smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)(C)N1C(=O)NC(=O)/C(=C/NCCO)C1=O 101032649 JZJSVSKQACJACJ-SREVYHEPSA-N 255.274 -0.671 10 40 CBCB Cc1cn([C@H]2C[C@H](O)[C@@H](CON=[N+]=[N-])O2)c(=O)[nH]c1=O 39583256 PJWIJKPFIJBQCZ-XLPZGREQSA-N 283.244 -0.265 10 40 CBCB CN1C(=O)NC(=O)/C(=C\NCCN2CCCCC2)C1=O 20025105 UZHVSJRAGSEQHK-MDZDMXLPSA-N 280.328 -0.346 10 40 CBCB O=C1NN=C(C(F)(F)F)/C1=C/NN1CCOCC1 12351304 HWOAHYIXSSNOHU-WAYWQWQTSA-N 264.207 -0.245 10 40 CBCB [N-]=[N+]=N[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO 16942629 YIEFKLOVIROQIL-SHYZEUOFSA-N 252.234 -0.216 10 40 CBCB Nc1nc2[nH]c(/N=N/SCCO)nc2c(=O)[nH]1 17312810 BDJOZVYRTVFGBS-BUHFOSPRSA-N 255.263 -0.047 10 40 CBCB COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O 35466172 NQIZIOGKLJAGSU-ZETCQYMHSA-N 255.226 -0.639 10 40 CBCB biogenic,in-vitro CN1C(=O)C(=CNc2ncccn2)C(=O)N(C)C1=O 6413620 AJJTWTSNWROIPN-UHFFFAOYSA-N 261.241 -0.177 10 40 CBCB C[C@@H]1C(=O)NC(=O)N1c1nc(N(C)C)nc(N(C)C)n1 994909 KIAKUKIOZDDDHK-ZCFIWIBFSA-N 279.304 -0.552 10 40 CBCB Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](C(=O)O)O2)c(=O)[nH]c1=O 5853778 YPULTFJGCRVCPG-LYFYHCNISA-N 281.228 -0.104 10 40 CBCB CN(Cc1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O 575422395 VNHHMSDORQMZIR-NEPJUHHUSA-N 270.354 -0.142 10 40 CBCB CN1C(=O)N=C(O)/C(=C\NN2CCOCC2)C1=O 34236678 SYZOHWWMFPBSDA-VOTSOKGWSA-N 254.246 -0.744 10 40 CBCB Nc1ccc(CNCCN[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575423206 ZHQVDQXYAXCCKQ-QWHCGFSZSA-N 299.396 -0.894 10 40 CBCB CNC(=O)c1nc[nH]c1/N=N/SC[C@@H](N)C(=O)O 16949352 GVBKNFBGDSCZLE-GVPQNZMTSA-N 272.290 -0.087 10 40 CBCB O=C1NC(=S)NC(=O)C1=CNCCCn1ccnc1 100777895 SVSGGFQXIYBOEA-UHFFFAOYSA-N 279.325 -0.722 10 40 CBCB NC(=O)c1[nH]cnc1/N=N/SC[C@H](N)C(=O)O 5605512 OZJYOELRWINQGB-GQCOOFHSSA-N 258.263 -0.348 10 40 CBCB [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO 17193969 HETOJIJPBJGZFJ-KVQBGUIXSA-N 292.259 -0.340 10 40 CBCB CN(C)CCCN/C=C1\C(=O)NC(=S)N(C2CC2)C1=O 1841960 JSSNSKXMLVAAQJ-CSKARUKUSA-N 296.396 -0.183 10 40 CBCB O=C1/C(=C\NN2CCOCC2)C(O)=NC(=S)N1C1CC1 20267105 WGKMJIHHWRRUCF-CLFYSBASSA-N 296.352 -0.047 10 40 CBCB O=C(O)COc1ccccc1C=C1C(=O)NC(=O)NC1=O 4808433 PTDKKWFXAVCWKW-UHFFFAOYSA-N 290.231 -0.101 10 40 CBCB CN1C(=O)NC(=O)/C(=C\NCCCn2ccnc2)C1=O 100766844 XNIVVGAFQIGHQQ-VQHVLOKHSA-N 277.284 -0.545 10 40 CBCB Cc1cn([C@@H]2C[C@@H](O)[C@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O 5411327 GKEHVJFBPNPCKI-CSMHCCOUSA-N 267.245 -0.196 10 40 CBCB CCN(CC)CCN/C=C1/C(=O)NC(=O)N(C)C1=O 103806220 UVQGIMVKTKFHBB-HJWRWDBZSA-N 268.317 -0.490 10 40 CBCB [N-]=[N+]=N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO 5663435 ZSNNBSPEFVIUDS-GKROBHDKSA-N 253.218 -0.505 10 40 CBCB CN1C(=O)C(=CNCC[N+](C)(C)C)C(=O)N(C)C1=S 6056778 BBQMDEMABFVCQQ-UHFFFAOYSA-O 285.393 -0.619 10 40 CBCB [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1cnc2c(N)ncnc21 4822652 IFVJLCHSLGMHEY-ZODYKUIJSA-N 292.259 -0.662 10 40 CBCB in-vitro O=C1c2ccccc2C(=O)[C@@]2(O)OCCO[C@]12O 47126 YZJPEXRMPHNUET-VXGBXAGGSA-N 250.206 -0.510 10 40 CBCB biogenic