smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1nccnc1C(=O)N/N=C/c1ccc(C(F)(F)F)cc1 117469 RMKJYPGTHIXSGF-IFRROFPPSA-N 309.251 1.842 50 30 DDGC COc1cc(N/C=C(\C#N)C(=O)NC(C)=O)c(OC)cc1Cl 170832 MJILNTUXXDFIIY-VQHVLOKHSA-N 323.736 1.839 50 30 DDGC O[C@H](CCl)COCCCCCCOC[C@H](O)CCl 5178667 LBJXEKNHZKWYDM-VXGBXAGGSA-N 303.226 1.779 50 30 DDGC COc1cccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])c1 92315 RXRUGDVZHQODSG-UHFFFAOYSA-N 315.285 1.678 50 30 DDGC COc1ccc(-c2n[nH]cc2/C=C(\C#N)S(C)(=O)=O)cc1 111787 KQIAXQAYDHHQQF-NTUHNPAUSA-N 303.343 1.994 50 30 DDGC NNC(=O)c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-] 2577647 LKFDFEIBRPDFTC-UHFFFAOYSA-N 322.224 1.065 50 30 DDGC CNC(=S)NNC(=O)c1csc(Cc2ccsc2)n1 4365803 KOECETOUMHDNOI-UHFFFAOYSA-N 312.445 1.534 50 30 DDGC COCCCNC1=C(C#N)C(=O)N[C@@H]([C@@H]2CC=CCC2)S1 20414035 FYMAMLRHQSQGIK-BXUZGUMPSA-N 307.419 1.893 50 30 DDGC CN(NC(=O)Nc1ccccc1)c1cnn(C)c(=O)c1Cl 92925 YJOYDFUXUSJWFN-UHFFFAOYSA-N 307.741 1.607 50 30 DDGC C[C@]12OC(=O)[C@]1([C@H](O)[C@@H]1C=CCCC1)NC(=O)[C@H]2CCCl 255989722 NGWSFRIPKNWYAO-XBIAIPMCSA-N 313.781 1.133 50 30 DDGC in-vitro CCOC(CC(=O)NNC(=O)c1ccc(Cl)cc1)OCC 2154458 TYSISXUSSBBRIV-UHFFFAOYSA-N 314.769 1.890 50 30 DDGC COC(=O)/C(C#N)=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1 4336141 ZIDQZXJPNHWDOR-WQLSENKSSA-N 317.301 1.511 50 30 DDGC COC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)CBr 209531730 RAPKIBJVSWNAEU-SSDOTTSWSA-N 324.171 1.407 50 30 DDGC NNC(=O)Cc1cc(Br)sc1Br 121766 PALFZHDOZDSJQG-UHFFFAOYSA-N 314.002 1.806 50 30 DDGC O=C(NN=Cc1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1 2265302125 MCGROFKAAXXTBN-UHFFFAOYSA-N 317.257 1.476 50 30 DDGC COC(=O)C1CCN(C(=O)[C@H](Br)C(C)C)CC1 19511988 NTAWEUQZRXMBQQ-SNVBAGLBSA-N 306.200 1.818 50 30 DDGC O=C(NN=Cc1cnc(N2CCOCC2)s1)c1ccccc1 254491532 WCGWNZWYEZQGNK-UHFFFAOYSA-N 316.386 1.744 50 30 DDGC O=C(NNC(=S)Nc1ccc2c(c1)OCCO2)c1ccco1 128014 OYRVMSHIYGBBMH-UHFFFAOYSA-N 319.342 1.682 50 30 DDGC O=C(CCSS(=O)(=O)O)Nc1ccc([N+](=O)[O-])cc1 2265384697 MBPDBRVHLMMSCI-UHFFFAOYSA-N 306.321 1.459 50 30 DDGC C=CCNC(=S)NNC(=O)c1cccn1-c1ccc(F)cc1 4363594 ABFSDXVEMZADIR-UHFFFAOYSA-N 318.377 1.911 50 30 DDGC CCOC(=O)[C@H](Br)[C@@H](Br)C(=O)OC 100287829 POQFFCZQILVYAT-RFZPGFLSSA-N 317.961 1.250 50 30 DDGC CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=[N+]=[N-] 