 2.093 10 40 AECB in-vitro [N-]=[N+]=NCC(=O)OCc1ccccc1 108412480 FFHGCXRBGUYALU-UHFFFAOYSA-N 191.190 2.040 10 40 AECB C[C@H](N=[N+]=[N-])C(=O)Nc1ccccc1 100460150 CLNBDOKUHFUJCG-ZETCQYMHSA-N 190.206 2.324 10 40 AECB in-vitro COc1ccccc1C(=O)CN=[N+]=[N-] 59130097 LYBQLVHZDNTIIM-UHFFFAOYSA-N 191.190 2.188 10 40 AECB Nc1ccc(OCC2CCC2)cc1 72210059 ZGCBYAZYTMKOKA-UHFFFAOYSA-N 177.247 2.448 10 40 AECB [N-]=[N+]=NC[C@@H]1Cc2ccccc2O1 85537667 RBBRJXGGOZOOOH-QMMMGPOBSA-N 175.191 2.300 10 40 AECB [N-]=[N+]=NCc1ccc(C(=O)O)cc1 72333117 QWRURNUFBGDSDL-UHFFFAOYSA-N 177.163 2.195 10 40 AECB CN(C)/N=N/c1ccc([N+](=O)[O-])cc1 100257683 KUUFZOFMKVIAAW-MDZDMXLPSA-N 194.194 2.155 10 40 AECB C[C@@H](CCO)Sc1nccs1 85144152 SLOFHKICUUXSDO-LURJTMIESA-N 189.305 2.006 10 40 AECB CC(=O)/N=N/c1ccccc1 39200520 BKOUDBWPLMDAPA-MDZDMXLPSA-N 148.165 2.317 10 40 AECB in-vitro C[C@H]1CCNc2ccccc2N1 32142112 MLRIWPUOMFICTR-QMMMGPOBSA-N 162.236 2.303 10 40 AECB in-vitro [N-]=[N+]=NCC1CCCC1 48760380 IFBZCEXADKNJSV-UHFFFAOYSA-N 125.175 2.487 10 40 AECB in-vitro c1c[nH]c(/N=N/c2nccs2)n1 5387779 NPTZFMUFTOKRKJ-ZHACJKMWSA-N 179.208 2.282 10 40 AECB C[C@H](O)c1ccc(/N=N\N(C)C)cc1 104243299 BGNZQQLEBRHZQB-WYNUBKAASA-N 193.250 2.300 10 40 AECB CC(=O)C(=O)Cc1ccc(Cl)cc1 106873916 GPSSOIKBWSJKDU-UHFFFAOYSA-N 196.633 2.041 10 40 AECB COc1cccc(C(C)=S)c1 228963491 FQWYKRLFXYCIID-UHFFFAOYSA-N 166.245 2.433 10 40 AECB CC(C)(C)c1cccc(O)c1O 5439895 JIGUICYYOYEXFS-UHFFFAOYSA-N 166.220 2.395 10 40 AECB Nc1ccc(NCc2ccccn2)cc1 34939612 CGHHNVFGMJCVOU-UHFFFAOYSA-N 199.257 2.276 10 40 AECB CC(C)C1C(=O)c2ccccc2C1=O 101463292 HHKUMLHELDDMIR-UHFFFAOYSA-N 188.226 2.338 10 40 AECB C[C@H](N)c1cc(Cl)ccc1O 24863137 IHDFZQZUBQSKDM-YFKPBYRVSA-N 171.627 2.065 10 40 AECB COc1ccc(C=S)cc1 330169 PSCGHQRKTJYCJO-UHFFFAOYSA-N 152.218 2.043 10 40 AECB C/N=N/Nc1ccccc1 17837766 MPEZFYGMDYORDA-UHFFFAOYSA-N 135.170 2.096 10 40 AECB Nc1ccc(COCC(F)F)cc1 37755390 QZVGALBGOHTYRC-UHFFFAOYSA-N 187.189 2.051 10 40 AECB CSCc1ccc(N)cc1 1729092 VIZLWRXSTIBCDD-UHFFFAOYSA-N 153.250 2.132 10 40 AECB in-vitro N=C1C(=O)C23CC=CCC12CC=CC3 104153855 AKWXQEJBEGGZOQ-UHFFFAOYSA-N 187.242 2.262 10 40 AECB COc1ccc(N(C)C2CC2)cc1 113514436 JYADEGVSEQAABB-UHFFFAOYSA-N 177.247 2.294 10 40 AECB C[C@@H](N)c1cc(Cl)ccc1O 24863133 IHDFZQZUBQSKDM-RXMQYKEDSA-N 171.627 2.065 10 40 