smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOc1ccc(N2C(=O)NC(=O)/C(=C\NNC(N)=S)C2=O)cc1 408530015 IJNJZBVIGXPZCS-JXMROGBWSA-N 349.372 -0.110 10 40 EBCB O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\NCCN1CCNCC1 103688399 FWFBVFMJVPCPAR-OWBHPGMISA-N 349.435 -0.224 10 40 EBCB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCCN1CCOCC1 100769112 AVYSXCNZRVFOGQ-JLHYYAGUSA-N 348.359 -0.336 10 40 EBCB O=C1N=C(S)N(C2CC2)C(=O)/C1=C\NCCCN1CCOCC1 102542728 OZJUWBQEZYWWMI-BENRWUELSA-N 338.433 -0.001 10 40 EBCB COc1ccc(N(CCC(N)=O)Cc2cc(=O)n(C)c(=O)n2C)cc1 8728067 MIZWKHOXLJEPQC-UHFFFAOYSA-N 346.387 -0.025 10 40 EBCB O=C(O)C[C@H](N/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O)C(=O)O 20589135 DBESDXWFLZKGOX-RNKPRXRFSA-N 347.283 -0.329 10 40 EBCB O=C(O)CNC(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 9061275 HFDXWENDGIRXKT-UHFFFAOYSA-N 348.340 -0.672 10 40 EBCB CCOC(=O)CNC(=O)C(=[N+]=[N-])C(=O)COc1ccccc1OC 4934726 WOEDTGGRZBKTSH-UHFFFAOYSA-N 335.316 -0.007 10 40 EBCB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\NCCN1CCOCC1 19995744 AVYSXCNZRVFOGQ-RAXLEYEMSA-N 348.359 -0.336 10 40 EBCB O=C1NC(=O)C(=C2C(=O)NN(c3cccc(Cl)c3)C2=O)C(=O)N1 5944222 MXXNBWWLFMOSPO-UHFFFAOYSA-N 334.675 -0.620 10 40 EBCB CN1C(=O)NC(=O)/C(=C\Nc2ccc3c(c2)n(C)c(=O)n3C)C1=O 408532437 MQMNGQPIJJOREX-VQHVLOKHSA-N 329.316 -0.119 10 40 EBCB CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 22594299 AHCGIFCESUEAAA-MRXNPFEDSA-N 347.463 -0.097 10 40 EBCB CN(CCO)CCCn1c2c(n[n+]1[O-])C(=O)c1ccccc1C2=O 66088748 QTJAGFWDTWNZTJ-UHFFFAOYSA-N 330.344 -0.394 10 40 EBCB CCOC(=O)C(=O)NCc1ccc(C=C2C(=O)NC(=O)NC2=O)o1 16682102 VMRMWMBGXOVOTP-UHFFFAOYSA-N 335.272 -0.792 10 40 EBCB O=[N+]([O-])c1c(O)c(CNCCCO)cc(CNCCCO)c1O 1560715 SHIDJFLKHHUKOP-UHFFFAOYSA-N 329.353 -0.050 10 40 EBCB CN1C(=O)C(=CN[C@@H](Cc2ccc(O)cc2)C(=O)O)C(=O)N(C)C1=O 20572229 OPEPQRPYORDDKC-LBPRGKRZSA-N 347.327 -0.088 10 40 EBCB C[C@@H]1O[C@H](CC(=O)O)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@]12O 248012342 JJKCJXIYVNHIOS-POVIXMMNSA-N 336.296 -0.115 10 40 EBCB biogenic,in-vitro CNS(=O)(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 