smiles stringlengths 3 2.41k | complexity float64 0 38.6k | nbr_heavy_atoms int64 1 476 | iupac_name listlengths 0 5 | complexity_bin stringclasses 3
values |
|---|---|---|---|---|
CC(=O)N1C(=O)N(C(C)=O)C2C1CC2C(C)(C)C | 424.442519 | 18 | [
"2,4-diacetyl-6-tert-butyl-2,4-diazabicyclo[3.2.0]heptan-3-one"
] | 250-1000 |
Cc1ncc(C2=C(c3cc(OCc4cc(F)c(F)c(F)c4)ccc3C(F)(F)F)CCC2)cc1C(=O)O | 1,357.572982 | 36 | [
"2-methyl-5-[2-[2-(trifluoromethyl)-5-[(3,4,5-trifluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid"
] | 1000+ |
O=C(/C=C/c1ccc(F)cc1)N[C@@H](CO)c1nc(-c2ccc(C(F)(F)F)cc2)no1 | 1,028.700299 | 30 | [
"(E)-3-(4-fluorophenyl)-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide"
] | 1000+ |
CCN(CC)C(=O)CNC(=O)C1(CN)CCCCC1 | 307.812938 | 19 | [
"1-(aminomethyl)-N-[2-(diethylamino)-2-oxoethyl]cyclohexane-1-carboxamide"
] | 250-1000 |
COC(=O)c1sccc1NC(=O)Nc1cc(C)cc(C)n1 | 661.603798 | 21 | [
"methyl 3-[(4,6-dimethylpyridin-2-yl)carbamoylamino]thiophene-2-carboxylate"
] | 250-1000 |
CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CCc1ccccc1 | 969.042534 | 27 | [
"2-(4-fluorophenyl)-4-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one"
] | 250-1000 |
CN1CCCC(Nc2ccc(F)cc2I)C1 | 370.036435 | 16 | [
"N-(4-fluoro-2-iodophenyl)-1-methylpiperidin-3-amine"
] | 250-1000 |
COc1ccc(NC(=O)Nc2ccc(C)n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1 | 1,135.733221 | 31 | [
"2-[3-[(4-methoxyphenyl)carbamoylamino]-6-methyl-2-oxopyridin-1-yl]-N-(4-methylphenyl)acetamide"
] | 1000+ |
CC(C)(C=O)CC1CN(C(=O)OC(C)(C)C)C1 | 298.276661 | 17 | [
"tert-butyl 3-(2,2-dimethyl-3-oxopropyl)azetidine-1-carboxylate"
] | 250-1000 |
O=S(=O)(CC1CCNC1)Nc1ccccc1Br | 483.999728 | 17 | [
"N-(2-bromophenyl)-1-pyrrolidin-3-ylmethanesulfonamide"
] | 250-1000 |
Cc1ccccc1C(=O)N1CCC(C(=O)O[C@@H](C)C(=O)N2CCNC2=O)CC1 | 785.800767 | 28 | [
"[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate"
] | 250-1000 |
Cc1ccc(-c2ccc3nc[nH]c3c2)cc1C(F)(F)F | 772.129829 | 20 | [
"6-[4-methyl-3-(trifluoromethyl)phenyl]-1H-benzimidazole"
] | 250-1000 |
CCC(=O)Nc1cccc(Br)c1Nc1cncc(F)c1 | 633.566123 | 20 | [
"N-[3-bromo-2-[(5-fluoropyridin-3-yl)amino]phenyl]propanamide"
] | 250-1000 |
Cc1nc2ccnn2c(C)c1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O | 800.063155 | 25 | [
"(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone"
] | 250-1000 |
COc1ccc(NC(=S)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1 | 655.470518 | 25 | [
"1-(4-methoxyphenyl)-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea"
] | 250-1000 |
CC1=C2C=CC(=O)[C@@H](Cc3ccc(Cl)cc3)[C@@H]2CCO1 | 583.512497 | 20 | [
"(4aS,5S)-5-[(4-chlorophenyl)methyl]-1-methyl-3,4,4a,5-tetrahydroisochromen-6-one"
] | 250-1000 |
N=C1C=Cc2ccccc2[C@H]1[C@@H]1C(=[NH2+])C=Cc2ccccc21 | 770.790679 | 22 | [
