smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(Cl)cc1 2265278970 MIIVYOOIDDKQJL-UHFFFAOYSA-N 341.798 4.033 10 30 EICC N[C@H](c1cccc(Br)c1)c1c(O)ccc2ccccc12 32098971 ACGBRGNJXYICEP-QGZVFWFLSA-N 328.209 4.356 10 30 EICC CCc1cc(Cc2ccc(N)c(Cc3ccc(N)cc3)c2)ccc1N 33608994 JMTHXNBSOUZLFW-UHFFFAOYSA-N 331.463 4.177 10 30 EICC Cc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)cc1 5419856 BYGSHXHLDPUXIF-UHFFFAOYSA-N 342.398 4.405 10 30 EICC COC(=O)C1CC(N=[N+]=[N-])(c2ccc(OCc3ccccc3)cc2)C1 1535543729 RCBZHLKGMLJSAI-UHFFFAOYSA-N 337.379 4.354 10 30 EICC Nc1ccc(Sc2ccccc2)c2c1C(=O)c1ccccc1C2=O 5421832 LTOKWJHRFGVTLE-UHFFFAOYSA-N 331.396 4.195 10 30 EICC CC(C)N(c1n[n+](C)c(/N=N/c2ccc(N(C)C)cc2)s1)C(C)C 5138332 BYLGJQCTWJLKSB-UHFFFAOYSA-N 347.512 4.072 10 30 EICC CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccc(Cl)cc1Cl 88666 KMCTZTBEJZNCJM-INIZCTEOSA-N 349.217 4.397 10 30 EICC FC(F)(F)c1cc(/N=N/N2CCOCC2)cc(C(F)(F)F)c1 75141 AWKCGZXVPYRMRM-FMQUCBEESA-N 327.228 4.055 10 30 EICC COC(=O)c1nn(-c2ccccc2)c(O)c1/N=N\c1ccc(C)cc1 4709755 LKJSXGIBCIWJCY-VXPUYCOJSA-N 336.351 4.088 10 30 EICC CC(=O)[C@@H](/N=N/c1ccc(Cl)cc1C)C(=O)Nc1ccccc1 111893123 XLSCUTKKIMDIKT-FVGNFYTDSA-N 329.787 4.328 10 30 EICC CN(C)c1ccc(/N=N/c2nc3ccccc3s2)c(C(=O)O)c1 5140492 MFIPFYVHTJNYGB-VHEBQXMUSA-N 326.381 4.476 10 30 EICC O=c1c2ccccc2sc2c(CN3CCCCC3)c(O)ccc12 95870077 BSWNJDWETQGEFN-UHFFFAOYSA-N 325.433 4.106 10 30 EICC CCOC(=O)c1ccc(N=Nc2ccc(C(=O)OCC)cc2)cc1 604941921 YFFNOBALALSBCH-UHFFFAOYSA-N 326.352 4.455 10 30 EICC O=C1c2ccccc2-c2nnc(-c3cccc(OC(F)(F)F)c3)cc21 80226 DJSQQZAXXPFNIX-UHFFFAOYSA-N 342.276 4.254 10 30 EICC CCN(CC)c1ccc(/N=N/c2cc([N+](=O)[O-])ccc2O)c(O)c1 38611773 MGTPWASODZUAAB-ISLYRVAYSA-N 330.344 4.268 10 30 EICC CCOC(=O)c1cc(C(C)(C)C)n(-c2ccc([N+](=O)[O-])cc2)c1C 113936 XHOXUMSFVWKUCY-UHFFFAOYSA-N 330.384 4.168 10 30 EICC CN(C)c1ccc(/C=C/c2cc[n+](Cc3ccc(F)cc3)cc2)cc1 163222 NTAHNEVDWXKWKN-UHFFFAOYSA-N 333.430 4.398 10 30 EICC N[C@@H](c1ccc(Br)cc1)c1ccc2ccccc2c1O 32098984 IRBLEEOXFMMVEF-INIZCTEOSA-N 328.209 4.356 10 30 EICC NC(=O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 5422215 BUGQOWLKDVVUTA-UHFFFAOYSA-N 327.387 4.159 10 30 EICC COC(=O)c1ccccc1/N=N/Nc1ccc(Br)cc1 4381622 QJDOJIJDAQZWIQ-UHFFFAOYSA-N 334.173 4.347 10 30 EICC CC1=C[C@H](/N=N/c2ccc(N(C)Cc3ccccc3)cc2)N(C)N1C 141632925 QKFRVQGGAHRNKX-SQYHMDOVSA-N 335.455 4.429 10 30 EICC COc1ccc2c(c1)CN(C)c1c(cc(C=O)c3ccccc13)CN2C 38343134 WUMNMNLGOXGICM-UHFFFAOYSA-N 346.430 4.247 10 30 EICC O=[N+]([O-])c1cnc(Sc2nc3cc(Cl)ccc3s2)s1 3046117 RLZYEXSYEAWXNA-UHFFFAOYSA-N 329.815 4.466 10 30 EICC