AECB CC(=S)Cc1ccncc1 145464669 SDBSFRZVDKBSCB-UHFFFAOYSA-N 151.234 2.014 10 40 AECB Cc1nc2cc(O)c(O)cc2s1 162698 SCVRMYXQAOKGMU-UHFFFAOYSA-N 181.216 2.016 10 40 AECB CC[n+]1ccccc1/C=C/c1cc[nH]c1 4656157 HDPRKTARSDWOPC-UHFFFAOYSA-O 199.277 2.493 10 40 AECB COCCCCOc1ccc(N)cc1 8702445 XUWNDKGLEYIJSD-UHFFFAOYSA-N 195.262 2.074 10 40 AECB CCCC1=[N+](C)CCn2c(C)ccc21 249630 NUDBDBGQNBIJQC-UHFFFAOYSA-N 191.298 2.042 10 40 AECB S=C1CCCCC1 33965987 KEMACKQQVVYFDT-UHFFFAOYSA-N 114.213 2.320 10 40 AECB [N-]=[N+]=NCCCCCCCO 59686230 MMZFWZFKVCDRSX-UHFFFAOYSA-N 157.217 2.240 10 40 AECB CN(C)/N=N\c1cccc([N+](=O)[O-])c1 17354239 JKJVFVAYXDTCRD-KTKRTIGZSA-N 194.194 2.155 10 40 AECB C[C@H]1C[C@@H]1COc1ccc(N)cc1 85391684 RIFFRIFMJKBZDW-DTWKUNHWSA-N 177.247 2.304 10 40 AECB Cc1ccc(C)n1-c1ccon1 2725742 DPMDYFKFWQGNBS-UHFFFAOYSA-N 162.192 2.082 10 40 AECB COc1cc(OC)cc(C(C)=S)c1 228968159 SIKUGVCPDLWQHN-UHFFFAOYSA-N 196.271 2.442 10 40 AECB CCOC1=CC(=S)CCC1 39119317 IZBLDURMOXQHOA-UHFFFAOYSA-N 156.250 2.461 10 40 AECB [N-]=[N+]=NCC1CCC1 83839714 JSTSIOABNCURKW-UHFFFAOYSA-N 111.148 2.097 10 40 AECB [N-]=[N+]=NC[C@H](O)c1ccccc1F 215851252 IOBVVBJHAITICL-QMMMGPOBSA-N 181.170 2.169 10 40 AECB C[C@@H](NCc1ccccc1O)C1CC1 35733371 VDDXGBZNADLHEX-SECBINFHSA-N 191.274 2.280 10 40 AECB Nc1ccc(Oc2ccccn2)cc1 32138471 RTGVTQOURHFJEO-UHFFFAOYSA-N 186.214 2.456 10 40 AECB in-vitro CN(C)/N=N/c1ccc(N(C)C)cc1 17173246 LTAAPSYXIVWYBF-VAWYXSNFSA-N 192.266 2.313 10 40 AECB Nc1ccc(Cn2cccc2)cc1 37666373 ILMNNLNRNDQVLX-UHFFFAOYSA-N 172.231 2.119 10 40 AECB CN(C)/N=N\c1ccc([N+](=O)[O-])cc1 17162431 KUUFZOFMKVIAAW-KTKRTIGZSA-N 194.194 2.155 10 40 AECB COc1ccc(C=S)c(C)c1 330232 SSLZHBICMUJODA-UHFFFAOYSA-N 166.245 2.351 10 40 AECB CCOC(=O)C(=CO)c1ccccc1 1857793020 ZQCUSIHDKTWLTA-UHFFFAOYSA-N 192.214 2.149 10 40 AECB O=Cc1sc2ccccc2c1O 6117589 FKDSQVIMAMXYDT-UHFFFAOYSA-N 178.212 2.419 10 40 AECB O[C@H]1C(=S)C=Cc2ccccc21 100017698 KRRJCAZCWGJSSV-SNVBAGLBSA-N 176.240 2.117 10 40 AECB [N-]=[N+]=NCCCCCCC(=O)O 107569024 BUFLEAPQHWPYTO-UHFFFAOYSA-N 171.200 2.332 10 40 AECB in-vitro CC1=C/C(=C\c2ccc(C)o2)C(=O)O1 12341697 VULWACYUPOTVEH-RMKNXTFCSA-N 190.198 2.432 10 40 AECB COc1ccc(/N=N\N(C)C)cc1 100350065 QPTMKAGSZAYAPZ-KHPPLWFESA-N 179.223 2.256 10 40 AECB CN(C)c1ccc(/N=N\C#N)cc1 104182916 VSEQTKCUALVEDY-QXMHVHEDSA-N 