smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CO/N=C(\C(=O)n1nnc2ccccc21)c1csc(N)n1 87491443 GOMKFKYGVDTXQQ-YBEGLDIGSA-N 302.319 1.161 30 30 DDEC CS/C(=N\C#N)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 20421207 UWCSYEGCOPIEBW-QINSGFPZSA-N 306.351 1.312 30 30 DDEC N#Cc1nccnc1N1CCN(C(=O)Nc2ccccc2)CC1 170729 UCRNYRUORXGWRQ-UHFFFAOYSA-N 308.345 1.702 30 30 DDEC Cc1cc(C)n(NC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)c(=O)c1C#N 100402207 VWKOBUUFMRRSNF-OBJOEFQTSA-N 314.414 1.719 30 30 DDEC C[C@H](CC(C)(C)CC(=O)OC[C@H]1CO1)C(=O)OC[C@@H]1CO1 6036138 UYCWWICJTSIJIU-UTUOFQBUSA-N 300.351 1.313 30 30 DDEC C[C@H]1C[C@H]2OC(=O)[C@]3(C)[C@H]2[C@H](O[C@]3(C)O)[C@]2(C)C(=O)C=C[C@H]12 605705285 CNIULSUYTFOEHN-BYHKFANBSA-N 306.358 1.443 30 30 DDEC C#CCOc1c(OC)cc(C(=O)N2CCOCC2)cc1OC 5999018 LIXMSOANBQIHKN-UHFFFAOYSA-N 305.330 1.188 30 30 DDEC CON=C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC 254577956 UGDJSTFUSFNMPI-SNVBAGLBSA-N 319.144 1.897 30 30 DDEC C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@@H]5[C@@H]76)[C@@H]1O 100123379 SYQIMSBCRURKCZ-YSGYHQBMSA-N 313.441 1.793 30 30 DDEC CCOC(=O)C1=Nc2nccc(B3OC(C)(C)C(C)(C)O3)c2C1 212167745 CKFCBRYXMSVNPY-UHFFFAOYSA-N 316.166 1.573 30 30 DDEC CCOc1ccccc1C=NNS(=O)(=O)c1ccc(N)cc1 17284243 WCIIQTNQKLXGKU-UHFFFAOYSA-N 319.386 1.980 30 30 DDEC CCOC(=O)/C(C#N)=N/Nc1c(C#N)csc1C(=O)OC 3083075 UWMDKSODVKNPTG-OVCLIPMQSA-N 306.303 1.261 30 30 DDEC C=CCO[C@@H]1[C@@H](OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 39957173 HSOXWCQWDJWNDH-DZTUFKMZSA-N 322.357 1.404 30 30 DDEC in-vitro CC(C)NC(=O)ONC(=O)c1csc(-c2cccnc2)n1 2157636 WRRZTMXIDKRZJD-UHFFFAOYSA-N 306.347 1.985 30 30 DDEC Cc1ccc(S(=O)(=O)OC[C@H](O)CNC(C)(C)C)cc1 4071732 YKVYOVCNJDNDAQ-GFCCVEGCSA-N 301.408 1.449 30 30 DDEC CC1=CC(=O)C(CCOCCC2=CC(=O)C(C)=CC2=O)=CC1=O 95722648 YXORNPYTQVCSAC-UHFFFAOYSA-N 314.337 1.832 30 30 DDEC C=CC[C@@H](NC(=O)c1cc(N)c(N)cc1OC)[C@H]1CCCN1 33610918 ZTZDCKKYIMXXCT-ZIAGYGMSSA-N 304.394 1.286 30 30 DDEC C=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](CS(=O)(=O)O)C(=O)O[C@@H]3[C@H]12 256297324 IDSMFDGIKYVJPL-VJTDZRGJSA-N 312.387 1.964 30 30 DDEC biogenic C=C(Br)CC1([C@@H](C)CC)C(=O)NC(=O)NC1=O 18191874 FWZMBTIUIQUJFF-LURJTMIESA-N 303.156 1.684 30 30 DDEC biogenic,in-man CN1CCN(CCCNC2=CC(=O)c3ccccc3C2=O)CC1 101154753 XVOWQUMVQNCAGK-UHFFFAOYSA-N 313.401 1.177 30 30 DDEC COC(=O)C(C)(C)c1ccc(C#CCCOS(C)(=O)=O)cc1 2583564 FJJVTPFUPQUZBM-UHFFFAOYSA-N 324.398 1.855 30 30 DDEC in-vitro CCS(=O)(=O)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 4654913 HVSJHHXUORMCGK-ZIAGYGMSSA-N 324.402 1.413 30 30 DDEC biogenic,in-vitro CC1(C)OB(c2cn([C@@H]3CCCCO3)nc2C#N)OC1(C)C 2265364045 NQKVEPPXDSHYGL-ZDUSSCGKSA-N 303.171 1.753 30 30 DDEC COC(=O)[C@H]1COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1 2265383654 LAECNDNYMLQBJU-GFCCVEGCSA-N 318.178 1.710 30 30 DDEC COC(=O)Cc1cc2c(c(B3OC(C)(C)C(C)(C)O3)c1)OCC2 2265383716 WCGMIQFEYRDFBI-UHFFFAOYSA-N 318.178 1.636 30 30 DDEC O=C(N[C@@H]1CC(=NO)c2cc3c(cc21)OCO3)C(F)(F)F 309619127 VZPDHWQSJUAYNW-SSDOTTSWSA-N 302.208 1.717 30 30 DDEC Cc1cc(C)n(NC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)c(=O)c1C#N 100402205 VWKOBUUFMRRSNF-SGMGOOAPSA-N 314.414 1.719 30 30 DDEC CC(=O)Nc1ccc(S(=O)(=O)NN=Cc2ccco2)cc1 254838099 HOQVVEPRSODADI-UHFFFAOYSA-N 307.331 1.550 30 30 DDEC CC1(C)OB(c2cn([C@H]3CCCCO3)nc2C#N)OC1(C)C 2265364044 NQKVEPPXDSHYGL-CYBMUJFWSA-N 303.171 1.753 30 30 DDEC C[C@H](N1[C@H]2CC[C@H]1CC1(CO1)C2)[C@@]1(C#N)C=C(C(=O)O)C=CN1 267330386 VZWNSMNEKCJMPD-MJFSBKNWSA-N 315.373 1.161 30 30 DDEC CC[C@H](C)C[C@]1(CC)C(=O)N(C[C@H]2CO2)C(=O)N1C[C@@H]1CO1 255969891 DQAHCWJRTIMIAN-BCUIYNNISA-N 310.394 1.633 30 30 DDEC C=CC[C@@H](NC(=O)c1cc(N)c(N)cc1OC)[C@@H]1CCCN1 