6693958 UQYSRRDAHBPOKK-UHFFFAOYSA-N 340.386 -0.579 10 40 EBCB CCOC(=O)C(=[N+]=[N-])C(=O)NS(=O)(=O)Nc1ccc(F)cc1 5457418 QKCMGDZUYOREJT-UHFFFAOYSA-N 330.297 -0.168 10 40 EBCB CC[C@@H](C)N1C(=O)/C(=C/NCCN2CCOCC2)C(=O)NC1=S 20266423 GDPXQXNERIESAT-KPMWUXBGSA-N 340.449 -0.166 10 40 EBCB O=C1N=C(O)N(CCc2ccc(F)cc2)C(=O)/C1=C/NNCCO 2251613 BNZFRIZCQYQYRX-FMIVXFBMSA-N 336.323 -0.379 10 40 EBCB CN1C(=O)C(=CN[C@H](Cc2ccc(O)cc2)C(=O)O)C(=O)N(C)C1=O 20572230 OPEPQRPYORDDKC-GFCCVEGCSA-N 347.327 -0.088 10 40 EBCB COCC(=O)N1CCN(Cc2nnnn2-c2ccc(OC)cc2)CC1 23233364 CGMCDLGUSJTHRV-UHFFFAOYSA-N 346.391 -0.039 10 40 EBCB Cc1nn2c(NC=C3C(=O)N(C)C(=O)N(C)C3=O)csc2nc1=O 9340896 HSZQUXRKZHYOPN-UHFFFAOYSA-N 348.344 -0.194 10 40 EBCB CC(=O)N1CCN(C[C@@H]2OC[C@H](NCc3ccccc3O)[C@H]2O)CC1 514288543 HVNNDUGKTBKKJW-RYQLBKOJSA-N 349.431 -0.226 10 40 EBCB biogenic,in-vitro COC(=O)[C@@H](Cc1ccc(O)cc1)NC=C1C(=O)NC(=O)NC1=O 20573725 RWZQRPPTIAYHKM-LLVKDONJSA-N 333.300 -0.684 10 40 EBCB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\NCCN1CCNCC1 103820805 PMGIKTGYBPDFKW-RAXLEYEMSA-N 347.375 -0.763 10 40 EBCB O=C1NC(=S)NC(=O)C1=CN[C@H](Cc1ccc(O)cc1)C(=O)O 20572839 VDLBFWYYBFUNEN-SNVBAGLBSA-N 335.341 -0.608 10 40 EBCB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCCN1CCNCC1 19997015 PMGIKTGYBPDFKW-JLHYYAGUSA-N 347.375 -0.763 10 40 EBCB CCOC(=O)Cn1nnc(/N=N\c2nnn(CC(=O)OCC)n2)n1 6547454 OUXVFWCEBYTGJJ-QXMHVHEDSA-N 338.288 -0.799 10 40 EBCB NC(=O)C1CCN(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)CC1 892909 QDZCWFQZXXKLQT-FMIVXFBMSA-N 346.343 -0.061 10 40 EBCB O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\NCCN1CCNCC1 103810943 ONLJXDBHKAAFGX-OWBHPGMISA-N 343.387 -0.352 10 40 EBCB COc1ccccc1N1C(=O)NC(=O)/C(=C\Nn2cnnc2)C1=O 408535444 SROYNKOVLYTXRE-RMKNXTFCSA-N 328.288 -0.003 10 40 EBCB CCCCN1C(=O)/C(=C/NCCN2CCNCC2)C(=O)NC1=S 20189594 UJQJYOHWAJFFQD-VAWYXSNFSA-N 339.465 -0.592 10 40 EBCB CCN1C(=O)/C(=C/N[C@@H](CCSC)C(=O)O)C(=O)NC1=S 20462403 CTEDPQGFVGRVMW-CZEYKFRCSA-N 331.419 -0.071 10 40 EBCB CCN1C(=O)/C(=C/N[C@H](CCSC)C(=O)O)C(=O)NC1=S 20462406 CTEDPQGFVGRVMW-HYDMIIDASA-N 