CC1=Cc2ccccc2O[C@@]12C=Cc1ccc(N3CCOCC3)cc1O2 5138617 XVHYHEGAGVGQJD-JOCHJYFZSA-N 347.414 4.121 10 30 EICC CC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1C(F)(F)F 2265276514 RAWPFDXIHJPMLL-UHFFFAOYSA-N 345.324 4.424 10 30 EICC CC1=Cc2ccccc2O[C@]12C=Cc1ccc(N3CCOCC3)cc1O2 5138619 XVHYHEGAGVGQJD-QFIPXVFZSA-N 347.414 4.121 10 30 EICC N[C@H](c1cccc(Br)c1)c1ccc2ccccc2c1O 32098983 MHCIMYWNWFLLOD-MRXNPFEDSA-N 328.209 4.356 10 30 EICC CC1=C[C@@H](/N=N/c2ccc(N(C)Cc3ccccc3)cc2)N(C)N1C 141633101 QKFRVQGGAHRNKX-VSRNGQBXSA-N 335.455 4.429 10 30 EICC N[C@@H](c1cccc(Br)c1)c1ccc2ccccc2c1O 32098982 MHCIMYWNWFLLOD-INIZCTEOSA-N 328.209 4.356 10 30 EICC CC1=NN(c2ccccc2)C(=O)C1=CNc1cccc(C(F)(F)F)c1 2265276481 JOOQNNLVTJBLDE-UHFFFAOYSA-N 345.324 4.424 10 30 EICC N[C@@H](c1cccc(Br)c1)c1c(O)ccc2ccccc12 32098970 ACGBRGNJXYICEP-KRWDZBQOSA-N 328.209 4.356 10 30 EICC CC(C)N(Cc1ccc(N(C)C)cc1)C(=S)Nc1ccc(F)cc1 67474 HXVHCVFTKWPOBZ-UHFFFAOYSA-N 345.487 4.499 10 30 EICC CCc1cc(Cc2cc(Cc3ccc(N)cc3)ccc2N)ccc1N 33608996 IWWLKYJVPXQUSG-UHFFFAOYSA-N 331.463 4.177 10 30 EICC CC(=O)[C@H](/N=N/c1ccc(Cl)cc1C)C(=O)Nc1ccccc1 111893116 XLSCUTKKIMDIKT-BZROSYFNSA-N 329.787 4.328 10 30 EICC Cc1cc(Cc2cc(Cc3ccc(N)cc3)ccc2N)cc(C)c1N 38643972 RAGXBFXVDSLDBT-UHFFFAOYSA-N 331.463 4.232 10 30 EICC Cc1cc(Cc2ccc(N)c(Cc3ccc(N)cc3)c2)cc(C)c1N 38644366 CAEAIQNQFHQHEG-UHFFFAOYSA-N 331.463 4.232 10 30 EICC O=C1c2ccccc2C(=O)c2c(Sc3ccccc3)ccc(O)c21 5934130 UHZBAABNQZKFQO-UHFFFAOYSA-N 332.380 4.319 10 30 EICC Cc1ccc(N2C(=O)C=C(Sc3ccc(Cl)cc3)C2=O)cc1 69168 OFBDMMCCVLDVJM-UHFFFAOYSA-N 329.808 4.198 10 30 EICC O=C1c2cc3ccccc3cc2C(=O)C1c1nc2ccccc2cc1O 100518153 AQVPQYNGAFRALM-UHFFFAOYSA-N 339.350 4.256 10 30 EICC CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1nc2ccccc2s1 100390611 ALTDCLQPJJVVPW-FZFLATATSA-N 335.392 4.171 10 30 EICC CCOC(=O)c1cc(-n2c(C)ccc2C)ccc1N1CCCCC1 146435 QGZDNEXSCADGHI-UHFFFAOYSA-N 326.440 4.261 10 30 EICC CC(=O)N(c1ccccc1)c1cccc2c1C(=O)c1ccccc1C2=O 5159998 QGHYNUPOZRGFQL-UHFFFAOYSA-N 341.366 4.147 10 30 EICC CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1nc2ccccc2s1 100390617 ALTDCLQPJJVVPW-CVTQAYBASA-N 335.392 4.171 10 30 EICC O=C1c2ccccc2C(=O)c2c1cccc2-c1ccccc1[N+](=O)[O-] 32271308 RIXJHQXGAMSQBN-UHFFFAOYSA-N 329.311 4.037 10 30 EICC N[C@H](c1ccc(Br)cc1)c1ccc2ccccc2c1O 32098985 IRBLEEOXFMMVEF-MRXNPFEDSA-N 328.209 4.356 10 30 EICC CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(Cl)cc1Cl 88663 KMCTZTBEJZNCJM-MRXNPFEDSA-N 349.217 4.397 10 30 EICC CNC(=O)c1cc(Oc2ccc(/N=N/c3ccc(O)cc3)cc2)ccn1 238855282 RFWAMJPFHNSNAO-UHFFFAOYSA-N 348.362 4.355 10 30 EICC