33610916 ZTZDCKKYIMXXCT-UONOGXRCSA-N 304.394 1.286 30 30 DDEC NCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21 504667172 YZGOWXGENSKDSE-ZSHCYNCHSA-N 324.421 1.144 30 30 DDEC in-vitro C[C@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2c1CCN2 206190309 PEURVXMHTIUQCG-WCQYABFASA-N 314.393 1.031 30 30 DDEC COC(=O)[C@@H]1COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1 2265383655 LAECNDNYMLQBJU-LBPRGKRZSA-N 318.178 1.710 30 30 DDEC CN(C(=O)c1ccc(Br)cc1)[C@@H](CS)C(=O)O 2265383481 TYQOYHQVIIWIHJ-VIFPVBQESA-N 318.192 1.904 30 30 DDEC CCCS(=O)(=O)C/C(N)=N/OC(=O)c1ccc(Cl)cc1 4344853 KXVFFSYVLWWYDL-UHFFFAOYSA-N 318.782 1.594 30 30 DDEC CC(C)(C)OC(=O)CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1 201294810 MBTXFWTZRGNWFD-UHFFFAOYSA-N 322.214 1.914 30 30 DDEC CC12CO[B-](c3ccc(NC(=O)OC(C)(C)C)cn3)(OC1)OC2 206076380 JHUDMMQFAKKVSH-UHFFFAOYSA-N 321.162 1.658 30 30 DDEC CC(C)S(=O)(=O)c1c(SCC#N)sc(C#N)c1N 3083139 ZBYNTLRWIKKPCD-UHFFFAOYSA-N 301.418 2.000 30 30 DDEC CC(=O)NN1C(=O)C(=Cc2ccc(C#N)cc2)SC1=S 2265279736 GXIKWWZTBUIPQJ-UHFFFAOYSA-N 303.368 1.811 30 30 DDEC CN(C)C=CC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] 2265279016 VZKHSJRKJCERIQ-UHFFFAOYSA-N 305.334 1.689 30 30 DDEC CS(=O)(=O)O[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 114439786 IHGXYMJXOOVUAG-CYBMUJFWSA-N 313.375 1.764 30 30 DDEC COC(=O)C1(NS(=O)(=O)c2ccc(C#N)cc2)CCCC1 45807786 QVOGNEHMMWUGSQ-UHFFFAOYSA-N 308.359 1.322 30 30 DDEC CCOC(=O)C(CN1CCN(c2ccc(F)cc2)CC1)=NOC 602987242 SRVCVNNQOQHCPE-UHFFFAOYSA-N 323.368 1.513 30 30 DDEC CN1c2ccccc2C(=O)/C(=C\Nc2ncccn2)S1(=O)=O 100219192 LQEYAKMZBSIHFM-FMIVXFBMSA-N 316.342 1.392 30 30 DDEC COC(=O)c1cc2c(N)c(C#N)sc2nc1C(OC)OC 124051 JZXKAOZZEPIWAQ-UHFFFAOYSA-N 307.331 1.828 30 30 DDEC CN(C)C=CC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 2265271975 SXDFWTGGJBRLLX-UHFFFAOYSA-N 305.334 1.689 30 30 DDEC N/C(Cc1ccc(-c2csnn2)cc1)=N\OC(=O)C1CC1 4389559 RBPYDCOEHUEUKI-UHFFFAOYSA-N 302.359 1.973 30 30 DDEC CS(=O)(=O)O[C@H]1CCCN(C(=O)OCc2ccccc2)C1 114439788 IHGXYMJXOOVUAG-ZDUSSCGKSA-N 313.375 1.764 30 30 DDEC C[C@@H]1CN(C(=O)CC#N)[C@@]12CCN(c1ncnc3[nH]ccc13)C2 117625205 LOWWYYZBZNSPDT-BDJLRTHQSA-N 310.361 1.299 30 30 DDEC COCc1nc(SCC(=O)OC)c(C#N)cc1C(=O)OC 123436 URVHGJKNSPUBMC-UHFFFAOYSA-N 310.331 1.151 30 30 DDEC C#CCNC[C@@H](O)COc1c(C(C)C)ccc(C)c1C(=O)OC 31982919 XQPZMLWDJXTBRD-CQSZACIVSA-N 319.401 1.868 30 30 DDEC CC(C)(C)OC(=O)NCC(=O)ON1C(=O)c2ccccc2C1=O 238132368 GOUMYVDROFSDHY-UHFFFAOYSA-N 320.301 1.266 30 30 DDEC N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 27619849 KRNDIPHOJLIHRI-UHFFFAOYSA-N 309.373 1.759 30 30 DDEC in-man [N-]=[N+]=Nc1ccc(O[C@@H]2O[C@H](CCl)[C@@H](O)[C@H](O)[C@H]2O)cc1 31517362 WWMGAQUXQNEPDE-RMPHRYRLSA-N 315.713 1.054 30 30 DDEC C=C1CC[C@@H]2[C@H](CS(=O)(=O)O)C(=O)O[C@@H]2[C@@H]2C(=C)CC[C@H]12 256297319 IDSMFDGIKYVJPL-RGDJUOJXSA-N 312.387 1.964 30 30 DDEC biogenic CCc1ccnc(CC(/C=C/[C@@H](C)[N+](=O)[O-])=N/O)c1C(N)=O 35050875 IUZSRLKYOVAHFC-VRFQPFCLSA-N 306.322 1.337 30 30 DDEC CC1=CC(=O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]21 238752456 WDYBZQLVYRBSPT-KWJFTQLXSA-N 318.369 1.285 30 30 DDEC CCOc1cc(C(F)(F)F)cnc1/C(N)=N/OC(=O)NC 4390197 QSGKFIGHABUJOL-UHFFFAOYSA-N 306.244 1.475 30 30 DDEC CN(C)C=CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1 2265279314 RFINCEDZUUYHAO-UHFFFAOYSA-N 304.371 1.983 30 30 DDEC COc1ccc(Cn2ccnc2/C=N/N(C)C)cc1[N+](=O)[O-] 348978 KSOABIHPQSKDDW-CXUHLZMHSA-N 303.322 1.744 30 30 DDEC CC(C)(C)C(=O)OC/C(N)=N/OC(=O)c1ccc([N+](=O)[O-])cc1 4382739 IFVIAGDOJMXKQU-UHFFFAOYSA-N 323.305 1.613 30 30 DDEC COc1ccccc1NC(=S)[C@H](C#N)C(=O)N1CCOCC1 4306839 LNNKAZIDRMOBKQ-NSHDSACASA-N 319.386 1.433 30 30 DDEC