CCCCN1C(=O)NC(=O)/C(=C\NCCN(C)C)C1=O 20023842 YYNQRXYXFYUNIP-MDZDMXLPSA-N 282.344 -0.100 10 40 CBCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NCCCO 5829729 TUYPKGOOPRGYCU-SOFGYWHQSA-N 269.326 -0.752 10 40 CBCB O=C1c2ccccc2C(=O)[C@]2(O)OCCO[C@]12O 47127 YZJPEXRMPHNUET-TXEJJXNPSA-N 250.206 -0.510 10 40 CBCB biogenic Nc1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 217417469 UBSLDYPEMOZZCG-UWVGGRQHSA-N 267.310 -0.036 10 40 CBCB NC(=S)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 5749418 BLDHAFGSCVKARE-LURJTMIESA-N 256.283 -0.073 10 40 CBCB O=C1NN=C(C(F)(F)F)/C1=C\NN1CCOCC1 100408834 HWOAHYIXSSNOHU-AATRIKPKSA-N 264.207 -0.245 10 40 CBCB NC(=S)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O 5749422 BLDHAFGSCVKARE-ZCFIWIBFSA-N 256.283 -0.073 10 40 CBCB CN1C(=O)/C(=C/NCC(=O)NCC(=O)O)SC1=S 618255157 PYAKBZLANOAADX-DJWKRKHSSA-N 289.338 -0.892 10 40 CBCB Cn1c(NC=Cc2cc[n+](C)cc2)cc(=O)n(C)c1=O 1706575 ITYACXCPXHRQBF-UHFFFAOYSA-O 273.316 -0.009 10 40 CBCB CCOC(=O)CN(/N=N/c1nonc1N)c1nonc1N 18117769 BKBIXWQKSCIEIJ-LFIBNONCSA-N 297.235 -0.315 10 40 CBCB O=S1(=O)CC[C@H](/N=N/[C@H]2CCS(=O)(=O)C2)C1 5612937 JJPYIPBRWJFRBQ-MXJIBWSFSA-N 266.344 -0.187 10 40 CBCB CN(Cc1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@H]1O 575422397 VNHHMSDORQMZIR-NWDGAFQWSA-N 270.354 -0.142 10 40 CBCB Nc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575420073 FGDQMNWHIAQQKX-QWRGUYRKSA-N 256.327 -0.484 10 40 CBCB O=C1c2ccccc2C(=O)[C@]2(O)OCCO[C@@]12O 47129 YZJPEXRMPHNUET-RYUDHWBXSA-N 250.206 -0.510 10 40 CBCB biogenic NC(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 17155444 RTCAAHDDCDEFJI-UHFFFAOYSA-N 290.304 -0.388 10 40 CBCB NC(=O)c1nc(/N=N/c2nc[nH]c2C(N)=O)[nH]c1N 104203412 MGHABPBWUALZRM-WUKNDPDISA-N 263.221 -0.672 10 40 CBCB CCN1C(=O)C(=CNCC(=O)NC)C(=O)N(CC)C1=S 8484597 BSMGUOKTAGTWIA-UHFFFAOYSA-N 298.368 -0.799 10 40 CBCB CN1C(=O)/C(=C/NCCN2CCCCC2)C(=O)NC1=S 20025086 WGKXLKOAQZHEEY-MDZDMXLPSA-N 296.396 -0.181 10 40 CBCB CC1(C)[C@@H]2CC[C@]1(C(=O)N1CCNCC1)C(=O)C2=O 103697741 SCGFXIWFJNSUCW-YMTOWFKASA-N 264.325 -0.007 10 40 CBCB O=C1NC(=S)S/C1=C\N1CCN(CCO)CC1 584906251 JZNZUMYGXJSUPW-FPLPWBNLSA-N 273.383 -0.414 10 40 CBCB CCN(CC)CCNC=C1C(=O)N(C)C(=O)N(C)C1=O 19949564 KEJPGCXRYZUURK-UHFFFAOYSA-N 282.344 -0.148 10 40 CBCB CN(C)CCCN/C=C1\C(=O)NC(=S)N(C)C1=O 19994923 DWCHVJSHMMPOGK-BQYQJAHWSA-N 270.358 -0.715 10 40 CBCB O=C1NC(=S)NC(=O)C1=CNCc1ccncc1 20028343 DKTWOELEPZFFHT-UHFFFAOYSA-N 262.294 -0.414 10 40 CBCB NS(=O)(=O)c1ccc(/N=N\N(CCO)CCO)cc1 100530476 YLEMUKSMJIGGAK-SEYXRHQNSA-N 288.329 -0.381 10 40 CBCB O=C1NC(=O)C(=CNCc2ccc3c(c2)OCO3)C(=O)N1 3153230 YAPYFQRBBAYRAY-UHFFFAOYSA-N 289.247 -0.245 10 40 CBCB COc1ccc(N2CCN[C@H](C(=O)NCCO)C2)cc1 257208689 BNFPNLBHYJZNTQ-ZDUSSCGKSA-N 279.340 -0.418 10 40 CBCB C[C@H]1C(=O)NC(=O)N1c1nc(N(C)C)nc(N(C)C)n1 994908 KIAKUKIOZDDDHK-LURJTMIESA-N 279.304 -0.552 10 40 CBCB CN1C(=O)C(=CNN2CCCCC2)C(=O)N(C)C1=O 4837347 PRVXAQXFIWECJJ-UHFFFAOYSA-N 266.301 -0.089 10 40 CBCB CN1C(=O)NC(=O)/C(=C/NCCCn2ccnc2)C1=O 19995311 XNIVVGAFQIGHQQ-CLFYSBASSA-N 277.284 -0.545 10 40 CBCB CCN1C(=O)/C(=C/NCCCN(C)C)C(=O)NC1=S 