smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN[C@@H](C)[C@@H](C)N1CCC[C@@H](C)CC1 216815389 YMTGFLGJUWESIA-GRYCIOLGSA-N 198.354 2.105 70 10 AEIE CC(C)(C)/C=C\S(=O)(=O)Cl 258342933 XXSWFKRMAGAJHA-PLNGDYQASA-N 182.672 2.115 70 10 AEIE COc1cc(C[B-](F)(F)F)sn1 306592442 WHMPGHQORADNIA-UHFFFAOYSA-N 195.982 2.081 70 10 AEIE C=CC[C@H](C)OC(=O)CCCl 32161376 IVXMPKJYRQBPCG-ZETCQYMHSA-N 176.643 2.123 70 10 AEIE C=CCCOC(=O)C[C@@H](C)Cl 32165676 XTVCHLZIXWIAKE-SSDOTTSWSA-N 176.643 2.123 70 10 AEIE CCOC1([C@@H](O)C(C)C)CCCC1 159703730 VUMVFWQGIPUITM-JTQLQIEISA-N 186.295 2.353 70 10 AEIE CCN[C@H](C=C(C)C)C[C@@H]1CCOC1 160885387 KGKFTCFASUKGHI-NWDGAFQWSA-N 197.322 2.357 70 10 AEIE COCC[C@@H](C)[B-](F)(F)F 225665997 IGABQKKOJWYZRN-RXMQYKEDSA-N 154.948 2.260 70 10 AEIE CCc1ccoc1C(=O)N=[N+]=[N-] 238318248 RRJKQAULGIWFSG-UHFFFAOYSA-N 165.152 2.293 70 10 AEIE CCN(C[B-](F)(F)F)C(C)(C)C 307732027 ONVSJSGRTZTJNM-UHFFFAOYSA-N 182.018 2.493 70 10 AEIE C[C@H]1C[C@@H](C)C[C@H](S(=O)(=O)F)C1 675066103 GQFQMYOEQPLHNW-JIGDXULJSA-N 194.271 2.110 70 10 AEIE CC[C@H](C)Nc1ncccc1OC 159464655 UXQORDREOLTFDI-QMMMGPOBSA-N 180.251 2.301 70 10 AEIE CCC[C@@H](O)C1(OC)CCCCC1 159720244 AEYPHZCSNHYQGT-SNVBAGLBSA-N 186.295 2.497 70 10 AEIE F[B-](F)(F)CCc1ccccn1 170023342 RYRJFTBJMJPRPE-UHFFFAOYSA-N 173.954 2.472 70 10 AEIE CC[C@H](CNC)N1CCC[C@@H](C)CC1 216851935 DMSCTQRVPFOWHT-VXGBXAGGSA-N 198.354 2.106 70 10 AEIE CC/C=C/NC(=O)NC(C)(C)C 218459952 BMLDQVHWPNRQGE-VOTSOKGWSA-N 170.256 2.008 70 10 AEIE C=CCN(C[B-](F)(F)F)C(C)C 1953296635 OHWMZAKCRGDGEU-UHFFFAOYSA-N 180.002 2.269 70 10 AEIE CC[C@@](C)(OC)[C@@H](O)CCC1CC1 159570579 YOWWFDKFQKGJBC-WDEREUQCSA-N 186.295 2.353 70 10 AEIE CCNC[C@@H](COC)c1ccccc1 160762739 GEJJIEXWJZTTOH-LBPRGKRZSA-N 193.290 2.026 70 10 AEIE F[B-](F)(F)C(Cl)Cl 225087973 QCFATDSJHDCHHT-UHFFFAOYSA-N 151.731 2.177 70 10 AEIE C=C1C[C@H]1C[B-](F)(F)F 1953129122 ZSXFVRWHNKOAKB-YFKPBYRVSA-N 134.917 2.410 70 10 AEIE CC[C@H](C)CC(=O)c1ccnnc1 159517423 OFJKAJRZEXXDRM-QMMMGPOBSA-N 