Cc1cc(S(=O)(=O)/N=C(\N)c2ccccn2)cc(C)c1F 20421174 XBULDQRXGDYVMT-UHFFFAOYSA-N 307.350 1.932 30 30 DDEC CC(C)(C)OC(=O)NCCOCCOCCOCCS 575419745 RWCUSUXTCYNDCV-UHFFFAOYSA-N 309.428 1.491 30 30 DDEC N/C(=N/O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1 72266703 ZOCLNQCNSJGJRZ-UHFFFAOYSA-N 315.352 1.642 30 30 DDEC in-vitro C[C@H](COCCOC[C@H]1CO1)OCCOC(C)(C)[C@H]1CO1 256287032 GIOZUDDHFKJQDS-HZSPNIEDSA-N 304.383 1.018 30 30 DDEC CC1(C)OB(c2cncc(OC3CCOCC3)c2)OC1(C)C 200995453 TVOIPFGFVZUZSY-UHFFFAOYSA-N 305.183 1.939 30 30 DDEC COc1cc(C(=O)N(CCC#N)CCC#N)cc(OC)c1OC 3161744 XRFTXDSOTAVKPN-UHFFFAOYSA-N 317.345 1.982 30 30 DDEC CC(=O)N1CCC(C(=O)O/N=C(\N)c2ccc(Cl)cc2)CC1 8564732 LIRZGSMUSYHKHF-UHFFFAOYSA-N 323.780 1.762 30 30 DDEC CSc1ncc(OCC#CI)cn1 2019910 AKZAGHOFDGJXCC-UHFFFAOYSA-N 306.128 1.973 30 30 DDEC in-man N/N=C(/S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13657716 FRBHHJODOZXCAS-UHFFFAOYSA-N 314.436 1.433 30 30 DDEC CC1(C)OB(c2cnc(NC(=O)C(F)(F)F)s2)OC1(C)C 198451669 LJIILPCMWNOQCQ-UHFFFAOYSA-N 322.117 1.943 30 30 DDEC CN(C)C=C1SC(=Nn2cnnc2)N(c2ccccc2)C1=O 2265279331 YQYFRJGMAXOPDA-UHFFFAOYSA-N 314.374 1.580 30 30 DDEC COC(=O)c1cnc2cc(B3OC(C)(C)C(C)(C)O3)ccn12 2265383658 LZVIALZKHXKMQP-UHFFFAOYSA-N 302.139 1.420 30 30 DDEC C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)O)S1)c1ccc(F)cc1 4709230 WOFDVIFOEBBBDH-JYMRLUDQSA-N 309.322 1.612 30 30 DDEC Cc1nnsc1C(=O)Oc1ccc(-c2n[nH]nc2C#N)cc1 109509 AZMRFSPKWATBLY-UHFFFAOYSA-N 312.314 1.723 30 30 DDEC CC(C)(C)S(=O)(=O)C(C#N)=NNc1ccc2c(c1)OCO2 254499840 PYVIIBZQTUSBQE-UHFFFAOYSA-N 309.347 1.878 30 30 DDEC Cc1sc2c(c1C)C(=O)/C(=C\N(C)C)S(=O)(=O)N2C 12367265 XZIUGLXOKCKLLT-RMKNXTFCSA-N 300.405 1.730 30 30 DDEC CN1c2ccccc2C(=O)/C(=C\Nc2cccnc2)S1(=O)=O 4695243 WGKHJJPCNSNXRO-GXDHUFHOSA-N 315.354 1.997 30 30 DDEC COC(=O)c1c(OC)ccc(NC=C(C(C)=O)C(C)=O)c1OC 93186 VEZCUVALUJSOQN-UHFFFAOYSA-N 321.329 1.964 30 30 DDEC CNC(=O)c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1 390737575 JNYDSBRQNKLFIE-UHFFFAOYSA-N 300.167 1.827 30 30 DDEC CCOC(=O)C1=NO[C@H](COc2ccccc2C=NOC)C1 725274086 SKVFIINVLKARJO-LBPRGKRZSA-N 306.318 1.754 30 30 DDEC FC(F)(COC[C@H]1CO1)C(F)(F)C(F)(F)COC[C@H]1CO1 5134883 OIGSRLUDJHIAPI-YUMQZZPRSA-N 324.217 1.723 30 30 DDEC COC(=O)c1cc(C#N)c(SCC#N)nc1C(OC)OC 2144440 WFDBVDLUPBJIDB-UHFFFAOYSA-N 307.331 1.647 30 30 DDEC COC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(OC)c1 309662770 NCVHIVZOVKURMT-UHFFFAOYSA-N 306.167 1.710 30 30 DDEC C=CCNC(=O)COC(=O)c1c(C)[nH]c(C(=O)OCC)c1C 3597812 UYCKMADHEWZZGO-UHFFFAOYSA-N 308.334 1.267 30 30 DDEC CCOC(=O)C1=NO[C@@H](COc2ccccc2C=NOC)C1 725274085 SKVFIINVLKARJO-GFCCVEGCSA-N 306.318 1.754 30 30 DDEC CCCCCCCO[C@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12 72266963 GWSUUEYOBZZHIJ-XPABHHOTSA-N 318.410 1.572 30 30 DDEC in-man CC(=NNC(=S)NC[C@@H]1CCCO1)c1ccc2c(c1)OCO2 242473290 FFNHTARTRGTYHT-LBPRGKRZSA-N 321.402 1.782 30 30 DDEC CS(=O)(=O)OC[C@H]1CCCN1C(=O)OCc1ccccc1 47844068 RIIJHQMEMCVGMQ-CYBMUJFWSA-N 313.375 1.764 30 30 DDEC CC[C@H](C)C[C@]1(CC)C(=O)N(C[C@H]2CO2)C(=O)N1C[C@H]1CO1 255969893 DQAHCWJRTIMIAN-WFGGJUAMSA-N 310.394 1.633 30 30 DDEC C[C@H](COCCOC[C@H]1CO1)OCCOC(C)(C)[C@@H]1CO1 142058485 GIOZUDDHFKJQDS-RDBSUJKOSA-N 304.383 1.018 30 30 DDEC C[C@@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2c1CCN2 206190280 PEURVXMHTIUQCG-DGCLKSJQSA-N 314.393 1.031 30 30 DDEC C=CCNC(=O)CSc1nnc2c3ccccc3n(C)c2n1 4856218 CKPJNFYSYRFGMQ-UHFFFAOYSA-N 313.386 1.911 30 30 DDEC Cc1c(NN=C2C=NC(=N)S2)c(=O)n(-c2ccccc2)n1C 725274143 NXTDNWQDJHBKBR-UHFFFAOYSA-N 314.374 1.962 30 30 DDEC CCC(=NNC(N)=S)[C@H]1C(=O)N(c2ccccc2)N=C1C 254589382 OTSSMGDBYOBPRY-LBPRGKRZSA-N 303.391 1.625 30 30 DDEC CN1c2ccccc2C(=O)/C(=C\Nc2ccccn2)S1(=O)=O 