"[(1S)-1-[(1R)-2-imino-1H-naphthalen-1-yl]-1H-naphthalen-2-ylidene]azanium"
] | 250-1000 |
Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cccc(NC(=O)NC3CC3)c2)c(C)c1 | 959.158664 | 30 | [
"3-(cyclopropylcarbamoylamino)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide"
] | 250-1000 |
CCc1nc(C2CC2)ccc1-c1cc(C(C)(C)C)ccc1Cl | 693.338812 | 22 | [
"3-(5-tert-butyl-2-chlorophenyl)-6-cyclopropyl-2-ethylpyridine"
] | 250-1000 |
COc1cc(C)cc2cc(-c3c(C(=O)O)cn4ncnc(N)c34)sc12 | 1,145.916117 | 25 | [
"4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid"
] | 1000+ |
Clc1ccc(-c2cccc3c2NCC3)cc1Cl | 578.430047 | 17 | [
"7-(3,4-dichlorophenyl)-2,3-dihydro-1H-indole"
] | 250-1000 |
COc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)[nH]nc4n3)cc2)c1 | 1,390.168131 | 30 | [
"N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide"
] | 1000+ |
CCC(CN1CCOCC1)n1c(=O)[nH]c2ncc(Br)nc21 | 676.741723 | 21 | [
"5-bromo-3-(1-morpholin-4-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one"
] | 250-1000 |
CC1(C)O[C@H]2O[C@@H]3[C@@H](OC(C)(C)O[C@H]3CO)[C@@H]2O1 | 341.459337 | 18 | [
"[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol"
] | 250-1000 |
CNc1ccc(C2=NN(c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)nc3)C(=O)C2)cc1 | 1,337.634365 | 33 | [
"1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[3-[4-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]pyridin-2-yl]urea"
] | 1000+ |
CCC1CCC(C)N1Cc1cc(C)c(CNC)o1 | 385.845362 | 18 | [
"1-[5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-methylfuran-2-yl]-N-methylmethanamine"
] | 250-1000 |
CC(=O)C(=Cc1ccc(Br)s1)C(=O)Nc1ccc([N+](=O)[O-])cc1 | 796.063141 | 23 | [
"2-[(5-bromothiophen-2-yl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide"
] | 250-1000 |
CCCCCCC/C=C\C(=O)C#CC#CCCCO | 371.53692 | 19 | [
"(Z)-1-hydroxyheptadec-9-en-4,6-diyn-8-one"
] | 250-1000 |
COC1NCNC(OC)C1C | 109.008201 | 11 | [
"4,6-dimethoxy-5-methyl-1,3-diazinane"
] | 0-250 |
C[Si](C)(C)CC1=C2CC3=C(C=C2C=C1)CCC3 | 478.144793 | 17 | [
"trimethyl(5,6,7,8-tetrahydro-s-indacen-1-ylmethyl)silane"
] | 250-1000 |
CCCCC(CC)NCCc1cc(F)cc(F)c1 | 332.09688 | 18 | [
"N-[2-(3,5-difluorophenyl)ethyl]heptan-3-amine"
] | 250-1000 |
C=CCc1cc(C[C@H](C)[C@H]2COC(=O)N2Cc2cccc(C(C)C)c2)ccc1OC | 889.597489 | 30 | [
"(4S)-4-[(2S)-1-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-3-[(3-propan-2-ylphenyl)methyl]-1,3-oxazolidin-2-one"
] | 250-1000 |
Cc1nc(Cl)cc(OCC[C@]23C[C@H](O)[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c4ccccc34)c2O)n1 | 1,609.32163 | 37 | [
"4-[(4R,5S,7R)-7-[2-(6-chloro-2-methylpyrimidin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile"
] | 1000+ |
Nc1ncc(Br)cc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 | 854.302598 | 24 | [