174.207 2.317 10 40 AECB [N-]=[N+]=NC[C@H]1Cc2ccccc2O1 85537666 RBBRJXGGOZOOOH-MRVPVSSYSA-N 175.191 2.300 10 40 AECB CC(=O)c1cccc(/N=N/N(C)C)c1 18126617 VMYRCZKULMBPJA-VAWYXSNFSA-N 191.234 2.450 10 40 AECB CCN(CC)c1ccc(CN)cc1F 20469565 DJZWDGCOUKUDBY-UHFFFAOYSA-N 196.269 2.131 10 40 AECB in-vitro CC(C)OCc1ccc(N)cc1 19264087 SHASIYNCTOUWST-UHFFFAOYSA-N 165.236 2.194 10 40 AECB Nc1ccc2c(ccn2CCF)c1 87775419 HVMRGBPGQUDFHZ-UHFFFAOYSA-N 178.210 2.193 10 40 AECB [N-]=[N+]=NCCCCN=[N+]=[N-] 34108639 AZWIJYAGFOFYIL-UHFFFAOYSA-N 140.150 2.387 10 40 AECB in-vitro [N-]=[N+]=NC[C@H]1Cc2cc(F)ccc2O1 85538367 IQFHVLOOLCZINN-MRVPVSSYSA-N 193.181 2.440 10 40 AECB [N-]=[N+]=NCC(=O)c1cccs1 108412596 UGAUPGUFBIXUBO-UHFFFAOYSA-N 167.193 2.241 10 40 AECB O=C(Nc1ccccc1)/C(Cl)=C/O 104168124 SQZZOYVRUYWCKF-VURMDHGXSA-N 197.621 2.263 10 40 AECB CC1CCC(O)(CN=[N+]=[N-])CC1 217585062 JWQWHWFNCYMSGY-UHFFFAOYSA-N 169.228 2.238 10 40 AECB CCC(=S)c1cccnc1 228976489 VTFNUBGLRSFUCF-UHFFFAOYSA-N 151.234 2.210 10 40 AECB c1cc2c(cc1N1CCCC1)CCN2 5505 LVYUIPFTJKUOGE-UHFFFAOYSA-N 188.274 2.255 10 40 AECB Nc1nc(-c2ccsc2)cs1 34111707 SBOMEHIUYMFKNH-UHFFFAOYSA-N 182.273 2.454 10 40 AECB [N-]=[N+]=N[C@H](C(=O)O)c1ccccc1 104382893 XUICXMXDTICQOZ-ZETCQYMHSA-N 177.163 2.123 10 40 AECB Nc1ccc(Cc2nccs2)cc1 19779317 HBEWMVWHGGDESW-UHFFFAOYSA-N 190.271 2.316 10 40 AECB [N-]=[N+]=NCCN1CCCCCC1 42415753 IHWCQVNBNDLEOL-UHFFFAOYSA-N 168.244 2.173 10 40 AECB CCOC(=O)/N=N/C(C)(C)C 18102744 AOIWWESGWZVJHS-CMDGGOBGSA-N 158.201 2.394 10 40 AECB CCCC1=[N+](CC)CCn2cccc21 499181 NIGXJTKYPGKRKZ-UHFFFAOYSA-N 191.298 2.123 10 40 AECB C[C@@H]1CCC[C@](O)(CN=[N+]=[N-])C1 203442001 HHQDKSPFOOEIID-HTQZYQBOSA-N 169.228 2.238 10 40 AECB [N-]=[N+]=NC[C@@H]1Cc2cccc(F)c2O1 218735607 YPHYNOXBAPPBQW-ZETCQYMHSA-N 193.181 2.440 10 40 AECB CSC(=S)NCc1ccccc1 2033962 JUTAFHRHNRXJPU-UHFFFAOYSA-N 197.328 2.424 10 40 AECB C[C@@H]1CCC[C@@](O)(CN=[N+]=[N-])C1 203442013 HHQDKSPFOOEIID-SFYZADRCSA-N 169.228 2.238 10 40 AECB CCN(CC)c1ccc(CNC)cc1 3888915 YNVPIIUJOMQLPO-UHFFFAOYSA-N 192.306 2.252 10 40 AECB O=C1c2ccccc2C(=O)c2occc21 5934736 QMKMOPXRLXYBLI-UHFFFAOYSA-N 198.177 2.055 10 40 AECB O=C(O)c1sc2ccccc2c1O 31352066 VBHYTUXWVBNUBL-UHFFFAOYSA-N 194.211 2.305 10 40 AECB Cc1ccc(CN)n1-c1ccccc1 82887861 ZRFXCEVHNVRVQI-UHFFFAOYSA-N 186.258 2.244 10 40 