195946139 INRGEDOVSZVJNL-ILAIQSSSSA-N 319.434 1.126 50 30 DDGC CCOC(=O)C12CC(CI)(C1)O[C@H]2C 1535640734 YAWMDKCXSIZZDT-WFRXLMHJSA-N 310.131 1.922 50 30 DDGC CC(C)[C@H](Br)C(=O)N[C@]1(C)CCS(=O)(=O)C1 35224967 BSUQNEMTHJYVCO-WCBMZHEXSA-N 312.229 1.099 50 30 DDGC CSc1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C 196127670 VIWMVPPMSBRELV-UHFFFAOYSA-N 307.180 1.826 50 30 DDGC Cn1cc(Cl)c(/C=C(\C#N)S(=O)(=O)c2ccccn2)n1 12368163 VVNKDGFTQNKRNT-RMKNXTFCSA-N 308.750 1.807 50 30 DDGC O=S(=O)(/N=C(\O)OCCBr)Nc1ccccc1 33891736 CCFVBDBSGMAGGS-UHFFFAOYSA-N 323.168 1.669 50 30 DDGC O=C(NC1(C(=O)CBr)CCCC1)C(F)(F)F 128943178 OTWWGJHBLGQACO-UHFFFAOYSA-N 302.090 1.942 50 30 DDGC CC(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)[C@@H](C)Cl 3644257 YNWKVSAREQNJGP-JTNHKYCSSA-N 324.808 1.435 50 30 DDGC CCOC(=O)[C@@H](Br)[C@H](Br)C(=O)OC 100287824 POQFFCZQILVYAT-WHFBIAKZSA-N 317.961 1.250 50 30 DDGC CC(C)=CC(=O)NNC(=O)CSc1nc2cccnc2s1 3138569 PFVWHLKSQVHTIB-UHFFFAOYSA-N 322.415 1.897 50 30 DDGC CCOC=NNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3 2265276883 JEIKMLKRHFRUHN-UHFFFAOYSA-N 315.329 1.363 50 30 DDGC CC(C)NC(=O)NNC(=O)c1csc(-c2cccnc2)n1 2148521 QWEUOCUHSUQRSG-UHFFFAOYSA-N 305.363 1.558 50 30 DDGC C=C(C)C(=O)OCCC[Si](C)(OCCOC)OCCOC 197144800 IQNCMVGYSANBSP-UHFFFAOYSA-N 320.458 1.894 50 30 DDGC CC(C)(C)[C@H]1OC(=O)[C@@](C)([C@H](CBr)C[N+](=O)[O-])O1 96336623 RFDGBKVJJCZEPX-POZPLHJXSA-N 324.171 1.979 50 30 DDGC CC(C)NC(=O)NNc1cc(N(C)C)c(C#N)c(N(C)C)n1 20421433 QFFVNUKIOLKACV-UHFFFAOYSA-N 305.386 1.120 50 30 DDGC Cc1nn(C)c(NNC(=O)c2ccccc2C(=O)O)c1[N+](=O)[O-] 4324082 DFWFZNHDZUUQFN-UHFFFAOYSA-N 319.277 1.092 50 30 DDGC Cc1cc(C(=O)NNC(=O)c2cc(C)n(C(C)(C)C)n2)no1 117770 OPFUYRBQUUNUPP-UHFFFAOYSA-N 305.338 1.318 50 30 DDGC COC1(OC)CC2(CO[C@H](CI)C2)C1 723988919 URMZWMUWGHXODC-QMMMGPOBSA-N 312.147 1.980 50 30 DDGC COc1ccc(C=NNC(=O)c2c(C)nn(C)c2C)cc1OC 254760868 AFWFBAOETZIZIX-UHFFFAOYSA-N 316.361 1.818 50 30 DDGC NNC(=O)Cn1c2ccc(F)cc2c2nc3ccccc3nc21 84059 OVHNJAHMKBBTIG-UHFFFAOYSA-N 309.304 1.867 50 30 DDGC CCOC(=O)c1nc(NC(=O)CCl)sc1C(=O)OCC 98089643 OQIDMTYVOMQMHZ-UHFFFAOYSA-N 320.754 1.674 50 30 DDGC C[C@H](COC(=O)CBr)OC(=O)CBr 2569314 RGDPNMOZYADFIA-RXMQYKEDSA-N 317.961 1.251 50 30 DDGC Cc1cc(C)nc(N/C=C(\C#N)S(=O)(=O)c2ccccn2)n1 95287 KXFAISHRDOEILL-FMIVXFBMSA-N 315.358 