smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC[C@H](C)Cn1c(Sc2ncc([N+](=O)[O-])s2)n[nH]c1=O 4394903 WHICRIRVDPLYJQ-LURJTMIESA-N 315.380 2.133 10 30 DECC C[C@H](Cc1ccc(O)cc1)N[C@H](C)[C@H](O)c1ccc(O)c(O)c1 6036819 UVCXIBGBPWDQKV-FMTVUPSXSA-N 317.385 2.446 10 30 DECC COc1cc(NC(C)=O)c2c(c1N)C(=O)c1ccccc1C2=O 33607971 SVFPILGVWYPIDO-UHFFFAOYSA-N 310.309 2.011 10 30 DECC CCNc1cc(=N)n(CC)c2sc(C(=O)OCC)c(N)c12 100241550 DVGGVEWZWBIKBN-UHFFFAOYSA-N 308.407 2.393 10 30 DECC COc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2 14643905 UZQWHZRLSLEWHW-LBPRGKRZSA-N 318.281 2.224 10 30 DECC biogenic C[C@H](N[C@H](C)Cc1ccc(O)cc1)[C@H](O)c1ccc(O)c(O)c1 6036818 UVCXIBGBPWDQKV-SOZUMNATSA-N 317.385 2.446 10 30 DECC O=C1c2ccccc2C(=O)C1(CN1CCOCC1)c1ccccc1 31391374 YYRYCTNXXHOENE-UHFFFAOYSA-N 321.376 2.336 10 30 DECC in-man O=C(O)[C@@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O 1082506697 CRQYSVNCBHTOQG-CQSZACIVSA-N 301.273 2.313 10 30 DECC CNc1ccc(NCCCO)c2c1C(=O)c1ccccc1C2=O 5115518 AWFZMEBVAIDNSS-UHFFFAOYSA-N 310.353 2.298 10 30 DECC CSc1ccc(C=C2SC(N(C)CCO)=NC2=O)cc1 2265272065 QOPBKGZWQSGRGT-UHFFFAOYSA-N 308.428 2.303 10 30 DECC O=C(C(=O)c1ccc(CS(=O)(=O)O)cc1)c1ccccc1 38634267 DLTLPADDBXEFAE-UHFFFAOYSA-N 304.323 2.140 10 30 DECC O=C(O)[C@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O 1082506696 CRQYSVNCBHTOQG-AWEZNQCLSA-N 301.273 2.313 10 30 DECC COc1ccc2[nH]cc(C3(O)C(=O)c4ccccc4C3=O)c2c1 238790898 PKDVWZTWHGGJTA-UHFFFAOYSA-N 307.305 2.443 10 30 DECC O=C1N=C(N2CCCC[C@@H]2CCO)SC1=Cc1ccco1 2265271985 VYPRXQIBTVMKRP-LLVKDONJSA-N 306.387 2.487 10 30 DECC O=C1N=C(N2CCC(C(=O)O)CC2)SC1=Cc1ccco1 2265272001 ZPUDCARBRRDYJA-UHFFFAOYSA-N 306.343 2.047 10 30 DECC CC(C)(C)OC(=O)N[C@@](C)(Cc1ccc(O)c(O)c1)C(=O)O 34727248 ZQLMBOMVHDKAKS-HNNXBMFYSA-N 311.334 2.008 10 30 DECC Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)[C@]2(C)O 14719962 RTKDBIDPGKCZJS-KPZWWZAWSA-N 312.321 2.149 10 30 DECC biogenic,in-vitro CNc1ccc(NCCCN)c2c1C(=O)c1ccccc1C2=O 5424582 MLDHMLJPHZYBDV-UHFFFAOYSA-N 309.369 2.264 10 30 DECC COc1c(O)c(OC)c2c(c1OC)C(=O)c1ccccc1C2=O 14725203 GNDKMLNOKPZDHG-UHFFFAOYSA-N 314.293 2.193 10 30 DECC biogenic Nc1cc(Br)c(N)c2c1C(=O)c1ccccc1C2=O 5425550 IEWDGUMBUFXBCC-UHFFFAOYSA-N 317.142 2.389 10 30 DECC CC(=O)Nc1cccc2c1C(=O)c1c(NC(C)=O)cccc1C2=O 5437699 RKLPTFIRIIMBDK-UHFFFAOYSA-N 322.320 2.379 10 30 DECC O=C1N=C(N2CCCC[C@H]2CCO)SC1=Cc1ccco1 2265271986 VYPRXQIBTVMKRP-NSHDSACASA-N 306.387 2.487 10 30 DECC Nc1ccc2c(c1S)C(=O)c1ccc(N)c(S)c1C2=O 199906668 YRDODBXZUFHNGO-UHFFFAOYSA-N 302.380 2.204 10 30 DECC O=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)Nc2cccc(F)c21 35571866 HHVCPFPQGGJPGY-CYBMUJFWSA-N 303.249 2.294 10 30 DECC CC[C@@H](C)Cn1c(Sc2ncc([N+](=O)[O-])s2)n[nH]c1=O 4394902 WHICRIRVDPLYJQ-ZCFIWIBFSA-N 315.380 2.133 10 30 DECC COc1cc(N(C)C)c(OC)cc1/N=N/c1n(C)cc[n+]1C 5161586 LIJYJCXFYCINMA-UHFFFAOYSA-N 304.374 2.348 10 30 DECC OC1=C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c2C1 139664803 WBGFNJJITBCOQW-UHFFFAOYSA-N 304.254 2.076 10 30 DECC COc1ccc(N2CCN(C3CN(C(C)(C)C)C3)CC2)cc1 87492705 QYEHBPCDKFIKOG-UHFFFAOYSA-N 303.450 2.300 10 30 DECC Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)[C@]2(C)O 6072094 RTKDBIDPGKCZJS-KZULUSFZSA-N 312.321 2.149 10 30 DECC biogenic,in-vitro CC(C)(C)OC(=O)N1CCC(N2CC[C@H](N=[N+]=[N-])C2=O)CC1 1536221841 JCVQMNJORHVISO-NSHDSACASA-N 309.370 2.297 10 30 DECC O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2O)Nc2cccc(F)c21 35571869 HHVCPFPQGGJPGY-ZDUSSCGKSA-N 303.249 2.294 10 30 DECC CCCCCn1c(Sc2ncc([N+](=O)[O-])s2)n[nH]c1=O 2148182 BQXDTLJZOASCNB-UHFFFAOYSA-N 315.380 2.278 10 30 DECC CC(C)(C)OC(=O)N1CCC(N2CC[C@@H](N=[N+]=[N-])C2=O)CC1 1536221840 JCVQMNJORHVISO-LLVKDONJSA-N 309.370 2.297 10 30 DECC CC(=O)Oc1ccc2c(c1)C(=O)c1ccc(OC(C)=O)cc1C2=O 96331640 BHWZEQPVLJDOIW-UHFFFAOYSA-N 324.288 2.313 10 30 DECC CN(C)c1ccc(/N=N\c2ccc(S(=O)(=O)NN)cc2)cc1 100468845 YSSCSLXHGSTCDV-MSUUIHNZSA-N 319.390 2.320 10 30 DECC