AECB CCCNCc1ccc(N(C)C)cc1 6869109 BJMFUJRZOQGYSF-UHFFFAOYSA-N 192.306 2.252 10 40 AECB CCc1nccn1-c1ccc(N)cc1 20351830 HCOWOSINIWWAAE-UHFFFAOYSA-N 187.246 2.017 10 40 AECB CC(C)(C)C(=O)C(=O)C(C)(C)C 1648366 HYUPEESAUWXGDW-UHFFFAOYSA-N 170.252 2.217 10 40 AECB C[C@@H]1C[C@H]1COc1ccc(N)cc1 85391686 RIFFRIFMJKBZDW-BDAKNGLRSA-N 177.247 2.304 10 40 AECB CC(=S)c1ccc2c(c1)OCO2 228949459 SDXADUTUNRUGEG-UHFFFAOYSA-N 180.228 2.153 10 40 AECB CC(=O)c1ccc(/N=N\N(C)O)cc1 104247446 KFPTYVNRQSUARZ-KHPPLWFESA-N 193.206 2.209 10 40 AECB CN(C)N=Nc1cccc([N+](=O)[O-])c1 254736397 JKJVFVAYXDTCRD-UHFFFAOYSA-N 194.194 2.155 10 40 AECB Cc1cc(C)c(O)c(CN(C)C)c1 1641638 BRGAQKOCAMGRJT-UHFFFAOYSA-N 179.263 2.071 10 40 AECB CC(=O)c1ccc(/N=N/N(C)C)cc1 16979788 ZBVFWULSOYHNON-VAWYXSNFSA-N 191.234 2.450 10 40 AECB CC(=S)c1ccc(Cl)nc1 77024615 PPTNQWFGCLDNOQ-UHFFFAOYSA-N 171.652 2.473 10 40 AECB [N-]=[N+]=NC[C@H](O)c1ccc(F)cc1 75456704 UXUMHJVJTPERCC-QMMMGPOBSA-N 181.170 2.169 10 40 AECB in-vitro CN(C)/N=N/c1cccc([N+](=O)[O-])c1 100052887 JKJVFVAYXDTCRD-MDZDMXLPSA-N 194.194 2.155 10 40 AECB in-vitro CCN(CC)/N=N\c1cccnc1 100191377 MCAIXMIIMYVJOQ-QXMHVHEDSA-N 178.239 2.422 10 40 AECB [N-]=[N+]=NC[C@H](O)c1cccc(F)c1 215856368 PBQNTXNLTTYYEL-QMMMGPOBSA-N 181.170 2.169 10 40 AECB CCOC(=O)/C(=C\O)c1ccccc1 100097752 ZQCUSIHDKTWLTA-NTMALXAHSA-N 192.214 2.149 10 40 AECB CC(=O)c1ccc(/N=N/N(C)O)cc1 17143009 KFPTYVNRQSUARZ-ZHACJKMWSA-N 193.206 2.209 10 40 AECB CC(=S)CC(F)(F)F 165859486 VPRGMSHUFQTGPH-UHFFFAOYSA-N 142.145 2.329 10 40 AECB O[C@@H]1C(=S)C=Cc2ccccc21 34588364 KRRJCAZCWGJSSV-JTQLQIEISA-N 176.240 2.117 10 40 AECB CCCC(=O)c1ccc(O)c(O)c1 2018019 NLERVTXJOGYIKC-UHFFFAOYSA-N 180.203 2.081 10 40 AECB in-vitro C[C@H](NCc1ccccc1O)C1CC1 35733370 VDDXGBZNADLHEX-VIFPVBQESA-N 191.274 2.280 10 40 AECB CCOC(=O)N=[N+]([O-])c1ccccc1 104193437 PXLUEWJRYWSFLE-UHFFFAOYSA-N 194.190 2.437 10 40 AECB [N-]=[N+]=NC[C@@H](O)c1cccc(F)c1 215853359 PBQNTXNLTTYYEL-MRVPVSSYSA-N 181.170 2.169 10 40 AECB CSC(=S)NCc1ccco1 36644062 DIWADWCUTPPHLY-UHFFFAOYSA-N 187.289 2.017 10 40 AECB [N-]=[N+]=NC[C@H](O)c1cccs1 75456884 ZRFYBTRVIPCVHV-YFKPBYRVSA-N 169.209 2.092 10 40 AECB [N-]=[N+]=NCCCN1CCCCC1 16123805 COOBGDQALSJAEW-UHFFFAOYSA-N 168.244 2.173 10 40 AECB Nc1ccc(OCCCCF)cc1 96509175 YDJXNBNXZDMJKV-UHFFFAOYSA-N 183.226 2.397 10 