1.739 50 30 DDGC COCCCNC1=C(C#N)C(=O)N[C@@H]([C@H]2CC=CCC2)S1 20414029 FYMAMLRHQSQGIK-SMDDNHRTSA-N 307.419 1.893 50 30 DDGC CCOC(=O)NNC(=S)Nc1ccccc1N1CCOCC1 4366345 NNXVKMBVNQMNDX-UHFFFAOYSA-N 324.406 1.471 50 30 DDGC CCCCNC(=O)NNc1cc(N(C)C)c(C#N)c(N(C)C)n1 20421432 PIYOQBZKNWQFDB-UHFFFAOYSA-N 319.413 1.511 50 30 DDGC CC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@H](C)Cl 31544883 YNWKVSAREQNJGP-GYSYKLTISA-N 324.808 1.435 50 30 DDGC O[C@H](CCl)COCCCCCCOC[C@@H](O)CCl 100370056 LBJXEKNHZKWYDM-TXEJJXNPSA-N 303.226 1.779 50 30 DDGC CNC(=S)NNC(=O)CSc1c(C)[nH]c2ccccc12 3127665 YIASFOJEPFMNCQ-UHFFFAOYSA-N 308.432 1.694 50 30 DDGC CCOC(=O)c1cnc(-c2cccs2)nc1NNC(C)=O 124587 USMRYACXXSPSAO-UHFFFAOYSA-N 306.347 1.845 50 30 DDGC Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C)cs2)cc1 82622 OFLCYNSEHSWRCS-UHFFFAOYSA-N 310.400 1.988 50 30 DDGC O=C(CCl)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1 34300960 CWBJFAHPCUSERS-UHFFFAOYSA-N 315.734 1.969 50 30 DDGC CCCC(=O)NNc1ncc(C(=O)OCC)c(C(F)(F)F)n1 116176 QPASYWLSSNHBGY-UHFFFAOYSA-N 320.271 1.915 50 30 DDGC CC(C)(C)OC(=O)c1ccc(Br)cc1B(O)O 197980721 FVHKXHKGVPXNDQ-UHFFFAOYSA-N 300.945 1.084 50 30 DDGC COCCCNC1=C(C#N)C(=O)N[C@H]([C@@H]2CC=CCC2)S1 20414037 FYMAMLRHQSQGIK-RISCZKNCSA-N 307.419 1.893 50 30 DDGC C=C[Si](OCCCOC)(OCCCOC)OCCCOC 196580895 XSUJDDNOLKLDLF-UHFFFAOYSA-N 322.474 1.810 50 30 DDGC CSC1=NC=C(C#N)C2=N[C@@H](c3ccc4c(c3)OCO4)NN12 90576 GJMBRCHBQHRHSH-GFCCVEGCSA-N 313.342 1.773 50 30 DDGC NNC(=O)CN1C(=O)CSc2ccc(C(F)(F)F)cc21 170108 MCDKHWKTWHKVLE-UHFFFAOYSA-N 305.281 1.134 50 30 DDGC CC(C)(C)c1cc(C(=O)NNS(=O)(=O)c2ccccc2)[nH]n1 4643289 PHDDHQKIOISASW-UHFFFAOYSA-N 322.390 1.331 50 30 DDGC CCOC(=O)[C@H](Br)[C@H](Br)C(=O)OC 100287821 POQFFCZQILVYAT-CRCLSJGQSA-N 317.961 1.250 50 30 DDGC O=C[C@@H](Br)C=Nc1cnc(Br)cn1 242543320 JWUMMQZMFXYLLP-YFKPBYRVSA-N 306.945 1.904 50 30 DDGC COC(=O)C1=C(C(=O)OC)[C@H](Br)CCCC1=O 33802547 KZXNAXYHSQDPHM-ZCFIWIBFSA-N 305.124 1.146 50 30 DDGC CC(C)[C@@H](Br)C(=O)N[C@]1(C)CCS(=O)(=O)C1 35224968 BSUQNEMTHJYVCO-PSASIEDQSA-N 312.229 1.099 50 30 DDGC N#C/C(=C\N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 165770 OZBJJOBYSPWXBO-JLHYYAGUSA-N 312.778 1.811 50 30 DDGC CC(C)(C)[C@H]1OC(=O)[C@@](C)([C@@H](CBr)C[N+](=O)[O-])O1 32191114 RFDGBKVJJCZEPX-OVYXKVPISA-N 324.171 1.979 50 30 