178.235 2.096 70 10 AEIE CCCOCCC(=O)c1ccco1 159979962 ZXYCDKXEMWWRCR-UHFFFAOYSA-N 182.219 2.279 70 10 AEIE CCC(CC)[C@@H](C[C@H]1CCOC1)NC 160884504 KSWIVEBTWIBOJX-ZYHUDNBSSA-N 199.338 2.437 70 10 AEIE CCCCCC[C@](C)(CO)OC 217996431 JAMZXGGMZGRSFY-SNVBAGLBSA-N 174.284 2.354 70 10 AEIE CC[C@H]1CCSC(NC2CC2)=N1 218008935 GSESBHXAHZMYLN-ZETCQYMHSA-N 184.308 2.010 70 10 AEIE C[C@@]1(Cc2ccccc2)CCO1 218686642 ZUMQKCGVQZPWOE-NSHDSACASA-N 162.232 2.408 70 10 AEIE F[B-](F)(F)[C@H]1C[C@@H]1c1ccncn1 1880796744 HQRUGPSFOIEHDK-WDSKDSINSA-N 186.953 2.182 70 10 AEIE CCNC[C@@H](COCC)CC(C)C 160742407 CAXJRXVYQKWYSU-NSHDSACASA-N 187.327 2.295 70 10 AEIE C[C@@H](O)/C(F)=C\Cc1ccccc1 218068176 BDPTWTOALSRDOY-FJUNDMEASA-N 180.222 2.463 70 10 AEIE CNC[C@H]1CC=C([B-](F)(F)F)CC1 238304578 RNFJMCXDZPAHGV-ZETCQYMHSA-N 192.013 2.319 70 10 AEIE C[C@H]1CC[C@H]1N(C)C[B-](F)(F)F 1953266396 NCAIGPDWARDTEA-NKWVEPMBSA-N 180.002 2.103 70 10 AEIE O=S(=O)(Cl)C1CCC=CCC1 2241719058 WIADREIFUQUWDY-UHFFFAOYSA-N 194.683 2.054 70 10 AEIE CC[C@](C)(OC)[C@H](NC)C1CCC1 160035787 DJVJLNIARMQLKX-MNOVXSKESA-N 185.311 2.190 70 10 AEIE CCCS[C@]1(CN)C[C@@H]1CC 160978929 NZUAPLPXVFYOPT-IUCAKERBSA-N 173.325 2.257 70 10 AEIE O=Cc1ncccc1/C=C\[B-](F)(F)F 382635843 NZCLXGOYUSNKFN-ARJAWSKDSA-N 199.948 2.294 70 10 AEIE F[B-](F)(F)CO[C@H]1C=CCC1 1893811530 ZZPXUHUXYHCFBC-LURJTMIESA-N 164.943 2.108 70 10 AEIE F[B-](F)(F)CC#CC1CC1 1928612489 RQYDIZOXNWEOQB-UHFFFAOYSA-N 146.928 2.247 70 10 AEIE C[C@H]1CCC(=C[B-](F)(F)F)CN1 1934797514 JRMDOEFNJPAECD-LURJTMIESA-N 177.986 2.071 70 10 AEIE CN[C@H](CCC(C)C)C[C@@H](C)OC 159784028 JNAJNASSIALPOY-GHMZBOCLSA-N 187.327 2.436 70 10 AEIE C[C@H](O)CC(C)(C)Cc1cncs1 159798639 WOFOPUCGEVMESX-QMMMGPOBSA-N 199.319 2.483 70 10 AEIE CC(C)=C[C@@H](O)CCc1ccccn1 160865205 FIUUOYZMURHWRL-LBPRGKRZSA-N 191.274 2.341 70 10 AEIE CCc1cc([C@H](O)[C@@H](C)CC)n(C)n1 161331648 YUSQTCRPKXYSGV-GZMMTYOYSA-N 196.294 2.062 70 10 AEIE C[C@@H](CN[C@@H]1CCCOCC1)C1CC1 161433941 ATARLELDIMUAKO-CMPLNLGQSA-N 