40 AECB [N-]=[N+]=NCC(=O)c1ccccc1 107339232 WRDIOBBSDOAUDU-UHFFFAOYSA-N 161.164 2.180 10 40 AECB [N-]=[N+]=NCC(=O)c1ccccc1F 107339240 PUVXRICGFWGJBH-UHFFFAOYSA-N 179.154 2.319 10 40 AECB CCOC(CCN=[N+]=[N-])OCC 87567885 NCYNWONTQGXKTP-UHFFFAOYSA-N 173.216 2.086 10 40 AECB C/N=N/c1ccccc1 33986070 SHHIUWFOBYRJAM-CMDGGOBGSA-N 120.155 2.400 10 40 AECB CC(C)c1ccc(O)c(O)c1 1691297 WYVMDJWLFVQZAL-UHFFFAOYSA-N 152.193 2.221 10 40 AECB in-vitro Cc1cc(Cl)cc(CN(C)C)c1O 4962076 JEUQZLJVJCKHJK-UHFFFAOYSA-N 199.681 2.416 10 40 AECB in-vitro CC[C@@H](C)NCc1ccccc1O 19881983 ONQMUHBNFZZQBC-SECBINFHSA-N 179.263 2.280 10 40 AECB CN(C)/N=N/c1ccccc1[N+](=O)[O-] 18067787 FUQCPAOOIOUZKI-MDZDMXLPSA-N 194.194 2.155 10 40 AECB CCCCC(=O)c1ccc(O)c(O)c1 21994198 WYIDMUXMURUPTQ-UHFFFAOYSA-N 194.230 2.471 10 40 AECB [N-]=[N+]=NC[C@H]1Cc2cccc(F)c2O1 218735548 YPHYNOXBAPPBQW-SSDOTTSWSA-N 193.181 2.440 10 40 AECB Cc1cc(O)c([C@@H](C)N)cc1Cl 71454590 HXYBINAGSWQQAH-ZCFIWIBFSA-N 185.654 2.374 10 40 AECB CCCCc1ccc(O)c(O)c1 1533190 LAVPWYRENKSWJM-UHFFFAOYSA-N 166.220 2.440 10 40 AECB in-vitro CC[C@H](C)NCc1ccccc1O 19881985 ONQMUHBNFZZQBC-VIFPVBQESA-N 179.263 2.280 10 40 AECB [N-]=[N+]=NCCOc1ccccc1 42390576 IBOCSNKEABMQOK-UHFFFAOYSA-N 163.180 2.376 10 40 AECB CCC1(C)C(=O)c2ccccc2C1=O 404981 GMABAYKYOVAXTD-UHFFFAOYSA-N 188.226 2.482 10 40 AECB CCCc1ccc(O)c([C@H](C)N)c1 95770301 OXUIIKRNYCXVJQ-QMMMGPOBSA-N 179.263 2.364 10 40 AECB CN(C)/N=N\c1ccccc1 104038518 LLROQAGEAVDYFP-KTKRTIGZSA-N 149.197 2.247 10 40 AECB CN(C)/N=N/c1ccc2[nH]cnc2c1 13686513 JIWVDIFFDXRHMX-OUKQBFOZSA-N 189.222 2.123 10 40 AECB CCCCN=[N+]=[N-] 5352785 QZOJRSAENHTURL-UHFFFAOYSA-N 99.137 2.097 10 40 AECB [N-]=[N+]=NCc1ccc([N+](=O)[O-])cc1 20232286 CBJPXFJWGZHREB-UHFFFAOYSA-N 178.151 2.405 10 40 AECB in-vitro CC1=C/C(=C/c2ccco2)C(=O)O1 81525 XCVQQBHDOYUYDL-VURMDHGXSA-N 176.171 2.124 10 40 AECB [N-]=[N+]=NCc1cccc(C(=O)O)c1 75411529 YHRRDHYXBMYXQF-UHFFFAOYSA-N 177.163 2.195 10 40 AECB CC[C@H](C)C(=O)Nc1ccc(N)cc1 8703419 YPBKYGMPABIGIT-QMMMGPOBSA-N 192.262 2.253 10 40 AECB COc1ccc2c(c1)C(=S)CC2 228968956 OBZJVXRJUNNURS-UHFFFAOYSA-N 178.256 2.359 10 40 AECB CC1=C/C(=C\c2ccco2)C(=O)O1 4712214 XCVQQBHDOYUYDL-SOFGYWHQSA-N 176.171 2.124 10 40 AECB C[C@H](N)c1ccc(N2CCCC2)cc1 2538847 OCZYPQZGADEYRH-JTQLQIEISA-N 190.290 2.307 10 40 AECB