DDGC Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NN)=[N+]1[B-]2(F)F 585661216 WFYHYVNCFIXKNN-UHFFFAOYSA-N 306.125 1.476 50 30 DDGC CN(C)/C=N/NC(=O)c1nc(-c2cccc(-n3cccc3)c2)no1 4365087 FABIVOJYDDBWRG-GZTJUZNOSA-N 324.344 1.762 50 30 DDGC CC(C)(C)OC(=O)N1CCCN(C(=O)CBr)CC1 39711856 MWZDGYKRDSJZEB-UHFFFAOYSA-N 321.215 1.851 50 30 DDGC COc1ccc(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)cc1OC 254876719 PAFJOWOFKZORSY-UHFFFAOYSA-N 319.273 1.969 50 30 DDGC CN(NC(=O)C=CC(=O)O)c1ncc(C(F)(F)F)cc1Cl 2265271980 UEGNBVXJPZMWGN-UHFFFAOYSA-N 323.658 1.862 50 30 DDGC CCc1ccc(C(=O)NNc2ccc(S(N)(=O)=O)cc2)cc1 148289 DNETXORZKQNHRO-UHFFFAOYSA-N 319.386 1.653 50 30 DDGC CN(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)OC(C)(C)C 2265384520 OJTQMFZMYUWUIT-LBPRGKRZSA-N 310.350 1.759 50 30 DDGC Cc1noc(C)c1C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1 112133 WNMDIRDHOCOMGA-UHFFFAOYSA-N 304.262 1.274 50 30 DDGC NNC(=O)c1csc(N/N=C2\CCCc3ccccc32)n1 4323951 MQJYBRJLOFKYBO-WOJGMQOQSA-N 301.375 1.899 50 30 DDGC O=C(CBr)C1CCN(C(=O)C(F)(F)F)CC1 521398973 UNAVNHUHKPFMIN-UHFFFAOYSA-N 302.090 1.751 50 30 DDGC O[C@@H](CCl)COCCCCCCOC[C@@H](O)CCl 5178670 LBJXEKNHZKWYDM-RYUDHWBXSA-N 303.226 1.779 50 30 DDGC NNC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1 3654311 AIUIILUZZMHBOE-UHFFFAOYSA-N 315.354 1.482 50 30 DDGC CN(C)Cc1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C 201301363 DDFZDMZDMLORBU-UHFFFAOYSA-N 318.182 1.166 50 30 DDGC COc1cccc2c1=C[C@H](Cl)[C@@](Cl)([C@H](C)C(=O)O)C=2 604972786 JVZFQHDTKIKPCN-XOZVTBISSA-N 301.169 1.576 50 30 DDGC CCOC(=O)C12CC(CI)(C1)O[C@@H]2C 1535640733 YAWMDKCXSIZZDT-CUUXFQNZSA-N 310.131 1.922 50 30 DDGC CC(C)S(=O)(=O)c1csc(C(=O)NN)c1-n1cccc1 96432 OLNINIGAUBHFRQ-UHFFFAOYSA-N 313.404 1.324 50 30 DDGC CO[C@@H]1O[C@H](CI)[C@@H]2OC(C)(C)O[C@@H]12 238350216 AAEYGFITCYWQDV-ULAWRXDQSA-N 314.119 1.313 50 30 DDGC CN1CCN(c2ccccc2/C=N/NC(=O)c2cccnc2)CC1 111732 GWFAFMMDWZWCKQ-XSFVSMFZSA-N 323.400 1.597 50 30 DDGC C[C@]1(CS(=O)(=O)O)[C@H]2CC[C@@]1(C)C(=O)[C@H]2Br 100440635 MFEDKMBNKNOUPA-YIKMNZTOSA-N 311.197 1.643 50 30 DDGC in-vitro Cc1nc(C(=O)N/N=C/c2n[nH]cc2Br)cs1 13657198 LRHSUSVJIYQVHJ-KGVSQERTSA-N 314.168 1.701 50 30 DDGC CC1(C)CC(=O)c2c(SCC(=O)NN)sc(C#N)c2C1 4351185 DABXHADRPHTLJS-UHFFFAOYSA-N 309.416 1.857 50 30 DDGC COCCCNC1=C(C#N)C(=O)N[C@H]([C@H]2CC=CCC2)S1 20414032 