smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@H](Cl)[C@H](O)CO 6021117 CWHYTESDVACLIN-IUYQGCFVSA-N 124.567 -0.033 50 30 ABGC CS(=O)(=O)CCN=C=O 62821958 TTXHBBHPCQATEU-UHFFFAOYSA-N 149.171 -0.633 50 30 ABGC COC(=O)C(=O)[C@@H](Cl)C(=O)OC 104522746 HQOMJNUPLXPBNB-GSVOUGTGSA-N 194.570 -0.491 50 30 ABGC C[C@](N)(/C=C/C#N)C(=O)O 39072771 BOBWTUWITJQVKB-SZKDQXIBSA-N 140.142 -0.132 50 30 ABGC OB(O)c1ccc2c(c1)CNCC2 206030432 FKONQBUQRHSUKO-UHFFFAOYSA-N 177.012 -0.988 50 30 ABGC CO[C@H](C)[C@H](O)C#N 306705238 KRMABMQWRNWJQS-RFZPGFLSSA-N 115.132 -0.094 50 30 ABGC in-vitro CC(=O)NNC(=O)[C@@H](C)Cl 36819471 XAWXRQDEZQZNHN-GSVOUGTGSA-N 164.592 -0.219 50 30 ABGC in-vitro NNC(=O)[C@H]1CC12CCOCC2 306461874 GRQCUGMQANTDIV-ZCFIWIBFSA-N 170.212 -0.207 50 30 ABGC N#CC1=CCS(=O)(=O)C1 196232231 SNWCSTMLXJTGPT-UHFFFAOYSA-N 143.167 -0.135 50 30 ABGC NNC(=O)C#Cc1ccncc1 39119580 BECFSLFMJBDURR-UHFFFAOYSA-N 161.164 -0.577 50 30 ABGC O=C1OC(=O)[C@@H]2C=C[C@@H]12 115969137 XREQZAHSEPNASW-QWWZWVQMSA-N 124.095 -0.128 50 30 ABGC COc1cccc2cc(B(O)O)[nH]c12 198020058 BCAYELQWMQDPIP-UHFFFAOYSA-N 190.995 -0.144 50 30 ABGC COC(=O)C(=NO)C(=O)CCl 257352316 KLGXQPPSXDXRGK-UHFFFAOYSA-N 179.559 -0.203 50 30 ABGC NNC(=O)[C@H]1C[C@H]2CC[C@H]1O2 202820398 NKDCWTSADCEJSC-NGJCXOISSA-N 156.185 -0.456 50 30 ABGC COC(=O)CNNC(=O)OC 39058328 NPUSFIZYHYFNJN-UHFFFAOYSA-N 162.145 -0.980 50 30 ABGC CC(=O)/C(C)=N/NC=O 204993879 VHADGWUCGXSCIJ-QPJJXVBHSA-N 128.131 -0.303 50 30 ABGC N#CC(C#N)=C(N)N1CCNCC1 39114063 QUHQAXNFYYRHKJ-UHFFFAOYSA-N 177.211 -0.891 50 30 ABGC CNS(=O)(=O)CBr 88613824 PCNXPHMCSOGYBN-UHFFFAOYSA-N 188.046 -0.112 50 30 ABGC in-vitro CNNC(=O)c1ncc(C)nc1N 45814514 BGDWNGOZSCJLGS-UHFFFAOYSA-N 181.199 -0.769 50 30 ABGC NNC(=O)CCc1ccc[nH]1 45823812 ZQDQGJYKPXFBNV-UHFFFAOYSA-N 153.185 -0.063 50 30 ABGC O=CC1=COCC(B(O)O)=C1 205902871 HBBAEKVBOJVPRQ-UHFFFAOYSA-N 153.930 -0.962 50 30 ABGC O=C1NCCO[C@@H]1CBr 685945776 YVQBJYBFTFUXMQ-SCSAIBSYSA-N 194.028 -0.104 50 30 ABGC COc1nccc(B(O)O)c1C 238422250 JHTQHMWTTNDHMJ-UHFFFAOYSA-N 166.973 -0.922 50 30 ABGC Cc1cccnc1C(=O)NN 39136661 VQBNDWYVRSUPBG-UHFFFAOYSA-N 151.169 -0.006 50 30 ABGC in-vitro CCc1cc(B(O)O)n(C(C)C)n1 238310011 QYFZQXPAWHDASE-UHFFFAOYSA-N 182.032 -0.294 50 30 ABGC O=C(O)[C@@H](O)CBr 5131746 UKORLVILOUWVTJ-REOHCLBHSA-N 168.974 -0.173 50 30 ABGC N#CC(C#N)=COCCN 218012572 YZOWVPSXGOOIHN-UHFFFAOYSA-N 137.142 -0.107 50 30 ABGC CC(=O)N/N=c1/occn1C 95923463 SPINPVFJDYHJSF-SOFGYWHQSA-N 155.157 -0.430 50 30 ABGC CCO[C@H]1C[C@H]1C(=O)NN 306344371 DKNWKLHLKDFWLZ-UHNVWZDZSA-N 144.174 -0.599 50 30 ABGC O=C=NCCCN1C(=O)C=CC1=O 139075462 NWZNMORQHMUSOI-UHFFFAOYSA-N 180.163 -0.363 50 30 ABGC NNC(=O)NCC(F)(F)F 36379562 NOTCAMCNFOCZPL-UHFFFAOYSA-N 157.095 -0.278 50 30 ABGC COCCN(N=O)C(N)=O 5997839 LGTPJLYTRSHHTM-UHFFFAOYSA-N 147.134 -0.305 50 30 ABGC O=c1[nH]nc(CCl)c(=O)[nH]1 104730917 TUUNAVYGKDPMLV-UHFFFAOYSA-N 161.548 -0.803 50 30 ABGC CS(=O)(=O)NCCN=C=S 35797997 AAZVAWKFTJNUEP-UHFFFAOYSA-N 180.254 -0.362 50 30 ABGC in-vitro CC(=O)N[C@@H]1CC[C@H](CC(=O)NN)C1 669371486 AQUOWJFEECDGTM-JGVFFNPUSA-N 199.254 -0.329 50 30 ABGC C=CC(=O)NN(C)C(=O)NC 5996122 XJWYTCIPMDPJBB-UHFFFAOYSA-N 157.173 -0.525 50 30 ABGC O=CNNc1nncs1 39140424 RZQINLMJYQSBPH-UHFFFAOYSA-N 144.159 -0.389 50 30 ABGC C[N+]1=C[CH-]NC1=C(C#N)C#N 95924352 XUKMIQBZWYSNLI-UHFFFAOYSA-N 146.153 -0.277 50 30 ABGC OB(O)[C@@H]1CC1(F)F 307167189 QWZSRHCUSWEFQW-UWTATZPHSA-N 121.879 -0.132 50 30 ABGC O=C(Cl)C1[C@H]2C(=O)OC(=O)[C@H]12 100009230 WCMQGXALRNMYNI-PWNYCUMCSA-N 174.539 -0.303 50 30 ABGC CCc1ccc(B(O)O)c(O)c1 205104074 HHEKVGYUJOTLRK-UHFFFAOYSA-N 165.985 -0.366 50 30 ABGC COc1ncnc(C2CC2)c1B(O)O 725326873 BYXHEUWWJYYRNH-UHFFFAOYSA-N 193.999 -0.958 50 30 ABGC O=C(O)C1=C[C@H]2C=N[C@H]1OO2 100215553 SYYUGVPTUZRZEV-UCORVYFPSA-N 155.109 -0.262 50 30 ABGC NNC(=O)c1cnc(N)s1 1497937 PAOMKCPLNJKURD-UHFFFAOYSA-N 158.186 -0.671 50 30 ABGC NNC(=O)n1c(=O)[nH]c2ccccc21 95923014 OLYNGDBIQGZIQG-UHFFFAOYSA-N 192.178 -0.239 50 30 ABGC COCC(=O)NCCCl 216235612 BULCEVLXHJNDHG-UHFFFAOYSA-N 151.593 -0.012 50 30 ABGC CSc1ncc(B(O)O)o1 206062630 AEXGINKYUHINGH-UHFFFAOYSA-N 158.975 -0.924 50 30 ABGC O=C(O)[C@H](O)CBr 1610513 UKORLVILOUWVTJ-UWTATZPHSA-N 168.974 -0.173 50 30 ABGC NC(=O)[C@@H](Cl)C(=O)O 33605977 