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 |
|---|---|---|---|---|
N[C@H]1CN(c2nccc(Oc3cn[nH]c3C3=CCC(F)(F)CC3)n2)C[C@@H]1c1cc(F)c(F)cc1F | 1,279.037846 | 35 | [
"(3R,4S)-1-[4-[[5-(4,4-difluorocyclohexen-1-yl)-1H-pyrazol-4-yl]oxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine"
] | 1000+ |
CCNCc1cnc(Oc2cc(F)c(Cl)cc2Br)c(Cl)c1 | 655.111401 | 21 | [
"N-[[6-(2-bromo-4-chloro-5-fluorophenoxy)-5-chloropyridin-3-yl]methyl]ethanamine"
] | 250-1000 |
COc1cc(C(=O)NCCC2C=c3ccc(C)c(C)c3=NC2=O)cc(OC)c1OC | 1,082.302153 | 30 | [
"N-[2-(7,8-dimethyl-2-oxo-3H-quinolin-3-yl)ethyl]-3,4,5-trimethoxybenzamide"
] | 1000+ |
COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)N(C)C(=O)CCCC(=O)O)nc2)ccc1NC(=O)Nc1ccccc1C | 1,509.153273 | 44 | [
"5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pyridin-2-yl]ethyl]-methylamino]-5-oxopentanoic acid"
] | 1000+ |
CC(C)c1ccccc1C1CCCc2ccccc21 | 565.755923 | 19 | [
"1-(2-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene"
] | 250-1000 |
CC(C)(C)C1=Nc2cc(F)ccc2C2Nc3ccccc3N12 | 789.159545 | 22 | [
"6-tert-butyl-3-fluoro-12,12a-dihydrobenzimidazolo[1,2-c]quinazoline"
] | 250-1000 |
O=C(Nc1cccc2c1CCC2=O)c1cnn(C2CC2)c1 | 743.730405 | 21 | [
"1-cyclopropyl-N-(1-oxo-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide"
] | 250-1000 |
Cc1ccc(NC(=O)CN2CCCn3cccc3C2c2cccc([N+](=O)[O-])c2)cc1C | 1,121.51713 | 31 | [
"N-(3,4-dimethylphenyl)-2-[1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]acetamide"
] | 1000+ |
CCNCc1ccccc1S(=O)(=O)NCc1csc(=O)[nH]1 | 749.77202 | 21 | [
"2-(ethylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide"
] | 250-1000 |
OC(CNCc1ccccc1Cl)COc1cnsn1 | 495.479535 | 19 | [
"1-[(2-chlorophenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol"
] | 250-1000 |
COc1cc2c(cc1OCCN1CCOCC1)CNc1c(NC(C)/C=C\C=C/CF)ncnc1O2 | 1,042.757507 | 35 | [
"N-[(3Z,5Z)-7-fluorohepta-3,5-dien-2-yl]-9-methoxy-8-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine"
] | 1000+ |
CC(C)CN(CC1CCCN1)C(=O)c1n[nH]c(C(C)C)n1 | 462.383963 | 21 | [
"N-(2-methylpropyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide"
] | 250-1000 |
Nc1cnc([N+](=O)[O-])c(Cl)n1 | 302.143574 | 11 | [
"6-chloro-5-nitropyrazin-2-amine"
] | 250-1000 |
CCn1nc(C)c(N)c1C(=O)NCC(=O)OC | 439.004564 | 17 | [
"methyl 2-[(4-amino-2-ethyl-5-methylpyrazole-3-carbonyl)amino]acetate"
] | 250-1000 |
CC(=O)OOC(=O)C(N)CCC(=O)NC(CS)C(=O)NCC(=O)O | 498.694645 | 24 | [
"2-[[2-[(5-acetylperoxy-4-amino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid"
] | 250-1000 |
COc1cc(-c2cc(C(=O)c3cc(-c4cc(OC)c(O)c([N+](=O)[O-])c4)nc4ccccc34)c3ccccc3n2)cc([N+](=O)[O-])c1O | 2,095.148905 | 46 | [
"bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)quinolin-4-yl]methanone"
] | 1000+ |
CCN(c1ccncc1)S(=O)(=O)c1c(C)ccc(C)c1N | 743.014089 | 21 | [