FYMAMLRHQSQGIK-FZMZJTMJSA-N 307.419 1.893 50 30 DDGC NNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F 82742 GKWBCWZXGBGPLQ-UHFFFAOYSA-N 315.211 1.403 50 30 DDGC COc1cc(C/C(C#N)=C/N2CCOCC2)cc(OC)c1OC 33753186 COJLXRBNOHYGDQ-OWBHPGMISA-N 318.373 1.995 50 30 DDGC CN(N[C@H](Cc1ccc(O)cc1)C(=O)O)C(=O)OC(C)(C)C 2265384519 OJTQMFZMYUWUIT-GFCCVEGCSA-N 310.350 1.759 50 30 DDGC CC(C)(C)OC(=O)NN(Cc1ccccc1)[C@H](CO)C(=O)O 2379286 IVNSXHYYJKFACK-GFCCVEGCSA-N 310.350 1.374 50 30 DDGC CCc1cccc(CC)c1NC(=O)CN1CC(=O)OC(=O)C1 100279120 ZZHBMXAPKRYFHK-UHFFFAOYSA-N 304.346 1.135 50 30 DDGC Cc1nn(C)c(NNC(=O)c2c(F)cccc2F)c1[N+](=O)[O-] 4323892 YZJKDJNYTWZZHL-UHFFFAOYSA-N 311.248 1.672 50 30 DDGC C=C(C)C(=O)OCC[N+](C)(C)CCC[Si](OC)(OC)OC 195760194 UGJBKDWHWZGHRZ-UHFFFAOYSA-N 320.482 1.450 50 30 DDGC NS(=O)(=O)c1ccc(NNC(=O)CCc2ccccc2)cc1 148284 MXUDKWGOANSTIY-UHFFFAOYSA-N 319.386 1.410 50 30 DDGC CSc1nc(N/C=C(/C#N)C(=O)C2CC2)nc(N(C)C)n1 2147569 SIZXZJBIWRCLBQ-CLFYSBASSA-N 304.379 1.458 50 30 DDGC C[C@]12OC(=O)[C@]1([C@H](O)[C@H]1C=CCCC1)NC(=O)[C@@H]2CCCl 142668961 NGWSFRIPKNWYAO-LNNJMGJISA-N 313.781 1.133 50 30 DDGC in-vitro COC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 4336144 CZFSJQSMRFQFBP-XYOKQWHBSA-N 317.301 1.511 50 30 DDGC CC(C)(C)OC(=O)CCOCCOCCOCCN=C=S 575409814 SBSWDZVLSXFYMU-UHFFFAOYSA-N 319.423 1.871 50 30 DDGC CC(C)(C)NC(=O)N/N=C(\N)c1ccc(C(F)(F)F)cn1 4394794 LBBTWQXWMQPBSN-UHFFFAOYSA-N 303.288 1.818 50 30 DDGC CC(C)[C@H](Br)C(=O)N[C@@]1(C)CCS(=O)(=O)C1 35224969 BSUQNEMTHJYVCO-WPRPVWTQSA-N 312.229 1.099 50 30 DDGC COc1ccc(CC(=O)NNC(=S)NCC2CC2)cc1OC 13658709 TYBKGTPLINDFTQ-UHFFFAOYSA-N 323.418 1.152 50 30 DDGC NNC(=O)CCn1nnc(-c2cccc(Cl)c2Cl)n1 93847 FWGNTZZMPXZCQX-UHFFFAOYSA-N 301.137 1.027 50 30 DDGC CCOC(=O)[C@@H](Br)[C@@H](Br)C(=O)OC 100287833 POQFFCZQILVYAT-UHNVWZDZSA-N 317.961 1.250 50 30 DDGC CC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@H](C)Cl 31544887 YNWKVSAREQNJGP-WDMOLILDSA-N 324.808 1.435 50 30 DDGC CCOC(=O)OC(=O)c1cc(S(C)(=O)=O)ccc1OC 141644485 KOJHRRLLVAPJDU-UHFFFAOYSA-N 302.304 1.412 50 30 DDGC CCOC(=O)c1cnc(NNC(=O)C2CC2)nc1C(F)(F)F 116173 WDKUOKQNCKABMW-UHFFFAOYSA-N 318.255 1.525 50 30 DDGC C[C@]12OC(=O)[C@]1([C@H](O)[C@H]1C=CCCC1)NC(=O)[C@H]2CCCl 142669171 NGWSFRIPKNWYAO-ILYYPIBPSA-N 313.781 1.133 50 30 DDGC in-vitro Cc1c(/C=N/C(C#N)=C(\N)C#N)c(=O)n(-c2ccccc2)n1C 