WRTQHIZEMSJYQK-PVQJCKRUSA-N 137.522 -0.836 50 30 ABGC NNC(=O)[C@@H]1CCCCO1 39064527 AKFYOJKEXXUGPN-YFKPBYRVSA-N 144.174 -0.455 50 30 ABGC in-vitro O=C1CCC(=O)N1C[C@H](O)CCl 34327864 FBGLUAUJNCRLIH-RXMQYKEDSA-N 191.614 -0.265 50 30 ABGC Cn1nnnc1CCCl 104718577 GHSYPYXDDWJATG-UHFFFAOYSA-N 146.581 -0.009 50 30 ABGC in-vitro C[C@@H]1O[C@@H](C)C(=O)OC1=O 146206004 SVIAAUKJQZPUCA-IMJSIDKUSA-N 144.126 -0.137 50 30 ABGC C#CN1C(=O)C=C1N=C=O 39049082 IVJAPMCTVMIXKX-UHFFFAOYSA-N 134.094 -0.404 50 30 ABGC Cc1cc(C(=O)NN)ccn1 1563455 XHPATTUCUMRIEX-UHFFFAOYSA-N 151.169 -0.006 50 30 ABGC OB(O)[C@@H]1CCCNC1 196698000 KOVMPQUWDMHCQP-RXMQYKEDSA-N 128.968 -0.787 50 30 ABGC CNC(=O)N/N=C(\N)c1ccccn1 15924216 KSSNSNMYIVSQCP-UHFFFAOYSA-N 193.210 -0.369 50 30 ABGC O=C1CN(C(=O)Cl)CCN1 39056239 PTTYABADPXJVNS-UHFFFAOYSA-N 162.576 -0.223 50 30 ABGC OCC(CO)(CO)CCl 62715794 SJPSAGFZHAWRNW-UHFFFAOYSA-N 154.593 -0.812 50 30 ABGC CN(C)NC(=O)c1nn(C)cc1N 133883678 FDBFYDNOHTXXEJ-UHFFFAOYSA-N 183.215 -0.791 50 30 ABGC CNC(=S)NNC(=O)c1ccc[nH]1 111584 ZHXPRUQHGFFJBT-UHFFFAOYSA-N 198.251 -0.247 50 30 ABGC CC(C)c1cc(B(O)O)n(C)n1 206063231 KZXKPGCWGLJBMM-UHFFFAOYSA-N 168.005 -0.777 50 30 ABGC NNC(=O)[C@@H]1CC12CCOCC2 306461873 GRQCUGMQANTDIV-LURJTMIESA-N 170.212 -0.207 50 30 ABGC O=COC=O 64624232 VGGRCVDNFAQIKO-UHFFFAOYSA-N 74.035 -0.684 50 30 ABGC in-vitro COC(=O)C(=O)[C@H](Cl)C(=O)OC 104522751 HQOMJNUPLXPBNB-VKHMYHEASA-N 194.570 -0.491 50 30 ABGC OC[C@@H]1C[C@H](Cl)CN1 104704907 OAQYYAKYEIQUTL-WHFBIAKZSA-N 135.594 -0.052 50 30 ABGC N#CC1=CCC[C@H]2C(=O)NCCN12 39114160 KKQRWVNCZSIBOU-QMMMGPOBSA-N 177.207 -0.012 50 30 ABGC O=C1C[C@@]2(CCOC2)C(=O)O1 109266494 SVAOMOXYUFPORO-SSDOTTSWSA-N 156.137 -0.133 50 30 ABGC OB(O)c1c[nH]c2cccnc12 238615144 NMZOGEYZYZSRLT-UHFFFAOYSA-N 161.957 -0.757 50 30 ABGC NCCOS(=O)(=O)S 38646728 QKSDVFYLKRDMEA-UHFFFAOYSA-N 157.216 -0.864 50 30 ABGC N#C/C(C(N)=O)=C1\C=NC=CN1 223753412 CKSDOEFIXOLLQL-WAYWQWQTSA-N 162.152 -0.605 50 30 ABGC NC(=O)N(CC(=O)O)N=O 5178420 JWFMCQPAQYKFDP-UHFFFAOYSA-N 147.090 -0.867 50 30 ABGC N#Cc1cccc(Cl)c1B(O)O 199026811 OSEIMDPWVFJJQA-UHFFFAOYSA-N 181.387 -0.109 50 30 ABGC COc1ncc(C)c(B(O)O)c1C 220120103 XQNSEAHAVAFQPT-UHFFFAOYSA-N 181.000 -0.613 50 30 ABGC BrC[C@H]1CNCCN1 39115020 JMXRJFNILDSRET-YFKPBYRVSA-N 179.061 -0.057 50 30 ABGC O=C=NC1CCS(=O)(=O)CC1 62822047 JCPPUJQADFCQBQ-UHFFFAOYSA-N 175.209 -0.101 50 30 ABGC C[C@@H](S)C(=O)NN 32155862 QFRGFCPPDRVHER-UWTATZPHSA-N 120.177 -0.705 50 30 ABGC COC(=O)/C(C=O)=C/N(C)C 104457929 LQKDIBJFURSRBZ-GQCTYLIASA-N 157.169 -0.196 50 30 ABGC OB(O)c1cc(Cl)c2cn[nH]c2c1 642881788 AHJKQJJHQGEJOK-UHFFFAOYSA-N 196.402 -0.104 50 30 ABGC COC[C@H](O)C#N 114065076 ZTGYDHMYFQUFMT-SCSAIBSYSA-N 101.105 -0.483 50 30 ABGC O=C(OO)C(=O)n1ccnc1 100054026 FSGNPBGZCFDHJF-UHFFFAOYSA-N 156.097 -0.461 50 30 ABGC O=C(CBr)NCCO 13514327 FSFIGNVAEPSXMY-UHFFFAOYSA-N 182.017 -0.510 50 30 ABGC NNC(=O)CC(F)(F)F 22177352 SIBFPPHRYSRRKB-UHFFFAOYSA-N 142.080 -0.071 50 30 ABGC in-vitro COc1ccc(B(O)O)s1 196947489 OODNCJSCAOATOX-UHFFFAOYSA-N 157.987 -0.564 50 30 ABGC NNC(=O)O 64624369 OWIUPIRUAQMTTK-UHFFFAOYSA-N 76.055 -0.872 50 30 ABGC in-vitro C#CC(=O)OC(=O)C#C 147676713 JOCOFYRALUROTH-UHFFFAOYSA-N 122.079 -0.677 50 30 ABGC in-vitro OB(O)c1cccnc1C1CC1 238629020 GXCYVRRLOCLJJC-UHFFFAOYSA-N 162.985 -0.361 50 30 ABGC COC[C@@H](O)C#N 114065074 ZTGYDHMYFQUFMT-BYPYZUCNSA-N 101.105 -0.483 50 30 ABGC O=C(O)C[C@H]1NC(=O)OC1=O 111414316 XIEMOTJBRREIBH-UWTATZPHSA-N 159.097 -0.904 50 30 ABGC COC(=O)C1CC(B(O)O)C1 306283203 BPWBIMHRPOOCOF-UHFFFAOYSA-N 157.962 -0.588 50 30 ABGC C[C@H]1O[C@H](C)C(=O)OC1=O 146206207 SVIAAUKJQZPUCA-QWWZWVQMSA-N 144.126 -0.137 50 30 ABGC O=C(NCB(O)O)c1ccccc1 195524291 WMIKIKOIDGVEQQ-UHFFFAOYSA-N 178.984 -0.572 50 30 ABGC OB(O)c1ncc2ccccc2n1 198844671 VPKYGCUWQKGESG-UHFFFAOYSA-N 173.968 -0.690 50 30 ABGC CCO[C@H]1C[C@@H]1C(=O)NN 306344372 DKNWKLHLKDFWLZ-WHFBIAKZSA-N 144.174 -0.599 50 30 ABGC O=CC(=O)C(=O)Br 39125727 PELQXMHYHAGFER-UHFFFAOYSA-N 164.942 -0.324 50 30 ABGC O=c1[nH]cc(COO)c(=O)[nH]1 95863691 MXVRXIGBAGNOJF-UHFFFAOYSA-N 158.113 -0.947 50 30 ABGC N#C[C@@]1(O)CCOC1 109270052 ZWPMBJQNZNDJDU-YFKPBYRVSA-N 113.116 -0.339 50 30 ABGC NNC(=O)N1CCCC1 36948150 UHVZEOBQFWGPRN-UHFFFAOYSA-N 129.163 -0.335 50 30 ABGC C[C@H]1OCC[C@H]1C(=O)NN 