197.322 2.191 70 10 AEIE CC[C@H](C)C(=O)c1cc(C)nn1CC 161460116 UDEDSPNVANYNQV-QMMMGPOBSA-N 194.278 2.440 70 10 AEIE CCCCC/C=C(\C)CN 218598224 VOHJYRAEKRPDHL-VQHVLOKHSA-N 141.258 2.472 70 10 AEIE Cc1nc2cc([B-](F)(F)F)ccc2o1 1883243628 POSSUWBWVTXSCE-UHFFFAOYSA-N 199.948 2.191 70 10 AEIE CC[C@H](C)C[C@@H](O)c1cnc(C)cn1 159384366 DWCIRDZESPFEGC-GZMMTYOYSA-N 194.278 2.255 70 10 AEIE CC[C@@H](C)[C@@H](NN)c1coc(C)c1 159884796 UASJHXOMIDMRDK-GMSGAONNSA-N 182.267 2.139 70 10 AEIE CCOCC1(CNC2CC2)CCCC1 160751753 BNFQSBBNYXMGQN-UHFFFAOYSA-N 197.322 2.335 70 10 AEIE CCCN[C@H](C[C@H]1CCOC1)C(C)C 160896750 ROIPJQAWRJNXPP-VXGBXAGGSA-N 199.338 2.437 70 10 AEIE C/C=C/c1cnc(SC)nc1 216650067 KLUQGTLKAFFLKX-ONEGZZNKSA-N 166.249 2.232 70 10 AEIE CC[C@H](C)S[C-]1N=C=NC(N)=C1C 885870775 HZUOGSCSKYTVEE-LURJTMIESA-N 196.299 2.385 70 10 AEIE Cn1cc([C@H]2C[C@@H]2[B-](F)(F)F)cn1 1880797367 OHTHZNMKRVHWLJ-RQJHMYQMSA-N 188.969 2.125 70 10 AEIE CN[C@H](CC1CC1)c1ccncc1C 160025296 CJIMTIJLVYBQMY-GFCCVEGCSA-N 190.290 2.451 70 10 AEIE CCN[C@H](C)C(CC)(CC)OC 160315159 AZNPUVVRVUQHGP-SECBINFHSA-N 173.300 2.190 70 10 AEIE C/C=C/CCNCc1ccn(C)c1 160684532 KXNJXJQZJDMEBO-ONEGZZNKSA-N 178.279 2.081 70 10 AEIE CCNCC(CC)(CC)COCC 160755727 AUFPPIVZAYJLMS-UHFFFAOYSA-N 187.327 2.439 70 10 AEIE C[C@H](N)CCCN1CCC[C@@H](C)CC1 216802482 WHDKXMXMLRWJBN-NEPJUHHUSA-N 198.354 2.236 70 10 AEIE CC(C)(C)[SiH](C#CCO)C(C)(C)C 238111504 CLDLNWCBUWZGMA-UHFFFAOYSA-N 198.382 2.349 70 10 AEIE CC(=O)C/C=C\C=C(C)C 217486283 OZUXYFAAYGYFQU-PLNGDYQASA-N 138.210 2.488 70 10 AEIE CC(C)[C@H](CO)C/C=C/[SiH](C)C 238154703 GJNOLFZIUORXIF-STUBTGCMSA-N 186.371 2.223 70 10 AEIE FCc1cccc([B-](F)(F)F)c1 1880390879 ASNJNIKVVKLLTC-UHFFFAOYSA-N 176.929 2.211 70 10 AEIE F[B-](F)(F)CC[C@@H]1CCOC1 306588296 SWSSDTPJEIMHCP-ZCFIWIBFSA-N 166.959 2.260 70 10 AEIE CC[C@H](C)C1(S(=O)(=O)Cl)CC1 575513446 BZMWIPYUXVIPJY-LURJTMIESA-N 196.699 2.134 70 10 AEIE [N-]=[N+]=NC(=O)c1ccccc1[N+](=O)[O-] 37206941 KOOOGBROHMNAPU-UHFFFAOYSA-N 