"5-bromo-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylpyridin-2-amine"
] | 250-1000 |
O=C(OC1CCCCC1C(O)(C(F)(F)F)C(F)(F)F)C(I)C12NI1N2 | 552.034207 | 25 | [
"[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-(1lambda3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate"
] | 250-1000 |
C[C@@H](CCCCC(=O)C[C@H](N)Cc1ccccc1F)CNC(=O)c1ccccn1 | 782.702231 | 29 | [
"N-[(2S,9R)-9-amino-10-(2-fluorophenyl)-2-methyl-7-oxodecyl]pyridine-2-carboxamide"
] | 250-1000 |
CC(C)C(NC(=O)N(C)C1CCN(C)CC1)C(=O)O | 325.095131 | 19 | [
"3-methyl-2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid"
] | 250-1000 |
Cc1oncc1S(=O)(=O)N(CCO)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2 | 1,343.46481 | 34 | [
"N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-sulfonamide"
] | 1000+ |
C/C=C(/C=O)[C@H]1C[C@H](OC)n2c3c(c4cc(O)ccc42)CCN(C)[C@H]3C1 | 882.998799 | 26 | [
"(E)-2-[(5S,7R,9S)-14-hydroxy-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-7-yl]but-2-enal"
] | 250-1000 |
O=C([O-])c1ccc([N+](=O)[O-])cc1I | 376.755334 | 13 | [
"2-iodo-4-nitrobenzoate"
] | 250-1000 |
C=CC(=O)NCC1CN(c2ccc(C(C)C)cc2)C2CC[N+](=O)N2C1 | 655.892868 | 25 | [
"N-[[1-oxo-4-(4-propan-2-ylphenyl)-2,3,3a,5,6,7-hexahydropyrazolo[1,5-a]pyrimidin-1-ium-6-yl]methyl]prop-2-enamide"
] | 250-1000 |
O=C(O)C(Cl)=CI(=O)=O | 207.852638 | 9 | [
"2-chloro-3-iodylprop-2-enoic acid"
] | 0-250 |
CC(C)c1ccc(C(CO)NC(=O)NC2[C@@H](C)[C@@H]2C)cc1 | 476.068405 | 21 | [
"1-[(2S,3S)-2,3-dimethylcyclopropyl]-3-[2-hydroxy-1-(4-propan-2-ylphenyl)ethyl]urea"
] | 250-1000 |
CNC(CC1CC2CCC1C2)c1ccccc1OC(F)F | 479.612842 | 21 | [
"2-(2-bicyclo[2.2.1]heptanyl)-1-[2-(difluoromethoxy)phenyl]-N-methylethanamine"
] | 250-1000 |
Cc1ccc(NC(=O)CCc2nc(CSc3nnc(-c4ccccc4)o3)no2)cc1C | 1,172.875316 | 31 | [
"N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide"
] | 1000+ |
CC(CN(C)CCOCCN(C)CC(C)N(C)C)N(C)C | 224.431475 | 21 | [
"1-N-[2-[2-[2-(dimethylamino)propyl-methylamino]ethoxy]ethyl]-1-N,2-N,2-N-trimethylpropane-1,2-diamine"
] | 0-250 |
CC[C@@H](C)C(C)C(C)(C)c1cn[nH]n1 | 264.069828 | 14 | [
"4-[(4R)-2,3,4-trimethylhexan-2-yl]-2H-triazole"
] | 250-1000 |
FC(F)C=COC=CC(F)F | 125.517709 | 11 | [
"1-(3,3-difluoroprop-1-enoxy)-3,3-difluoroprop-1-ene"
] | 0-250 |
Cc1c(C(c2ccccc2)=[N+](C)C)c2ccccn2c1C | 819.398568 | 21 | [
"[(2,3-dimethylindolizin-1-yl)-phenylmethylidene]-dimethylazanium"
] | 250-1000 |
O=C(c1cn[nH]n1)N1CC(CO)C1 | 291.451004 | 13 | [
"[3-(hydroxymethyl)azetidin-1-yl]-(2H-triazol-4-yl)methanone"
] | 250-1000 |
CCCCOC1CC(=O)C1=CC(C#N)C#N | 359.460449 | 16 | [
"2-[(2-butoxy-4-oxocyclobutylidene)methyl]propanedinitrile"
] | 250-1000 |
O=C(NCCc1cc(F)cc2c1OCOC2)C1(c2cccc(Cl)c2)CC1 | 850.945093 | 26 | [
"1-(3-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]cyclopropane-1-carboxamide"