125785 DSAGBCJBZAMVQA-HTBSFNNDSA-N 306.329 1.121 50 30 DDGC CC(C)[C@@H](Br)C(=O)N[C@@]1(C)CCS(=O)(=O)C1 35224970 BSUQNEMTHJYVCO-SCZZXKLOSA-N 312.229 1.099 50 30 DDGC Cn1ccnc1S(=O)(=O)/C(C#N)=C/c1ccc2c(c1)OCO2 96358 CLMKFIVUKZVYQS-IZZDOVSWSA-N 317.326 1.487 50 30 DDGC NNC(=O)CSCC(=O)Nc1ccc(OC(F)(F)F)cc1 3129172 FKLXFKJCWQZQBJ-UHFFFAOYSA-N 323.296 1.247 50 30 DDGC CN(C)c1ccc(C(=O)NNC(=O)COc2ccccc2)cc1 137363 KIOKGPXAEKNHHL-UHFFFAOYSA-N 313.357 1.593 50 30 DDGC N=C(CSS(=O)(=O)O)NCCOCc1ccccc1 31599751 ADBOAGBBFIEYBZ-UHFFFAOYSA-N 304.393 1.306 50 30 DDGC CO[Si](CCCN)(OC)OCCCNCc1ccccc1 204402296 REJCMJWGZVIVSD-UHFFFAOYSA-N 312.486 1.763 50 30 DDGC COC(=O)[C@H](CC(=O)CBr)NC(=O)OC(C)(C)C 144082738 REILQMSCIGJTGY-QMMMGPOBSA-N 324.171 1.407 50 30 DDGC COC1(OC)CC2(CO[C@@H](CI)C2)C1 723988918 URMZWMUWGHXODC-MRVPVSSYSA-N 312.147 1.980 50 30 DDGC CCn1nc(C)cc1C(=O)NNC(=O)c1ccccc1Cl 121421 HVTWHOBGXKJYQJ-UHFFFAOYSA-N 306.753 1.940 50 30 DDGC COC(=O)[C@H]1C[C@@H](Br)CN1C(=O)OC(C)(C)C 139669785 TXQUSDPQTQXELO-HTQZYQBOSA-N 308.172 1.932 50 30 DDGC CCOC(=O)C(C#N)=CN1CCN(c2ccc(F)cc2)CC1 2265272083 VUXDOBQDOXGLEA-UHFFFAOYSA-N 303.337 1.918 50 30 DDGC CC(=O)c1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C 202102878 JNZXANWFJBJUNO-UHFFFAOYSA-N 303.123 1.307 50 30 DDGC CN(NC(=O)CSCC(=O)O)c1cc(C(F)(F)F)ccn1 3127600 TUPFARVQEZYNTA-UHFFFAOYSA-N 323.296 1.386 50 30 DDGC CS(=O)(=O)SCCCCCCSS(C)(=O)=O 2379135 JIOMRMVPHYQHQG-UHFFFAOYSA-N 306.496 1.932 50 30 DDGC in-vitro CCCC(=O)NN=C1CS(=O)(=O)N(C)c2ccsc21 254310970 LJNBBKASNFOQDL-UHFFFAOYSA-N 301.393 1.148 50 30 DDGC COc1cccc(NC(=S)NNC(=O)c2cccnc2)c1 66862 DNFLKQACSDOOMP-UHFFFAOYSA-N 302.359 1.722 50 30 DDGC COC(=O)C12CCC(CI)(CC1)OC2 2265385341 LHCGXLFEPWEGGI-UHFFFAOYSA-N 310.131 1.924 50 30 DDGC O=C(Cc1nc(-c2cnccn2)no1)N/N=C/c1ccccc1 170791 GYEVBZCLHUPDPX-GIJQJNRQSA-N 308.301 1.219 50 30 DDGC COC(=O)C1CCN(C(=O)[C@@H](Br)C(C)C)CC1 19511986 NTAWEUQZRXMBQQ-JTQLQIEISA-N 306.200 1.818 50 30 DDGC C/C=C(\C)C(=O)NC(=S)NNC(=O)c1ccc(N(C)C)cc1 2155401 MUJAFQNZZQVSJI-BJMVGYQFSA-N 320.418 1.354 50 30 DDGC Cc1ccc(S(=O)(=O)CC(=O)NN=C2CCCC(=O)C2)cc1 1080666219 IEPHBQZTAFZKGJ-UHFFFAOYSA-N 322.386 1.384 50 30 DDGC O=C(Cc1nc(-c2cnccn2)no1)N/N=C/c1cccs1 170794 UKUOATMADIKLTO-FRKPEAEDSA-N 314.330 1.281 50 30 DDGC CO[C@@H]1O[C@H](CI)[C@@H]2OC(C)(C)O[C@H]12 140183440 AAEYGFITCYWQDV-VGRMVHKJSA-N 