192.134 2.045 70 10 AEIE [N-]=[N+]=NC(=O)c1ccc(F)cc1 37206970 BPRNESLXUGLKIM-UHFFFAOYSA-N 165.127 2.276 70 10 AEIE CC[C@@](N)(Cc1cncs1)C(C)C 159684420 WBGZLYFEQGNDDK-SNVBAGLBSA-N 198.335 2.449 70 10 AEIE CCCN[C@@H](CC)C[C@@H]1CCOC1 160895287 YDTKOFQCPGMEOX-QWRGUYRKSA-N 185.311 2.191 70 10 AEIE C[C@@]1(C(=O)N=[N+]=[N-])OC12CCCCC2 196519770 WBDHMNOZWHYECK-QMMMGPOBSA-N 195.222 2.315 70 10 AEIE CCC[C@@H](N)CN1CCC[C@@H](C)CC1 216808834 ZGUJUBCOOPOUAF-VXGBXAGGSA-N 198.354 2.236 70 10 AEIE C=Cc1ccc(F)c(NC(C)=O)c1 217570107 HVCBFUTUMQBUAI-UHFFFAOYSA-N 179.194 2.427 70 10 AEIE C=C(CN1CC[C@H]1C)[B-](F)(F)F 575536306 APBFQDUYJLTINQ-SSDOTTSWSA-N 177.986 2.023 70 10 AEIE F[B-](F)(F)c1cc2ccccc2cn1 2209252833 JCWGGYYZRZYKCL-UHFFFAOYSA-N 195.960 2.289 70 10 AEIE CC[C@H](O)[C@@H](C)Cc1ncccc1C 159888658 RIVSKPBGUBMPRQ-JQWIXIFHSA-N 193.290 2.340 70 10 AEIE CC(C)[Si](C)Cl 196685155 IWQKKDQTMOPVGG-UHFFFAOYSA-N 121.663 2.257 70 10 AEIE CNC(C)(C)CCc1ccco1 218730150 RWBQUNWEEPCJJK-UHFFFAOYSA-N 167.252 2.210 70 10 AEIE CCOC1(C=C[B-](F)(F)F)CC1 1912979421 ZBEPDSIANIYCNM-UHFFFAOYSA-N 178.970 2.498 70 10 AEIE CCCC=C[C@H](C)S(=O)(=O)F 1952119472 GJOIGMGFWKJNDO-ZETCQYMHSA-N 180.244 2.031 70 10 AEIE CCC(CC)C(=O)c1ccnnc1 161368386 YROBPLRHCQEYQA-UHFFFAOYSA-N 178.235 2.096 70 10 AEIE CNC[C@@H](C)N(C)[C@@H]1CCCC[C@@H]1C 216816082 VRMBZQFSJNPWFB-QJPTWQEYSA-N 198.354 2.105 70 10 AEIE CN[C@H]1[C@@H](C2CCCC2)C1(C)C 218746569 HRABXYDDQHDFCC-ZJUUUORDSA-N 167.296 2.421 70 10 AEIE CC1CCC(CS(=O)(=O)F)CC1 757182648 KCLQVXOPWJLYJS-UHFFFAOYSA-N 194.271 2.112 70 10 AEIE CC1(C)C[C@@]1(C#N)[C-]1N=C=NS1 885370588 SZVJBSRCMAIABD-MRVPVSSYSA-N 178.240 2.251 70 10 AEIE CC[C@@H](C(=O)O)[C-]1N=C=NC(C)=C1F 885892210 HFSKZPVYENKGBY-ZCFIWIBFSA-N 197.189 2.018 70 10 AEIE C[C@@H]([C@H]1CCC1(C)C)S(=O)(=O)F 1881071439 JRZBEEIHQDJDGE-NKWVEPMBSA-N 194.271 2.110 70 10 AEIE CCNC[C@H]1C[C@H]1c1nc(C)cs1 159646227 UMWHHZDZORVKPY-RKDXNWHRSA-N 196.319 2.165 70 10 AEIE CCN[C@@H](C)C1(OCC)CCCC1 160360390 OMBRLUQAKUURTQ-JTQLQIEISA-N 