86756322 CTMNWXWTRCEVHF-RFZPGFLSSA-N 144.174 -0.599 50 30 ABGC CCO/C=C(\C#N)C(N)=O 1699241 ZLVJIUUJDJDJQG-SNAWJCMRSA-N 140.142 -0.084 50 30 ABGC N[C@@H](CBr)C(=O)O 13546482 ORQLXCMGAMWKMJ-REOHCLBHSA-N 167.990 -0.207 50 30 ABGC CCN(C)c1cccc(B(O)O)c1 238240441 ZIOJESHADFJRMC-UHFFFAOYSA-N 179.028 -0.178 50 30 ABGC CC(C)O[C@]1(C(=O)NN)CCOC1 306977054 ZDFIDNUTTAADSM-MRVPVSSYSA-N 188.227 -0.440 50 30 ABGC O=C(CCl)OCCOCCO 5113645 CAWRWIWCXWVNCB-UHFFFAOYSA-N 182.603 -0.223 50 30 ABGC NNC(=O)c1cnns1 5784141 DHTBORBAEQJWLZ-UHFFFAOYSA-N 144.159 -0.858 50 30 ABGC OB(O)c1ccc(F)c(S)c1 604934447 IYSTYUCARWIGQO-UHFFFAOYSA-N 171.989 -0.206 50 30 ABGC N#CC[C@@H]1C[C@H]1C(=O)NN 39063794 LHZOGWHIHRFFDZ-RFZPGFLSSA-N 139.158 -0.474 50 30 ABGC CCC#Cc1cncc(B(O)O)c1 205463683 RNCOQYPWELASID-UHFFFAOYSA-N 174.996 -0.477 50 30 ABGC C[C@@]1(C(=O)NN)CCCO1 87229728 LRIOIKZZBQCWHK-LURJTMIESA-N 144.174 -0.455 50 30 ABGC OB(O)c1cncnc1C(F)(F)F 206061165 LOZOSZJKDACYGH-UHFFFAOYSA-N 191.905 -0.825 50 30 ABGC C[Si](C)(OCCO)OCCO 195751606 VEXAWNUFZZYOCZ-UHFFFAOYSA-N 180.276 -0.294 50 30 ABGC CCO[C@@H]1C[C@@H]1C(=O)NN 306344368 DKNWKLHLKDFWLZ-CRCLSJGQSA-N 144.174 -0.599 50 30 ABGC O=C1NC(=O)[C@@H](CCCl)N1 39133115 SMLNOLMFKFBXMS-GSVOUGTGSA-N 162.576 -0.177 50 30 ABGC CS(=O)(=O)SC[C@H](N)C(=O)O 2387122 WQGAHEAQVIFZHB-VKHMYHEASA-N 199.253 -0.909 50 30 ABGC in-vitro Cc1cncc(C)c1B(O)O 206071368 TVRWVEKQFGKRPB-UHFFFAOYSA-N 150.974 -0.622 50 30 ABGC C[C@@](N)(/C=C/C#N)C(=O)O 39072770 BOBWTUWITJQVKB-YRFDSLTASA-N 140.142 -0.132 50 30 ABGC NC(=O)CC(=O)CCl 33506438 VCPNLOMAQUZMBY-UHFFFAOYSA-N 135.550 -0.330 50 30 ABGC O=C1OC(=O)[C@H]2C=C[C@H]12 115969142 XREQZAHSEPNASW-IMJSIDKUSA-N 124.095 -0.128 50 30 ABGC CC(=O)N(N)C(=N)CCl 140735027 RVQISEHTNWZBQW-UHFFFAOYSA-N 149.581 -0.075 50 30 ABGC Cc1cnccc1C(=O)NN 6523517 HHZDNZXTCHLEDT-UHFFFAOYSA-N 151.169 -0.006 50 30 ABGC C=CC(=O)Nc1ccc(B(O)O)cc1 196201032 JILCNOLYVKMITP-UHFFFAOYSA-N 190.995 -0.509 50 30 ABGC O=C=N[C@H]1CCOC1=O 149213499 UPVFLZAJJGFECS-BYPYZUCNSA-N 127.099 -0.362 50 30 ABGC CO[C@H](C)[C@@H](O)C#N 306705239 KRMABMQWRNWJQS-UHNVWZDZSA-N 115.132 -0.094 50 30 ABGC in-vitro NNC(=O)NCC1CC1 36948183 CYSBNZFHSKCRIG-UHFFFAOYSA-N 129.163 -0.431 50 30 ABGC in-vitro C[C@@]1(O)C[C@@](C)(O)OO1 95720895 ODQWDBNAMVRLSR-WHFBIAKZSA-N 134.131 -0.245 50 30 ABGC CC(=O)OCCN=C=O 39403522 RVSDMDPSGIXPSN-UHFFFAOYSA-N 129.115 -0.115 50 30 ABGC in-vitro O=C1C[C@H](C(=O)Cl)C(=O)O1 100198862 OJMZQYGIPTULAQ-UWTATZPHSA-N 162.528 -0.159 50 30 ABGC Nc1nc(O)nc(CCl)n1 104687069 KYRJXVOBCILDCA-UHFFFAOYSA-N 160.564 -0.102 50 30 ABGC O=c1[nH]ccc2ccc(B(O)O)cc12 217394745 YVUAXDZHRDWMBL-UHFFFAOYSA-N 188.979 -0.792 50 30 ABGC Cc1noc2cccc(B(O)O)c12 642881832 QCWDPVWVMHWWOA-UHFFFAOYSA-N 176.968 -0.184 50 30 ABGC NCCCNS(=O)(=O)CCl 72266584 CUUJNDCPITUMQE-UHFFFAOYSA-N 186.664 -0.549 50 30 ABGC in-vitro COC(=O)[C@H]1CCN1C(=O)CCl 39055137 LXYNWVKWWZBJOM-RXMQYKEDSA-N 191.614 -0.001 50 30 ABGC C[Si](O)(O)c1ccccc1 195764474 RBSBUSKLSKHTBA-UHFFFAOYSA-N 154.241 -0.050 50 30 ABGC O=NNC(=O)N(CCO)CCCl 5113587 RWORFWDRLARUMU-UHFFFAOYSA-N 195.606 -0.090 50 30 ABGC O=C(O)CCC1=CC(=O)OC1=O 238649302 KNNKTJWAHSFFHT-UHFFFAOYSA-N 170.120 -0.139 50 30 ABGC N=C(N)NCCC[C@H](Cl)C(=O)O 2522634 PVHFNSMJNXJUNM-BYPYZUCNSA-N 193.634 -0.058 50 30 ABGC C[C@H](N)C(=O)NCCCl 1598089 TVHVPGCACWTSSZ-BYPYZUCNSA-N 150.609 -0.311 50 30 ABGC NNC(=O)c1cccc(C(=O)O)c1 75848480 QPUVFEMYORGPAE-UHFFFAOYSA-N 180.163 -0.012 50 30 ABGC Cc1ncsc1B(O)O 575460672 UDIRRWFNCBQYII-UHFFFAOYSA-N 142.976 -0.869 50 30 ABGC COc1cnc(C)c(B(O)O)c1 238401177 UUQLQOMPUSEZRL-UHFFFAOYSA-N 166.973 -0.922 50 30 ABGC O=C1C[C@]2(CCOC2)C(=O)O1 106855003 SVAOMOXYUFPORO-ZETCQYMHSA-N 156.137 -0.133 50 30 ABGC CO[Si]1(OC)CCCN1CCN 201194204 TZBLRTMGLVRDRL-UHFFFAOYSA-N 190.319 -0.118 50 30 ABGC CCc1cc(C(=O)NN)no1 39064954 KRYPKOCGGJVFGO-UHFFFAOYSA-N 155.157 -0.160 50 30 ABGC OB(O)C(F)(F)F 196737015 WXJNZXZAXNWRDN-UHFFFAOYSA-N 113.831 -0.439 50 30 ABGC NNC(=O)c1cccc(CO)n1 39119586 MAPYLMRFBOYDNS-UHFFFAOYSA-N 167.168 -0.823 50 30 ABGC CN1CCN/C1=C\C#N 38856430 BLKQRQGYNVGYIL-QHHAFSJGSA-N 123.159 -0.114 50 30 ABGC O[C@H](CCl)CN1CCOCC1 34179778 IWZJQGIFUBWZAE-SSDOTTSWSA-N 179.647 -0.082 50 30 ABGC NNC(=O)c1ccc(CO)o1 34925258 XIEOPLTYTSHQCC-UHFFFAOYSA-N 156.141 -0.625 50 30 