4695242 QOOIKFNRFXPAAZ-JLHYYAGUSA-N 315.354 1.997 30 30 DDEC CC[C@H](C)C[C@]1(CC)C(=O)N(C[C@@H]2CO2)C(=O)N1C[C@H]1CO1 255969892 DQAHCWJRTIMIAN-RSUWNVLCSA-N 310.394 1.633 30 30 DDEC COCCn1cnc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 953037769 WYDHLCQHZVTNMT-UHFFFAOYSA-N 302.183 1.982 30 30 DDEC COC(=O)c1ccc(/C=N/NC(N)=S)n1-c1ccc(F)cc1 110714 RESQMFAPZRMDBK-CAOOACKPSA-N 320.349 1.570 30 30 DDEC CS(=O)(=O)/C(C#N)=N/Nc1ccc(OC(F)(F)F)cc1 125640 IYTRLCBVAJCSIV-CXUHLZMHSA-N 307.253 1.879 30 30 DDEC CS/C(=N\C(N)=N/[N+](=O)[O-])N(C)Cc1cccc(Cl)c1 13467520 RVBQDMYYPXBFQX-KAMYIIQDSA-N 315.786 1.997 30 30 DDEC CC1(C)OC[C@@H](COCCOCCOCCOCCC#N)O1 1565503653 ZBWLPBKAWVLZMJ-CQSZACIVSA-N 317.382 1.118 30 30 DDEC C=C(Br)CC1([C@H](C)CC)C(=O)NC(=O)NC1=O 18167404 FWZMBTIUIQUJFF-ZCFIWIBFSA-N 303.156 1.684 30 30 DDEC biogenic,in-man COC(=O)c1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cn1C 4364640 AFAUHBKAGJKIQE-GIDUJCDVSA-N 303.278 1.561 30 30 DDEC C[C@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1CCN2 206190250 PEURVXMHTIUQCG-AAEUAGOBSA-N 314.393 1.031 30 30 DDEC CS(=O)(=O)OC[C@@H]1CCCN1C(=O)OCc1ccccc1 39130646 RIIJHQMEMCVGMQ-ZDUSSCGKSA-N 313.375 1.764 30 30 DDEC COc1cc(Br)c(O)c(C=NNC(N)=S)c1 254565878 FJXMFGLNGKNABH-UHFFFAOYSA-N 304.169 1.330 30 30 DDEC COC(=O)N1CCC2(CC1)CN(C(=O)OC(C)(C)C)[C@@H]2C#N 2265385486 ADBSJDAGFFPNNX-LLVKDONJSA-N 309.366 1.978 30 30 DDEC Cc1ccc(C(=O)N2CCN(c3nccnc3C#N)CC2)cc1 170739 ZQERCZLQHDNMJT-UHFFFAOYSA-N 307.357 1.619 30 30 DDEC C#CCOC(=O)NC(=O)c1c(C)noc1-c1snnc1C 12369722 CTZGBZQWWIBHCH-UHFFFAOYSA-N 306.303 1.310 30 30 DDEC CCOC(=O)c1cn2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1 197970459 UOTLJYMWHYSDQF-UHFFFAOYSA-N 316.166 1.810 30 30 DDEC Cc1ccc(N2CC(=O)N(/N=C/c3ccncc3)CC2=O)cc1 160288 QWGXKJIYVFEKCC-VXLYETTFSA-N 308.341 1.599 30 30 DDEC COC(=O)C1=C(C)NC(=O)[C@H]1C=NOCc1ccccc1F 255980657 JFJDMRSFOKBPJY-NSHDSACASA-N 306.293 1.521 30 30 DDEC CSc1ccc(C=C2SC(=NC(CO)CO)NC2=O)cc1 2265269935 SQTVMTKFLBDZGX-UHFFFAOYSA-N 324.427 1.322 30 30 DDEC O=C(N[C@H]1CC(=NO)c2cc3c(cc21)OCO3)C(F)(F)F 309619131 VZPDHWQSJUAYNW-ZETCQYMHSA-N 302.208 1.717 30 30 DDEC C=C1CC[C@@H]2[C@H](CS(=O)(=O)O)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 256297313 IDSMFDGIKYVJPL-NDKCEZKHSA-N 312.387 1.964 30 30 DDEC biogenic CC(C)(C)OC(=O)/N=C(\N=C(/O)OC(C)(C)C)NOCCN 59186445 BOVGTDZSMVLLGA-UHFFFAOYSA-N 318.374 1.487 30 30 DDEC Cc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(N=CN(C)C)n1 254344226 UUGBTZPMWZCZAD-UHFFFAOYSA-N 315.333 1.730 30 30 DDEC C/C(COc1ccc(-c2csnn2)cc1)=N\NC(N)=S 12368877 RXJPURMCCPUZLR-RIYZIHGNSA-N 307.404 1.793 30 30 DDEC C#CCOC[C@H](COc1c(OC)cccc1OC)OC(N)=O 3632779 UOPZXKJWRBRFRZ-LLVKDONJSA-N 309.318 1.196 30 30 DDEC CN1c2ccccc2C(=O)/C(=C/N=S(C)(C)=O)S1(=O)=O 149413 PQJJQZFSVFGZJM-FLIBITNWSA-N 314.388 1.218 30 30 DDEC COc1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1OC 4363818 ZRKDREPNHABUOP-UHFFFAOYSA-N 323.374 1.522 30 30 DDEC Cc1ccc(S(=O)(=O)OCCC2CS(=O)(=O)C2)cc1 306887192 UDYQTGYGZRTOHL-UHFFFAOYSA-N 304.389 1.135 30 30 DDEC Cc1cc(C(=O)O/N=C(\N)COc2ccc([N+](=O)[O-])cc2)no1 8536225 NZQFOKQLHDRVBD-UHFFFAOYSA-N 320.261 1.399 30 30 DDEC CC(=O)O[C@@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@]31C)OC(=O)[C@@H]2C 5735937 NEIIKBWBBCJSQU-PUYFHLGZSA-N 306.358 1.897 30 30 DDEC biogenic,in-vitro COc1nc(N2CCOCC2)ccc1B1OC(C)(C)C(C)(C)O1 206193843 RJQSAFOVKYVFDZ-UHFFFAOYSA-N 320.198 1.226 30 30 DDEC NCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@H]12 223195304 YZGOWXGENSKDSE-GJZGRUSLSA-N 324.421 1.144 30 30 DDEC CC1(C)OB(c2ccc3c(c2)CCCS3(=O)=O)OC1(C)C 692276794 GMDVZCMTIBNJNU-UHFFFAOYSA-N 308.208 1.706 30 30 DDEC CCOC(=O)c1cc(C)nc(N2CCC(C(N)=O)CC2)c1C#N 19835124 