331.419 -0.071 10 40 EBCB O=C1NC(=S)NC(=O)C1=CN[C@@H](Cc1ccc(O)cc1)C(=O)O 20572841 VDLBFWYYBFUNEN-JTQLQIEISA-N 335.341 -0.608 10 40 EBCB CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 22594294 AHCGIFCESUEAAA-INIZCTEOSA-N 347.463 -0.097 10 40 EBCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NCCCN1CCOCC1 20292364 OZJUWBQEZYWWMI-ZRDIBKRKSA-N 338.433 -0.412 10 40 EBCB CCN1C(=O)NC(=O)/C(=C/N[C@H](Cc2ccc(O)cc2)C(=O)O)C1=O 20567763 IPUBUESWGPPOPU-NXIHDVOMSA-N 347.327 -0.040 10 40 EBCB CC(CO)(CO)N/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O 100556672 ULRXHLUNIZXFAI-GHXNOFRVSA-N 333.344 -0.518 10 40 EBCB Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O 12503817 OIFWQOKDSPDILA-XLPZGREQSA-N 347.224 -0.079 10 40 EBCB in-vivo Cn1c(N)c(/N=N/c2ccc(S(N)(=O)=O)cc2)c(=O)n(C)c1=O 18126453 DXHQOEXYYLJONN-FOCLMDBBSA-N 338.349 -0.271 10 40 EBCB in-vitro CN1[C@@H]2CN(Cc3ccc(O)c(O)c3)C[C@@H]2OCCS1(=O)=O 1534640200 SFQYILXBQGMGJB-RISCZKNCSA-N 328.390 -0.058 10 40 EBCB CCN1C(=O)C(=CNCCN2CCOCC2)C(=O)N(CC)C1=S 19995982 LCNUUTRIJIJIDH-UHFFFAOYSA-N 340.449 -0.212 10 40 EBCB O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/N(CCO)CCO 408531605 KXOJOFLNJATFIF-WYMLVPIESA-N 347.371 -0.522 10 40 EBCB COc1ccc(N2CCN(C(=O)C[C@@H]3NCCNC3=O)CC2)cc1 57256235 OPENPWSYRLOWAI-HNNXBMFYSA-N 332.404 -0.178 10 40 EBCB Nc1nccnc1C(=O)NCc1ccc(N2CCNC(=O)C2)cc1 31421682 WZXUOFORSHWUEA-UHFFFAOYSA-N 326.360 -0.075 10 40 EBCB Cc1ccc(N2NC(=O)/C(=C/c3c(O)[nH]c(=O)[nH]c3=O)C2=O)cc1 6502062 GAXDZKDCYPMSGQ-POHAHGRESA-N 328.284 -0.461 10 40 EBCB CC[C@H](C)N1C(=O)/C(=C/NCCN2CCOCC2)C(=O)NC1=S 20266426 GDPXQXNERIESAT-OCUQMRJBSA-N 340.449 -0.166 10 40 EBCB COc1ccc(N2CCN(c3nn(C)c(=O)n(C)c3=O)CC2)cc1 5638139 GWOKLTYYOATCBD-UHFFFAOYSA-N 331.376 -0.186 10 40 EBCB COc1ccccc1N1C(=O)/C(=C/NNC(=N)N)C(=O)N=C1S 6849183 URALTQRDXNUSIH-VOTSOKGWSA-N 334.361 -0.274 10 40 EBCB O=C1NC(=O)C(=C2C(=O)NN(c3ccc(Cl)cc3)C2=O)C(=O)N1 5944849 YLWYPFBDIOTGOM-UHFFFAOYSA-N 334.675 -0.620 10 40 EBCB COc1ccc(N2CCN(C(=O)Cn3ncn(C)c3=O)CC2)cc1 95976015 PJTPHYRWCLDXKU-UHFFFAOYSA-N 331.376 -0.061 10 40 EBCB CN1C(=O)/C(=C/N2CCN(C(=O)c3ccco3)CC2)C(=O)NC1=S 