19997815 MNDIPCGROWDQGJ-CMDGGOBGSA-N 284.385 -0.325 10 40 CBCB Cc1cc(O)nc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)n1 6740812 FPHBFDFTGHBFRJ-UHFFFAOYSA-N 291.267 -0.163 10 40 CBCB CC1(C)[C@H]2CC[C@@]1(C(=O)N1CCNCC1)C(=O)C2=O 103697752 SCGFXIWFJNSUCW-XPTSAGLGSA-N 264.325 -0.007 10 40 CBCB [N-]=[N+]=N[C@H]1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO 5663432 ZSNNBSPEFVIUDS-HAFWLYHUSA-N 253.218 -0.505 10 40 CBCB O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\NCCO 100933635 VGWKACAKDAPBSE-NTMALXAHSA-N 291.332 -0.100 10 40 CBCB [N-]=[N+]=N[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@H]1CO 17142939 YIEFKLOVIROQIL-VMHSAVOQSA-N 252.234 -0.216 10 40 CBCB COCCCN/C=C1\C(=O)NC(=S)N(C)C1=O 5887532 QTVVZEQVVMZKJG-VOTSOKGWSA-N 257.315 -0.631 10 40 CBCB O=C1NC(=O)C(=CNc2ccc(C(=O)O)c(O)c2)C(=O)N1 19597194 WUHCDCKCJILPAY-UHFFFAOYSA-N 291.219 -0.248 10 40 CBCB O=C(Cc1ccc(O)cc1)NC=C1C(=O)NC(=O)NC1=O 6495079 LHKHCMKBDRFWLC-UHFFFAOYSA-N 289.247 -0.699 10 40 CBCB COC(CNC=C1C(=O)N(C)C(=O)N(C)C1=O)OC 8511896 ZODHXPUTVAKVTH-UHFFFAOYSA-N 271.273 -0.871 10 40 CBCB Cc1cn([C@@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O 17060479 GKEHVJFBPNPCKI-PRJMDXOYSA-N 267.245 -0.196 10 40 CBCB [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 83323908 IFVJLCHSLGMHEY-QYYRPYCUSA-N 292.259 -0.662 10 40 CBCB Nc1ccc(CN[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575420074 FGDQMNWHIAQQKX-WDEREUQCSA-N 256.327 -0.484 10 40 CBCB O=C1NC(=S)NC(=O)C1=CNc1nncs1 17204112 OLUCMUIDMSTEFC-UHFFFAOYSA-N 255.284 -0.635 10 40 CBCB Cc1cn([C@@H]2C[C@@H](O)[C@@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O 29234397 ZNPKSOLUIAAPQI-FWWHASMVSA-N 283.244 -0.876 10 40 CBCB CN1C(=O)C(=CNCCN2CCCCC2)C(=O)N(C)C1=O 20790127 QMFIYINNLBWWNL-UHFFFAOYSA-N 294.355 -0.004 10 40 CBCB CN1C(=O)/C(=C\NCCN2CCOCC2)C(=O)N=C1S 103097679 RXRRTKFFJDFWMZ-HJWRWDBZSA-N 298.368 -0.924 10 40 CBCB CC1(C)[C@@H]2CC[C@@]1(C(=O)N1CCNCC1)C(=O)C2=O 103697747 SCGFXIWFJNSUCW-OTYXRUKQSA-N 264.325 -0.007 10 40 CBCB Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 11592709 HBOMLICNUCNMMY-PRJMDXOYSA-N 267.245 -0.196 10 40 CBCB in-vitro Nc1cc(O)c(O)cc1-c1nnn(CC(=O)O)n1 20120441 CCHRYIJNXIALPC-UHFFFAOYSA-N 251.202 -0.582 10 40 CBCB CN(C)CCNC=C1C(=O)N(C)C(=O)N(C)C1=O 19681621 FTZWTFVWKJRABV-UHFFFAOYSA-N 254.290 -0.928 10 40 CBCB Cc1cn([C@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O 6521293 GKEHVJFBPNPCKI-XLPZGREQSA-N 267.245 -0.196 10 40 CBCB in-vitro Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](C(=O)O)O2)c(=O)[nH]c1=O 5853782 YPULTFJGCRVCPG-DSYKOEDSSA-N 281.228 -0.104 10 40 CBCB [N-]=[N+]=NCCOCCOCCOC[C@@H](N)C(=O)O 606241386 BHNVZMHTTIZOKQ-MRVPVSSYSA-N 262.266 -0.242 10 40 CBCB O=C1NC(=O)C(=Cc2ccc(S(=O)(=O)O)o2)C(=O)N1 2321181 FZMNSJYJZUVCAR-UHFFFAOYSA-N 286.221 -0.724 10 40 CBCB O=C(O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 4823190 LGEXHBQSTDPORT-UHFFFAOYSA-N 290.231 -0.101 10 40 CBCB Cc1c([N+](=O)[O-])c(/N=N/N(CCO)CCO)nn1C 5360845 HDZUHLNGXZQERT-ZRDIBKRKSA-N 272.265 -0.078 10 40 CBCB Nc1cc(=O)[nH]c(=O)n1CCc1ccc(O)c(O)c1 