] | 250-1000 |
COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1c(C)cc(Br)cc1C | 867.465128 | 27 | [
"3-bromo-N-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-chloro-2,6-dimethoxybenzamide"
] | 250-1000 |
CCCC1CCC(Nc2ncc(I)cn2)CC1 | 331.022741 | 17 | [
"5-iodo-N-(4-propylcyclohexyl)pyrimidin-2-amine"
] | 250-1000 |
Cc1cc(-c2ccc(C3(C(=O)O)CC3)cc2)ccc1-c1cnn(C)c1NC(=O)OCc1ccccc1 | 1,420.917076 | 36 | [
"1-[4-[3-methyl-4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid"
] | 1000+ |
O=C(CN1CSCC1=O)NCCSCc1ccsc1 | 422.618803 | 19 | [
"2-(4-oxo-1,3-thiazolidin-3-yl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide"
] | 250-1000 |
CCC(CC)C1CCC(c2ccc(C#N)cc2)CC1 | 413.99866 | 19 | [
"4-(4-pentan-3-ylcyclohexyl)benzonitrile"
] | 250-1000 |
Cc1cc(F)c(Br)cc1NCc1ccc(Cl)c(Br)c1 | 616.635226 | 19 | [
"5-bromo-N-[(3-bromo-4-chlorophenyl)methyl]-4-fluoro-2-methylaniline"
] | 250-1000 |
C=Cc1cn2c(C)c(/C=C\C=C/C)nc2n1-c1cccc(O)c1 | 925.637503 | 23 | [
"3-[2-ethenyl-5-methyl-6-[(1Z,3Z)-penta-1,3-dienyl]imidazo[1,2-a]imidazol-1-yl]phenol"
] | 250-1000 |
CC1CCCCC1n1ccnc1SCC(=O)O | 391.612277 | 17 | [
"2-[1-(2-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid"
] | 250-1000 |
CC1CCC(Cn2c(Nc3ccc(Oc4cccc(C#N)n4)cc3)nc(=O)n(CC(O)(CO)CO)c2=O)CC1 | 1,432.84716 | 39 | [
"6-[4-[[5-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-1-[(4-methylcyclohexyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carbonitrile"
] | 1000+ |
CC(Cc1ccc(O)cc1)c1cn(Cc2ccccc2)nn1 | 719.602899 | 22 | [
"4-[2-(1-benzyltriazol-4-yl)propyl]phenol"
] | 250-1000 |
CC[C@@](C)(N)c1cc2c(cc1F)C[C@H](CCCB(O)O)[C@]2(C)C(=O)O | 664.721305 | 25 | [
"(1S,2S)-6-[(2R)-2-aminobutan-2-yl]-2-(3-boronopropyl)-5-fluoro-1-methyl-2,3-dihydroindene-1-carboxylic acid"
] | 250-1000 |
CCNCc1nccn1CCCSC | 247.270079 | 14 | [
"N-[[1-(3-methylsulfanylpropyl)imidazol-2-yl]methyl]ethanamine"
] | 0-250 |
CCN(CC)c1ccc(-c2ccc(C(C)CC(C)(C)C)cc2)cc1 | 612.580216 | 24 | [
"4-[4-(4,4-dimethylpentan-2-yl)phenyl]-N,N-diethylaniline"
] | 250-1000 |
CC1=CC=C2C(Cl)=NC(N)=NC12 | 349.314474 | 12 | [
"4-chloro-7-methyl-7aH-cyclopenta[d]pyrimidin-2-amine"
] | 250-1000 |
O=C(O)Cn1cc(CNC(=O)NCc2ccncn2)nn1 | 613.289234 | 21 | [
"2-[4-[(pyrimidin-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid"
] | 250-1000 |
CCCCCCCCC(Cc1cc(C)nn1C)NCCC | 370.540385 | 21 | [
"1-(2,5-dimethylpyrazol-3-yl)-N-propyldecan-2-amine"
] | 250-1000 |
Cc1cc(C(C)Oc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)nc2)c2ccccc2n1 | 1,175.644488 | 34 | [
"N-[4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-5-[1-(2-methylquinolin-4-yl)ethoxy]pyridine-2-carboxamide"
] | 1000+ |
Cc1ccc(Oc2nc(-c3ccncc3)nc3ccsc23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1 | 1,803.616466 | 44 | [
