smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#Cc1ccnc(N2CCN(C(=O)NCCN3C(=O)CCC3=O)CC2)c1 265072679 ZNFFEMWGWAKLQA-UHFFFAOYSA-N 356.386 -0.066 30 50 FBEA Cn1ccnc(N2CCC[C@H](Nc3c(C#N)c(=O)n(C)c(=O)n3C)C2)c1=O 275718917 SYWPSQWTESJYKT-NSHDSACASA-N 371.401 -0.870 30 50 FBEA C[C@@H]1CN(C(=O)C[C@@H]2CCNC2=O)C[C@@H]1NC(=O)c1cnn(C)c1C#N 1875408439 WTBCQSORFQOVCW-MDZLAQPJSA-N 358.402 -0.605 30 50 FBEA CC1=C[C@H]2[C@@]3(O)[C@@H](C)[C@@H](O)[C@]4(O)[C@H]([C@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C 254526574 QGVLYPPODPLXMB-NKVRXXRLSA-N 364.438 -0.070 30 50 FBEA biogenic C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)Cc1c[nH]c(=O)[nH]c1=O 77378197 BTPWYKUNOUSNIT-NSHDSACASA-N 367.365 -0.259 30 50 FBEA C=CCC(=O)N1CCN(C(=O)CNC(=O)c2cscn2)C[C@H](O)C1 2325878074 DFTFYBMSYYJFPJ-LLVKDONJSA-N 352.416 -0.519 30 50 FBEA Cn1c(N)c(C=NNc2nn3cnnc3c3ccccc23)c(=O)n(C)c1=O 252680034 UVSWWFMKIMSKTF-UHFFFAOYSA-N 365.357 -0.297 30 50 FBEA NC(=S)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCOCC1 254396466 UHAHFWJJFUXADF-UHFFFAOYSA-N 371.444 -0.753 30 50 FBEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCc2c(nc(N(C)C)[nH]c2=O)C1 72157185 ZBPHNCORGUBBRS-UHFFFAOYSA-N 354.370 -0.097 30 50 FBEA C#CCOCCOCCOCCOCCOCCOCCOCCO 258836919 QIJKIPMHDKPKLA-UHFFFAOYSA-N 364.435 -0.272 30 50 FBEA in-vitro Cc1cc2ncc(C(=O)N(C)CC(=O)N[C@@H]3CCCN(O)C3=O)c(C)n2n1 1875266952 ABIBTOQYZYUYCN-CYBMUJFWSA-N 374.401 -0.085 30 50 FBEA C=CCN1C[C@@H](C(=O)N2CCCN(CCN3CCOCC3)CC2)CC1=O 1772710721 DPHKVCSQQBISDP-KRWDZBQOSA-N 364.490 -0.113 30 50 FBEA CC(=O)N[C@@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@H]1O 110339007 PBLNJFVQMUMOJY-PHIBHGKKSA-N 353.331 -0.834 30 50 FBEA in-vitro CC[C@@H](C)/C=C(\C)C(=O)C(C)(C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO 2332918502 VZMRRTZKYHWUAZ-XVQWFYQKSA-N 374.430 -0.083 30 50 FBEA O=[N+]([O-])C1=CC(=[N+]([O-])O)[C@@]2(OC[C@H](C[n+]3ccccc3)O2)C([N+](=O)[O-])=C1 575171892 OYNHHNSKMMXUCW-FZMZJTMJSA-N 365.278 -0.239 30 50 FBEA Cc1cc(N2CCC[C@H](NS(=O)(=O)N(C)CCC#N)C2=O)n(C)n1 328611242 KWRADXARNUREKZ-LBPRGKRZSA-N 354.436 -0.096 30 50 FBEA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@@H]4[C@H]3[C@H]3[C@]15[C@@H]1O[C@@H]1[C@@H]1O[C@@H]1[C@]35[C@H]42 254578409 CURLPBPLPFNIQD-PUEWFUOESA-N 361.357 -0.063 30 50 FBEA C[C@@H]1CN(C(=O)C[C@@H]2CCNC2=O)C[C@H]1NC(=O)c1cnn(C)c1C#N 1875408441 WTBCQSORFQOVCW-NTZNESFSSA-N 358.402 -0.605 30 50 FBEA Cn1c(C(=O)N2CCN(c3ncccc3C#N)CC2)cc(=O)n(C)c1=O 95511594 FUZIKJLHINGCNT-UHFFFAOYSA-N 