"2-amino-N-ethyl-3,6-dimethyl-N-pyridin-4-ylbenzenesulfonamide"
] | 250-1000 |
CCc1cnc(CNc2nccc(C(=O)O)c2Cl)s1 | 600.410474 | 19 | [
"3-chloro-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]pyridine-4-carboxylic acid"
] | 250-1000 |
CC(C)n1nc(Br)nc1Oc1cccc(F)c1Cl | 573.411123 | 18 | [
"3-bromo-5-(2-chloro-3-fluorophenoxy)-1-propan-2-yl-1,2,4-triazole"
] | 250-1000 |
C=Cc1cc(C=O)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1 | 762.654264 | 23 | [
"2-(4-cyanoanilino)-2-(3-ethenyl-5-formylphenyl)acetic acid"
] | 250-1000 |
C[C@@H](CON1C(=O)c2ccccc2C1=O)O[Si](C)(C)C(C)(C)C | 586.264537 | 23 | [
"2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]isoindole-1,3-dione"
] | 250-1000 |
N#CCCCCn1cc(CN)cn1 | 284.049963 | 13 | [
"5-[4-(aminomethyl)pyrazol-1-yl]pentanenitrile"
] | 250-1000 |
Cc1ccc(CNc2ncnc3c(C)[nH]nc23)cc1 | 699.433111 | 19 | [
"3-methyl-N-[(4-methylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine"
] | 250-1000 |
CC1C(C(=O)O)CCN1C(=O)c1cc2c([nH]c1=O)CCCCC2 | 694.32405 | 23 | [
"2-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid"
] | 250-1000 |
C[C@H](O)CCCCn1c(=O)c2c(ncn2COC(=O)CCCC[C@]2(C)CCSS2)n(C)c1=O | 1,069.146201 | 33 | [
"[1-[(5S)-5-hydroxyhexyl]-3-methyl-2,6-dioxopurin-7-yl]methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate"
] | 1000+ |
CNC(Cc1ccccc1Cl)Cn1cnc2ccccc21 | 735.488242 | 21 | [
"1-(benzimidazol-1-yl)-3-(2-chlorophenyl)-N-methylpropan-2-amine"
] | 250-1000 |
CNC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O | 243.4932 | 15 | [
"(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(methylamino)-6-oxohexanoic acid"
] | 0-250 |
Brc1ccc2c(c1)-c1[nH]c3ccccc3c1CC2 | 754.877991 | 18 | [
"2-bromo-6,11-dihydro-5H-benzo[a]carbazole"
] | 250-1000 |
Cc1ccccc1-c1nc(CCO)cn1C | 488.427858 | 16 | [
"2-[1-methyl-2-(2-methylphenyl)imidazol-4-yl]ethanol"
] | 250-1000 |
CCCOCCC(=O)NCc1cccc(C#CCCO)c1 | 488.298855 | 21 | [
"N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide"
] | 250-1000 |
COP(=O)(OC)OC(=CF)C(=O)N(C)C | 295.75567 | 15 | [
"[3-(dimethylamino)-1-fluoro-3-oxoprop-1-en-2-yl] dimethyl phosphate"
] | 250-1000 |
COc1ccc(F)cc1CC(C)(C)c1nc(C)c(C(=O)O)s1 | 709.411636 | 22 | [
"2-[1-(5-fluoro-2-methoxyphenyl)-2-methylpropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid"
] | 250-1000 |
CN[C@@H]1CCN(C2=C3OC[C@@H]([C@H](C)OC)NC3=NC(N)N2C)C1 | 508.19557 | 23 | [
"(7S)-7-[(1S)-1-methoxyethyl]-3-methyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,6,7,8-tetrahydropyrimido[5,4-b][1,4]oxazin-2-amine"
] | 250-1000 |
CN(CNc1cc(C(F)(F)F)cc(OCC(F)(F)F)n1)c1ccc(C(F)(F)F)cc1 | 845.523169 | 30 | [
"N'-methyl-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)pyridin-2-yl]-N'-[4-(trifluoromethyl)phenyl]methanediamine"
] | 250-1000 |
CN(C)c1nc(N2CC[C@@](O)(CO)C2)ncc1F | 443.051431 | 18 | [