GTSSCAPBVJKGCT-UHFFFAOYSA-N 316.361 1.140 30 30 DDEC C[C@H](NC(=O)[C@@H](CS)Cc1ccc2c(c1)OCO2)C(=O)O 33968002 TXSINLUUGRGAJO-WCBMZHEXSA-N 311.359 1.093 30 30 DDEC in-vitro COC(=O)c1cc2c(c(B3OC(C)(C)C(C)(C)O3)c1)OCC2 2265383629 GSPFNKKIQWOGTR-UHFFFAOYSA-N 304.151 1.707 30 30 DDEC N#Cc1nn(-c2ccccc2)c(=O)n(Cc2ccccc2)c1=O 170610 KAMLAOKEMPFCDK-UHFFFAOYSA-N 304.309 1.314 30 30 DDEC CC(C)(O)C(C)(C)OB(O)c1ccc(C(F)(F)F)cc1C#N 200322064 LUORMKGHYZBEEF-UHFFFAOYSA-N 315.100 1.831 30 30 DDEC CC1=CC(=O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@H]21 49792517 WDYBZQLVYRBSPT-ZICNYRAQSA-N 318.369 1.285 30 30 DDEC biogenic,in-vitro N#CCCN(Cc1ccccc1)C(=O)c1nccnc1C(=O)O 4332785 LWSUBIFPPLUZDU-UHFFFAOYSA-N 310.313 1.731 30 30 DDEC CSC(=NC#N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 254881076 BGOVDQBUQRSQII-UHFFFAOYSA-N 305.363 1.917 30 30 DDEC CC1(C)OB(c2ccc(-c3noc(N)n3)c(F)c2)OC1(C)C 230547149 CQYLBHSPDGIXNO-UHFFFAOYSA-N 305.118 1.757 30 30 DDEC Cc1ccc(S(=O)(=O)OC[C@@H](O)CNC(C)(C)C)cc1 4071733 YKVYOVCNJDNDAQ-LBPRGKRZSA-N 301.408 1.449 30 30 DDEC CC[C@H](C)C[C@]1(CC)C(=O)N(C[C@@H]2CO2)C(=O)N1C[C@@H]1CO1 5924832 DQAHCWJRTIMIAN-VPWBDBDCSA-N 310.394 1.633 30 30 DDEC CC1(C)OC[C@H](COCCOCCOCCOCCC#N)O1 1565503652 ZBWLPBKAWVLZMJ-AWEZNQCLSA-N 317.382 1.118 30 30 DDEC CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])[C@H](OS(C)(=O)=O)C1 143528401 BOFMGGHHMYAOKN-HTQZYQBOSA-N 306.344 1.261 30 30 DDEC N#CCCN(Cc1cccs1)C(=O)c1nccnc1C(=O)O 4332787 LJTPEQASEHSUBG-UHFFFAOYSA-N 316.342 1.792 30 30 DDEC COC(=O)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2o1 381995181 PXVBTLILKYTRKH-UHFFFAOYSA-N 303.123 1.914 30 30 DDEC CC(C)(C)S(=O)(=O)C/C(N)=N/OC(=O)Nc1ccccc1 4344850 BYEKGNICGAIMID-UHFFFAOYSA-N 313.379 1.721 30 30 DDEC Cc1cc(C)n(-c2ccc(N/N=C(/C#N)S(C)(=O)=O)cc2)n1 110218 MUCAPFNZWVFEJC-VKAVYKQESA-N 317.374 1.783 30 30 DDEC C/C(=N\N=C1\NC(=O)[C@H](CC(=O)O)S1)c1ccc(F)cc1 4709228 WOFDVIFOEBBBDH-NPVNMOQSSA-N 309.322 1.612 30 30 DDEC O=[N+]([O-])c1ccc(C=NNS(=O)(=O)c2ccccc2)cc1 254753049 UWKNTTUNLKIASF-UHFFFAOYSA-N 305.315 1.907 30 30 DDEC CC(C)(C)NC(=S)N/N=C/C=N/NC(=S)NC(C)(C)C 3134089 CUKVJPQNPOQDQY-FNCQTZNRSA-N 316.500 1.483 30 30 DDEC CC(C)(C)OC(=O)NCCCOC(=O)ON1C(=O)CCC1=O 238142743 JRNBTASSMKXPNN-UHFFFAOYSA-N 316.310 1.118 30 30 DDEC N=C(N)N=C1NC(=O)C(=Cc2ccccc2-n2cccn2)S1 2265278787 HOEJHPUCBMCGMN-UHFFFAOYSA-N 312.358 1.326 30 30 DDEC COC(=O)N1CCC2(CC1)CN(C(=O)OC(C)(C)C)[C@H]2C#N 2265385487 ADBSJDAGFFPNNX-NSHDSACASA-N 309.366 1.978 30 30 DDEC CNC(=S)N/N=C/c1ccc(OC)c(Br)c1 172105 HXOWZOBZVQRHOS-AWNIVKPZSA-N 302.197 1.886 30 30 DDEC Cc1nnsc1C(=O)N1CCN(c2ccc(C#N)cn2)CC1 20230264 GHMYQAMYPYMAFZ-UHFFFAOYSA-N 314.374 1.076 30 30 DDEC CCC(=O)On1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 498050494 GGCVSJMKSXWHFE-UHFFFAOYSA-N 324.381 1.816 30 30 DDEC CCOC(=O)C[C@@H](O)COS(=O)(=O)c1ccc(C)cc1 82037373 QUWFDPDJSQDORP-LLVKDONJSA-N 302.348 1.014 30 30 DDEC CCC(=NNC(N)=S)[C@@H]1C(=O)N(c2ccccc2)N=C1C 254589380 OTSSMGDBYOBPRY-GFCCVEGCSA-N 303.391 1.625 30 30 DDEC COC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)C(OC)OC 22063067 WJMUEQYQRJJCRC-FLIBITNWSA-N 309.274 1.339 30 30 DDEC in-vitro CC1(C)OB(c2ccc3c(ccn3S(C)(=O)=O)c2)OC1(C)C 205215232 JOEBQSWPZBLOGV-UHFFFAOYSA-N 321.207 1.748 30 30 DDEC COc1ccccc1NC(=S)[C@@H](C#N)C(=O)N1CCOCC1 4306838 LNNKAZIDRMOBKQ-LLVKDONJSA-N 319.386 1.433 30 30 DDEC CCCCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 100056952 HICSQFRUQXWIGI-UXXRCYHCSA-N 322.467 1.270 30 30 DDEC N/C(=N\O)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12 4349265 KVIDWHKSMPKCBB-UHFFFAOYSA-N 313.161 1.861 30 30 DDEC C[C@H](COCCOC[C@@H]1CO1)OCCOC(C)(C)[C@@H]1CO1 142058019 GIOZUDDHFKJQDS-MCIONIFRSA-N 304.383 1.018 30 30 DDEC