smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features [N-]=[N+]=NCCC[C@H]1CCC(=O)CC1=O 100013475 GQYUHTIXSZXDBD-ZETCQYMHSA-N 195.222 2.015 10 50 AECA in-vitro NCc1c(O)ccc2ccccc12 1679777 KAGRCSIJBVBXLY-UHFFFAOYSA-N 173.215 2.004 10 50 AECA CCOC(=O)/C(=C/O)c1ccccc1 100097754 ZQCUSIHDKTWLTA-CSKARUKUSA-N 192.214 2.149 10 50 AECA C[C@H]1Nc2ccccc2N[C@@H]1C 1704430 JKMHQZSBOQTMRG-HTQZYQBOSA-N 162.236 2.301 10 50 AECA Oc1ccc(F)cc1CN1CCCC1 139746720 BFWQQJVWNSATTO-UHFFFAOYSA-N 195.237 2.127 10 50 AECA [N-]=[N+]=NCC(=O)c1cccc(F)c1 103648026 FINVHPDIWMTLSD-UHFFFAOYSA-N 179.154 2.319 10 50 AECA CC(=O)C(=O)c1ccc(Cl)cc1 1529044 HOZREFFNUJAHQP-UHFFFAOYSA-N 182.606 2.112 10 50 AECA in-vitro Nc1ccc(Cc2ccncc2)cc1 67652 WZXYYQHVDJMIFF-UHFFFAOYSA-N 184.242 2.255 10 50 AECA in-vitro Nc1ccc(N2CCCCC2)cc1 152886 TVOSOIXYPHKEAR-UHFFFAOYSA-N 176.263 2.259 10 50 AECA in-vitro CC(C)Cc1ccc(N)cc1 5138306 JSHQATXVCGCYJQ-UHFFFAOYSA-N 149.237 2.467 10 50 AECA in-vitro CC(C)CC(=O)c1ccc(O)c(O)c1 1691680 HREXKWZQGPMOCU-UHFFFAOYSA-N 194.230 2.327 10 50 AECA Oc1cccc(C(F)(F)F)c1O 3646511 QNQKVMUAFHMBTP-UHFFFAOYSA-N 178.109 2.117 10 50 AECA CC(=O)C(=O)c1cccc(Cl)c1 58520130 OXRBHYVHVKOEQX-UHFFFAOYSA-N 182.606 2.112 10 50 AECA in-vitro Nc1ccc(Cc2ccc(N)cc2)cc1 19014778 YBRVSVVVWCFQMG-UHFFFAOYSA-N 198.269 2.442 10 50 AECA biogenic,in-man CC(C)COc1ccc(N)cc1 5000139 NDHJFACYRWUMHT-UHFFFAOYSA-N 165.236 2.304 10 50 AECA in-vitro Cc1noc(C)c1CCN=[N+]=[N-] 6825014 WSDSSKQURSMOHF-UHFFFAOYSA-N 166.184 2.144 10 50 AECA in-vitro CCN1CCCc2cc(OC)ccc21 204761062 MRNKTNYEAZTWBE-UHFFFAOYSA-N 191.274 2.468 10 50 AECA CCC1=[N+](CC)CCn2c(C)ccc21 245886 LKKOEXZCCFITRV-UHFFFAOYSA-N 191.298 2.042 10 50 AECA CCN(CC)c1ccc(N)cc1 388427 QNGVNLMMEQUVQK-UHFFFAOYSA-N 164.252 2.115 10 50 AECA in-vitro CCCCOCCOCCN=[N+]=[N-] 238225653 AUIPHNJFSJAPAG-UHFFFAOYSA-N 187.243 2.130 10 50 AECA in-vitro [N-]=[N+]=NCCCC(=O)C(F)(F)F 2332989783 HIFWHZOAVNPSJV-UHFFFAOYSA-N 181.117 2.208 10 50 AECA Oc1ccccc1CN1CCCCC1 171779 FTKQHXNOTYHHLE-UHFFFAOYSA-N 191.274 2.378 10 50 AECA in-vitro O=[N+]([O-])c1ccc(/N=N/O)cc1 8656046 HQGVXHBMWFDENZ-UHFFFAOYSA-N 167.124 2.068 10 50 AECA Nc1ccc(OCC2CC2)cc1 12395350 ZMFSEJXMKUQZMY-UHFFFAOYSA-N 163.220 2.058 10 50 