8992126 VDHFHWFRDFDIKN-UHFFFAOYSA-N 263.253 -0.227 10 40 CBCB Nc1ccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575420071 FGDQMNWHIAQQKX-GHMZBOCLSA-N 256.327 -0.484 10 40 CBCB CN1C(=O)C(=CNc2cnccn2)C(=O)N(C)C1=O 8511906 RFFJPSYLJOGJRW-UHFFFAOYSA-N 261.241 -0.177 10 40 CBCB COc1ccc(N2CCN[C@@H](C(=O)NCCO)C2)cc1 257208688 BNFPNLBHYJZNTQ-CYBMUJFWSA-N 279.340 -0.418 10 40 CBCB COC(=O)COc1ccc(N(CC(N)=O)CC(N)=O)cc1 36392369 CVQNSIFBCPKHGE-UHFFFAOYSA-N 295.295 -0.985 10 40 CBCB Cc1cc(O)nc(NC=C2C(=O)NC(=S)NC2=O)n1 18249726 YQHPGDFEWXNVPO-UHFFFAOYSA-N 279.281 -0.683 10 40 CBCB O=S1(=O)CC[C@@H](/N=N/[C@@H]2CCS(=O)(=O)C2)C1 5612893 JJPYIPBRWJFRBQ-GAKMQHSGSA-N 266.344 -0.187 10 40 CBCB Nc1ccc(CNCCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575423207 ZHQVDQXYAXCCKQ-STQMWFEESA-N 299.396 -0.894 10 40 CBCB O=C1NC(=S)NC(=O)C1=CNCCCN1CCCCC1 101068720 RIUJBEZKKOAABG-UHFFFAOYSA-N 296.396 -0.133 10 40 CBCB CC(=O)NC1=NC(=O)/C(=C/Nc2nc[nH]n2)S1 618254894 JDESCWLTYUQYJQ-DJWKRKHSSA-N 252.259 -0.177 10 40 CBCB COC(=O)C(CNc1ccc(S(N)(=O)=O)cc1)=[N+]=[N-] 5250166 CKPZGGDOTWFFRO-UHFFFAOYSA-N 284.297 -0.410 10 40 CBCB CCCCN1C(=O)NC(=O)/C(=C\NN2CCOCC2)C1=O 38167982 KATTUFZZMIKXOE-MDZDMXLPSA-N 296.327 -0.414 10 40 CBCB Cc1cc(NC=C2C(=O)NC(=S)NC2=O)n[nH]1 28966364 YUNJCDKUBLPTGC-UHFFFAOYSA-N 251.271 -0.455 10 40 CBCB NC(=O)COc1ccc(C2NNC(=S)NN2)cc1 5894669 CAGPRVKYGAKKHF-UHFFFAOYSA-N 267.314 -0.964 10 40 CBCB O=C1NC(=S)NC(=O)C1=Cc1ccc(C(=O)O)o1 69593662 FBRPDBPZILLDCH-UHFFFAOYSA-N 266.234 -0.108 10 40 CBCB Cc1nn(C)c(C)c1NC=C1C(=O)NC(=O)NC1=O 6550764 JKUKNNXVTNXVGG-UHFFFAOYSA-N 263.257 -0.301 10 40 CBCB CN1C(=O)C(=CN2CCC[C@@H]2C(=O)O)C(=O)N(C)C1=O 12173325 COAIMLNZJVCVSN-MRVPVSSYSA-N 281.268 -0.530 10 40 CBCB O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/NCCO 102802042 BGVOZNWSPULNTC-CSKARUKUSA-N 275.264 -0.265 10 40 CBCB CN1C(=O)/C(=C\NN2CCOCC2)C(O)=NC1=S 19995401 SWSXBSGYKGDGMZ-SREVYHEPSA-N 270.314 -0.580 10 40 CBCB COC(=O)[C@@H](CO)NC(=O)c1cccc(O)c1O 35466170 NQIZIOGKLJAGSU-SSDOTTSWSA-N 255.226 -0.639 10 40 CBCB biogenic,in-vitro O=C1NC(=O)C(=CNCCN2CCCCC2)C(=O)N1 20024903 BDWJMZZVLNLRQT-UHFFFAOYSA-N 266.301 -0.688 10 40 CBCB CONC(=O)NCc1ccc(N2CCNC(=O)C2)cc1 42319481 LREDUSXBILQVMO-UHFFFAOYSA-N 278.312 -0.017 10 40 CBCB CN1C(=O)/C(=C/NN2CCOCC2)C(O)=NC1=S 36569257 SWSXBSGYKGDGMZ-VOTSOKGWSA-N 270.314 -0.580 10 40 CBCB CN(C)N(Cc1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@H]1O 575421060 MSQDFVDJSTVECD-QWHCGFSZSA-N 299.396 -0.295 10 40 CBCB Cc1cn([C@@H]2C[C@H](O)[C@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O 5411323 GKEHVJFBPNPCKI-FXQIFTODSA-N 267.245 -0.196 10 40 CBCB [N-]=[N+]=N[C@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2c(N)ncnc21 4822654 IFVJLCHSLGMHEY-DLEYZKRASA-N 292.259 -0.662 10 40 CBCB in-vitro CNC(=O)c1nc[nH]c1/N=N/SC[C@H](N)C(=O)O 3766711 GVBKNFBGDSCZLE-CJIUCSANSA-N 272.290 -0.087 10 40 CBCB CN(C)CCN/C=C1\C(=O)NC(=S)N(C2CC2)C1=O 101086418 LZNJRENUKTXKSG-VQHVLOKHSA-N 282.369 -0.573 10 40 CBCB CO[C@]1(O)C(=O)c2ccccc2C(=O)[C@@]1(O)OC 2112396 GPQBFIMEIZOAEY-VXGBXAGGSA-N 252.222 -0.264 10 40 CBCB