CC(C)(C)/[N+]([O-])=[N+](\[O-])C(C)(C)C 1579032 QQRGPQCRNDOEIJ-MDZDMXLPSA-N 174.244 2.056 10 40 AECB Nc1ccc(NC(=O)C2CCC2)cc1 21956350 QEPMBVBWNPHZQY-UHFFFAOYSA-N 190.246 2.007 10 40 AECB [N-]=[N+]=NCC(=O)Nc1ccc(F)cc1 100021911 KAFZJRQNDLNGIG-UHFFFAOYSA-N 194.169 2.075 10 40 AECB CCc1ccc(O)c(CN(C)C)c1 2002581 FSBZQLGCTYKSMP-UHFFFAOYSA-N 179.263 2.016 10 40 AECB in-vitro CCn1ccc2cc(N)ccc21 36949946 IUYBQQPHRWZTTB-UHFFFAOYSA-N 160.220 2.243 10 40 AECB in-vitro C[C@H]1CCCC1=S 201450135 VEGIFUPYUFYOIO-YFKPBYRVSA-N 114.213 2.176 10 40 AECB C[C@@H](O)c1ccc(/N=N/N(C)C)cc1 17142616 BGNZQQLEBRHZQB-MDBUJETNSA-N 193.250 2.300 10 40 AECB CCCCCN=[N+]=[N-] 5820684 YJHBJNGBMWHOFD-UHFFFAOYSA-N 113.164 2.487 10 40 AECB CC(=O)c1cccc(/N=N\N(C)C)c1 104182337 VMYRCZKULMBPJA-QXMHVHEDSA-N 191.234 2.450 10 40 AECB CN(C)/C=C/C(=S)c1ccccc1 135886026 PKTQRUZTRBYBPI-CMDGGOBGSA-N 191.299 2.480 10 40 AECB C[C@H]1CCC[C@@](O)(CN=[N+]=[N-])C1 203442016 HHQDKSPFOOEIID-YUMQZZPRSA-N 169.228 2.238 10 40 AECB C[C@@H]1C[C@@H]1COc1ccc(N)cc1 85391682 RIFFRIFMJKBZDW-RKDXNWHRSA-N 177.247 2.304 10 40 AECB CNC1=CC(=S)CC(C)(C)C1 139344812 AIRNYBPNMQZEPB-UHFFFAOYSA-N 169.293 2.280 10 40 AECB Cc1csc(C)c1O 2546111 HQAKWHSNHXGQPA-UHFFFAOYSA-N 128.196 2.071 10 40 AECB O=C1CCCCc2cc(O)c(O)cc21 5081633 JKKGBPVRHOSPHG-UHFFFAOYSA-N 192.214 2.007 10 40 AECB Nc1ccc(Cc2cccnc2)cc1 8764113 XYZKXQHSXCNURY-UHFFFAOYSA-N 184.242 2.255 10 40 AECB in-vitro Cc1cc(O)c(C[N+](C)(C)C)cc1C 65336760 PFWAOLXVFXWRSS-UHFFFAOYSA-O 194.298 2.215 10 40 AECB CSCCc1ccc(N)cc1 38063621 UZSOOSNDONDRKM-UHFFFAOYSA-N 167.277 2.174 10 40 AECB in-vitro Nc1ccc(OCCCF)cc1 39333867 ROFDNAMKBKZAQZ-UHFFFAOYSA-N 169.199 2.007 10 40 AECB O/N=[N+]1\CCCc2ccccc21 5045448 FAWGKYZUQAMFJR-UHFFFAOYSA-O 163.200 2.118 10 40 AECB Cc1cc(O)c([C@H](C)N)cc1Cl 71454591 HXYBINAGSWQQAH-LURJTMIESA-N 185.654 2.374 10 40 AECB CCN(CC)/N=N/c1cccnc1 1722409 MCAIXMIIMYVJOQ-VAWYXSNFSA-N 178.239 2.422 10 40 AECB CCCc1cccc(O)c1O 2504 GOZVFLWHGAXTPA-UHFFFAOYSA-N 152.193 2.050 10 40 AECB CC(=S)c1cncc(Cl)c1 77024620 AKUPFQNTDIJUMG-UHFFFAOYSA-N 171.652 2.473 10 40 AECB CCCc1ccc(O)c([C@@H](C)N)c1 95781538 OXUIIKRNYCXVJQ-MRVPVSSYSA-N 179.263 2.364 10 40 AECB Cc1ccc(NC(=O)CN=[N+]=[N-])cc1 100021948 CCDGBERUXHSSKZ-UHFFFAOYSA-N 190.206 2.244 10 40 AECB in-vitro CCN(CC)c1ccc(OC)cc1N 57367211 