354.370 -0.687 30 50 FBEA CC(C)(O)C#Cc1ccc(C(=O)NC[C@@H]2CN(S(C)(=O)=O)CCO2)o1 1506400422 MWBQGPHFLMHMJZ-CYBMUJFWSA-N 370.427 -0.208 30 50 FBEA C=CC[N+](C)(C)CCC(=O)N[C@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)O 4713881 YFACHZNRPATQPX-DGCLKSJQSA-O 369.485 -0.801 30 50 FBEA CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O 38599450 PBLNJFVQMUMOJY-JXZOILRNSA-N 353.331 -0.834 30 50 FBEA in-vitro Cn1c(N[C@@H]2CCCC[C@H]2NS(C)(=O)=O)c(C#N)c(=O)n(C)c1=O 170598722 VDGPHLWXOBWXRI-GHMZBOCLSA-N 355.420 -0.772 30 50 FBEA CS[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1O 257355289 ABKCHNPPEMEVRB-ITGHMWBKSA-N 364.441 -0.129 30 50 FBEA CNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)c3ccc(C#N)cc3)nn2)CN1 67851440 WRSSGBPUAPLWOE-GJZGRUSLSA-N 353.386 -0.271 30 50 FBEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 222741842 KINTWHQLGOKUJX-ZIAGYGMSSA-N 356.338 -0.099 30 50 FBEA C[C@@H]1CN(C(=O)C[C@H]2CCNC2=O)C[C@H]1NC(=O)c1cnn(C)c1C#N 1875408440 WTBCQSORFQOVCW-NQBHXWOUSA-N 358.402 -0.605 30 50 FBEA Cn1cc(C[C@H](N)C(=O)NS(=O)(=O)Cc2ccc(C#N)cc2F)cn1 2325865889 TXEUWTJQTNZTGJ-AWEZNQCLSA-N 365.390 -0.053 30 50 FBEA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@H]4[C@H]2[C@]25[C@@H]6O[C@@H]6[C@@H]6O[C@H]6[C@]12[C@H]5[C@H]34 254578407 CURLPBPLPFNIQD-JXJYCKICSA-N 361.357 -0.063 30 50 FBEA CCN1C(=O)[C@@H]2[C@H](c3cccc(C#N)c3)N[C@](CO)(C(=O)OC)[C@@H]2C1=O 249698666 WBAJBJDQYKVCBM-NUXNZHGMSA-N 357.366 -0.272 30 50 FBEA O=[N+]([O-])C1=CC(=[N+]([O-])O)[C@]2(OC[C@@H](C[n+]3ccccc3)O2)C([N+](=O)[O-])=C1 575171891 OYNHHNSKMMXUCW-BXUZGUMPSA-N 365.278 -0.239 30 50 FBEA Cc1noc(C)c1S(=O)(=O)NCC(=O)NC[C@H]1CCCN(CC#N)C1 290050158 MFVUMYSBTBKJEZ-CYBMUJFWSA-N 369.447 -0.078 30 50 FBEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)CN2C(=O)CNC2=O)cc1 1565506597 KKMWBUNJVITOSQ-KBPBESRZSA-N 358.354 -0.237 30 50 FBEA CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@@H](C)[C@@]23O)C1=O 254526569 QGVLYPPODPLXMB-LTXZVMKJSA-N 364.438 -0.070 30 50 FBEA biogenic N#CCC(=O)N1CCN(c2ncnc3c2ncn3C[C@@]2(O)CCOC2)CC1 888098023 XTUYWLWNAPMSBP-KRWDZBQOSA-N 371.401 -0.460 30 50 FBEA CCN(CC)S(=O)(=O)c1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1 6470137 URFRYPHTOFRWHJ-UHFFFAOYSA-N 367.387 -0.149 30 50 FBEA CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c1oc(-c2ccccc2)nc1C#N 238936995 SSEYZZHQMXUXQI-XGUBFFRZSA-N 363.370 -0.915 30 50 FBEA Cn1c(N[C@H]2CCCC[C@@H]2NS(C)(=O)=O)c(C#N)c(=O)n(C)c1=O 170598721 VDGPHLWXOBWXRI-QWRGUYRKSA-N 