314.119 1.313 50 30 DDGC C[C@@H](COC(=O)CBr)OC(=O)CBr 147425278 RGDPNMOZYADFIA-YFKPBYRVSA-N 317.961 1.251 50 30 DDGC O=C1c2ccccc2S(=O)(=O)N1CC=CCBr 2265272078 UYUWGEJGMRWBQV-UHFFFAOYSA-N 316.176 1.782 50 30 DDGC CCn1nc(C)cc1C(=O)NNC(=S)Nc1ccccc1 121105 BJJXMCMEMPMCNW-UHFFFAOYSA-N 303.391 1.843 50 30 DDGC CCC(CC(=O)C(F)(F)F)=NNC(=O)C(C#N)=CN(C)C 2265271965 QXMRAJVGEYADSR-UHFFFAOYSA-N 304.272 1.359 50 30 DDGC CNC(=S)NNC(=O)c1sc(-c2cc(C)on2)nc1C 13657224 KROFPGHAWNKDLJ-UHFFFAOYSA-N 311.392 1.154 50 30 DDGC ClCCOCCOCCOCCOCCOCCCl 145009911 PMZBUNJIQHSFHG-UHFFFAOYSA-N 319.225 1.547 50 30 DDGC CO[C@@H]1O[C@H](CI)[C@H]2OC(C)(C)O[C@@H]21 255961531 AAEYGFITCYWQDV-OOJXKGFFSA-N 314.119 1.313 50 30 DDGC O=C(NNC(=O)c1ccco1)NC(=O)c1ccccc1Cl 3467192 MXGLSSGZCISSDB-UHFFFAOYSA-N 307.693 1.717 50 30 DDGC O=C1OC(=O)C23CCCCC24C(=O)OC(=O)C42CCCCC123 604973107 SPRKYEVSRWMNSG-UHFFFAOYSA-N 304.298 1.260 50 30 DDGC O=C[C@H](Br)C=Nc1cnc(Br)cn1 242543318 JWUMMQZMFXYLLP-RXMQYKEDSA-N 306.945 1.904 50 30 DDGC O=C(CN1C(=O)CSc2ccccc21)N/N=C/c1ccco1 160580 MXPBDUNUNHXMFU-LZYBPNLTSA-N 315.354 1.869 50 30 DDGC O=C(C(Cl)Cl)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 95747951 PESHGPLQYHAICI-UHFFFAOYSA-N 319.148 1.442 50 30 DDGC CNC(=S)NNC(=O)c1cncc(C#Cc2ccccc2)c1 170255 NOLHAPDBJBRSBE-UHFFFAOYSA-N 310.382 1.220 50 30 DDGC N[C@H](Cc1ccc([N+]([O-])(CCCl)CCCl)cc1)C(=O)O 139308519 GSKQMLGAUOTSKT-GFCCVEGCSA-N 321.204 1.924 50 30 DDGC Cc1cc(-c2nc(C)c(C(=O)NNC(=O)NC(C)C)s2)no1 2157976 VHCFJSLLQNGAFE-UHFFFAOYSA-N 323.378 1.767 50 30 DDGC COc1cc2ncnc(NNC(=O)c3ccco3)c2cc1OC 117107 QXTWMGSUVWEFNK-UHFFFAOYSA-N 314.301 1.997 50 30 DDGC COc1cccc(OC)c1C(=O)NNC(=O)c1cccnc1 138388 ZHDOIRAVCPMSCU-UHFFFAOYSA-N 301.302 1.174 50 30 DDGC CC(C)(C)OC(=O)NN(Cc1ccccc1)[C@@H](CO)C(=O)O 2379285 IVNSXHYYJKFACK-LBPRGKRZSA-N 310.350 1.374 50 30 DDGC COCCO[Si](CCCC#N)(OCCOC)OCCOC 195767621 OWKVUEPXGXUNTC-UHFFFAOYSA-N 321.446 1.218 50 30 DDGC CN(C)n1cccc1/C=C(\C#N)S(=O)(=O)c1ccccn1 148763 BACDQQNUNSQVDC-JLHYYAGUSA-N 302.359 1.419 50 30 DDGC CN1CCN(c2ccccc2/C=C(/C#N)S(C)(=O)=O)CC1 12369262 PKFRFFFLDWTACI-KAMYIIQDSA-N 305.403 1.347 50 30 DDGC CNC(=S)NNC(=O)c1sc2nc(C)cc(C)c2c1N 4334761 KZMRSFDYSIQGCY-UHFFFAOYSA-N 309.420 1.234 50 30 DDGC Cn1ncc(I)c1CBr 642882432 ZKPHETJPLLVUHF-UHFFFAOYSA-N 300.925 1.920 50 30 DDGC O=C(N/N=C/c1cccs1)c1cc(=O)nc2sccn12 