ABGC in-vitro N#C[C@@]1(O)CCNC1 238695822 AOUPPJMJIDURRA-YFKPBYRVSA-N 112.132 -0.766 50 30 ABGC N#CC1=CCC[C@@H]2C(=O)NCCN12 39114159 KKQRWVNCZSIBOU-MRVPVSSYSA-N 177.207 -0.012 50 30 ABGC OB(O)c1cccc(-c2cn[nH]c2)c1 206057425 QBDJJDPLGPHNJV-UHFFFAOYSA-N 187.995 -0.244 50 30 ABGC O=C1CCc2ccc(B(O)O)cc2N1 238647577 LYXZJNXRNLUJTR-UHFFFAOYSA-N 190.995 -0.749 50 30 ABGC OB(O)c1cnc(F)cc1F 238634577 JGBKSAXHGZBWTK-UHFFFAOYSA-N 158.900 -0.960 50 30 ABGC CC(=O)C(=O)/C=C/C=O 39068219 IBESTNWVPUXDLK-NSCUHMNNSA-N 126.111 -0.100 50 30 ABGC C[C@@H](Cl)[C@H](O)CO 6036921 CWHYTESDVACLIN-QWWZWVQMSA-N 124.567 -0.033 50 30 ABGC C[N+](C)(CCO)C[C@H](O)CCl 33607880 RAPPYHUXZBSYHZ-SSDOTTSWSA-N 182.671 -0.345 50 30 ABGC C[C@H](Cl)[C@@H](O)CO 6030209 CWHYTESDVACLIN-IMJSIDKUSA-N 124.567 -0.033 50 30 ABGC C[C@@H]1CC[C@H](C(=O)NN)O1 88140562 MGSDHAQOZRTZLZ-RFZPGFLSSA-N 144.174 -0.456 50 30 ABGC CC(=O)NCCOS(=O)(=O)S 38647655 NGRPMXKHVHTKEY-UHFFFAOYSA-N 199.253 -0.686 50 30 ABGC NNC(=O)NCC(F)F 148013191 UEAKYNSEGNWLQZ-UHFFFAOYSA-N 139.105 -0.576 50 30 ABGC NNC(=O)[C@@H]1C[C@H]2CC[C@H]1O2 202820378 NKDCWTSADCEJSC-HSUXUTPPSA-N 156.185 -0.456 50 30 ABGC CCO[C@]1(C(=O)NN)CCOC1 306954776 OYLWPCSEEQYTLY-SSDOTTSWSA-N 174.200 -0.828 50 30 ABGC CCOC(=O)C(C#N)=C1NC=CN1 96330802 SSPZRJVJISIOSI-UHFFFAOYSA-N 179.179 -0.051 50 30 ABGC NC(=O)CN=C=S 19840559 LXDZRHJIMQYSSD-UHFFFAOYSA-N 116.145 -0.426 50 30 ABGC in-vitro CC(F)(F)C(=O)NN 202684557 SRTQHDWTGJDJQM-UHFFFAOYSA-N 124.090 -0.369 50 30 ABGC NS(=O)(=O)CBr 100545554 WKNONNGLPOBGEZ-UHFFFAOYSA-N 174.019 -0.373 50 30 ABGC in-vitro CNC(=O)NNC(=O)c1cccnc1 164629 AMQGOPDTAKOALU-UHFFFAOYSA-N 194.194 -0.345 50 30 ABGC ON=Cc1cccc(B(O)O)c1 301054825 MAJVYIIPEHMBDV-UHFFFAOYSA-N 164.957 -0.826 50 30 ABGC OC(O)OCCCl 33605973 VHCHUZXKUGQCMJ-UHFFFAOYSA-N 126.539 -0.490 50 30 ABGC [C-]#[N+]Cc1nnn(C)n1 2265385142 HDPNTNSQZYFCBR-UHFFFAOYSA-N 123.119 -0.371 50 30 ABGC O=C1C[C@@H](C(=O)Cl)C(=O)O1 100198869 OJMZQYGIPTULAQ-REOHCLBHSA-N 162.528 -0.159 50 30 ABGC OB(O)c1cc(Br)no1 199617613 RBCPJLDDNZPZMY-UHFFFAOYSA-N 191.777 -0.883 50 30 ABGC COCCCc1ccc(B(O)O)cc1 1857782820 FXRVCBBLRHWKMM-UHFFFAOYSA-N 194.039 -0.055 50 30 ABGC CCCc1ccc(B(O)O)cn1 214944282 LZVLCXUDVGIKLK-UHFFFAOYSA-N 165.001 -0.286 50 30 ABGC O=S1(=O)CCN(CCCl)CC1 42372930 KWGFISNERABFPJ-UHFFFAOYSA-N 197.687 -0.044 50 30 ABGC NNC(=O)c1cn2c(n1)CCCC2 138088027 RQEGWFFVZVFOLN-UHFFFAOYSA-N 180.211 -0.177 50 30 ABGC COC(=O)[C@H](CN=C=O)N=C=O 100135890 GWZVGJMGGCUZAY-YFKPBYRVSA-N 170.124 -0.800 50 30 ABGC O=Cc1ccc2cc(B(O)O)[nH]c2c1 1082545760 GSIPCUHQDMMCFB-UHFFFAOYSA-N 188.979 -0.340 50 30 ABGC N#C[C@]1(O)CCOC1 109270050 ZWPMBJQNZNDJDU-RXMQYKEDSA-N 113.116 -0.339 50 30 ABGC COC[C@@H]1CCO[C@@H]1C(=O)NN 306969452 PQKKJNOVCIXWRD-WDSKDSINSA-N 174.200 -0.972 50 30 ABGC CCC(CC)NC(=O)C(=O)NN 36948165 CAOQAESCAZIIQL-UHFFFAOYSA-N 173.216 -0.719 50 30 ABGC in-vitro Cn1c(=O)on(C(=O)Cl)c1=O 39056535 DDSPLWQXZXDOKH-UHFFFAOYSA-N 178.531 -0.653 50 30 ABGC COCCOCCN=C=O 59510077 YUXNGTNNESSITC-UHFFFAOYSA-N 145.158 -0.015 50 30 ABGC in-vitro C[C@@H]1[C@H](C(=O)NN)CCCN1C 306874694 AEIMABWTKHRGKJ-RNFRBKRXSA-N 171.244 -0.293 50 30 ABGC C[C@@H](N)C(=O)NCCCl 6491435 TVHVPGCACWTSSZ-SCSAIBSYSA-N 150.609 -0.311 50 30 ABGC CS(=O)(=O)CN=C=O 69714337 KLBXRKHTNWQTNR-UHFFFAOYSA-N 135.144 -0.676 50 30 ABGC in-vitro CO[Si](=O)O 196428649 LZCGXIDLIBLGTF-UHFFFAOYSA-N 92.126 -0.960 50 30 ABGC CCO[C@@H]1C[C@H]1C(=O)NN 306344370 DKNWKLHLKDFWLZ-RFZPGFLSSA-N 144.174 -0.599 50 30 ABGC OB(O)c1cc2cnc(Cl)nc2[nH]1 642881809 INRCEJSVUYVXSC-UHFFFAOYSA-N 197.390 -0.709 50 30 ABGC CC(=O)N1CCC[C@@H](C(=O)NN)[C@H]1C 306884300 LTNXCIGYTAHANX-HTRCEHHLSA-N 199.254 -0.377 50 30 ABGC Cc1cc(C(=O)NN)c(O)cn1 39122341 KQBHHNXKKFJQSD-UHFFFAOYSA-N 167.168 -0.301 50 30 ABGC C[C@]12N=NC[C@H]1C(=O)OC2=O 100223366 FKFFKQNUCVETTQ-DZSWIPIPSA-N 154.125 -0.090 50 30 ABGC NNC(=O)[C@H]1CCC[C@@H]1O 34346182 WJADOCJMCWWZQH-WHFBIAKZSA-N 144.174 -0.863 50 30 ABGC O=S1(=O)C[C@@H]1Cl 96331836 KYLJOEYGEVFAFF-UWTATZPHSA-N 126.564 -0.020 50 30 ABGC OB(O)c1cccn2ccnc12 198961767 FBWJOINFQOZYAC-UHFFFAOYSA-N 161.957 -0.986 50 30 ABGC N[C@]1(C(=O)O)C[C@@H]1Cl 39082999 VDXLZOGWWLSTTC-ZAFYKAAXSA-N 135.550 -0.220 50 30 ABGC C[C@@](O)(C#N)CO 212798627 LVWXFBPEZPFFAI-SCSAIBSYSA-N 101.105 -0.747 50 30 