185.311 2.334 70 10 AEIE Fc1ccc(C[B-](F)(F)F)nc1 206053598 SCORZNIDVOWKMQ-UHFFFAOYSA-N 177.917 2.150 70 10 AEIE C[C@H]1C[C@H](C)C1N(C)C[B-](F)(F)F 1888240086 QSHLBKRHKNFGGQ-BQBZGAKWSA-N 194.029 2.349 70 10 AEIE F[B-](F)(F)C=C1CCn2ccnc21 1912931678 KGEOFTDHWQMJQW-UHFFFAOYSA-N 186.953 2.057 70 10 AEIE CCC[C@H](C)[C@H](C)S(=O)(=O)Cl 1951763061 AXKYDSPLZVTURP-BQBZGAKWSA-N 198.715 2.380 70 10 AEIE F[B-](F)(F)/C=C/c1cccnc1 306242877 AUMTZUGNUGPSEX-ONEGZZNKSA-N 171.938 2.481 70 10 AEIE F[B-](F)(F)CN1CCC[C@H]1C1CC1 706677402 BWHKHXVEPOHJPH-QMMMGPOBSA-N 192.013 2.247 70 10 AEIE CC(C)N1N=C=N[C-]1C[C@@H](C)Cl 885517473 FFASMOKRIFAZBL-SSDOTTSWSA-N 186.666 2.306 70 10 AEIE F[B-](F)(F)C=C[C@H]1CCCCO1 1912957184 QPUPTYWITJKMLF-SSDOTTSWSA-N 178.970 2.498 70 10 AEIE F[B-](F)(F)CO[C@@H]1[C@@H]2C[C@H]2[C@H]2C[C@H]21 1881646294 YALYVMLLDRVJJD-UOLFYFMNSA-N 190.981 2.044 70 10 AEIE CCCNC[C@@H](C)Cc1cncs1 159756093 KCMLZPHFUNKKLJ-VIFPVBQESA-N 198.335 2.321 70 10 AEIE C=C(C)/C=C(\C)C(=O)N=[N+]=[N-] 306831689 MVCKXIUWCYALTD-GQCTYLIASA-N 151.169 2.346 70 10 AEIE CC[C@@H](CNC)N1CC[C@@H](C)C[C@@H]1C 216727759 BXRBMGKOGKHRAU-WOPDTQHZSA-N 198.354 2.105 70 10 AEIE C#CC[C@@H](C)O[C-]1N=C=NC(F)=C1C 885671922 KQUJDTUYLWOIKW-SSDOTTSWSA-N 193.201 2.293 70 10 AEIE CCN[C@H](C)[C@@H](C)Cc1cncs1 159635660 GSFBYKBDFVVCGV-DTWKUNHWSA-N 198.335 2.320 70 10 AEIE Nc1ncc(Cc2ccsc2)s1 159875591 JYLMOPHIQTWLAT-UHFFFAOYSA-N 196.300 2.378 70 10 AEIE CC(C)COC[B-](F)(F)F 203441393 WYIOEGKRHFXETF-UHFFFAOYSA-N 154.948 2.046 70 10 AEIE N[C@H]1CCCC[C@@H]1C=C[B-](F)(F)F 1890812561 ZANNMNWQMCHTBN-SFYZADRCSA-N 192.013 2.447 70 10 AEIE C[C@H]1COCCC1=C[B-](F)(F)F 1912986630 WKKVQJCGRYDYBA-LURJTMIESA-N 178.970 2.356 70 10 AEIE CCCN(CCC)[C@@H]1CNC[C@H]1CC 160942198 VOIFRSWVHJINRQ-VXGBXAGGSA-N 198.354 2.106 70 10 AEIE CCNC[C@@H]1CC[C@@H]1N(C)[C@@H](C)CC 217704384 JCZQPIJAQQHCSP-SRVKXCTJSA-N 198.354 2.105 70 10 AEIE F[B-](F)(F)C=C1CC1 1912972711 KFCKZXUMZZONLM-UHFFFAOYSA-N 120.890 2.093 70 10 AEIE