smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](N=[N+]=[N-])CC[C@H]3[C@H]1C5 96328284 KZOKOEQTKWBKOK-MTUOTUDOSA-N 312.373 2.740 10 30 DFCC Cc1cc([N+](=O)[O-])ccc1/N=N/c1c(C)c(C#N)c(O)[nH]c1=O 111487509 NSFAEYWEEUWUQO-ISLYRVAYSA-N 313.273 2.893 10 30 DFCC CCOC(=O)[C@@H]1CC[C@@H](N=[N+]=[N-])[C@@H](NC(=O)OC(C)(C)C)C1 301054899 OWOOGVCCMVDZAA-MXWKQRLJSA-N 312.370 2.922 10 30 DFCC O=C1c2ccccc2C(=O)c2c(O)c(Br)cc(O)c21 5934720 BPUAQNKWCBCCAA-UHFFFAOYSA-N 319.110 2.636 10 30 DFCC Cc1ccc(C(=O)CC(=O)C(=O)CC(=O)c2ccccc2)cc1 136826618 PVDNYVNQACTNOW-UHFFFAOYSA-N 308.333 2.979 10 30 DFCC O=C1/C(=C\c2cccnc2)SC(=S)N1Cc1ccncc1 1045115 SOZIQYHRKWVVMZ-MDWZMJQESA-N 313.407 2.878 10 30 DFCC O=C1N=C(N2CCOCC2)SC1=CC=Cc1ccccc1 2265239633 SUUSMMJBKMAORX-UHFFFAOYSA-N 300.383 2.545 10 30 DFCC CO[C@H]1O[C@@H](C)[C@@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OC 306121974 NYGOWLVAGJFTAB-NBRWMIFNSA-N 307.350 2.657 10 30 DFCC COc1ccc(N2CCN([C@@H]3COc4ccccc4C3)CC2)cc1 33885816 VMPHADROCGUHCO-SFHVURJKSA-N 324.424 2.821 10 30 DFCC CO[C@H]1O[C@@H](C)[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1OC 306121975 NYGOWLVAGJFTAB-PMTDCRIQSA-N 307.350 2.657 10 30 DFCC CC(C)(C)OC(=O)NC1CCN(Cc2ccc(N)cc2)CC1 34464777 WDXXUJZDWWVICV-UHFFFAOYSA-N 305.422 2.758 10 30 DFCC CC(C)(C)c1cccc(C2(O)C(=O)c3ccccc3C2=O)c1O 101718 URZMIGWRSLFRNK-UHFFFAOYSA-N 310.349 2.957 10 30 DFCC CSC1=NC(=O)C(=Cc2ccccc2-n2cncn2)S1 2265276884 JPKIQWWEIIEFFY-UHFFFAOYSA-N 302.384 2.601 10 30 DFCC CN1N=C(C(F)(F)F)C(=CNc2cc(Cl)ccc2O)C1=O 2265270025 YYHMXCNTSLVWBM-UHFFFAOYSA-N 319.670 2.732 10 30 DFCC CCCCN1C(=O)/C(=C2/SCCN2CC)SC1=S 38635467 WCVARNXWMKUGKY-LUAWRHEFSA-N 302.490 2.885 10 30 DFCC CO[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1OC 77302608 NYGOWLVAGJFTAB-LFHLZQBKSA-N 307.350 2.657 10 30 DFCC in-vitro CCN1C(=O)C(=Cc2ccc3c(c2)OCCO3)SC1=S 2265239636 YVXHGHFOOUPUBQ-UHFFFAOYSA-N 307.396 2.679 10 30 DFCC S=C(NNc1nccc(-c2cccnc2)n1)Nc1ccccc1 172590 RIMVYZKXCTWHDX-UHFFFAOYSA-N 322.397 2.852 10 30 DFCC CN1N=C(C(F)(F)F)C(=CNCc2ccc(Cl)cc2)C1=O 2265276466 CVQZGSUZUNCWDV-UHFFFAOYSA-N 317.698 2.704 10 30 DFCC CN(C)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 33895649 YPDOAPAUMDTKKS-HNNXBMFYSA-N 313.353 2.866 10 30 DFCC O=C(C=Cc1ccc(O)c(O)c1)NCCc1c[nH]c2ccccc12 2265312927 LNKPAQNDSCOUPS-UHFFFAOYSA-N 322.364 2.951 10 30 DFCC NC(=O)[C@@H](/N=N/c1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1 