"4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide"
] | 1000+ |
Cc1cc(C(C)C)nc(N2CCN(C(=O)NCC3(C)COC3)CC2)n1 | 621.892482 | 25 | [
"N-[(3-methyloxetan-3-yl)methyl]-4-(4-methyl-6-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide"
] | 250-1000 |
Cc1cc(Nc2ccc3c(c2)C(=O)N(c2cc(Oc4ccncc4)ccn2)C3)ccn1 | 1,259.814243 | 31 | [
"6-[(2-methylpyridin-4-yl)amino]-2-(4-pyridin-4-yloxypyridin-2-yl)-3H-isoindol-1-one"
] | 1000+ |
Nc1ncccc1CC(=O)C(N)c1ccccc1 | 539.745185 | 18 | [
"1-amino-3-(2-aminopyridin-3-yl)-1-phenylpropan-2-one"
] | 250-1000 |
C1CCC2(CC1)SC1(CCCCC1)SC1(CCCCC1)S2 | 291.601078 | 21 | [
"7,14,21-trithiatrispiro[5.1.58.1.515.16]henicosane"
] | 250-1000 |
CC1C(=O)NCC(=O)N1C(C)c1ccccc1F | 489.634518 | 18 | [
"1-[1-(2-fluorophenyl)ethyl]-6-methylpiperazine-2,5-dione"
] | 250-1000 |
[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4cc(C#N)c(-n5c6ccccc6c6ccccc65)cc43)cc2)ccc1-n1c2ccccc2c2ccccc21 | 3,345.10394 | 55 | [
"2-carbazol-9-yl-9-[4-(4-carbazol-9-yl-3-isocyanophenyl)phenyl]carbazole-3-carbonitrile"
] | 1000+ |
CCn1nc(C)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC(C)(C)C)ncnc4C4CC4)nc32)cc1 | 1,608.15615 | 38 | [
"6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine"
] | 1000+ |
O=c1[nH]c(NN=C[C@@H]2CC=CCC2)nnc1-c1ccccc1 | 735.701427 | 22 | [
"3-[2-[[(1S)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one"
] | 250-1000 |
CC(O)c1onc(C(N)=O)c1[C@@H](C)Cn1ccc(-c2cc(F)c(C#N)c(F)c2)n1 | 1,090.485425 | 29 | [
"4-[(2R)-1-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1,2-oxazole-3-carboxamide"
] | 1000+ |
COCCOc1ncccc1NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12 | 1,204.769179 | 32 | [
"3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(2-methoxyethoxy)pyridin-3-yl]propanamide"
] | 1000+ |
CC1(Nc2ccc(N3CCOCC3)cc2)N=CC=C(c2ccc(OC3CCNCC3(F)F)c(C#N)c2)N1 | 1,220.392424 | 37 | [
"2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-methyl-2-(4-morpholin-4-ylanilino)-1H-pyrimidin-6-yl]benzonitrile"
] | 1000+ |
O=[N+]([O-])Nc1nc(O)cn1Cc1ccc(Cl)nc1 | 568.082126 | 18 | [
"N-[1-[(6-chloropyridin-3-yl)methyl]-4-hydroxyimidazol-2-yl]nitramide"
] | 250-1000 |
CS(=O)(=O)N(CCC(=O)Nc1c(F)cccc1F)Cc1ccccn1 | 824.708375 | 25 | [
"N-(2,6-difluorophenyl)-3-[methylsulfonyl(pyridin-2-ylmethyl)amino]propanamide"
] | 250-1000 |
CC1OC2CCCCC2O1 | 110.425999 | 10 | [
"2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole"
] | 0-250 |
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C | 1,295.388448 | 35 | [
"3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide"
] | 1000+ |
CC(C)(C)n1nc(C2CCC2)cc1N | 328.79211 | 14 | [
"2-tert-butyl-5-cyclobutylpyrazol-3-amine"
] | 250-1000 |
Cc1cc(OCCOCCOCCOCC#P=O)ccc1CCc1ccc(N)cc1 | 851.377677 | 30 | [