OQVTYTPRPQPLML-UHFFFAOYSA-N 194.278 2.124 10 40 AECB CS(C)=CC(=O)Cc1ccccc1 71405338 CIFKSVLIQXXGEM-UHFFFAOYSA-N 194.299 2.129 10 40 AECB CCOC(=O)CCCCCN=[N+]=[N-] 39217098 ONUGSWFFTHJOQF-UHFFFAOYSA-N 185.227 2.420 10 40 AECB CCN(CC)Cc1ccccc1O 2037483 IGXXOUGMPVOZFH-UHFFFAOYSA-N 179.263 2.234 10 40 AECB COc1cccc2c1CCC2=S 228960774 LSQIIAWWWQWBJU-UHFFFAOYSA-N 178.256 2.359 10 40 AECB COc1ccc(N2CCSC2)cc1 83009 XYYKDPNJRYEMFK-UHFFFAOYSA-N 195.287 2.206 10 40 AECB C[C@@H](N)c1ccc(N2CCCC2)cc1 12345318 OCZYPQZGADEYRH-SNVBAGLBSA-N 190.290 2.307 10 40 AECB Cc1ccccc1NC(=O)CN=[N+]=[N-] 100021882 UUCMTJUHMSZPRC-UHFFFAOYSA-N 190.206 2.244 10 40 AECB CN(C)/N=N\c1ccc(N(C)C)cc1 104263175 LTAAPSYXIVWYBF-QXMHVHEDSA-N 192.266 2.313 10 40 AECB [N-]=[N+]=NC1CCCC1 4748490 SSJIACUDWJVGLB-UHFFFAOYSA-N 111.148 2.239 10 40 AECB O=C(Nc1ccccc1)/C(Cl)=C\O 104168118 SQZZOYVRUYWCKF-SOFGYWHQSA-N 197.621 2.263 10 40 AECB C[C@H](O)c1ccc(/N=N/N(C)C)cc1 12433126 BGNZQQLEBRHZQB-BVKVCPRXSA-N 193.250 2.300 10 40 AECB C[C@@H]1CCNc2ccccc2N1 32142109 MLRIWPUOMFICTR-MRVPVSSYSA-N 162.236 2.303 10 40 AECB in-vitro CC(=O)C(=O)c1ccc(C)cc1Cl 409199016 GSSLCPAOQADYOE-UHFFFAOYSA-N 196.633 2.420 10 40 AECB CSCCCCN=[N+]=[N-] 5662644 NCNNFFKLXFOXMQ-UHFFFAOYSA-N 145.231 2.440 10 40 AECB in-vitro CC(=S)C1=CCCS1 228950641 AVIRSSOZGKFBLC-UHFFFAOYSA-N 144.264 2.397 10 40 AECB CCCOCCOc1ccc(N)cc1 8703271 FBQMMETVMOOPQO-UHFFFAOYSA-N 195.262 2.074 10 40 AECB Nc1ccc(CCc2cccnc2)cc1 19735547 CUNYWCUFPNSXSD-UHFFFAOYSA-N 198.269 2.449 10 40 AECB in-vitro CC[C@@H](C)C(=O)Nc1ccc(N)cc1 8703418 YPBKYGMPABIGIT-MRVPVSSYSA-N 192.262 2.253 10 40 AECB CN(C)/N=N\c1ccccc1[N+](=O)[O-] 104127141 FUQCPAOOIOUZKI-KTKRTIGZSA-N 194.194 2.155 10 40 AECB [N-]=[N+]=N[C@@H](C(=O)O)c1ccccc1 104371857 XUICXMXDTICQOZ-SSDOTTSWSA-N 177.163 2.123 10 40 AECB CCCCc1ccc(O)c(O)c1O 1676259 GQXLTCORASWCDH-UHFFFAOYSA-N 182.219 2.146 10 40 AECB CC(=O)CSc1ncc(C)s1 20281789 IZCNJXULUHHSAR-UHFFFAOYSA-N 187.289 2.133 10 40 AECB in-vitro CC(C)CNCc1ccccc1O 19882994 JOCNIZRVUCZKHD-UHFFFAOYSA-N 179.263 2.138 10 40 AECB [N-]=[N+]=NCC(=O)c1ccc(F)c(F)c1 104100611 UXCAHXMHLNNKMW-UHFFFAOYSA-N 197.144 2.458 10 40 AECB CC(=O)c1ccc(/N=N\N(C)C)cc1 104139371 ZBVFWULSOYHNON-QXMHVHEDSA-N 191.234 2.450 10 40 AECB CC(C)c1ccc(O)c([C@H](C)NN)c1 104560112 GRWPIRBULWCWTF-QMMMGPOBSA-N 