355.420 -0.772 30 50 FBEA CC(=O)N[C@@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O 77292971 PBLNJFVQMUMOJY-LOEVOYMMSA-N 353.331 -0.834 30 50 FBEA in-vitro CS[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@H]1O 257355288 ABKCHNPPEMEVRB-HTOAHKCRSA-N 364.441 -0.129 30 50 FBEA CC[C@H](C)/C=C(\C)C(=O)C(C)(C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)O[C@@H]1CO 2332918499 VZMRRTZKYHWUAZ-IGFSBVJHSA-N 374.430 -0.083 30 50 FBEA CC(=O)OC[C@H]1O[C@@H](S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 3860849 SFOZKJGZNOBSHF-RGDJUOJXSA-N 364.372 -0.001 30 50 FBEA in-vitro O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CC(F)(F)C[C@H]1CO 370397087 CYDDTPADJJBYRU-VIFPVBQESA-N 359.354 -0.046 30 50 FBEA CN1CC(=O)OB(c2cccnc2I)OC(=O)C1 170177539 FEXFRRUAWQMCLS-UHFFFAOYSA-N 359.916 -0.587 30 50 FBEA CCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](N)CCCN/C(N)=N/[N+](=O)[O-] 85224722 FQJRPNXNFXYTHZ-IJLUTSLNSA-N 372.426 -0.620 30 50 FBEA in-vitro CC(=O)OC[C@@H]1O[C@@H]2O[C@](C)(C#N)O[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O 253390155 KKCSJTRPBSCHFU-PKCACUDHSA-N 357.315 -0.207 30 50 FBEA CC(=O)N[C@@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@H]1O 255993850 PBLNJFVQMUMOJY-VOAKCMCISA-N 353.331 -0.834 30 50 FBEA CC(=O)N[C@@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@H]1O 230164453 PBLNJFVQMUMOJY-KWVWTKBKSA-N 353.331 -0.834 30 50 FBEA in-vitro O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@H]4[C@H]2[C@]25[C@@H]6O[C@@H]6[C@@H]6O[C@@H]6[C@]12[C@H]5[C@H]34 254578408 CURLPBPLPFNIQD-NUIVJUTDSA-N 361.357 -0.063 30 50 FBEA CC[C@H](C)/C=C(\C)C(=O)C(C)(C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO 2332918501 VZMRRTZKYHWUAZ-XBPJFCSYSA-N 374.430 -0.083 30 50 FBEA C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)CN1C(=O)CNC1=O 82120290 LNRXJVPSQCMORM-NSHDSACASA-N 355.354 -0.326 30 50 FBEA CC(=O)OC[C@H]1O[C@@H](S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 83302631 SFOZKJGZNOBSHF-ITGHMWBKSA-N 364.372 -0.001 30 50 FBEA CC(=O)OC[C@@H]1O[C@H](S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 25629071 SFOZKJGZNOBSHF-HTVCTNPSSA-N 364.372 -0.001 30 50 FBEA world CN(C)CC(=O)N1CCN(Cc2c[nH]c(C#N)c2)[C@H]2CS(=O)(=O)C[C@H]21 82119982 DSHUMIROZYFLKS-LSDHHAIUSA-N 365.459 -0.742 30 50 FBEA COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H]2C1=C(C(=O)OC)C(=O)[C@@H]2C(=O)OC 101016565 HPUFUNLPVKTEJA-LPBLVHEISA-N 368.294 -0.768 30 50 FBEA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NS(=O)(=O)c1ccc(C#N)cc1 