AECA in-vitro [N-]=[N+]=NC[C@H]1COc2cscc2O1 143088244 LJLIOLFSNKQFRG-YFKPBYRVSA-N 197.219 2.198 10 50 AECA in-vitro Cc1ccc(C)n1-c1ncccc1O 92907 HHDMLMOSQQBISY-UHFFFAOYSA-N 188.230 2.195 10 50 AECA in-vitro CC[C@@H]1CCCCN1C(=O)CN=[N+]=[N-] 104702272 DYFXOLGWEBQHRJ-MRVPVSSYSA-N 196.254 2.088 10 50 AECA Nc1ccc(OC(F)(F)F)cc1 81472 XUJFOSLZQITUOI-UHFFFAOYSA-N 177.125 2.167 10 50 AECA in-vitro CC(C)(C)c1ccc(O)c(O)c1 388150 XESZUVZBAMCAEJ-UHFFFAOYSA-N 166.220 2.395 10 50 AECA in-vitro CCCC(=O)Nc1ccc(N)cc1 123129 LFXCELCZRVHGIJ-UHFFFAOYSA-N 178.235 2.007 10 50 AECA in-vitro C[C@H](N=[N+]=[N-])n1nnc2ccccc21 5371877 VYERLAVEQFCLRW-ZCFIWIBFSA-N 188.194 2.260 10 50 AECA Nc1ccc(OCc2ccco2)cc1 2538741 FLVOTBDSASKFPT-UHFFFAOYSA-N 189.214 2.441 10 50 AECA in-vitro Nc1ccc(CC(F)(F)F)cc1 2540430 DALKOEVEKVKJQX-UHFFFAOYSA-N 175.153 2.374 10 50 AECA in-vitro CC(C)c1cccc(O)c1O 895453 XLZHGKDRKSKCAU-UHFFFAOYSA-N 152.193 2.221 10 50 AECA in-vitro Cc1cc(-n2c(C)ccc2C)no1 140872 TYORYTQOHKTVOQ-UHFFFAOYSA-N 176.219 2.391 10 50 AECA CN(C)c1ccc([C@H]2CCCN2)cc1 2534011 DWLOCNSUEBLJCR-GFCCVEGCSA-N 190.290 2.177 10 50 AECA in-vitro [N-]=[N+]=NC1CCSCC1 390823262 XFFXAOGZXDWJLG-UHFFFAOYSA-N 143.215 2.192 10 50 AECA Nc1ccc(Oc2ccncc2)cc1 8764190 IHAFMSZIVGDZTC-UHFFFAOYSA-N 186.214 2.456 10 50 AECA in-vitro C=Cc1ccc(N(C)C)cc1 1666794 GQWAOUOHRMHSHL-UHFFFAOYSA-N 147.221 2.396 10 50 AECA in-vitro N=Nc1ccccc1 6096803 RZGQJANKGMICOP-UHFFFAOYSA-N 106.128 2.349 10 50 AECA CC(C)(C)c1ccc(O)c(CN)c1 29220007 PJASVRRDDNCQFM-UHFFFAOYSA-N 179.263 2.148 10 50 AECA Oc1cc(Cl)cc(Cl)c1O 404074 XSXYVLIPQMXCBV-UHFFFAOYSA-N 179.002 2.405 10 50 AECA in-vitro CC(=O)SCCCCN=[N+]=[N-] 86032086 IFUADVSNNZKOGP-UHFFFAOYSA-N 173.241 2.357 10 50 AECA COc1cc(O)c(O)c(C(C)(C)C)c1 402750 CDUDTAOIPVCWDW-UHFFFAOYSA-N 196.246 2.404 10 50 AECA in-vitro Nc1ccc(CCc2ccncc2)cc1 1663938 WKYRHDRKURSPJM-UHFFFAOYSA-N 198.269 2.449 10 50 AECA in-vitro CC1=CC(C)(C)SC(=S)N1 4403951 DLBJODXBDQMKRQ-UHFFFAOYSA-N 173.306 2.290 10 50 AECA CC[C@H]1CCCCN1C(=O)CN=[N+]=[N-] 104702274 DYFXOLGWEBQHRJ-QMMMGPOBSA-N 196.254 2.088 10 50 AECA Oc1ccc(C(F)(F)F)cc1O 71445268 RZFLJQHPAGLLPF-UHFFFAOYSA-N 178.109 2.117 10 50 AECA NCc1cc2ccccc2cc1O 83340161 RLMFDOKZEMMCKC-UHFFFAOYSA-N 