"(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-ol"
] | 250-1000 |
C#C/C=C\CCCCCCCCCCCCCC/C=C\CC/C=C/C#CC(O)C#CCCCC/C=C\CCCCCC/C=C/C(O)C#C | 1,065.517643 | 48 | [
"(4E,12Z,23E,27Z,43Z)-hexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayne-3,20-diol"
] | 1000+ |
CCCC(C)[N-]C | 35.161259 | 7 | [
"methyl(pentan-2-yl)azanide"
] | 0-250 |
CC(C)Cc1ccc2cc(-c3ccnc4c3sc3c(C(C)C)c5ccccc5cc34)oc2c1 | 1,650.842551 | 33 | [
"15-[6-(2-methylpropyl)-1-benzofuran-2-yl]-2-propan-2-yl-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene"
] | 1000+ |
Nc1n[nH]nc1C(=O)NCCCl | 272.557225 | 12 | [
"5-amino-N-(2-chloroethyl)-2H-triazole-4-carboxamide"
] | 250-1000 |
CCNc1ccc(Cl)c(C(=O)NC(C)CSCC)n1 | 428.349398 | 19 | [
"3-chloro-6-(ethylamino)-N-(1-ethylsulfanylpropan-2-yl)pyridine-2-carboxamide"
] | 250-1000 |
CC1OC(C)(CO)CC1F | 116.774514 | 10 | [
"(4-fluoro-2,5-dimethyloxolan-2-yl)methanol"
] | 0-250 |
CCOCCN(CC)c1ccc(S(=O)(=O)NC)c(N)c1 | 531.66296 | 20 | [
"2-amino-4-[2-ethoxyethyl(ethyl)amino]-N-methylbenzenesulfonamide"
] | 250-1000 |
CC1CNCCN1c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1 | 842.009692 | 27 | [
"N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide"
] | 250-1000 |
O=C(C(C=NC(=S)N[C@@H]1C(=O)Nc2ccccc21)=C(O)c1ccccc1)c1ccccc1 | 1,237.556562 | 32 | [
"1-(2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene)-3-[(3S)-2-oxo-1,3-dihydroindol-3-yl]thiourea"
] | 1000+ |
COCC[C@H]1CSC(N)=N[C@]1(C)c1cc(NC(=O)c2cnc(OCc3ncco3)cn2)cc(C)c1F | 1,238.158675 | 36 | [
"N-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoro-5-methylphenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide"
] | 1000+ |
NC(=O)N(OP(=O)(O)O)c1nccs1 | 361.063473 | 14 | [
"[carbamoyl(1,3-thiazol-2-yl)amino] dihydrogen phosphate"
] | 250-1000 |
CCCSCc1ncc(/C=C/C(=O)O)s1 | 346.946517 | 15 | [
"(E)-3-[2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid"
] | 250-1000 |
COCCn1nnnc1[C@H](c1ccccc1Cl)[NH+]1CC[NH+](C)CC1 | 655.522122 | 24 | [
"1-[(S)-(2-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium"
] | 250-1000 |
Clc1nc(-c2cccnc2)sc1-c1cccnc1 | 652.512912 | 18 | [
"4-chloro-2,5-dipyridin-3-yl-1,3-thiazole"
] | 250-1000 |
Fc1ccc(NCc2cnn(-c3ccccc3)n2)cc1F | 740.43936 | 21 | [
"3,4-difluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline"
] | 250-1000 |
C[C@H]1CC[C@H]2[C@H](C1)c1c(c3ccccc3c3nc4cc(C(=O)c5ccc(NS(C)(=O)=O)cc5)ccc4nc13)OC2(C)C | 2,019.152014 | 42 | [
"N-[4-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carbonyl]phenyl]methanesulfonamide"
] | 1000+ |
CCOc1ccc(-c2c(-c3ccc(C)cc3)sc(-c3ccc(C)cc3)c2-c2ccc(OCC)cc2)cc1 | 1,346.395268 | 37 | [
"3,4-bis(4-ethoxyphenyl)-2,5-bis(4-methylphenyl)thiophene"
] | 1000+ |
CSCCN(C)S(=O)(=O)c1c[nH]c(CN)c1 | 427.717427 | 16 | [
"5-(aminomethyl)-N-methyl-N-(2-methylsulfanylethyl)-1H-pyrrole-3-sulfonamide"