biogenic COC(=O)CN/C=C1\C(=O)NN=C1C(F)(F)F 100284158 VQHLODFNFXRDOS-RQOWECAXSA-N 251.164 -0.319 10 40 CBCB Cc1cn([C@@H]2C[C@H](O)[C@@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O 29234411 ZNPKSOLUIAAPQI-BYULHYEWSA-N 283.244 -0.876 10 40 CBCB NC(=O)c1nc(/N=N\c2nc[nH]c2C(N)=O)[nH]c1N 104203409 MGHABPBWUALZRM-MSUUIHNZSA-N 263.221 -0.672 10 40 CBCB Nc1ccc(CNCCN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575423205 ZHQVDQXYAXCCKQ-OLZOCXBDSA-N 299.396 -0.894 10 40 CBCB CN(C)CCCN/C=C1\C(=O)N(C)C(=O)N=C1O 102690856 SYFAKGAOCGHBCD-FPLPWBNLSA-N 254.290 -0.040 10 40 CBCB [N-]=[N+]=N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO 6524816 ZSNNBSPEFVIUDS-ATRFCDNQSA-N 253.218 -0.505 10 40 CBCB CN(Cc1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O 575422399 VNHHMSDORQMZIR-VXGBXAGGSA-N 270.354 -0.142 10 40 CBCB CCN(CC)CCN/C=C1\C(=O)NC(=S)N(C)C1=O 2273876 SZRMBLRNMMSRMG-CMDGGOBGSA-N 284.385 -0.325 10 40 CBCB O=C1NC(=S)NC(=O)C1=CNN1CCCCCC1 6261900 VXBMHWSCTPIOCF-UHFFFAOYSA-N 268.342 -0.218 10 40 CBCB CN(C)CCNC=C1C(=O)N(C)C(=S)N(C)C1=O 19995321 BQRNORVQSLPWCH-UHFFFAOYSA-N 270.358 -0.763 10 40 CBCB CCCCN1C(=O)NC(=O)/C(=C/NCCN(C)C)C1=O 102641326 YYNQRXYXFYUNIP-KTKRTIGZSA-N 282.344 -0.100 10 40 CBCB CCCCN1C(=O)/C(=C/NNC(=N)N)C(O)=NC1=S 20358389 BSISTOKAEQQUFF-AATRIKPKSA-N 284.345 -0.258 10 40 CBCB COCCCNC=C1C(=O)N(C)C(=O)N(C)C1=O 47081149 ZBYFRHMJTFFSGD-UHFFFAOYSA-N 255.274 -0.453 10 40 CBCB NS(=O)(=O)c1ccc(/N=N/N(CCO)CCO)cc1 18042480 YLEMUKSMJIGGAK-OUKQBFOZSA-N 288.329 -0.381 10 40 CBCB NC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 4676919 SKSULFQVPJDVPC-UHFFFAOYSA-N 289.247 -0.700 10 40 CBCB Nc1ccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 217417552 UBSLDYPEMOZZCG-NXEZZACHSA-N 267.310 -0.036 10 40 CBCB N=C(N)S(=O)(=O)/N=N/c1ccc(S(N)(=O)=O)cc1 18030353 SYMCENJYYJUAJX-VAWYXSNFSA-N 291.314 -0.359 10 40 CBCB CN(C)N(Cc1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O 575421061 MSQDFVDJSTVECD-STQMWFEESA-N 299.396 -0.295 10 40 CBCB CN(C)c1nc(N(C)C)nc(N2CC(=O)NC2=O)n1 494256 BWXDSEWYRZNCAQ-UHFFFAOYSA-N 265.277 -0.940 10 40 CBCB [N-]=[N+]=NC1=C(n2ccc(O)nc2=O)O[C@H](CO)[C@H]1O 1560406182 GYYPJOPNEAPALB-CLZZGJSISA-N 267.201 -0.863 10 40 CBCB CN(C)CCCNC=C1C(=O)N(C)C(=S)N(C)C1=O 19948832 QAQRJYHEMYKHPF-UHFFFAOYSA-N 284.385 -0.373 10 40 CBCB Cc1cn([C@@H]2C[C@H](O)[C@@H](CON=[N+]=[N-])O2)c(=O)[nH]c1=O 48056586 PJWIJKPFIJBQCZ-RNJXMRFFSA-N 283.244 -0.265 10 40 CBCB CSCC[C@H](NC=C1C(=O)NC(=O)NC1=O)C(=O)O 2121521 RHDWQGJAUBACPO-LURJTMIESA-N 287.297 -0.968 10 40 CBCB biogenic [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2c(N)ncnc21 4822650 IFVJLCHSLGMHEY-IGMRMVRISA-N 292.259 -0.662 10 40 CBCB in-vitro CC(C)(/N=N/C(C)(C)C(=O)NCCO)C(=O)NCCO 73369181 WVFLGSMUPMVNTQ-FOCLMDBBSA-N 288.348 -0.787 10 40 CBCB NC(=O)c1ccccc1NC=C1C(=O)NC(=S)NC1=O 40476887 DLELGAUNWOVWHS-UHFFFAOYSA-N 290.304 -0.388 10 40 CBCB CCN(CC)CCNC=C1C(=O)NC(=O)NC1=O 19594218 ADYDSPKZZGGHPG-UHFFFAOYSA-N 254.290 -0.832 10 40 CBCB CN(C)/N=N/c1nc2c([nH]1)c(=O)n(C)c(=O)n2C 100012150 XSMQMOYXSNWSHW-OUKQBFOZSA-N 251.250 -0.479 10 40 