96237060 GGWMLLQHSOAZCF-MDZDMXLPSA-N 348.384 -0.206 10 40 EBCB C[C@@H]1O[C@H](CC(=O)O)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O 229775449 JJKCJXIYVNHIOS-WKRQNYRMSA-N 336.296 -0.115 10 40 EBCB biogenic,in-vitro CCCCN1C(=O)/C(=C\NCCN2CCOCC2)C(=O)NC1=S 103837794 DJENDTZBGPQLTP-QXMHVHEDSA-N 340.449 -0.165 10 40 EBCB COC(=O)[C@H](Cc1ccc(O)cc1)NC=C1C(=O)NC(=O)NC1=O 20573726 RWZQRPPTIAYHKM-NSHDSACASA-N 333.300 -0.684 10 40 EBCB Cc1cc(CN(CCO)CCO)c(O)c(CN(CCO)CCO)c1 1700095 LQQPEYLPMQJEDN-UHFFFAOYSA-N 342.436 -0.726 10 40 EBCB CCCCN1C(=O)/C(=C\NCCN2CCNCC2)C(=O)N=C1S 102566425 UJQJYOHWAJFFQD-QXMHVHEDSA-N 339.465 -0.180 10 40 EBCB CCOC(=O)Cn1nnc(/N=N/c2nnn(CC(=O)OCC)n2)n1 100573277 OUXVFWCEBYTGJJ-VAWYXSNFSA-N 338.288 -0.799 10 40 EBCB CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(N)=O 4627708 CPARBECLRCQVEP-UHFFFAOYSA-N 333.300 -0.301 10 40 EBCB NC(=O)C(NC(=O)NCc1ccc(N2CCCCC2)cc1)C(N)=O 71837333 KLVXSEPKCVSIDQ-UHFFFAOYSA-N 333.392 -0.185 10 40 EBCB CCOc1ccc(N2C(=O)NC(=O)/C(=C\NNCCO)C2=O)cc1 6554309 ALXMMDUNWRRXAP-FMIVXFBMSA-N 334.332 -0.362 10 40 EBCB C[C@@H]1O[C@H](CC(=O)O)C[C@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O 248012330 JJKCJXIYVNHIOS-HDGYTCMBSA-N 336.296 -0.115 10 40 EBCB biogenic,in-vitro O=C(O)C[C@@H](N/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O)C(=O)O 20589132 DBESDXWFLZKGOX-UJICNMFASA-N 347.283 -0.329 10 40 EBCB COc1cccc(N2C(=O)NC(=O)/C(=C/NN3CCOCC3)C2=O)c1 19948984 PIOLBGRKGVJAKY-RAXLEYEMSA-N 346.343 -0.001 10 40 EBCB COc1ccc(N2C(=O)NC(=O)/C(=C/NC(=N)N[N+](=O)[O-])C2=O)cc1 408526989 DPHDMZXNGMZEMH-TWGQIWQCSA-N 348.275 -0.532 10 40 EBCB COC(=O)[C@@H](Cc1ccc(O)cc1)N/C=C1/C(=O)NC(=O)N(C)C1=O 20573524 XJXZFDUERCLKEQ-NXIHDVOMSA-N 347.327 -0.342 10 40 EBCB CN1CCN(N/C=C2\C(=O)N=C(O)N(Cc3ccco3)C2=O)CC1 20461373 OPGOBZRFYGGDFD-FMIVXFBMSA-N 333.348 -0.302 10 40 EBCB CCN1C(=O)NC(=O)/C(=C/N[C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O 20567762 IPUBUESWGPPOPU-KGTBHZDVSA-N 347.327 -0.040 10 40 EBCB C[C@@H]1O[C@H](CC(=O)O)C[C@]2(O)C(=O)c3cccc(O)c3C(=O)[C@]12O 106939114 JJKCJXIYVNHIOS-CDUDELDCSA-N 336.296 -0.115 