"4-[2-[2-methyl-4-[2-[2-[2-[2-(oxo-lambda5-phosphanylidyne)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]aniline"
] | 250-1000 |
CCCC[Sn](CCCC)(CCCC)C1=C(C)C(=O)C12OCCO2 | 427.756641 | 23 | [
"2-methyl-1-tributylstannyl-5,8-dioxaspiro[3.4]oct-1-en-3-one"
] | 250-1000 |
C=C(C)C(=O)Oc1c2c(c(OC(=O)C(=C)C)c3c1SC(=C1C(=O)N(CCCC)N(CCCC)C1=O)S3)SC(=C(C(=O)OCC)C(=O)OCC)S2 | 1,629.925583 | 50 | [
"diethyl 2-[6-(1,2-dibutyl-3,5-dioxopyrazolidin-4-ylidene)-4,8-bis(2-methylprop-2-enoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate"
] | 1000+ |
COC(=O)N(C(=O)[C@@H](N)[C@H](c1cncc(F)c1)c1ccc(Cl)c(F)c1)c1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1 | 1,676.730712 | 50 | [
"methyl N-[(2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(5-fluoropyridin-3-yl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate"
] | 1000+ |
C#CCNC(C#N)c1ccc(O)c(OC)c1 | 443.312474 | 16 | [
"2-(4-hydroxy-3-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile"
] | 250-1000 |
COP(=O)([O-])OCCCCCCO | 160.961891 | 13 | [
"6-hydroxyhexyl methyl phosphate"
] | 0-250 |
C=C(Nc1ccc(-c2ccccc2F)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(C)CC4)c3)cc12 | 1,615.874802 | 39 | [
"6-(2-fluorophenyl)-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]pyridin-3-yl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine"
] | 1000+ |
O=CN[C@H]1COCC(OCc2ccccc2)[C@@H](OCC2=CCCC=C2)COC1=O | 717.272491 | 29 | [
"N-[(3S,8S)-8-(cyclohexa-1,5-dien-1-ylmethoxy)-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]formamide"
] | 250-1000 |
CC12CCCCN1S(=O)(=O)C(C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C2O | 1,277.565256 | 35 | [
"[2-(3-hydroxy-3a-methyl-1,1-dioxo-4,5,6,7-tetrahydro-[1,2]thiazolo[2,3-a]pyridin-2-yl)-2-oxoethyl]-triphenylphosphanium"
] | 1000+ |
Cc1cccc(N2C(=O)/C(=C\c3csnn3)c3ccccc3C2=O)c1 | 1,009.023382 | 25 | [
"(4Z)-2-(3-methylphenyl)-4-(thiadiazol-4-ylmethylidene)isoquinoline-1,3-dione"
] | 1000+ |
ClP(CCP(c1cccs1)c1cccs1)c1cccs1 | 570.705564 | 20 | [
"chloro-(2-dithiophen-2-ylphosphanylethyl)-thiophen-2-ylphosphane"
] | 250-1000 |
[C-]#[N+]c1cccc(-c2ccc(-c3cc(-c4ccc(-c5cccc(C#N)n5)cc4)cc(-c4ccc(-c5cccc(C#N)n5)cc4)c3)cc2)n1 | 2,122.19318 | 48 | [
"6-[4-[3-[4-(6-cyanopyridin-2-yl)phenyl]-5-[4-(6-isocyanopyridin-2-yl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile"
] | 1000+ |
CC(C)[Si](Oc1cccc2c1C(=O)O[C@@H](CCC=O)C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C/C=C/C2)(C(C)C)C(C)C | 1,531.409238 | 51 | [
"3-[(4S,6R,7S,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal"
] | 1000+ |
CC[C@H](C)c1ccc(C(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)cc1 | 678.764105 | 24 | [
"1-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione"
] | 250-1000 |
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