1704311617 DKUMVIQHYKVLRS-JSGCOSHPSA-N 373.456 -0.257 30 50 FBEA Cc1cn(CC(=O)N2CCN(c3cccc(C#N)c3)C(=O)C2)c(=O)[nH]c1=O 77340806 CHCBBTJLUGRMJJ-UHFFFAOYSA-N 367.365 -0.408 30 50 FBEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)CN2C(=O)CNC2=O)cc1 1565505974 OBCSBMSTDPPNLU-KBPBESRZSA-N 358.354 -0.237 30 50 FBEA C=CC[N+](C)(C)CCC(=O)N[C@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)O 2314876 YFACHZNRPATQPX-WCQYABFASA-O 369.485 -0.801 30 50 FBEA CC(=O)OC[C@H]1O[C@@H](C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 36434242 URSBDPDTERVBDN-AIEDFZFUSA-N 357.315 -0.364 30 50 FBEA C#CCCC1(CCC(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)N=N1 2325886102 PBXQOACXDTZBDP-UHFFFAOYSA-N 373.417 -0.169 30 50 FBEA Cn1c(N[C@H]2CCCN(c3nccnc3O)C2)c(C#N)c(=O)n(C)c1=O 275486497 ITSCQLVTGVKJQJ-JTQLQIEISA-N 357.374 -0.468 30 50 FBEA Cn1ccnc(N2CCC[C@@H](Nc3c(C#N)c(=O)n(C)c(=O)n3C)C2)c1=O 275718912 SYWPSQWTESJYKT-LLVKDONJSA-N 371.401 -0.870 30 50 FBEA CS[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@@H]1O 71770339 ABKCHNPPEMEVRB-QMVSFRDZSA-N 364.441 -0.129 30 50 FBEA COC(=O)C1=C2C(C(=O)OC)=C(O)[C@H](C(=O)OC)[C@H]2[C@H](C(=O)OC)C1=O 37245736 HPUFUNLPVKTEJA-ARDNSNSESA-N 368.294 -0.768 30 50 FBEA CC(=O)Nc1ccc(S(=O)(=O)/N=C(\O)NN2CCS(=O)CC2)cc1 2584156 PFBAWUKFRFXSQF-UHFFFAOYSA-N 374.444 -0.183 30 50 FBEA CC(=O)N[C@@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O 255993849 PBLNJFVQMUMOJY-MROQNXINSA-N 353.331 -0.834 30 50 FBEA O=[N+]([O-])C1=CC(=[N+]([O-])O)[C@@]2(OC[C@@H](C[n+]3ccccc3)O2)C([N+](=O)[O-])=C1 575171893 OYNHHNSKMMXUCW-RISCZKNCSA-N 365.278 -0.239 30 50 FBEA CCN1CCN(C(=O)c2cnc(O)c(C#N)c2C)[C@H]2CS(=O)(=O)C[C@H]21 77343713 GPFJBYGPQDFIBW-KGLIPLIRSA-N 364.427 -0.089 30 50 FBEA N#Cc1cnn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1N 214081334 IDVBTMAWOJDVDQ-UHFFFAOYSA-N 357.378 -0.816 30 50 FBEA CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@H](C)[C@@]23O)C1=O 254526578 QGVLYPPODPLXMB-YVARMGBMSA-N 364.438 -0.070 30 50 FBEA biogenic O=C(CNC(=O)OCc1ccccc1)NCC(=O)ON1C(=O)CCC1=O 71788220 FKUDREMYYUMWAE-UHFFFAOYSA-N 363.326 -0.364 30 50 FBEA O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CC(F)(F)C[C@@H]1CO 370397086 CYDDTPADJJBYRU-SECBINFHSA-N 359.354 -0.046 30 50 FBEA C=CCNc1ncnc2c1CCN(C(=O)Cc1c[nH]c(=O)[nH]c1=O)CC2 72434293 ABRBDJBOUVGKTG-UHFFFAOYSA-N 356.386 -0.379 30 50 FBEA CO/N=[N+](\O)CC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C1 225415217 NIGTXJNMWBGLPZ-UHFFFAOYSA-N 