CBCB Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](C(=O)O)O2)c(=O)[nH]c1=O 17222615 YPULTFJGCRVCPG-ACZMJKKPSA-N 281.228 -0.104 10 40 CBCB CC[C@@H](C)N1C(=O)/C(=C/NCCCO)C(=O)NC1=S 5884440 QEKGMOOZSMUQBX-KGOFQHAKSA-N 285.369 -0.116 10 40 CBCB O=C1CN(c2ccc(CNC(=O)NCCO)cc2)CCN1 42874083 OBVUUXUTWFRCKS-UHFFFAOYSA-N 292.339 -0.586 10 40 CBCB O=c1/c(=C/c2ccc(O)c(O)c2)sc2n1CCN=2 5372405 SACNASRAKVDBQQ-POHAHGRESA-N 262.290 -0.217 10 40 CBCB NC(=O)COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1 409225731 OJZYPXNJDZJIIK-UHFFFAOYSA-N 289.247 -0.700 10 40 CBCB CCc1nnc(NC=C2C(=O)NC(=O)NC2=O)s1 6605225 PLQMCAJTUHRXDR-UHFFFAOYSA-N 267.270 -0.238 10 40 CBCB O=C1NC(=S)N=C(O)/C1=C\NN1CCOCC1 8914294 RAKFQQWMCVCNMB-UHFFFAOYSA-N 256.287 -0.922 10 40 CBCB Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O 3831621 HBOMLICNUCNMMY-GJMOJQLCSA-N 267.245 -0.196 10 40 CBCB in-vitro O=C1N=C(S)N(C2CC2)C(=O)/C1=C/NN1CCOCC1 6261840 WGKMJIHHWRRUCF-VQHVLOKHSA-N 296.352 -0.476 10 40 CBCB CCN1C(=O)/C(=C/NN2CCOCC2)C(O)=NC1=S 1301145 NXPSPZSEGWGKJZ-BQYQJAHWSA-N 284.341 -0.189 10 40 CBCB CC(=O)NC1=NC(=O)/C(=C/N2CCN(CCO)CC2)S1 618254901 JGUCLMGHOZZHLL-NTMALXAHSA-N 298.368 -0.797 10 40 CBCB CN(C)CCN/C=C1/C(=O)NC(=S)N(C2CC2)C1=O 1855012 LZNJRENUKTXKSG-CLFYSBASSA-N 282.369 -0.573 10 40 CBCB CCCCN1C(=O)/C(=C\NNCCO)C(O)=NC1=S 38169713 YBJLQOYCIXVTPP-FPLPWBNLSA-N 286.357 -0.160 10 40 CBCB Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O 3831619 HBOMLICNUCNMMY-BIIVOSGPSA-N 267.245 -0.196 10 40 CBCB in-vitro CN1C(=O)/C(=C/NCCCn2ccnc2)C(=O)NC1=S 6420955 IEJFCVSSRHOPGQ-VQHVLOKHSA-N 293.352 -0.380 10 40 CBCB O=C(O)CCCCCNC=C1C(=O)NC(=O)NC1=O 19701750 LEYSTMOMBRHMGU-UHFFFAOYSA-N 269.257 -0.529 10 40 CBCB biogenic CCCCN1C(=O)/C(=C/NNCCO)C(O)=NC1=S 4859783 YBJLQOYCIXVTPP-BQYQJAHWSA-N 286.357 -0.160 10 40 CBCB Cc1cc(C)nc(NC=C2C(=O)NC(=O)NC2=O)n1 11666637 ORTPMSWCOBRQPU-UHFFFAOYSA-N 261.241 -0.245 10 40 CBCB O=C1NC(=O)C(=CNCCCn2ccnc2)C(=O)N1 6447027 HOZKMTQXGBGNSX-UHFFFAOYSA-N 263.257 -0.887 10 40 CBCB CC(=O)NC1=NC(=O)/C(=C/N2CCOCC2)S1 18266444 UWYDGRMOCAXDLJ-VURMDHGXSA-N 255.299 -0.075 10 40 CBCB N=C(N)S(=O)(=O)/N=N\c1ccc(S(N)(=O)=O)cc1 104047376 SYMCENJYYJUAJX-QXMHVHEDSA-N 291.314 -0.359 10 40 CBCB CC1(C)[C@H]2CC[C@]1(C(=O)N1CCNCC1)C(=O)C2=O 103697745 SCGFXIWFJNSUCW-LKFCYVNXSA-N 264.325 -0.007 10 40 CBCB Cc1cc(C)nc(NC=C2C(=O)NC(=S)NC2=O)n1 11666638 FXCNNIQLZJEUDK-UHFFFAOYSA-N 277.309 -0.080 10 40 CBCB [N-]=[N+]=N[C@@H]1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO 5663434 ZSNNBSPEFVIUDS-CHKWXVPMSA-N 253.218 -0.505 10 40 CBCB [N-]=[N+]=N[C@@H]1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O 4023785 KLUJHYLVSBGISP-SHYZEUOFSA-N 253.218 -0.505 10 40 CBCB biogenic CN(C)/N=N\c1nc2c(c(=O)n(C)c(=O)n2C)n1C 102633860 AZZFNPKVCVRPGF-SEYXRHQNSA-N 265.277 -0.469 10 40 CBCB NC(=O)COc1ccccc1C=C1C(=O)NC(=O)NC1=O 409225090 ONSWCNRVTQOHPF-UHFFFAOYSA-N 289.247 -0.700 10 40 CBCB CN1C(=O)CN(c2nc(N(C)C)nc(N(C)C)n2)C1=O 492674 OYNZCJAXXYXVHB-UHFFFAOYSA-N 279.304 -0.598 10 40 CBCB O=C1N=C(S)N(C2CC2)C(=O)/C1=C\NCCCO 102535866 TUYPKGOOPRGYCU-VURMDHGXSA-N 269.326 -0.341 10 40 CBCB