O=[N+]([O-])c1ccccc1C=NNS(=O)(=O)c1ccccc1 254463423 PVMNFBBXCNFAJN-UHFFFAOYSA-N 305.315 1.907 30 30 DDEC Cc1c(/C=N/NC(N)=S)c(=O)n2c([nH]c3ccccc32)c1C#N 156752 FUQQBGWUBDVJIQ-CNHKJKLMSA-N 324.369 1.128 30 30 DDEC C=CCO[C@@H]1[C@H](O)[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 39957176 ASPVDBYGHHICFR-GGGWTEGZSA-N 322.357 1.404 30 30 DDEC in-vitro COC(=O)C1=C(OS(=O)(=O)c2ccc(C)cc2)CSC1 2153792 WSUNYXZGRAAUQR-UHFFFAOYSA-N 314.384 1.874 30 30 DDEC CC(C)S(=O)(=O)C/C(N)=N/OCc1ccc(Cl)cc1 4351724 OIHRYOZANCHSNO-UHFFFAOYSA-N 304.799 1.952 30 30 DDEC NN/C(=N\S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 4366675 IBKFZEZREASRQP-UHFFFAOYSA-N 324.793 1.960 30 30 DDEC C=CCO[C@@H]1[C@H](O)[C@@H](OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21 39957175 ASPVDBYGHHICFR-NEMWNAMBSA-N 322.357 1.404 30 30 DDEC CCOS(=O)(=O)CCCNC(=O)OCc1ccccc1 669370995 LKJYFVQRVUXXCO-UHFFFAOYSA-N 301.364 1.669 30 30 DDEC C=CCOC[C@@]1(C(=O)O)CN(C(=O)OC(C)(C)C)CCO1 1535645810 ATYORHCULVVYFH-CQSZACIVSA-N 301.339 1.280 30 30 DDEC COC(=O)C1=C(C)NC(=O)[C@@H]1C=NOCc1ccccc1F 255980656 JFJDMRSFOKBPJY-LLVKDONJSA-N 306.293 1.521 30 30 DDEC CC(C)S(=O)(=O)C/C(N)=N/OCc1cccc(Cl)c1 4351727 IPLRITVJBUSOQL-UHFFFAOYSA-N 304.799 1.952 30 30 DDEC C#CCOC[C@@H](COc1c(OC)cccc1OC)OC(N)=O 3632780 UOPZXKJWRBRFRZ-NSHDSACASA-N 309.318 1.196 30 30 DDEC CCOC(=O)[C@@H]1C[C@@H]2O[C@@H]2[C@@H]1NC(=O)OCc1ccccc1 32099034 OONVFKOJAQYZJO-RQJABVFESA-N 305.330 1.632 30 30 DDEC COc1ccc(OC/C(N)=N/OC(=O)c2cc(C)on2)cc1 8536223 IFMAJDBJBWNJHF-UHFFFAOYSA-N 305.290 1.500 30 30 DDEC O=C(O)C1=CC(=NNc2ccc(O)c(C(=O)O)c2)C=CC1=O 271778286 ULGVHUUBIHTFAM-UHFFFAOYSA-N 302.242 1.008 30 30 DDEC N/C(=N\O)C1=NNc2ccccc2N(Cc2ccccc2)C1=O 100367373 GAECBAVHFVGHLK-UHFFFAOYSA-N 309.329 1.748 30 30 DDEC in-man FC(F)(COC[C@@H]1CO1)C(F)(F)C(F)(F)COC[C@@H]1CO1 5157211 OIGSRLUDJHIAPI-HTQZYQBOSA-N 324.217 1.723 30 30 DDEC CCc1ccnc(CC(/C=C/[C@H](C)[N+](=O)[O-])=N/O)c1C(N)=O 2574202 IUZSRLKYOVAHFC-STHVKCEXSA-N 306.322 1.337 30 30 DDEC COC(=O)[C@H](OC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2265364038 DFYCNZLFYMZSAF-CYBMUJFWSA-N 306.167 1.846 30 30 DDEC C[C@H](CC(C)(C)CC(=O)OC[C@H]1CO1)C(=O)OC[C@H]1CO1 256005616 UYCWWICJTSIJIU-IJLUTSLNSA-N 300.351 1.313 30 30 DDEC CCCS(=O)(=O)C/C(N)=N/OC(=O)c1ccccc1Cl 4344855 LMOVQNJATXTSCJ-UHFFFAOYSA-N 318.782 1.594 30 30 DDEC CC1(C)OB(c2cncc(Br)c2C=O)OC1(C)C 306815743 DBPUCFZENSBJKJ-UHFFFAOYSA-N 311.972 1.956 30 30 DDEC Cc1nsc2[nH]c(=O)n(/N=C/c3ccc(O)cc3)c(=O)c12 5765025 ALZDMJPUQGYCAX-MKMNVTDBSA-N 302.315 1.043 30 30 DDEC Cc1cc(Br)ccc1C(=O)ON1C(=O)CCC1=O 725328010 GFOJHCWIODYIHS-UHFFFAOYSA-N 312.119 1.978 30 30 DDEC CC1(C)O[C@H]2[C@@H](O1)C(=O)C(CP)=C[C@@]21COC(C)(C)O1 2265352156 TZDDJDUHZOVWFX-COPLHBTASA-N 300.291 1.412 30 30 DDEC CCOC(=O)C[C@H](O)COS(=O)(=O)c1ccc(C)cc1 82037372 QUWFDPDJSQDORP-NSHDSACASA-N 302.348 1.014 30 30 DDEC C=C1CC[C@@H]2[C@H](CS(=O)(=O)O)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@H]12 214355168 IDSMFDGIKYVJPL-DGTMBMJNSA-N 312.387 1.964 30 30 DDEC biogenic C=CCOC(=O)NCCOC(=O)OCCOC(=O)C(=C)C 34065130 KVWLRDVRAFLQPD-UHFFFAOYSA-N 301.295 1.171 30 30 DDEC Cc1nnsc1C(=O)OCCN(C)c1ccc(C#N)cn1 20230175 CESHQLJSPLVMTJ-UHFFFAOYSA-N 303.347 1.406 30 30 DDEC CC(=O)ON1C(C)(C)C=C(CO[S@](C)(=O)=S)C1(C)C 95748901 RUCAIWYAKKISFZ-IBGZPJMESA-N 307.437 1.571 30 30 DDEC C=C(C)C(=O)OCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1 5158200 GOGCLLMDQOJKHB-UHFFFAOYSA-N 322.269 1.359 30 30 DDEC C[C@@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2 117625210 LOWWYYZBZNSPDT-BZNIZROVSA-N 310.361 1.299 30 30 DDEC C[C@H]1C[C@H]2OC(=O)[C@]3(C)[C@H]2[C@H](O[C@@]3(C)O)[C@]2(C)C(=O)C=C[C@H]12 207856968 CNIULSUYTFOEHN-ODFOPIAHSA-N 306.358 1.443 30 30 DDEC