173.215 2.004 10 50 AECA in-vitro C/N=N\Nc1ccc(C)cc1 17746692 DNGJVDGPCGXBFF-UHFFFAOYSA-N 149.197 2.404 10 50 AECA in-vitro [N-]=[N+]=NCC1(CN=[N+]=[N-])CC1 238588999 HJDGIJBUUNHCFG-UHFFFAOYSA-N 152.161 2.387 10 50 AECA CN(C)Cc1cc(Cl)ccc1O 4808695 WPEGHIRPYPPYDO-UHFFFAOYSA-N 185.654 2.107 10 50 AECA CC(C)Oc1ccc(N)cc1 2522760 MLNFMFAMNBGAQT-UHFFFAOYSA-N 151.209 2.056 10 50 AECA in-vitro Oc1cc2ccccc2cc1O 388553 JRNGUTKWMSBIBF-UHFFFAOYSA-N 160.172 2.251 10 50 AECA in-vitro Oc1cc(Cl)c(Cl)cc1O 28147 ACCHWUWBKYGKNM-UHFFFAOYSA-N 179.002 2.405 10 50 AECA in-vitro CCCOc1ccc(N)cc1 2584494 DWOIGSLSPPLRKO-UHFFFAOYSA-N 151.209 2.058 10 50 AECA biogenic NCc1ccc(N2CCCCC2)cc1 4272164 WROBJEHXMLQDQP-UHFFFAOYSA-N 190.290 2.136 10 50 AECA in-vitro C[C@@H]1Nc2ccccc2N[C@@H]1C 17426369 JKMHQZSBOQTMRG-OCAPTIKFSA-N 162.236 2.301 10 50 AECA Nc1ccc(Oc2cccnc2)cc1 4384294 ZSLIXJKSPVCNHZ-UHFFFAOYSA-N 186.214 2.456 10 50 AECA in-vitro Nc1ccc(OC(F)(F)CF)cc1 138777414 QSSYTWHQBKRQAK-UHFFFAOYSA-N 191.152 2.210 10 50 AECA Cc1cc(C)n(-c2ccc(N)cc2)n1 109965 BKLODFMZXGBJAE-UHFFFAOYSA-N 187.246 2.071 10 50 AECA in-vitro Oc1cccc(Cl)c1CNC1CC1 83551176 UBXUWPNNIRLOGR-UHFFFAOYSA-N 197.665 2.298 10 50 AECA O=C1Nc2cccc(Cl)c2/C1=C\O 101661388 TWMSJFZHCFEXLM-SNAWJCMRSA-N 195.605 2.191 10 50 AECA Nc1ccc(-n2cccc2)cc1 159039 NHLHWHRXMZZWGA-UHFFFAOYSA-N 158.204 2.060 10 50 AECA in-vitro CCNCc1c(O)cccc1Cl 83551524 MHOWFQGBMLLDFK-UHFFFAOYSA-N 185.654 2.155 10 50 AECA CC[C@H](C)C(=O)c1ccc(O)c(O)c1 1997642 OEQYBTLDHVLHOC-ZETCQYMHSA-N 194.230 2.327 10 50 AECA CC(C)NCc1ccc(N(C)C)cc1 152549 NZXPKDJRJFKEIC-UHFFFAOYSA-N 192.306 2.251 10 50 AECA in-vitro O=C1c2ccccc2-c2ncccc21 51627 LAHFQGLEIGIEMT-UHFFFAOYSA-N 181.194 2.293 10 50 AECA Cc1ccc(C)c(CN(C)C)c1O 393646 JCHIOWMYNIKOEE-UHFFFAOYSA-N 179.263 2.071 10 50 AECA in-vitro Nc1ccc(CN2CCCCC2)cc1 378534 DRYFDUUAYSVNSN-UHFFFAOYSA-N 190.290 2.255 10 50 AECA in-vitro CC[C@H](N)c1ccc(N(C)C)cc1C 5140018 RRHXDYJWVYFMKV-LBPRGKRZSA-N 192.306 2.471 10 50 AECA Nc1ccc(CCc2ccccn2)cc1 1663939 JLXIKRWYUBIXPX-UHFFFAOYSA-N 198.269 2.449 10 50 AECA COc1ccc2c(c1)CCCN2C 143936222 ZCCIIGUSMFBKAN-UHFFFAOYSA-N 177.247 2.078 10 50 AECA Nc1ccc(Cc2ccccc2N)cc1 2039757 UTNMPUFESIRPQP-UHFFFAOYSA-N 198.269 2.442 10 