CC1(C)CCC(=C[B-](F)(F)F)CN1 1934798014 OGGGCTFZUAINIO-UHFFFAOYSA-N 192.013 2.461 70 10 AEIE NC[C@@H]1CCCC(=C[B-](F)(F)F)C1 1934977324 GQYOFPDCHBFAEJ-MRVPVSSYSA-N 192.013 2.448 70 10 AEIE CC(C)COC(=O)N=[N+]=[N-] 34349344 DPISNJWYWHJJLV-UHFFFAOYSA-N 143.146 2.089 70 10 AEIE C=CNC(=O)N[C@H]1CCCC[C@@H]1C 218307229 WUODRJCYYPTFFB-IUCAKERBSA-N 182.267 2.008 70 10 AEIE F[B-](F)(F)C[C@@H]1CCCOC1 575470540 CVUKECNFTRDRGJ-LURJTMIESA-N 166.959 2.260 70 10 AEIE COC[C@@H]1[C@@H]([B-](F)(F)F)C1(F)F 1857780417 DXLKLDVEYONOME-QWWZWVQMSA-N 188.912 2.116 70 10 AEIE C[C@H]1CN(C)CCC1=C[B-](F)(F)F 1912976742 VJKXTIUPYHCQGY-ZETCQYMHSA-N 192.013 2.271 70 10 AEIE CCCC[C@@H](O)c1cn(C)nc1CC 160247037 HUGOEDWIXXMNEK-LLVKDONJSA-N 196.294 2.206 70 10 AEIE CCOCCC(=O)CCC(F)(F)F 160625670 TVMVVIWTWFYGBO-UHFFFAOYSA-N 198.184 2.325 70 10 AEIE CC(C)CCC(=O)C[C@H]1CCOC1 160819322 AOBNCAPLOZTIIH-SNVBAGLBSA-N 184.279 2.418 70 10 AEIE CCC[C@H](C[C@@H]1CCOC1)NCC 160887597 GJTWDCMMGIHAFR-WDEREUQCSA-N 185.311 2.191 70 10 AEIE CO[C@H](C)[C@@]1(C)C[C@@H]1CNC(C)(C)C 161490968 GEVOPFZMLXUZKJ-CKYFFXLPSA-N 199.338 2.436 70 10 AEIE CSC12C[C@H]3C[C@@H](CC(N)(C3)C1)C2 217349085 HFUPVKRTAZVOPP-SAAXCQNUSA-N 197.347 2.400 70 10 AEIE CCOC[C@H]1C[C@H](CC)CC[C@@H]1N 218425031 NBTHDYSFLMUMPB-MXWKQRLJSA-N 185.311 2.177 70 10 AEIE CC[Si](F)(F)c1ccsc1 306962610 BYZHDPOXJPMOFV-UHFFFAOYSA-N 178.279 2.356 70 10 AEIE F[B-](F)(F)CN1[C@H]2CCC[C@H]1CC2 307239557 PNZNLOORXWUBQI-YUMQZZPRSA-N 192.013 2.390 70 10 AEIE CC1=C(Cl)N=C=N[C-]1OC1CC1 642874170 SBBPVBQCEFVHHP-UHFFFAOYSA-N 183.618 2.313 70 10 AEIE CN[C@@H](CC(C)C)C[C@@H]1CCOC1 160952865 XTTLQLOJCNAUCQ-QWRGUYRKSA-N 185.311 2.047 70 10 AEIE CCC=CC=CS(=O)(=O)Cl 1951502411 SLXNVXPQVUFZND-UHFFFAOYSA-N 180.656 2.035 70 10 AEIE CC(C)(C)OCC(=O)c1ccoc1 159961215 KWYWISQZCPLCMJ-UHFFFAOYSA-N 182.219 2.277 70 10 AEIE O=Cc1ccncc1/C=C\[B-](F)(F)F 382642577 YFYFCQAXGWWWFF-IWQZZHSRSA-N 199.948 2.294 70 10 AEIE C=C(Cl)COC[B-](F)(F)F 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