100173165 UJLHDEXRNCZGJN-ZIPFOMIPSA-N 324.300 2.781 10 30 DFCC CCOC(=O)c1cc2c(N)c(C(=O)OCC)sc2nc1C 123434 CTDBXVYHLSGJBY-UHFFFAOYSA-N 308.359 2.540 10 30 DFCC CC1(C)OC(=O)C(=CNc2cc(Cl)nc(Cl)c2)C(=O)O1 100491497 MGRIBXWIJKRRKZ-UHFFFAOYSA-N 317.128 2.520 10 30 DFCC CN(C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O 33895646 FUDHKVXYYNBYHN-INIZCTEOSA-N 313.353 2.866 10 30 DFCC CCN1C(=O)C(=Cc2ccc(OC)c([N+](=O)[O-])c2)SC1=S 2265241349 IFGSEQOOLHOBHX-UHFFFAOYSA-N 324.383 2.825 10 30 DFCC C[C@@]1(c2cc(O)ccc2O)NC[C@H](c2ccc([N+](=O)[O-])cc2)O1 20413723 MTIMBSPMXPTCDT-HZPDHXFCSA-N 316.313 2.540 10 30 DFCC COc1ccc(N2CCN([C@H]3COc4ccccc4C3)CC2)cc1 33885815 VMPHADROCGUHCO-GOSISDBHSA-N 324.424 2.821 10 30 DFCC O=[N+]([O-])c1cnc(Sc2nc(-c3ccccc3)n[nH]2)s1 2148169 XQNSZJJUFQZYCZ-UHFFFAOYSA-N 305.344 2.988 10 30 DFCC CC1(C)OC(=O)C(=Cc2cc(Br)cs2)C(=O)O1 140819 HOMCQYVUKPBKLF-UHFFFAOYSA-N 317.160 2.730 10 30 DFCC CCCCN(CCCC)C[C@@H]1OC(=O)c2cc(O)c(O)c(O)c21 5513687 UHXNHWOEFZXDCC-ZDUSSCGKSA-N 323.389 2.917 10 30 DFCC O=C(O)c1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1O 263584118 KEHBZRCBSSPEJM-CCEZHUSRSA-N 322.298 2.753 10 30 DFCC O=S(=O)(Nc1ccc(Cl)cc1)c1cccc2nonc12 168177 CIXXTYAITZZQAY-UHFFFAOYSA-N 309.734 2.677 10 30 DFCC CCOC(=O)C1=C(C)NC(=O)C1=CNc1ccc(Cl)cc1 2265269915 JWQVMBXWXRJKHZ-UHFFFAOYSA-N 306.749 2.603 10 30 DFCC CNc1ccc(NCCCOC)c2c1C(=O)c1ccccc1C2=O 38646082 IUEBRWKNLMXYOE-UHFFFAOYSA-N 324.380 2.952 10 30 DFCC O=C1NC(=S)SC1=Cc1ccc(Oc2cnccn2)cc1 2265240988 NGYMWKJPYGZNMY-UHFFFAOYSA-N 315.379 2.758 10 30 DFCC CN(C)c1ccc([C@H]2NN=C(c3ccc(Cl)cc3)N2)cc1 3179610 BDZZBNOQXHLSIX-MRXNPFEDSA-N 300.793 2.959 10 30 DFCC COc1cccc(NC(=S)NNc2ccc([N+](=O)[O-])cc2)c1 4305311 NHOBAHXTCGRBSR-UHFFFAOYSA-N 318.358 2.917 10 30 DFCC O=C1/C(=C\c2ccccn2)SC(=S)N1Cc1ccncc1 1045117 HXSLMMYDCPRIRR-UKTHLTGXSA-N 313.407 2.878 10 30 DFCC O=C(COC(=O)c1cccc(O)c1O)c1ccc(Cl)cc1 73003 RCQAUTKRLIMXID-UHFFFAOYSA-N 306.701 2.791 10 30 DFCC C[C@@]1(c2cc(O)ccc2O)NC[C@@H](c2ccc([N+](=O)[O-])cc2)O1 20413718 MTIMBSPMXPTCDT-JKSUJKDBSA-N 316.313 2.540 10 30 DFCC CC(=O)c1cc([N+](=O)[O-])c2c(c1N=O)C(=O)c1ccccc1C2=O 38647800 CSJUKGNLUWPQDW-UHFFFAOYSA-N 324.248 2.971 10 30 DFCC O=C(CSc1nccs1)N1CCN(c2ccccc2)CC1 143712 BVFQVNLWBSQANT-UHFFFAOYSA-N 319.455 2.584 10 30 DFCC COc1cc(CCc2ccc(O)c(O)c2)cc(OC)c1OC 24637 SFWXNQDSPCKFAW-UHFFFAOYSA-N 304.342 2.909 10 30 DFCC biogenic C[C@]1(c2cc(O)ccc2O)NC[C@H](c2ccc([N+](=O)[O-])cc2)O1 