ABGC O=C=NS(=O)(=O)CCCl 5178733 GIWHJVQUZDWFDI-UHFFFAOYSA-N 169.589 -0.109 50 30 ABGC Cn1cnc(C(=O)NN)c1 39063936 JZALUCSJWXCVLG-UHFFFAOYSA-N 140.146 -0.976 50 30 ABGC COC(=O)[C@@H](CN=C=O)N=C=O 100135885 GWZVGJMGGCUZAY-RXMQYKEDSA-N 170.124 -0.800 50 30 ABGC Cc1[nH]nc2cc(F)c(B(O)O)cc12 716784781 UXKWQTDYVNGSRS-UHFFFAOYSA-N 193.974 -0.310 50 30 ABGC NNC(=O)c1ncccc1N 39119619 LSJIEYHLDAINEC-UHFFFAOYSA-N 152.157 -0.733 50 30 ABGC C[C@@H]1OCC[C@@H]1C(=O)NN 86756328 CTMNWXWTRCEVHF-WHFBIAKZSA-N 144.174 -0.599 50 30 ABGC CCC[Si](O)(O)O 195762068 VYAMDNCPNLFEFT-UHFFFAOYSA-N 122.196 -0.688 50 30 ABGC O=C(Cl)C1=CS(=O)(=O)OC1=O 39057066 QIWYCYIXIWZDOJ-UHFFFAOYSA-N 196.567 -0.478 50 30 ABGC CNCS(=O)(=O)S 104403233 KOBLWZJPXTVMEI-UHFFFAOYSA-N 141.217 -0.577 50 30 ABGC CN1CCC(=NNC(=O)C#N)CC1 138050760 SCJDFQPJNVYONW-UHFFFAOYSA-N 180.211 -0.292 50 30 ABGC N[C@]1(C(=O)O)C[C@H]1Cl 39082997 VDXLZOGWWLSTTC-VVJJHMBFSA-N 135.550 -0.220 50 30 ABGC O=CC=C1NC=CN1 39136844 DBXMYUMBAJTMRU-UHFFFAOYSA-N 110.116 -0.309 50 30 ABGC Cc1n[nH]c2ncc(C(=O)NN)cc12 38342312 OXPDNXMPZBNLPB-UHFFFAOYSA-N 191.194 -0.130 50 30 ABGC O=c1[nH]ccc2cc(B(O)O)ccc12 222896359 OZPWJSUCIZROJZ-UHFFFAOYSA-N 188.979 -0.792 50 30 ABGC COc1c(B(O)O)cccc1[N+](=O)[O-] 642881807 IEIMUXZCPRSIDE-UHFFFAOYSA-N 196.955 -0.717 50 30 ABGC N[C@H](CO)CCl 104600748 YNTAOEPAYSOYRR-VKHMYHEASA-N 109.556 -0.455 50 30 ABGC OB(O)[C@H]1CC1(F)F 307167188 QWZSRHCUSWEFQW-REOHCLBHSA-N 121.879 -0.132 50 30 ABGC O=C(Cl)C1CN([N+](=O)[O-])C1 39056194 CDNKEPQQJGGIRY-UHFFFAOYSA-N 164.548 -0.125 50 30 ABGC OB(O)[C@H]1CCCNC1 196698012 KOVMPQUWDMHCQP-YFKPBYRVSA-N 128.968 -0.787 50 30 ABGC Cc1nc(N)c(C(=O)NN)nc1C 45814521 ZFVYOJWDIJCYJA-UHFFFAOYSA-N 181.199 -0.721 50 30 ABGC CO[C@@H](C)[C@H](O)C#N 306705237 KRMABMQWRNWJQS-CRCLSJGQSA-N 115.132 -0.094 50 30 ABGC in-vitro OB(O)c1cccc2nccnc12 198487692 AZUVFYYLVPQRRL-UHFFFAOYSA-N 173.968 -0.690 50 30 ABGC C[C@@H](O)[C@@H]1NC(=O)OC1=O 100066634 HUKWNEDRRBXWKG-GBXIJSLDSA-N 145.114 -0.998 50 30 ABGC C[C@@]1(O)C[C@](C)(O)OO1 95720890 ODQWDBNAMVRLSR-SYDPRGILSA-N 134.131 -0.245 50 30 ABGC N[C@H](CBr)C(=O)O 13546484 ORQLXCMGAMWKMJ-UWTATZPHSA-N 167.990 -0.207 50 30 ABGC CCOc1oc(C(=O)NN)nc1C 95348317 XXNZSELMNANIQW-UHFFFAOYSA-N 185.183 -0.015 50 30 ABGC in-vitro NS(=O)(=O)CCCl 59835038 GRXZPSDBHFWQRM-UHFFFAOYSA-N 143.595 -0.486 50 30 ABGC C[C@H](S)C(=O)NN 32155866 QFRGFCPPDRVHER-REOHCLBHSA-N 120.177 -0.705 50 30 ABGC CCOC(=O)/C(C#N)=C/NN 1757127 LRXLKHUITSXGHG-SNAWJCMRSA-N 155.157 -0.580 50 30 ABGC N=C(N)NCCC[C@@H](Cl)C(=O)O 4534385 PVHFNSMJNXJUNM-SCSAIBSYSA-N 193.634 -0.058 50 30 ABGC Cc1coc(B(O)O)c1 195821866 ZVCQZLAIBXKVFQ-UHFFFAOYSA-N 125.920 -0.732 50 30 ABGC Cc1nc(NC(=O)NN)no1 95347687 SXYBOFXHNNOCEJ-UHFFFAOYSA-N 157.133 -0.627 50 30 ABGC CCCCc1ncncc1B(O)O 198083979 IJENVCJCQXKSEF-UHFFFAOYSA-N 180.016 -0.501 50 30 ABGC C1=COON1 82002557 BWCDLEQTELFBAW-UHFFFAOYSA-N 73.051 -0.076 50 30 ABGC COC(=O)[C@@H]1CCN1C(=O)CCl 39055136 LXYNWVKWWZBJOM-YFKPBYRVSA-N 191.614 -0.001 50 30 ABGC CC(C)c1ccc(B(O)O)cn1 214944343 BOEITCPLEOEZLF-UHFFFAOYSA-N 165.001 -0.115 50 30 ABGC C[C@H](O)C(=O)/C=C\C=O 39068362 NFDUHTIWSCMVFM-KQLGLEPJSA-N 128.127 -0.309 50 30 ABGC NNC(=O)c1n[nH]c(Cl)n1 95830066 OSMGHTUHZGBNRU-UHFFFAOYSA-N 161.552 -0.938 50 30 ABGC N#CC1=C(N)SCC1=O 104588499 RAQMKCUPJOUMBI-UHFFFAOYSA-N 140.167 -0.004 50 30 ABGC COc1cccc(N(C)C)c1B(O)O 195787868 STTOLIHGCZMUGV-UHFFFAOYSA-N 195.027 -0.559 50 30 ABGC NNC(=O)[C@H]1CCCCO1 39064529 AKFYOJKEXXUGPN-RXMQYKEDSA-N 144.174 -0.455 50 30 ABGC in-vitro Cc1nccnc1C(=O)NN 39064798 PMIPWPKDXVCJNL-UHFFFAOYSA-N 152.157 -0.611 50 30 ABGC Cn1cc(B(O)O)c(C(F)F)n1 719342759 FLANCYNWWFHCAO-UHFFFAOYSA-N 175.931 -0.963 50 30 ABGC O=C1N[C@@H](CS)C(=O)O1 59728967 USAOVMCIRGPAQF-REOHCLBHSA-N 147.155 -0.449 50 30 ABGC CC1(C)OCC(=O)OC1=O 140851818 BLBUWBOUFGDIIM-UHFFFAOYSA-N 144.126 -0.135 50 30 ABGC CCc1nc(Cl)ccc1B(O)O 238277545 LQXQVYXSPSRRFN-UHFFFAOYSA-N 185.419 -0.023 50 30 ABGC CC(=O)NC(=O)N(C)N=O 5160134 KCVSUTDQYYYPFT-UHFFFAOYSA-N 145.118 -0.144 50 30 ABGC OB(O)c1cnn(CC(F)(F)F)c1 200761374 VHDBEYOBWQKKMY-UHFFFAOYSA-N 193.921 -0.875 50 30 ABGC CCC(O)(CC)CC(=O)NN 1601973 AQVYVKUTXFBGBG-UHFFFAOYSA-N 160.217 -0.083 50 30 ABGC C[C@]1(CCl)NC(=O)NC1=O 104730923 JKVZBLMUJSAFQZ-RXMQYKEDSA-N 162.576 -0.177 50 30 ABGC N#C/C(C(N)=O)=C1/CCCN1 75539126 PNSOOZYFPPEEDN-AATRIKPKSA-N 151.169 -0.367 50 30 ABGC O=C1NCCO[C@H]1CBr 685945775 YVQBJYBFTFUXMQ-BYPYZUCNSA-N 194.028 -0.104 50 30 ABGC NNC(=O)n1cccc1 34526854 USPPYQNUHCYDKW-UHFFFAOYSA-N 125.131 -0.081 50 30 ABGC CN(C)CCCNC(=O)NN 34558282 CKAIAVAGPUXCQZ-UHFFFAOYSA-N 160.221 -0.889 50 30 ABGC CN1C(=O)CN(C(=O)Cl)CC1=O 39056880 UQXAMTDBIHVFBP-UHFFFAOYSA-N 190.586 -0.354 50 30 ABGC COC(=O)CC[C@H]1NC(=O)OC1=O 100045952 JRZZMWDRALHNFH-SCSAIBSYSA-N 187.151 -0.425 50 30 ABGC OB(O)c1ccc2scnc2c1 196671745 WAHQRIKMSIJALP-UHFFFAOYSA-N 179.009 -0.024 50 30 ABGC Cc1cc(B(O)O)n(C(C)C)n1 206063560 VAQGAXRRDOCBLR-UHFFFAOYSA-N 168.005 -0.548 50 30 ABGC NNC(=O)CN1CCC(F)(F)CC1 404793196 PNUKARXDXPIAIZ-UHFFFAOYSA-N 193.197 -0.293 50 30 ABGC CC(=O)c1cc(F)cc(B(O)O)c1 204179170 ODPFOSNNDQHWMM-UHFFFAOYSA-N 181.959 -0.292 50 30 ABGC O=S(=O)(O)OC[C@H](O)CCl 33610849 PKHSYECOARTNJZ-GSVOUGTGSA-N 190.604 -0.595 50 30 ABGC Nc1ccc(B(O)O)c(Cl)c1 203571305 ZDNYEXMGPJHBQY-UHFFFAOYSA-N 171.392 -0.398 50 30 ABGC C[C@@]1(CCl)NC(=O)NC1=O 104730922 JKVZBLMUJSAFQZ-YFKPBYRVSA-N 162.576 -0.177 50 30 ABGC CC(=O)N1C(=O)OC(=O)[C@@H]1C 100220587 KOKJQPWPRPYFKF-VKHMYHEASA-N 157.125 -0.100 50 30 ABGC O=C(OO)C(=O)OO 111428361 ADRVRLIZHFZKFE-UHFFFAOYSA-N 122.032 -0.981 50 30 ABGC O[C@@H](CCl)CN1CCOCC1 34179779 IWZJQGIFUBWZAE-ZETCQYMHSA-N 179.647 -0.082 50 30 ABGC CCOC(=O)C[C@@H](O)C#N 100055487 XWYWOPKTNJPXHY-RXMQYKEDSA-N 143.142 -0.176 50 30 ABGC CC(=O)NNC(=O)[C@H](C)Cl 36819470 XAWXRQDEZQZNHN-VKHMYHEASA-N 164.592 -0.219 50 30 ABGC in-vitro CCOC(=O)C/C=N/NC(N)=O 100944105 FJDSLLZMUFNXHB-XBXARRHUSA-N 173.172 -0.406 50 30 ABGC C#CC[C@H]1NC(=O)OC1=O 104606959 KDMCLTUPWGQGCA-SCSAIBSYSA-N 139.110 -0.355 50 30 ABGC COCC(=O)O/N=C(\N)CCl 95347683 XJWXGWDONQAUJS-UHFFFAOYSA-N 180.591 -0.313 50 30 ABGC in-vitro Cc1cc(B(O)O)c(C)cc1C#N 223625959 NDTLSKWEURHZNJ-UHFFFAOYSA-N 174.996 -0.145 50 30 ABGC BrC[C@@H]1CNCCN1 39115019 JMXRJFNILDSRET-RXMQYKEDSA-N 179.061 -0.057 50 30 ABGC Cn1nc(CCl)[nH]c1=O 95218214 IFLSUFKQXHMHKM-UHFFFAOYSA-N 147.565 -0.153 50 30 ABGC in-vitro CNC(=O)CSS(=O)(=O)O 34065205 MTKGHICUADPSCI-UHFFFAOYSA-N 185.226 -0.732 50 30 ABGC OB(O)c1cc(Cl)nnc1Cl 642881830 POBFCOUNBUSRRW-UHFFFAOYSA-N 192.798 -0.537 50 30 ABGC CCO[C@@]1(C(=O)NN)CCOC1 306954777 OYLWPCSEEQYTLY-ZETCQYMHSA-N 174.200 -0.828 50 30 ABGC OB(O)c1ccc2c(c1)CCNC2 221550167 DPEBCKUIHCZCKS-UHFFFAOYSA-N 177.012 -0.988 50 30 ABGC COc1cc(B(O)O)cc2c1OCO2 195915080 FNYVGOCHXURZQH-UHFFFAOYSA-N 195.967 -0.896 50 30 ABGC NC(=O)NNc1cccc(C(N)=O)c1 138558560 YKPHVZILPQWMNS-UHFFFAOYSA-N 194.194 -0.219 50 30 ABGC CNNC(C)=O 5160326 OMMMMWZZJZZMLV-UHFFFAOYSA-N 88.110 -0.743 50 30 ABGC NC(=O)c1cn(CCCl)nn1 253185603 QHFYUPWTDPWTLH-UHFFFAOYSA-N 174.591 -0.384 50 30 ABGC CCS(=O)(=O)N=C=O 39471512 SFWQPYSIXMKRKF-UHFFFAOYSA-N 135.144 -0.328 50 30 ABGC CC(=O)Nc1cncc(C(=O)NN)c1 82163148 YUPHNPNAJKHUTO-UHFFFAOYSA-N 194.194 -0.357 50 30 ABGC in-vitro COCCO[C@H](C)C(=O)NN 72266686 VRHPXNKKNAMDLS-RXMQYKEDSA-N 162.189 -0.972 50 30 ABGC in-vitro COC(=O)[C@H]1C[C@@H]1B(O)O 238338464 RLYQLGPXMSNVBX-IMJSIDKUSA-N 143.935 -0.978 50 30 ABGC NC(=O)[C@H](Cl)C(=O)O 33605979 WRTQHIZEMSJYQK-SFOWXEAESA-N 137.522 -0.836 50 30 ABGC CCc1cc(N(C)C)ncc1B(O)O 200996056 YYKBBFZVNQTPHA-UHFFFAOYSA-N 194.043 -0.610 50 30 ABGC O=Cc1c(Cl)cncc1B(O)O 238636624 VORZWYJJRKXAQZ-UHFFFAOYSA-N 185.375 -0.773 50 30 ABGC O=C(O)C[C@@H]1NC(=O)OC1=O 111414319 XIEMOTJBRREIBH-REOHCLBHSA-N 159.097 -0.904 50 30 ABGC O=C1OC(=O)[C@H]2COC[C@@H]12 49781431 NEOVTTNLKPSNCL-ZXZARUISSA-N 142.110 -0.668 50 30 ABGC OB(O)c1ccc2cnoc2c1 206057999 GWZPDBYKFYDIKE-UHFFFAOYSA-N 162.941 -0.492 50 30 ABGC C[N+](C)(CCO)C[C@@H](O)CCl 33607878 RAPPYHUXZBSYHZ-ZETCQYMHSA-N 182.671 -0.345 50 30 ABGC C[C@@H]1OCC[C@H]1C(=O)NN 86756323 CTMNWXWTRCEVHF-CRCLSJGQSA-N 144.174 -0.599 50 30 ABGC N#C[C@]1(O)CCNC1 238725861 AOUPPJMJIDURRA-RXMQYKEDSA-N 112.132 -0.766 50 30 ABGC CNNC(=O)c1cnc[nH]1 39063945 GWVMUITXTXWVNO-UHFFFAOYSA-N 140.146 -0.726 50 30 ABGC O=C1N=C(C(=O)Cl)CN1 39055942 HMKVAQYFQIDOCG-UHFFFAOYSA-N 146.533 -0.084 50 30 ABGC C[C@]1(O)C[C@](C)(O)OO1 95720897 ODQWDBNAMVRLSR-RFZPGFLSSA-N 134.131 -0.245 50 30 ABGC CCNC(=O)N(C)N 75519435 VIZDBCLFWNSSTA-UHFFFAOYSA-N 117.152 -0.479 50 30 ABGC