194.278 2.040 10 40 AECB Cc1ccc(CO)n1-c1ccccc1 223746952 VWKGPQDKKNHQOH-UHFFFAOYSA-N 187.242 2.278 10 40 AECB S=C(C1CC1)C1CC1 32297271 KFENTQGFOBLHNN-UHFFFAOYSA-N 126.224 2.176 10 40 AECB Nc1nonc1/N=N/c1ccccc1 3895449 HTPULZTXSBTWIU-ZHACJKMWSA-N 189.178 2.067 10 40 AECB CN(C)/N=N/c1ccccc1 16891895 LLROQAGEAVDYFP-MDZDMXLPSA-N 149.197 2.247 10 40 AECB in-vitro CNC(=O)/N=N\c1ccccc1 104224953 ZJZQADFBEOJBOZ-KHPPLWFESA-N 163.180 2.110 10 40 AECB Nc1ccc(Nc2ccccn2)cc1 19432531 GIGDUYPRRWGWIC-UHFFFAOYSA-N 185.230 2.407 10 40 AECB in-vitro Nc1ccc(OC2CCC2)cc1 50519006 UVCRFFUWMKDYBO-UHFFFAOYSA-N 163.220 2.200 10 40 AECB C[C@H]1CC(=O)c2ccccc2C1=O 100072829 VPWMMLBIETXMJW-ZETCQYMHSA-N 174.199 2.092 10 40 AECB CC(=S)c1ccc2c(c1)CCO2 228965325 IVWAFDHCBBSJDX-UHFFFAOYSA-N 178.256 2.359 10 40 AECB C[C@@H]1CC(=O)c2ccccc2C1=O 100072828 VPWMMLBIETXMJW-SSDOTTSWSA-N 174.199 2.092 10 40 AECB CC1CNc2ccccc2NC1 71378526 BGDQHQHPELLNKQ-UHFFFAOYSA-N 162.236 2.160 10 40 AECB in-vitro Cc1ncn(-c2ccc(N)cc2)c1C 51925456 FHTLMLJMAPKUTM-UHFFFAOYSA-N 187.246 2.071 10 40 AECB in-vitro CCOC(=O)/N=N\C(C)(C)C 104391050 AOIWWESGWZVJHS-HJWRWDBZSA-N 158.201 2.394 10 40 AECB CC(C)CCN=[N+]=[N-] 38886715 OSYOXHTVSHZPRO-UHFFFAOYSA-N 113.164 2.343 10 40 AECB CCN(CC)CCc1ccc(N)cc1 11570431 IMMDNRXGZICMBC-UHFFFAOYSA-N 192.306 2.153 10 40 AECB in-vitro CN(C)c1ccc(/C=C\[N+](=O)[O-])cc1 4676171 RIXCESCQOUSSJX-FPLPWBNLSA-N 192.218 2.000 10 40 AECB Cc1cc(Cl)cc(O)c1O 901779 DEMKYMVOIBWYAM-UHFFFAOYSA-N 158.584 2.060 10 40 AECB in-vitro C[C@H](CCO)Sc1nccs1 85144153 SLOFHKICUUXSDO-ZCFIWIBFSA-N 189.305 2.006 10 40 AECB C[C@@H](O)c1ccc(/N=N\N(C)C)cc1 104243304 BGNZQQLEBRHZQB-RWKJSZNZSA-N 193.250 2.300 10 40 AECB [N-]=[N+]=NC[C@H](O)c1ccccc1 4071993 MALKRPRQNKEVSK-QMMMGPOBSA-N 163.180 2.030 10 40 AECB in-vitro O=C1CC(=O)c2c(Cl)cccc21 105335660 BKCBGWAJWAOXMW-UHFFFAOYSA-N 180.590 2.109 10 40 AECB c1ccc(/N=N/N2CCOCC2)cc1 12403044 YEIJBNMGYCYMKI-VAWYXSNFSA-N 191.234 2.018 10 40 AECB Nc1ccc(Nc2ccncc2)cc1 15894715 BGFGRYYEROKAHI-UHFFFAOYSA-N 185.230 2.407 10 40 AECB COc1cccc(C(=O)CN=[N+]=[N-])c1 107339262 SHDXHQMKFOIWCS-UHFFFAOYSA-N 191.190 2.188 10 40 AECB c1ccc(/N=N\N2CCOCC2)cc1 100367003 YEIJBNMGYCYMKI-QXMHVHEDSA-N 191.234 2.018 10 40 AECB CC(C)(C)c1cc(O)c(O)c(O)c1 2527893 HCNISNCKPIVZDX-UHFFFAOYSA-N 182.219 2.101 10 40 AECB