50 AECA COc1cc([N+](=O)[O-])ccc1N=N 4529439 KWQABMDJOFGBMV-UHFFFAOYSA-N 181.151 2.266 10 50 AECA CNCc1ccc(N2CCCC2)cc1 3888946 DJSIBXGPJNBMBD-UHFFFAOYSA-N 190.290 2.006 10 50 AECA C[Si](C)(C)N=[N+]=[N-] 169743046 SEDZOYHHAIAQIW-UHFFFAOYSA-N 115.212 2.132 10 50 AECA in-vitro CCCCNCc1ccccc1O 5973594 PONJIBXMJRAIKJ-UHFFFAOYSA-N 179.263 2.282 10 50 AECA in-vitro CC[C@@H](C)Oc1ccc(N)cc1 8702433 KBARUYSFNLJALB-MRVPVSSYSA-N 165.236 2.446 10 50 AECA in-vitro Nc1ccc(Cc2cccc(N)c2)cc1 2560530 FGWQCROGAHMWSU-UHFFFAOYSA-N 198.269 2.442 10 50 AECA in-vitro Oc1csc(C(F)(F)F)c1 100009439 JFSLKQBFXHGCHW-UHFFFAOYSA-N 168.139 2.473 10 50 AECA in-vitro [N-]=[N+]=NCc1ccccc1 4293814 UDLLFLQFQMACJB-UHFFFAOYSA-N 133.154 2.497 10 50 AECA in-vitro CCCCOc1ccc(N)cc1 1686943 UBRIHZOFEJHMIT-UHFFFAOYSA-N 165.236 2.448 10 50 AECA in-vitro Nc1ccc(OCC(F)(F)F)cc1 2555218 OXFDNUZWKFKMSB-UHFFFAOYSA-N 191.152 2.210 10 50 AECA in-vitro COc1cc(O)c(O)cc1C(C)(C)C 402749 QKPHPJQVAIJIOL-UHFFFAOYSA-N 196.246 2.404 10 50 AECA in-vitro C[C@@H](N=[N+]=[N-])n1nnc2ccccc21 5368274 VYERLAVEQFCLRW-LURJTMIESA-N 188.194 2.260 10 50 AECA CC(C)(C)Oc1ccc(N)cc1 20507021 NJLJXOXRYXXBOF-UHFFFAOYSA-N 165.236 2.446 10 50 AECA in-vitro CCNCc1cc(Cl)ccc1O 19434862 IGZGODFWUJDHQK-UHFFFAOYSA-N 185.654 2.155 10 50 AECA in-vitro C[Si](C)(C)CN=[N+]=[N-] 169945456 HKBUFTCADGLKAS-UHFFFAOYSA-N 129.239 2.174 10 50 AECA in-vitro Oc1ccc2ccccc2c1O 407059 NXPPAOGUKPJVDI-UHFFFAOYSA-N 160.172 2.251 10 50 AECA biogenic,in-man CC(C)CC(=O)Nc1ccc(N)cc1 569967 ACHJACAEYOYEBF-UHFFFAOYSA-N 192.262 2.253 10 50 AECA in-vitro CN(C)c1ccc(/C=C/[N+](=O)[O-])cc1 259983 RIXCESCQOUSSJX-BQYQJAHWSA-N 192.218 2.000 10 50 AECA biogenic CC[C@@H](C)C(=O)c1ccc(O)c(O)c1 1997641 OEQYBTLDHVLHOC-SSDOTTSWSA-N 194.230 2.327 10 50 AECA Cc1ccc(C(=O)CN=[N+]=[N-])cc1 103682487 MFBKIKMYVQMIAQ-UHFFFAOYSA-N 175.191 2.488 10 50 AECA Oc1ccccc1CNC1CCCC1 6322916 AYELNOWOKIVIKO-UHFFFAOYSA-N 191.274 2.424 10 50 AECA in-vitro Nc1ccc(Nc2ccccc2)nc1 8701102 NDNQUJQOJSNZGA-UHFFFAOYSA-N 185.230 2.407 10 50 AECA in-vitro Cc1ccc(CN=[N+]=[N-])cn1 197378321 CVXDQFFWZPXGQU-UHFFFAOYSA-N 148.169 2.200 10 50 AECA COc1ccc(N2CCCC2)cc1 3201166 VVGHYJTYYXOIGG-UHFFFAOYSA-N 177.247 2.295 10 50 AECA in-vitro