359.384 -0.099 30 50 FBEA N#Cc1cnccc1N1CC2(CCN(C(=O)CN3CCNC(=O)C3)C2)C1 1875406203 ZIMKMLASUNUZLS-UHFFFAOYSA-N 354.414 -0.576 30 50 FBEA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NS(=O)(=O)c1cccc(C#N)c1 1704342053 DJFKVMOOBHLIPN-GXTWGEPZSA-N 373.456 -0.257 30 50 FBEA C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)Cc1c[nH]c(=O)[nH]c1=O 77378196 BTPWYKUNOUSNIT-LLVKDONJSA-N 367.365 -0.259 30 50 FBEA CS(=O)(=O)NCC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 218713528 ODHFULLSLQWTQV-ZIAGYGMSSA-N 353.400 -0.240 30 50 FBEA CC(=O)OC[C@@H]1O[C@H](S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 146792995 SFOZKJGZNOBSHF-MEBFFEOJSA-N 364.372 -0.001 30 50 FBEA in-vitro C=CCNc1nc(C)nc2c1CCN(C(=O)CNS(C)(=O)=O)CC2 72422385 NSZYZQAQSKAPKV-UHFFFAOYSA-N 353.448 -0.141 30 50 FBEA C=CCC(=O)N1[C@H]2CC[C@@H]1C[C@](O)(CNC(=O)CN1CC(=O)NC1=O)C2 2325878271 JREKJFJCGFZQIX-DPIQGUFMSA-N 364.402 -0.885 30 50 FBEA C=CCC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(CNC(=O)[C@@]23C[C@@H](O)[C@@H]2C3)C1 2325878491 RKVLRMXWVQQLBC-HNKZQRQQSA-N 368.455 -0.677 30 50 FBEA C=CCn1c(C)cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 20592047 QCYOZYFKQQQFJK-UHFFFAOYSA-N 372.429 -0.024 30 50 FBEA C=C(C)Cn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC(N)=O)c(=O)n2C 12516446 FYFXPQVRPICJAJ-UHFFFAOYSA-N 371.401 -0.239 30 50 FBEA C=CCO[C@@H]1O[C@H](C(=O)OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 44166831 ZMKKPVNDESHQBT-WZYWGQKZSA-N 374.342 -0.118 30 50 FBEA in-vitro Cc1cc2ncc(C(=O)N(C)CC(=O)N[C@H]3CCCN(O)C3=O)c(C)n2n1 1875266953 ABIBTOQYZYUYCN-ZDUSSCGKSA-N 374.401 -0.085 30 50 FBEA N#Cc1cc(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)c[nH]1 91635637 WCINDIFKQGBLMD-KGLIPLIRSA-N 352.416 -0.356 30 50 FBEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CN2C(=O)CNC2=O)cc1 218326875 KKMWBUNJVITOSQ-ZIAGYGMSSA-N 358.354 -0.237 30 50 FBEA CC(=O)OC[C@@H]1O[C@H](S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 96306260 SFOZKJGZNOBSHF-ODXJTPSBSA-N 364.372 -0.001 30 50 FBEA in-vitro CN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)c3cc(C#N)cn3C)C[C@H]2CO1 1857740164 BHKVCPYWPYMAAN-KKUMJFAQSA-N 359.430 -0.053 30 50 FBEA COC(=O)c1ccc2c(O)nc([B-]34OC(=O)C[N+]3(C)CC(=O)O4)cc2c1 526055638 KSWYHXOJOYFZMK-UHFFFAOYSA-N 358.115 -0.567 30 50 FBEA CC1=CC(=O)/C(=C/NCC(O)CN/C=C2/C(=O)C=C(C)OC2=O)C(=O)O1 220975019 YYOCQOBMWKJAFC-AJDRMPRJSA-N 362.338 -0.646 30 50 FBEA 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