N#Cc1cnn(-c2ncnc3c2cnn3-c2ccccc2)c1N 160264 MVIUIVAKKFYZNX-UHFFFAOYSA-N 302.301 1.455 30 30 DDEC O=S(=O)(/N=C(\O)NN1CCCC1)c1ccc(Cl)cc1 1513 HNSCCNJWTJUGNQ-UHFFFAOYSA-N 303.771 1.543 30 30 DDEC in-man O=[N+]([O-])c1cccc(C=NNS(=O)(=O)c2ccccc2)c1 13120004 SKRKKLVWIJOXCD-UHFFFAOYSA-N 305.315 1.907 30 30 DDEC CCCCCCCC(=O)NCCN(CCO)CCC(=O)O 103845227 OKFFNIVTSMRGQI-UHFFFAOYSA-N 302.415 1.232 30 30 DDEC Cc1ccc(OS(=O)(=O)OC(F)(F)F)c([N+](=O)[O-])n1 100046172 ZDUICTKEKNXKQQ-UHFFFAOYSA-N 302.186 1.458 30 30 DDEC C[C@H](N1[C@H]2CC[C@H]1CC1(CO1)C2)[C@]1(C#N)C=C(C(=O)O)C=CN1 267330388 VZWNSMNEKCJMPD-PLNCSYRRSA-N 315.373 1.161 30 30 DDEC NCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12 223195362 YZGOWXGENSKDSE-HUUCEWRRSA-N 324.421 1.144 30 30 DDEC CC1(C)OB(c2ccc(NS(C)(=O)=O)cc2F)OC1(C)C 225142381 DFZLEYLYNRKHIV-UHFFFAOYSA-N 315.175 1.496 30 30 DDEC CCCCNC(=O)N1CCCN(c2ccc(C#N)cn2)CC1 19880163 ZUOJRDSZPXHPDN-UHFFFAOYSA-N 301.394 1.975 30 30 DDEC N/C(=N\OC(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1 4394836 QBBJDKZHDXSZLT-UHFFFAOYSA-N 317.267 1.795 30 30 DDEC C=CC[C@H](NC(=O)c1cc(N)c(N)cc1OC)[C@@H]1CCCN1 33610915 ZTZDCKKYIMXXCT-KBPBESRZSA-N 304.394 1.286 30 30 DDEC CC(=NNC(=S)NC[C@H]1CCCO1)c1ccc2c(c1)OCO2 242473288 FFNHTARTRGTYHT-GFCCVEGCSA-N 321.402 1.782 30 30 DDEC N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CCSCC1 19834559 IEIGQKLGRSLTEE-UHFFFAOYSA-N 319.839 1.392 30 30 DDEC N#Cc1cn(C2CCN(Cc3ccccc3)CC2)c(=O)nc1O 35588648 FXFZUSMIEQUTLJ-UHFFFAOYSA-N 310.357 1.658 30 30 DDEC O=C(O)CN=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)S1 2265279274 ZWUSTBLSVZUOSP-UHFFFAOYSA-N 306.299 1.060 30 30 DDEC COC(=O)C/C(N[C@H](C)c1ccccc1)=C(/C(C)=O)C(=O)OC 136467176 VBJZSHLQKJDQKH-KTEBKFLVSA-N 319.357 1.916 30 30 DDEC N/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1cnccn1 4351296 ZPJIDLNAMTUWIW-UHFFFAOYSA-N 310.235 1.973 30 30 DDEC C[C@H](COCCOC[C@@H]1CO1)OCCOC(C)(C)[C@H]1CO1 256287040 GIOZUDDHFKJQDS-MGPQQGTHSA-N 304.383 1.018 30 30 DDEC COC(=O)/C=C(\O/N=C(/N)c1ccc(Cl)cc1)C(=O)OC 4300244 HJUXUYBTPUSTAA-YFHOEESVSA-N 312.709 1.207 30 30 DDEC FC(F)(COC[C@H]1CO1)C(F)(F)C(F)(F)COC[C@@H]1CO1 5134882 OIGSRLUDJHIAPI-OCAPTIKFSA-N 324.217 1.723 30 30 DDEC CC1(C)OB(c2ccccc2OCC2OCCO2)OC1(C)C 196315711 MWZSVLSZRVYSFZ-UHFFFAOYSA-N 306.167 1.738 30 30 DDEC C#CCSc1nc(C(OC)OC)c(C(=O)OC)cc1C#N 2144436 RFMISISUTGKBMZ-UHFFFAOYSA-N 306.343 1.757 30 30 DDEC Cc1c(Br)nn(C)c1B1OC(C)(C)C(C)(C)O1 2265385234 UJHIVYOLMLBERK-UHFFFAOYSA-N 300.993 1.790 30 30 DDEC Cc1cc(S(=O)(=O)/N=C(\N)c2cccnc2)cc(C)c1F 20421172 DQSSAVUNFNMAKN-UHFFFAOYSA-N 307.350 1.932 30 30 DDEC Cc1ccc(S(=O)(=O)N/N=C(/S)NC(C)(C)C)cc1 13657871 HFUMYSBDWSPAGF-UHFFFAOYSA-N 301.437 1.862 30 30 DDEC CC1=C([n+]2ccccc2)C(=O)NC(=O)/C1=N\Nc1ccccc1 5116070 JOQULYYNFDXJPC-UHFFFAOYSA-O 307.333 1.330 30 30 DDEC CN1[C@H]2CC[C@H]1CC(NS(=O)(=O)c1ccc(C#N)cc1)C2 100244210 WNOMQHJFVNVAPJ-KBPBESRZSA-N 305.403 1.462 30 30 DDEC CCO/N=C(\C=C\[C@@H](C)[N+](=O)[O-])CNC(=O)c1cccnc1 95869829 BSMGQVOYPQZEOC-PDERHGENSA-N 306.322 1.425 30 30 DDEC CC(=O)ON1C(C)(C)C=C(CO[S@@](C)(=O)=S)C1(C)C 103564495 RUCAIWYAKKISFZ-LJQANCHMSA-N 307.437 1.571 30 30 DDEC CCS(=O)(=O)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O 28758557 HVSJHHXUORMCGK-KBPBESRZSA-N 324.402 1.413 30 30 DDEC in-vitro C#CCNC[C@H](O)COc1c(C(C)C)ccc(C)c1C(=O)OC 31982917 XQPZMLWDJXTBRD-AWEZNQCLSA-N 319.401 1.868 30 30 DDEC Cc1ccc(Br)cc1C(=O)ON1C(=O)CCC1=O 725328020 JCRUPHUAPVCAFP-UHFFFAOYSA-N 312.119 1.978 30 30 DDEC CC1(C)OB(c2ccc(OCC3OCCO3)cc2)OC1(C)C 196236324 NEWLAHZKEXJOOZ-UHFFFAOYSA-N 306.167 1.738 30 30 DDEC C[C@H](CC(C)(C)CC(=O)OC[C@@H]1CO1)C(=O)OC[C@H]1CO1 256005615 UYCWWICJTSIJIU-GRYCIOLGSA-N 300.351 1.313 30 30 DDEC O=C1Nc2c(nc(=S)[nH]c2O)N/C1=C/C(=O)c1ccccc1 