CN1C(=O)NC(=O)/C(=C\NCCCC(=O)O)C1=O 408531538 KRYOCJHYSFTZKQ-AATRIKPKSA-N 255.230 -0.967 10 40 CBCB O=S1(=O)CC[C@H](/N=N/[C@@H]2CCS(=O)(=O)C2)C1 16661231 JJPYIPBRWJFRBQ-NXMMBMGWSA-N 266.344 -0.187 10 40 CBCB Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](C(=O)O)O2)c(=O)[nH]c1=O 17222610 YPULTFJGCRVCPG-VQVTYTSYSA-N 281.228 -0.104 10 40 CBCB CN(C)CCCNC=C1C(=O)N(C)C(=O)N(C)C1=O 19994658 BNQRDUWNDZPOOH-UHFFFAOYSA-N 268.317 -0.538 10 40 CBCB CC[C@H](C)N1C(=O)/C(=C/NCCCO)C(=O)NC1=S 5884516 QEKGMOOZSMUQBX-INTFFVIUSA-N 285.369 -0.116 10 40 CBCB O=C1NC(=S)NC(=O)C1=CNc1nccs1 12176815 IAYWVEOXBWSYBU-UHFFFAOYSA-N 254.296 -0.030 10 40 CBCB Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O 3831620 HBOMLICNUCNMMY-CSMHCCOUSA-N 267.245 -0.196 10 40 CBCB in-vitro CN(C)N(Cc1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O 575421059 MSQDFVDJSTVECD-OLZOCXBDSA-N 299.396 -0.295 10 40 CBCB O=C1NC(=O)C(=CNc2ccc(O)c(C(=O)O)c2)C(=O)N1 16385543 KDCDFEDHIYVTMM-UHFFFAOYSA-N 291.219 -0.248 10 40 CBCB Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O 3831618 HBOMLICNUCNMMY-FXQIFTODSA-N 267.245 -0.196 10 40 CBCB in-vitro CS(=O)(=O)NCc1ccc(N2CCNC(=O)C2)cc1 30443978 JEYCRTBSQWXZFG-UHFFFAOYSA-N 283.353 -0.328 10 40 CBCB CSCC[C@@H](NC=C1C(=O)NC(=O)NC1=O)C(=O)O 2121524 RHDWQGJAUBACPO-ZCFIWIBFSA-N 287.297 -0.968 10 40 CBCB biogenic CN1C(=O)/C(=C\NCCN2CCCCC2)C(=O)NC1=S 101362351 WGKXLKOAQZHEEY-KTKRTIGZSA-N 296.396 -0.181 10 40 CBCB CC(C)(C)N1C(=O)NC(=O)/C(=C\NCCO)C1=O 5669484 JZJSVSKQACJACJ-VOTSOKGWSA-N 255.274 -0.671 10 40 CBCB NC(=O)c1nc(/N=N/c2[nH]cnc2C(N)=O)[nH]c1O 228981475 JCHKBJQUCJKULN-FOCLMDBBSA-N 264.205 -0.548 10 40 CBCB CN(Cc1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O 575422398 VNHHMSDORQMZIR-RYUDHWBXSA-N 270.354 -0.142 10 40 CBCB CN1C(=O)C(=CNCCc2c[nH]cn2)C(=O)N(C)C1=O 19899369 LHORNJMFAUTSOP-UHFFFAOYSA-N 277.284 -0.524 10 40 CBCB CN(C)/N=N/c1nc2c(c(=O)n(C)c(=O)n2C)n1C 13137091 AZZFNPKVCVRPGF-OUKQBFOZSA-N 265.277 -0.469 10 40 CBCB Cc1cn([C@@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O 17060481 GKEHVJFBPNPCKI-RNJXMRFFSA-N 267.245 -0.196 10 40 CBCB CCN1C(=O)/C(=C/NCCN(C)C)C(=O)NC1=S 19996833 SRZDAHISROCAJD-BQYQJAHWSA-N 270.358 -0.715 10 40 CBCB CC(=O)C(=[N+]=[N-])C(=O)Nc1nn2nnnc2c2ccccc12 5377963 YOEGZMAZCHHOQH-UHFFFAOYSA-N 296.250 -0.129 10 40 CBCB CN1C(=O)N=C(O)/C(=C/NN2CCOCC2)C1=O 6856760 SYZOHWWMFPBSDA-SREVYHEPSA-N 254.246 -0.744 10 40 CBCB O=C1NC(=S)NC(=O)C1=CNCCN1CCCCC1 19995966 WCNSQGHDLMEJBJ-UHFFFAOYSA-N 282.369 -0.523 10 40 CBCB Nc1ccc(CNCCN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575423204 ZHQVDQXYAXCCKQ-CHWSQXEVSA-N 299.396 -0.894 10 40 CBCB CN(C)CCCN/C=C1\C(=O)NC(=O)N(C)C1=O 19997668 SYFAKGAOCGHBCD-BQYQJAHWSA-N 254.290 -0.880 10 40 CBCB [N-]=[N+]=N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO 5663433 ZSNNBSPEFVIUDS-VMHSAVOQSA-N 253.218 -0.505 10 40 CBCB CCOCC(CO)(/[N+]([O-])=N/OC)/[N+]([O-])=N/OC 19332905 NOOBFQPTFGDGKF-WGEIWTTOSA-N 252.227 -0.241 10 40 CBCB COc1ccccc1NNC=C1C(=O)NC(=O)NC1=O 3090896 HFICYZWZFYFTNZ-UHFFFAOYSA-N 276.252 -0.138 10 40 CBCB Nc1ccc(CN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575420072 