in-vitro OCCCC/C=C/B(O)O 195832805 FQAFREIIXSZWOK-HWKANZROSA-N 143.979 -0.283 50 30 ABGC COC1(C(=O)NN)CCOCC1 307710263 PAGXPXKDFNXABU-UHFFFAOYSA-N 174.200 -0.828 50 30 ABGC C[C@H]1OCC[C@@H]1C(=O)NN 86756326 CTMNWXWTRCEVHF-UHNVWZDZSA-N 144.174 -0.599 50 30 ABGC O=S1(=O)C[C@H]1Cl 96331837 KYLJOEYGEVFAFF-REOHCLBHSA-N 126.564 -0.020 50 30 ABGC Nc1nc2cc(B(O)O)ccc2s1 196946323 IVLSCLRCPUOHLX-UHFFFAOYSA-N 194.024 -0.442 50 30 ABGC O=C1NC(=O)[C@H](CCCl)N1 39133116 SMLNOLMFKFBXMS-VKHMYHEASA-N 162.576 -0.177 50 30 ABGC CC(=O)C(C)=NNC(=O)CO 307871826 RMVQOXFPROJNNV-UHFFFAOYSA-N 158.157 -0.940 50 30 ABGC CN(C)C(=O)C(=O)Cl 39383767 DJSSLRVAYVVBLQ-UHFFFAOYSA-N 135.550 -0.160 50 30 ABGC OB(O)C1=CCCOC1 203626215 DQAIXHPWEKCVPG-UHFFFAOYSA-N 127.936 -0.655 50 30 ABGC COC(=O)NN=C(C=NO)C=NO 383549785 POTQIVNYAAKQII-UHFFFAOYSA-N 188.143 -0.382 50 30 ABGC COC(=O)C(=C=N)C#N 334139181 CYNWKWAFHSHEMO-UHFFFAOYSA-N 124.099 -0.142 50 30 ABGC in-vitro O=C1OC(=O)[C@H]2CC[C@H]1O2 100502859 BGKUPEWYMBTCJC-QWWZWVQMSA-N 142.110 -0.383 50 30 ABGC in-vitro OB(O)c1cncc(C(F)F)c1 205315509 YMIFVJMBZVKOHA-UHFFFAOYSA-N 172.927 -0.301 50 30 ABGC OB(O)CCl 196773494 AVGSVJIEJHBLOL-UHFFFAOYSA-N 94.306 -0.763 50 30 ABGC N=C(N)CSS(=O)(=O)O 31308767 QRSSTPPWTDEGJW-UHFFFAOYSA-N 170.215 -0.542 50 30 ABGC CN1CCC=C(B(O)O)C1 231376969 ITPPQOZVIYXNOF-UHFFFAOYSA-N 140.979 -0.740 50 30 ABGC CC(C)O[C@@]1(C(=O)NN)CCOC1 306977058 ZDFIDNUTTAADSM-QMMMGPOBSA-N 188.227 -0.440 50 30 ABGC COC(=O)/C(=C\C#N)NC(C)=O 34599192 CWKRIFSHBRVBOH-ZZXKWVIFSA-N 168.152 -0.297 50 30 ABGC NC(=O)[C@@H]1CCN1C(=O)CCl 39054888 ZLPMJCHXWRSESP-BYPYZUCNSA-N 176.603 -0.689 50 30 ABGC OB(O)c1cccc2oncc12 206058026 UIAQPBVTWFLMAK-UHFFFAOYSA-N 162.941 -0.492 50 30 ABGC O=c1[nH]cc(CCCl)c(=O)[nH]1 38865401 GSZVKBSXSVLPCY-UHFFFAOYSA-N 174.587 -0.156 50 30 ABGC CNNC(=O)c1cc(C)on1 2017535 ZFLPNZSUWANLDK-UHFFFAOYSA-N 155.157 -0.153 50 30 ABGC O=C1N[C@H](CS)C(=O)O1 100537335 USAOVMCIRGPAQF-UWTATZPHSA-N 147.155 -0.449 50 30 ABGC CNNC(=O)c1cnccn1 39064819 LWMIIJFFYDXHCD-UHFFFAOYSA-N 152.157 -0.659 50 30 ABGC O=C(O)CC[C@H]1NC(=O)OC1=O 100508189 HREIIWNNSVGCED-GSVOUGTGSA-N 173.124 -0.514 50 30 ABGC COCCO[C@@H](C)C(=O)NN 72266685 VRHPXNKKNAMDLS-YFKPBYRVSA-N 162.189 -0.972 50 30 ABGC in-vitro OB(O)c1cc(Cl)cc2nn[nH]c12 2265347444 XGFCWCMBXBNQGS-UHFFFAOYSA-N 197.390 -0.709 50 30 ABGC CCN(N)C(N)=O 104595161 WFGVMJYASPLBLS-UHFFFAOYSA-N 103.125 -0.739 50 30 ABGC CCOC1NC(C#N)=C(C#N)N1 39132921 GIVCURUJJHVEJQ-UHFFFAOYSA-N 164.168 -0.242 50 30 ABGC NC(=O)N(CCO)N=O 5178798 IVEXWRHLJIZLHF-UHFFFAOYSA-N 133.107 -0.959 50 30 ABGC Cc1noc(N)c1C(=O)NN 39065082 QICWZMDKRDQOAL-UHFFFAOYSA-N 156.145 -0.831 50 30 ABGC CC#Cc1cc(B(O)O)ccn1 238051677 FDARDPTXADHHQH-UHFFFAOYSA-N 160.969 -0.867 50 30 ABGC O=C(CCC(=O)OO)OO 100125148 ADKBGLXGTKOWIU-UHFFFAOYSA-N 150.086 -0.201 50 30 ABGC NNC(=O)[C@@H]1CCCS1 69981595 CXHDBCCCNTZLHF-BYPYZUCNSA-N 146.215 -0.128 50 30 ABGC NNC(=O)[C@H]1CC1(F)F 215802349 QJZCKHZKHGBZRV-UWTATZPHSA-N 136.101 -0.369 50 30 ABGC O=C(CO)CCl 5131930 JWZYQAITGQPZNM-UHFFFAOYSA-N 108.524 -0.213 50 30 ABGC C[C@@H](Cl)[C@@H](O)CO 6036986 CWHYTESDVACLIN-DMTCNVIQSA-N 124.567 -0.033 50 30 ABGC OCCN(CCO)CCCl 40991506 JQICHZWOHQXWGD-UHFFFAOYSA-N 167.636 -0.488 50 30 ABGC OC(O)CCl 3958467 QXCPBNVAQSUDRV-UHFFFAOYSA-N 96.513 -0.464 50 30 ABGC Cn1nnc(CCl)n1 38887771 YGFXNNJIVZUYCL-UHFFFAOYSA-N 132.554 -0.051 50 30 ABGC in-vitro CN(N)C(=O)C1CC1 225164620 WBWJRDHRSVAKQQ-UHFFFAOYSA-N 114.148 -0.272 50 30 ABGC COC(=O)CN(NC(C)=O)C(C)C 45820230 VSAKPZQPWHVFIV-UHFFFAOYSA-N 188.227 -0.079 50 30 ABGC C[C@@H]1CCO[C@@H]1C(=O)NN 96300625 OUQWMKOHAKXSFF-UHNVWZDZSA-N 144.174 -0.599 50 30 ABGC NNC(=O)c1noc2c1COCC2 1329672295 UPHBQNQMBKVLRU-UHFFFAOYSA-N 183.167 -0.649 50 30 ABGC C[C@@H]1O[C@H](C)C(=O)OC1=O 146205797 SVIAAUKJQZPUCA-ZXZARUISSA-N 144.126 -0.137 50 30 ABGC CC(=O)N/N=C(\C)c1nonc1N 7036588 SMKVUFJHVBCUBN-FPYGCLRLSA-N 183.171 -0.488 50 30 ABGC CC(=O)N(C)NC(=O)N(C)C 39081331 AFCLAFOYIVPDKW-UHFFFAOYSA-N 159.189 -0.349 50 30 ABGC COC1=C(C)C(=O)OC1=O 136271580 JAKHWOHOQSDFQJ-UHFFFAOYSA-N 142.110 -0.010 50 30 ABGC NNC(=O)c1ncc[nH]1 4955313 ICBDCZOMGFWNRM-UHFFFAOYSA-N 126.119 -0.987 50 30 ABGC O=C(O)CNC(=O)CBr 39338385 VDMYKLFYXRGJKA-UHFFFAOYSA-N 196.000 -0.418 50 30 ABGC OB(O)c1ccnn1C1CCCC1 