18145604 RLVSQCAIXKYJCU-SOFGYWHQSA-N 314.326 1.976 30 30 DDEC N/N=C(/Cn1nnc(N2CCCCC2)n1)c1ccc(Cl)cc1 4709063 FZOFGHNTJQZDGY-LGMDPLHJSA-N 319.800 1.680 30 30 DDEC NCCc1nc2cccc(C#Cc3cccc(C(N)=O)c3)c2[nH]1 2265384594 XJBGTRXEYDSBTB-UHFFFAOYSA-N 304.353 1.563 30 30 DDEC CON=C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC 254577954 UGDJSTFUSFNMPI-JTQLQIEISA-N 319.144 1.897 30 30 DDEC CCCCCCCN(CP(=O)(O)O)CP(=O)(O)O 100314085 GIFYDPWFQBDXKA-UHFFFAOYSA-N 303.232 1.529 30 30 DDEC COC(=O)N[C@@H]1C=C(Br)C(=O)[C@H]2OC(C)(C)O[C@H]21 2265351480 BSHQTOMZHKOCHB-BWVDBABLSA-N 320.139 1.093 30 30 DDEC C=CCO[C@@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O 39957174 HSOXWCQWDJWNDH-VRXFMZDNSA-N 322.357 1.404 30 30 DDEC in-vitro C=CCOC[C@]1(C(=O)O)CN(C(=O)OC(C)(C)C)CCO1 1535645808 ATYORHCULVVYFH-AWEZNQCLSA-N 301.339 1.280 30 30 DDEC CCOCCOCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1 725240063 WHCUVQBIQXZUSP-UHFFFAOYSA-N 310.203 1.235 30 30 DDEC COCc1cc(=O)[nH]c(/N=C(/N)Nc2c(F)cccc2F)n1 18179081 FMLZAWVULLUWJZ-UHFFFAOYSA-N 309.276 1.253 30 30 DDEC C[C@H]1CN(C(=O)CC#N)[C@@]12CCN(c1ncnc3[nH]ccc13)C2 117625208 LOWWYYZBZNSPDT-MEDUHNTESA-N 310.361 1.299 30 30 DDEC N#Cc1c(Cl)cccc1N1CCC(C(=O)N/C=N/O)CC1 3171103 XOPWKMSTSWKVDR-UHFFFAOYSA-N 306.753 1.962 30 30 DDEC CSC(=NC(=N)N[N+](=O)[O-])NCc1ccccc1Cl 3120859 DBPZSVZAOIFIRH-UHFFFAOYSA-N 301.759 1.865 30 30 DDEC C[C@@H](N1[C@H]2CC[C@H]1CC1(CO1)C2)[C@]1(C#N)C=C(C(=O)O)C=CN1 267330383 VZWNSMNEKCJMPD-LRCAOYNASA-N 315.373 1.161 30 30 DDEC C[C@@H](N1[C@H]2CC[C@H]1CC1(CO1)C2)[C@@]1(C#N)C=C(C(=O)O)C=CN1 267330391 VZWNSMNEKCJMPD-YSLLHCQFSA-N 315.373 1.161 30 30 DDEC Cn1ncc(C(=O)O/N=C(\N)c2ccccc2)c1-n1cccc1 4324159 QQIDCEAPUCLHDJ-UHFFFAOYSA-N 309.329 1.688 30 30 DDEC C[C@H](CC(C)(C)CC(=O)OC[C@@H]1CO1)C(=O)OC[C@@H]1CO1 6036137 UYCWWICJTSIJIU-WOPDTQHZSA-N 300.351 1.313 30 30 DDEC C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H](OC(C)=O)[C@H]12 1564767 DCNRYQODUSSOKC-XEDPXJHJSA-N 304.342 1.817 30 30 DDEC CN(C)/C=N/c1nc(Sc2ccc([N+](=O)[O-])cn2)n(C)n1 4336024 ZVOZFNSCSXMSCA-NTUHNPAUSA-N 307.339 1.491 30 30 DDEC COC(=O)C1=C(C(=O)OC)[C@@H](Br)CCCC1=O 33802546 KZXNAXYHSQDPHM-LURJTMIESA-N 305.124 1.146 30 30 DDEC CCO/N=C(\C=C\[C@H](C)[N+](=O)[O-])CNC(=O)c1cccnc1 95869830 BSMGQVOYPQZEOC-FFKGXGFUSA-N 306.322 1.425 30 30 DDEC COCc1cc(=O)nc(/N=C(/N)Nc2ccccc2SC)[nH]1 18152575 ZCINFDGYALNISU-UHFFFAOYSA-N 319.390 1.697 30 30 DDEC CC1(C)OB(c2cnc(NCc3ccncc3)nc2)OC1(C)C 206055501 FSYJXPWTDITFAF-UHFFFAOYSA-N 312.182 1.783 30 30 DDEC Cc1nn(-c2ccccc2)nc1C(=O)ONC(=O)c1ccco1 150973 CSILQTKYTJTNJA-UHFFFAOYSA-N 312.285 1.671 30 30 DDEC CC1(C)OB(c2cnc(CO)cc2C(F)(F)F)OC1(C)C 309781659 LDHAIHZAVQTLGQ-UHFFFAOYSA-N 303.089 1.892 30 30 DDEC COC(=O)[C@@H](OC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2265364039 DFYCNZLFYMZSAF-ZDUSSCGKSA-N 306.167 1.846 30 30 DDEC CS[C@H]1CS(=O)(=O)CC1=NOC(=O)Nc1ccccc1 254827115 XOTKIGFETNYHAA-NSHDSACASA-N 314.388 1.751 30 30 DDEC CS[C@@H]1CS(=O)(=O)CC1=NOC(=O)Nc1ccccc1 254827113 XOTKIGFETNYHAA-LLVKDONJSA-N 314.388 1.751 30 30 DDEC CC(=O)C=Cc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 2265270000 ONDAHGZPXJAXKA-UHFFFAOYSA-N 312.325 1.723 30 30 DDEC CN1c2ccsc2C(=O)/C(=C\Nc2ncccn2)S1(=O)=O 13466165 RWATVJNCCJYPSE-VQHVLOKHSA-N 322.371 1.454 30 30 DDEC C=CC[C@H](NC(=O)c1cc(N)c(N)cc1OC)[C@H]1CCCN1 33610917 ZTZDCKKYIMXXCT-KGLIPLIRSA-N 304.394 1.286 30 30 DDEC O=C1C(Br)=C[C@@H]2[C@H]1[C@@H]1C=C[C@@]2(Br)C1=O 16925007 QPIIZGUQJCFMDJ-IGMRMVRISA-N 317.964 1.983 30 30 DDEC COc1cccc(N2CC(=O)N(/N=C/c3ccccn3)CC2=O)c1 160307 INQRPSBXIHAKEJ-VXLYETTFSA-N 324.340 1.300 30 30 DDEC CN(C)/C=N/C(=O)c1sc(S(C)(=O)=O)c2c1CCC=C2 4351257 XRYBJRWKNAGPPL-RIYZIHGNSA-N 312.416 1.841 30 30 DDEC