126582 HBDJYKCPFQCSPZ-NTUHNPAUSA-N 304.356 1.581 50 30 DDGC N#Cc1cccnc1NNC(=O)CC1(CC(=O)O)CCCC1 151297 GODWSZNSDYSORQ-UHFFFAOYSA-N 302.334 1.822 50 30 DDGC CC(C)(O)C(C)(C)OB(O)c1cccc(OCCCl)c1 604934423 OAAKKUNETLRENF-UHFFFAOYSA-N 300.591 1.558 50 30 DDGC O=C(NNC(=O)c1snnc1-c1ccccc1)c1ccco1 114703 BVYOSMBQCRJPFV-UHFFFAOYSA-N 314.326 1.873 50 30 DDGC C[C@]12OC(=O)[C@]1([C@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl 255989723 NGWSFRIPKNWYAO-YHXLARSLSA-N 313.781 1.133 50 30 DDGC in-vitro COC(=O)Nc1ccccc1C(=O)NCCBr 33608399 AHIKPEJVPTVDJE-UHFFFAOYSA-N 301.140 1.990 50 30 DDGC O=C(CBr)OCCCOC(=O)CBr 111890278 OLJMMTCILHIUQT-UHFFFAOYSA-N 317.961 1.253 50 30 DDGC CCO[Si](CCCNC(=O)C[N+](C)(C)C)(OCC)OCC 195773061 AWKUYBKKPGUIMD-UHFFFAOYSA-O 321.514 1.247 50 30 DDGC COC(=O)[C@@H](CC(=O)CBr)NC(=O)OC(C)(C)C 211404396 REILQMSCIGJTGY-MRVPVSSYSA-N 324.171 1.407 50 30 DDGC Cc1nn(-c2ccccc2)nc1C(=O)NNC(=O)c1ccccc1 91978 CHPTUILPDNFHKW-UHFFFAOYSA-N 321.340 1.651 50 30 DDGC IC[C@H]1CC2(CO1)CC1(C2)OCCO1 708231624 IHAKHVFWZNMSND-MRVPVSSYSA-N 310.131 1.734 50 30 DDGC CC(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)[C@H](C)Cl 31544879 YNWKVSAREQNJGP-MISXGVKJSA-N 324.808 1.435 50 30 DDGC CCOC(=O)N/N=C1\CCS(=O)(=O)c2ccc(Cl)cc21 106050 OFFSWFCHJAKJQU-GXDHUFHOSA-N 316.766 1.968 50 30 DDGC COc1cccc2c1=C[C@@H](Cl)[C@@](Cl)([C@H](C)C(=O)O)C=2 604972785 JVZFQHDTKIKPCN-RGZBUGHASA-N 301.169 1.576 50 30 DDGC CSC1=NC=C(C#N)C2=N[C@H](c3ccc4c(c3)OCO4)NN12 90581 GJMBRCHBQHRHSH-LBPRGKRZSA-N 313.342 1.773 50 30 DDGC CSc1sc(C(=O)NNS(C)(=O)=O)c2c1C=CCC2 4349795 KHQUFPLWVLZEMS-UHFFFAOYSA-N 318.445 1.623 50 30 DDGC CCOC(=O)NC(=O)/C(C#N)=C/Nc1ccsc1C(=O)OC 100215536 UNRWRTIUAKAKAR-BQYQJAHWSA-N 323.330 1.627 50 30 DDGC COCCO[Si](CCCl)(OCCOC)OCCOC 195768838 SLZWEMYSYKOWCG-UHFFFAOYSA-N 316.854 1.153 50 30 DDGC in-vitro O=C(O)/C=C/C(=O)NNC(=O)c1sc2ccccc2c1Cl 3157714 RWJKCHWKTVOGPR-AATRIKPKSA-N 324.745 1.957 50 30 DDGC CN(C)NC(=O)Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1 93781 POIZQACNDADLTM-UHFFFAOYSA-N 315.164 1.240 50 30 DDGC O=C(NNC(=O)c1cccnc1)NC(=O)c1ccccc1Cl 3078835 JFJWUSQCWMLLAE-UHFFFAOYSA-N 318.720 1.519 50 30 DDGC IC[C@@H]1CC2(CO1)CC1(C2)OCCO1 708231629 IHAKHVFWZNMSND-QMMMGPOBSA-N 310.131 1.734 50 30 DDGC CC(C)(C)OC(=O)NCC(=O)NNC(=S)Nc1ccccc1 4347637 OFPHOKJKPPQZGY-UHFFFAOYSA-N 324.406 1.529 50 30 DDGC