COc1ccc(C(=O)CN=[N+]=[N-])cc1 103648038 YUKPOKGKCKZLGT-UHFFFAOYSA-N 191.190 2.188 10 50 AECA Nc1ccc(OC(F)(F)Cl)cc1 32508 QDTUQGSYECRXDO-UHFFFAOYSA-N 193.580 2.437 10 50 AECA CC[C@@H](N)c1ccc(N(C)C)cc1C 5140120 RRHXDYJWVYFMKV-GFCCVEGCSA-N 192.306 2.471 10 50 AECA [N-]=[N+]=NC[C@@H]1COc2cscc2O1 143088036 LJLIOLFSNKQFRG-RXMQYKEDSA-N 197.219 2.198 10 50 AECA in-vitro O=C1CCCCCCCCC1=O 1575723 HLPUHEJQIIHQDF-UHFFFAOYSA-N 168.236 2.259 10 50 AECA Nc1ccc(Oc2ccccc2)nc1 158925 DETKIRMPBJPJRQ-UHFFFAOYSA-N 186.214 2.456 10 50 AECA in-vitro [N-]=[N+]=NCCC[C@@H]1CCC(=O)CC1=O 100013472 GQYUHTIXSZXDBD-SSDOTTSWSA-N 195.222 2.015 10 50 AECA in-vitro CN(C)c1ccc([C@@H]2CCCN2)cc1 2582566 DWLOCNSUEBLJCR-LBPRGKRZSA-N 190.290 2.177 10 50 AECA in-vitro CC[C@H](C)Oc1ccc(N)cc1 8702434 KBARUYSFNLJALB-QMMMGPOBSA-N 165.236 2.446 10 50 AECA in-vitro S=C(c1ccc[nH]1)c1ccc[nH]1 2518935 GZKUQYLJLFWZLO-UHFFFAOYSA-N 176.244 2.109 10 50 AECA CCCc1ccc(O)c(O)c1 2502 SCTPZNJTGOGSQD-UHFFFAOYSA-N 152.193 2.050 10 50 AECA CC(C)C(=O)c1ccsc1N 2559517 IKIXOTVZPZGDBA-UHFFFAOYSA-N 169.249 2.169 10 50 AECA CCCc1ccc(N)cc1 1683314 OAPDPORYXWQVJE-UHFFFAOYSA-N 135.210 2.221 10 50 AECA CCN(CC)Cc1cc(F)ccc1O 59336784 SZUAYIXJGDMIQY-UHFFFAOYSA-N 197.253 2.373 10 50 AECA Nc1ccc(Cc2ccccn2)cc1 1301187 UTLDQPSPINRRLM-UHFFFAOYSA-N 184.242 2.255 10 50 AECA in-vitro Cc1cc(CN)ccc1N1CCCC1 33414656 LZKRCIGHVSNNRS-UHFFFAOYSA-N 190.290 2.054 10 50 AECA in-vitro CCCCC(=O)Nc1ccc(N)cc1 2061782 CUCUTWCDVINHQO-UHFFFAOYSA-N 192.262 2.398 10 50 AECA in-vitro Oc1c(Cl)ccc(Cl)c1O 896610 OLCABUKQCUOXNU-UHFFFAOYSA-N 179.002 2.405 10 50 AECA in-vitro CC1(C)C(=O)c2ccccc2C1=O 330171 BNPBWSGZTORGIH-UHFFFAOYSA-N 174.199 2.092 10 50 AECA in-vitro Cc1ccc(N=N)c(C(=O)O)c1 4787000 VXIUAHGLLJUOTR-UHFFFAOYSA-N 164.164 2.356 10 50 AECA C[C@@H]1Nc2ccccc2N[C@H]1C 1704431 JKMHQZSBOQTMRG-YUMQZZPRSA-N 162.236 2.301 10 50 AECA CCN(CC)Cc1ccc(N)cc1 568257 AFHLJRYAVLIEMS-UHFFFAOYSA-N 178.279 2.111 10 50 AECA in-vitro CC(C)(C)OC(=O)c1ccsc1N 2384044 MMDNHEKRFNBVIM-UHFFFAOYSA-N 199.275 2.286 10 50 AECA in-vitro CC(C)(C)C(=O)Nc1ccc(N)cc1 402571 CQBPZUVCJMMOLJ-UHFFFAOYSA-N 192.262 2.253 10 50 AECA in-vitro CC(C)(C)c1ccc(CN)c(O)c1 3933112 PWOCHOFQRPPKPU-UHFFFAOYSA-N 179.263 2.148 10 50 AECA