10 40 EBCB biogenic,in-vitro CN1C(=O)NC(=O)/C(=C\NC[C@H](O)c2ccc([N+](=O)[O-])cc2)C1=O 408536603 WTTVHNRZLMXNIF-RUYJGKKWSA-N 334.288 -0.190 10 40 EBCB CN(C)c1cc2[nH]c(O)nc2cc1NC=C1C(=O)NC(=O)NC1=O 408534298 QFJIJEFKZKGIDY-UHFFFAOYSA-N 330.304 -0.004 10 40 EBCB COc1ccccc1N1C(=O)NC(=O)/C(=C/NN2CCOCC2)C1=O 4856564 XMEGWORBDLAYEH-KHPPLWFESA-N 346.343 -0.001 10 40 EBCB COc1ccc(N2C(=O)NC(=O)/C(=C/Nn3cnnc3)C2=O)cc1 408527838 GNVDDMAKRMQABI-WDZFZDKYSA-N 328.288 -0.003 10 40 EBCB CN(CCO)CCCn1c2c([nH][n+]1=O)C(=O)c1ccccc1C2=O 408710516 QTJAGFWDTWNZTJ-UHFFFAOYSA-O 331.352 -0.180 10 40 EBCB COc1ccccc1N1C(=O)NC(=O)/C(=C\N(CCO)CCO)C1=O 408527820 GMXKTPZFXFZWAU-ZHACJKMWSA-N 349.343 -0.552 10 40 EBCB O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1 6524391 NTNQTAISNHFKRA-CKYFFXLPSA-N 326.257 -0.535 10 40 EBCB biogenic,in-vitro O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C/NCCN1CCNCC1 20171316 FWFBVFMJVPCPAR-WYMLVPIESA-N 349.435 -0.224 10 40 EBCB Cn1c(N)c(/N=N\c2ccc(S(N)(=O)=O)cc2)c(=O)n(C)c1=O 100136850 DXHQOEXYYLJONN-NXVVXOECSA-N 338.349 -0.271 10 40 EBCB in-vitro COC(=O)[C@H](Cc1ccc(O)cc1)N/C=C1/C(=O)NC(=O)N(C)C1=O 20573525 XJXZFDUERCLKEQ-KGTBHZDVSA-N 347.327 -0.342 10 40 EBCB CCCCN1C(=O)/C(=C/NCCN2CCOCC2)C(=O)NC1=S 19950074 DJENDTZBGPQLTP-VAWYXSNFSA-N 340.449 -0.165 10 40 EBCB COc1ccc(N2CCN(C(=O)C[C@H]3NCCNC3=O)CC2)cc1 57256234 OPENPWSYRLOWAI-OAHLLOKOSA-N 332.404 -0.178 10 40 EBCB Cc1ccc(N2NC(=O)C(=C3C(=O)NC(=O)NC3=O)C2=O)cc1C 4502149 UOXPWPCBHPHLCA-UHFFFAOYSA-N 328.284 -0.656 10 40 EBCB CCS(=O)(=O)c1ccc(O)c(NC=C2C(=O)NC(=O)NC2=O)c1 85594155 VZQGJARRMRAPGT-UHFFFAOYSA-N 339.329 -0.152 10 40 EBCB COc1ccc(N(CC(=O)O)CC(=O)NN2CCN(C)CC2)cc1 34926473 XMYQQCOREXDLKD-UHFFFAOYSA-N 336.392 -0.135 10 40 EBCB CN1C(=O)NC(=O)/C(=C\NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1=O 408536595 WTTVHNRZLMXNIF-CDCCAWJDSA-N 334.288 -0.190 10 40 EBCB O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/NCCN1CCNCC1 20023789 ONLJXDBHKAAFGX-WYMLVPIESA-N 343.387 -0.352 10 40 EBCB COc1ccc(N2C(=O)NC(=O)/C(=C/N(CCO)CCO)C2=O)cc1 408528295 HHEPWCFHIAQYCG-RAXLEYEMSA-N 349.343 -0.552 10 40 EBCB