FGDQMNWHIAQQKX-MNOVXSKESA-N 256.327 -0.484 10 40 CBCB Cn1c(=O)c2nc(/N=N/SCCO)[nH]c2n(C)c1=O 16990227 MXRXKKIRFPGAHJ-OUKQBFOZSA-N 284.301 -0.316 10 40 CBCB CC(C)(/N=N\C(C)(C)C(=O)NCCO)C(=O)NCCO 104309497 WVFLGSMUPMVNTQ-NXVVXOECSA-N 288.348 -0.787 10 40 CBCB CCN1C(=O)/C(=C\NCCN(C)C)C(=O)N=C1S 102503729 SRZDAHISROCAJD-FPLPWBNLSA-N 270.358 -0.304 10 40 CBCB Nc1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)cc1 217417397 UBSLDYPEMOZZCG-VHSXEESVSA-N 267.310 -0.036 10 40 CBCB CCN(CC)CCN/C=C1\C(=O)NC(=O)N(C)C1=O 2309206 UVQGIMVKTKFHBB-CMDGGOBGSA-N 268.317 -0.490 10 40 CBCB Cn1c(=O)c2nc(/N=N\SCCO)[nH]c2n(C)c1=O 104368828 MXRXKKIRFPGAHJ-SEYXRHQNSA-N 284.301 -0.316 10 40 CBCB CN1C(=O)C(=CN2CCC[C@H]2C(=O)O)C(=O)N(C)C1=O 12173330 COAIMLNZJVCVSN-QMMMGPOBSA-N 281.268 -0.530 10 40 CBCB Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O 17060480 GKEHVJFBPNPCKI-BWZBUEFSSA-N 267.245 -0.196 10 40 CBCB CCN1C(=O)/C(=C/NCCCOC)C(=O)NC1=S 5884666 OLWPFLIQFIYQGV-BQYQJAHWSA-N 271.342 -0.240 10 40 CBCB CN(C)CCCN/C=C1/C(=O)NC(=S)N(C)C1=O 101362430 DWCHVJSHMMPOGK-FPLPWBNLSA-N 270.358 -0.715 10 40 CBCB [N-]=[N+]=N[C@H]1C[C@@H](n2ccc(N)nc2=O)O[C@H]1CO 5663881 YIEFKLOVIROQIL-HAFWLYHUSA-N 252.234 -0.216 10 40 CBCB CN(C)N(Cc1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O 575421058 MSQDFVDJSTVECD-CHWSQXEVSA-N 299.396 -0.295 10 40 CBCB O=C(O)Cc1nonc1/N=[N+](/[O-])c1nonc1CC(=O)O 4087609 KRVFREAIMKBNLL-NTEUORMPSA-N 298.171 -0.368 10 40 CBCB [N-]=[N+]=N[C@H]1[C@H](O)[C@H](CO)O[C@H]1n1cnc2c(N)ncnc21 4822656 IFVJLCHSLGMHEY-NVDYINRQSA-N 292.259 -0.662 10 40 CBCB in-vitro CO[C@]1(O)C(=O)c2ccccc2C(=O)[C@]1(O)OC 2112392 GPQBFIMEIZOAEY-TXEJJXNPSA-N 252.222 -0.264 10 40 CBCB biogenic CCc1nnc(NC=C2C(=O)NC(=S)NC2=O)s1 23114576 CQHBVHQLPLJVOP-UHFFFAOYSA-N 283.338 -0.073 10 40 CBCB O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1nnn[nH]1 5603841 NCKSVFJFEPMPQU-VURMDHGXSA-N 299.250 -0.222 10 40 CBCB COCC(=O)NCc1nnnn1-c1ccc(OC)cc1 10591714 CCILLAJYVCRREG-UHFFFAOYSA-N 277.284 -0.067 10 40 CBCB O=C1NC(=S)NC(=O)C1=CNCc1ccco1 100121052 OMPBDUUOZRJKEF-UHFFFAOYSA-N 251.267 -0.216 10 40 CBCB NC(=O)c1[nH]cnc1/N=N/SC[C@@H](N)C(=O)O 5605513 OZJYOELRWINQGB-HNQHWHHVSA-N 258.263 -0.348 10 40 CBCB CO[C@@]1(O)C(=O)c2ccccc2C(=O)[C@]1(O)OC 2112391 GPQBFIMEIZOAEY-RYUDHWBXSA-N 252.222 -0.264 10 40 CBCB biogenic O=c1c(=Cc2ccc(O)c(O)c2)sc2n1CCN=2 254879853 SACNASRAKVDBQQ-UHFFFAOYSA-N 262.290 -0.217 10 40 CBCB CCN(CC)CCCNC=C1C(=O)NC(=S)NC1=O 97953178 NVWPOQXPJMUECB-UHFFFAOYSA-N 284.385 -0.277 10 40 CBCB CC(CO)(CO)N/C=C1/C(=O)NC(=O)N(C(C)(C)C)C1=O 5624960 ZCSZPFPMZCDSJX-YVMONPNESA-N 299.327 -0.920 10 40 CBCB CC(=O)NC1=NC(=O)/C(=C/N2CCN(C(C)=O)CC2)S1 618255184 QPPOYPFRTJFQNQ-YFHOEESVSA-N 296.352 -0.243 10 40 CBCB Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 3978074 HBOMLICNUCNMMY-RNJXMRFFSA-N 267.245 -0.196 10 40 CBCB in-vitro Nc1ccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 217417631 UBSLDYPEMOZZCG-ZJUUUORDSA-N 267.310 -0.036 10 40 CBCB CCN1C(=O)CN(c2nc(N(C)C)nc(N(C)C)n2)C1=O 492699 VYMUPMVHQUCYHB-UHFFFAOYSA-N 293.331 -0.208 10 40 CBCB