206063617 QRLOATHAKIQZLT-UHFFFAOYSA-N 180.016 -0.322 50 30 ABGC C[C@](O)(C#N)CO 212798560 LVWXFBPEZPFFAI-BYPYZUCNSA-N 101.105 -0.747 50 30 ABGC CO[C@@H](C)[C@@H](O)C#N 306705240 KRMABMQWRNWJQS-WHFBIAKZSA-N 115.132 -0.094 50 30 ABGC in-vitro NNC(=O)c1nc[nH]c1F 32136540 RNJPDECIJVMTHC-UHFFFAOYSA-N 144.109 -0.848 50 30 ABGC NNC(=O)[C@@H]1CCN1C1CCOCC1 669371503 BGMANNVORSCIPA-QMMMGPOBSA-N 199.254 -0.770 50 30 ABGC CCCC=NOCC(=O)NN 307933623 WRVHVGPIMDPFAR-UHFFFAOYSA-N 159.189 -0.221 50 30 ABGC COc1cc(Cl)c(B(O)O)cn1 238412243 AGFLAEHANTXNQK-UHFFFAOYSA-N 187.391 -0.577 50 30 ABGC N#CSc1c(N)nc(N)[nH]c1=O 22056681 WXJXCKXWZOPRJT-UHFFFAOYSA-N 183.196 -0.493 50 30 ABGC in-vitro CCS(=O)(=O)CN=C=O 71495147 ABQNDLLDNFTNIQ-UHFFFAOYSA-N 149.171 -0.286 50 30 ABGC NNC(=O)c1sccc1N 80615 GKLNRCFUWGEIHR-UHFFFAOYSA-N 157.198 -0.066 50 30 ABGC O=C(Cl)CNC1=NCCN1 39133112 GIYISCXMLYNLBE-UHFFFAOYSA-N 161.592 -0.699 50 30 ABGC CSc1ncc(C(=O)NN)n1C 168957 NSNZNXCXOFJFDT-UHFFFAOYSA-N 186.240 -0.255 50 30 ABGC CCc1cc(B(O)O)ccc1C(=O)O 196868186 ANVHGPVOLVODNH-UHFFFAOYSA-N 193.995 -0.373 50 30 ABGC in-vitro C[C@]1(C(=O)NN)CCCO1 87229727 LRIOIKZZBQCWHK-ZCFIWIBFSA-N 144.174 -0.455 50 30 ABGC O=C=NC1COC1 82411890 QQWZMVOASAQEEO-UHFFFAOYSA-N 99.089 -0.279 50 30 ABGC CC(=O)OCCNC(=O)CCl 33610818 VQBLXJYMFADQHI-UHFFFAOYSA-N 179.603 -0.096 50 30 ABGC NNC(=O)[C@H]1CCCS1 69981593 CXHDBCCCNTZLHF-SCSAIBSYSA-N 146.215 -0.128 50 30 ABGC O=C1CCC(=O)N1C[C@@H](O)CCl 34327865 FBGLUAUJNCRLIH-YFKPBYRVSA-N 191.614 -0.265 50 30 ABGC NNC(=O)[C@H]1CCN1C1CCOCC1 669371502 BGMANNVORSCIPA-MRVPVSSYSA-N 199.254 -0.770 50 30 ABGC O=C(O)[C@H](Cl)Cn1cncn1 132851239 JKBNOKGHPLYOEL-SCSAIBSYSA-N 175.575 -0.030 50 30 ABGC Cc1noc2ccc(B(O)O)cc12 219766203 NNVYLRGJWAXKQN-UHFFFAOYSA-N 176.968 -0.184 50 30 ABGC C1CO[Si]2(O1)OCCO2 195917520 GMDPHEBLHHFQJC-UHFFFAOYSA-N 148.190 -0.484 50 30 ABGC O=C(O)CC1CC(=O)OC(=O)C1 106841227 NZDOCJDBCZVIDQ-UHFFFAOYSA-N 172.136 -0.059 50 30 ABGC in-vitro CN1CCc2cc(B(O)O)ccc2C1 642881853 WWSGFTNMXMWLPT-UHFFFAOYSA-N 191.039 -0.646 50 30 ABGC N[C@@H](CO)CCl 104600743 YNTAOEPAYSOYRR-GSVOUGTGSA-N 109.556 -0.455 50 30 ABGC CCC(=O)c1ccc(B(O)O)cn1 199486862 HZCPJGDXFAKKGX-UHFFFAOYSA-N 178.984 -0.646 50 30 ABGC OB(O)CC1CC1 257833333 LAYRZCJTJSAWQR-UHFFFAOYSA-N 99.926 -0.131 50 30 ABGC NNC(=O)c1ccc2c(c1)NC(=O)C2 606264222 XHVBUEFWFJRRHU-UHFFFAOYSA-N 191.190 -0.215 50 30 ABGC C#CC[C@@H]1NC(=O)OC1=O 104606965 KDMCLTUPWGQGCA-BYPYZUCNSA-N 139.110 -0.355 50 30 ABGC COc1ccc(C(=O)NN)cn1 37388964 HWKOCEKULBFVOB-UHFFFAOYSA-N 167.168 -0.306 50 30 ABGC OB(O)c1csc(C2CC2)n1 306876201 CSXDLTIJRMQZNZ-UHFFFAOYSA-N 169.014 -0.300 50 30 ABGC Cc1cc(C(=O)NNCCO)no1 1843424 FATLUVZBHLRIQC-UHFFFAOYSA-N 185.183 -0.790 50 30 ABGC O=S(=O)(O)OC[C@@H](O)CCl 33610848 PKHSYECOARTNJZ-VKHMYHEASA-N 190.604 -0.595 50 30 ABGC NCCS[S@@](=O)CCN 215840532 GYVCYNLBWNPSCU-SECBINFHSA-N 168.287 -0.699 50 30 ABGC O=CC1=C(O)CCNC1=O 39061010 JFOPDGBDNHETPE-UHFFFAOYSA-N 141.126 -0.483 50 30 ABGC N#CSN1CCN(C=O)CC1 39113687 GRZISOVLDWQTAC-UHFFFAOYSA-N 171.225 -0.110 50 30 ABGC CNC(=O)NNC(=O)NCCCl 1574278 FBEHXFQFBLYAOC-UHFFFAOYSA-N 194.622 -0.632 50 30 ABGC N[C@H]1CCN(C(=O)CCl)C1 888084952 UYJRMTYPWTUAAL-YFKPBYRVSA-N 162.620 -0.215 50 30 ABGC Cc1ccc2c[nH]nc2c1B(O)O 575440685 MIHHZEXEVOBNKU-UHFFFAOYSA-N 175.984 -0.449 50 30 ABGC O=C(O)[C@@H](Cl)Cn1cncn1 132851038 JKBNOKGHPLYOEL-BYPYZUCNSA-N 175.575 -0.030 50 30 ABGC C[C@@H](O)C(=O)/C=C\C=O 100080735 NFDUHTIWSCMVFM-RLUJCOFPSA-N 128.127 -0.309 50 30 ABGC N#Cc1c(F)cccc1B(O)O 199026203 SJGAIKIHINNTDX-UHFFFAOYSA-N 164.932 -0.623 50 30 ABGC O=C1OC(=O)[C@@H]2OCC[C@H]12 536952362 XSWYJJOVZZIPTD-IUYQGCFVSA-N 142.110 -0.525 50 30 ABGC CCn1nc(C)c(B(O)O)c1C 195914654 VIESZBFTRJWIPG-UHFFFAOYSA-N 168.005 -0.800 50 30 ABGC NCCS[S@](=O)CCN 215840580 GYVCYNLBWNPSCU-VIFPVBQESA-N 168.287 -0.699 50 30 ABGC Cc1cc(B(O)O)cnc1N(C)C 211571397 GCEYVHZLYWAHJO-UHFFFAOYSA-N 180.016 -0.864 50 30 ABGC OB(O)c1ccc2oncc2c1 206057970 AWWOAVSHWZQABB-UHFFFAOYSA-N 162.941 -0.492 50 30 ABGC COC(=O)COCN=C=O 90225710 OBEMWFLDRMIQRA-UHFFFAOYSA-N 145.114 -0.531 50 30 ABGC in-vitro NNC(=O)[C@@H]1CC1(F)F 215802396 QJZCKHZKHGBZRV-REOHCLBHSA-N 136.101 -0.369 50 30 ABGC COc1c(C)cncc1B(O)O 238368720 IHXWXNFBQZABAB-UHFFFAOYSA-N 166.973 -0.922 50 30 ABGC