20413726 MTIMBSPMXPTCDT-CVEARBPZSA-N 316.313 2.540 10 30 DFCC CO[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OC 306121973 NYGOWLVAGJFTAB-GZENYHORSA-N 307.350 2.657 10 30 DFCC C[C@@H](C(N)=O)N(C)c1ccc(OCc2ccccc2F)cc1 263584527 VOTQFTLCUJYEIU-LBPRGKRZSA-N 302.349 2.715 10 30 DFCC CCOCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O 38652006 GODGYFLEIWJTOK-UHFFFAOYSA-N 311.337 2.616 10 30 DFCC CCOC(=O)[C@@H]1CC[C@@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)C1 216438276 OWOOGVCCMVDZAA-GMTAPVOTSA-N 312.370 2.922 10 30 DFCC C[C@]1(c2cc(O)ccc2O)NC[C@@H](c2ccc([N+](=O)[O-])cc2)O1 20413721 MTIMBSPMXPTCDT-HOTGVXAUSA-N 316.313 2.540 10 30 DFCC CCOC(=O)[C@@H]1CC[C@H](N=[N+]=[N-])[C@@H](NC(=O)OC(C)(C)C)C1 301054900 OWOOGVCCMVDZAA-VWYCJHECSA-N 312.370 2.922 10 30 DFCC CN(C)c1ccc(C=CS(=O)(=O)NCc2ccccc2)cc1 2265233837 NADJTIQPOOGPNW-UHFFFAOYSA-N 316.426 2.843 10 30 DFCC CCCCNC(=O)C(C)(C)/N=N/C(C)(C)C(=O)NCCCC 100053676 SFLRURCEBYIKSS-FMQUCBEESA-N 312.458 2.828 10 30 DFCC O=C(NCCc1ccc(O)c(O)c1)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 2265291701 ZWKFENYDXISLGK-CSVIQDERSA-N 315.413 2.973 10 30 DFCC O=C1NC(=S)SC1=Cc1cccc(Oc2ncccn2)c1 2265276889 KQNYENSWEBYLTF-UHFFFAOYSA-N 315.379 2.758 10 30 DFCC CCOC(=O)[C@@H]1CC[C@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)C1 216438228 OWOOGVCCMVDZAA-OUAUKWLOSA-N 312.370 2.922 10 30 DFCC CCCCN(CCCC)C[C@H]1OC(=O)c2cc(O)c(O)c(O)c21 5513677 UHXNHWOEFZXDCC-CYBMUJFWSA-N 323.389 2.917 10 30 DFCC O=[N+]([O-])c1cc(C(F)(F)F)ccc1/N=N/N1CCOCC1 4382423 JRWZPIXOFYXGMD-FOCLMDBBSA-N 304.228 2.945 10 30 DFCC NC(=O)[C@H](/N=N/c1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1 100173170 UJLHDEXRNCZGJN-XEXOPBTESA-N 324.300 2.781 10 30 DFCC Nc1ccc(/N=N/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(N)c1 111860505 KGFWCOLRCHLEOH-FOCLMDBBSA-N 318.249 2.788 10 30 DFCC COc1cc(N)ccc1/N=N/c1cc(S(=O)(=O)O)ccc1O 38171594 LTGCMYGQTCMNDC-FOCLMDBBSA-N 323.330 2.645 10 30 DFCC Nc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)cc1 96330637 JJCQAYXHIMEVQG-CCEZHUSRSA-N 322.302 2.839 10 30 DFCC COC(=O)C1=C(C)NC(=O)C1=CNc1cccc(Cl)c1C 2265278879 NGHWUEZLTZONNC-UHFFFAOYSA-N 306.749 2.521 10 30 DFCC COc1ccc(/C=C2/SC(=S)NC2=O)c(Cl)c1OC 1038858 XVWWBJFZUYROBW-VMPITWQZSA-N 315.803 2.846 10 30 DFCC CN(C)c1ccc([C@@H]2NN=C(c3ccc(Cl)cc3)N2)cc1 3179609 BDZZBNOQXHLSIX-INIZCTEOSA-N 300.793 2.959 10 30 DFCC