] | 250-1000 |
COCCNc1ccc(SNc2ccc(C)c3c(C#N)c[nH]c23)cc1C#N | 1,044.932294 | 27 | [
"7-[[3-cyano-4-(2-methoxyethylamino)phenyl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile"
] | 1000+ |
CCCC1CCC(CCc2cc(F)c(C#Cc3ccc(Cl)cc3)c(F)c2)CC1 | 814.082057 | 28 | [
"2-[2-(4-chlorophenyl)ethynyl]-1,3-difluoro-5-[2-(4-propylcyclohexyl)ethyl]benzene"
] | 250-1000 |
CNc1nccc2c(N)cc(Cl)cc12 | 481.99596 | 14 | [
"7-chloro-1-N-methylisoquinoline-1,5-diamine"
] | 250-1000 |
COCCOc1cncnc1CN | 254.899384 | 13 | [
"[5-(2-methoxyethoxy)pyrimidin-4-yl]methanamine"
] | 250-1000 |
CC(C)(C)C(O)c1cn[nH]c1-c1ccc(F)cc1 | 525.472174 | 18 | [
"1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,2-dimethylpropan-1-ol"
] | 250-1000 |
COc1ccc(OC)c(-c2csc(N(C)Cc3ccc(C(=O)NC(CC(C)C)C(=O)O)cc3)n2)c1 | 1,160.048881 | 35 | [
"2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-4-methylpentanoic acid"
] | 1000+ |
CO/C=C1\C(C)=CC[C@@H]2[C@@]3(C)CC[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]3CC[C@@]12C | 789.175004 | 30 | [
"[(1aS,1bR,3aR,4E,7aR,7bR,9aR)-4-(methoxymethylidene)-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-9a-yl]oxy-tert-butyl-dimethylsilane"
] | 250-1000 |
Cc1ccc([C@H]2OC3=C(C(=N)[C@@H]2C#N)C(=O)CC(C)(C)C3)o1 | 733.330351 | 22 | [
"(2S,3R)-4-imino-7,7-dimethyl-2-(5-methylfuran-2-yl)-5-oxo-2,3,6,8-tetrahydrochromene-3-carbonitrile"
] | 250-1000 |
CCCCCCCCC(S)C(S)(OCCCC)OCCCC | 227.127046 | 22 | [
"1,1-dibutoxydecane-1,2-dithiol"
] | 0-250 |
CC1CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccccc1 | 1,048.253522 | 26 | [
"2-methyl-5-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one"
] | 1000+ |
CC(C)(O)C(C)(C)O[B]c1cc2c(-c3ccccc3)nc3ccccc3c2c2nc(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)nc12 | 2,458.165709 | 49 | [] | 1000+ |
COC1CC(OC2CCN(C(=O)C(C)(C)CC(C)CN3CC(OC)C3)CC2)C1 | 506.666142 | 28 | [
"5-(3-methoxyazetidin-1-yl)-1-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2,2,4-trimethylpentan-1-one"
] | 250-1000 |
CCn1nc(C(F)F)c(C=CCBr)c1Cl | 363.239472 | 15 | [
"4-(3-bromoprop-1-enyl)-5-chloro-3-(difluoromethyl)-1-ethylpyrazole"
] | 250-1000 |
COc1cc(C=Cc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(CO)C(=O)O | 1,099.605676 | 33 | [
"2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid"
] | 1000+ |
CC(C)c1cc(F)cc(F)c1C(=O)N1CCC(C)(F)C1 | 540.165318 | 20 | [
"(2,4-difluoro-6-propan-2-ylphenyl)-(3-fluoro-3-methylpyrrolidin-1-yl)methanone"
] | 250-1000 |
CCN(CC)c1cc(CCC(=O)NCc2ccco2)ccn1 | 577.349803 | 22 | [
"3-[2-(diethylamino)pyridin-4-yl]-N-(furan-2-ylmethyl)propanamide"
] | 250-1000 |
N#CC(C(N)=O)N1C=CC=CC1 | 274.517785 | 12 | [
"2-cyano-2-(2H-pyridin-1-yl)acetamide"
] | 250-1000 |
CC(C)C(=O)NC(c1cccc(C2CCCCC2)n1)P(C)(C)=O | 588.439311 | 23 | [
"N-[(6-cyclohexylpyridin-2-yl)-dimethylphosphorylmethyl]-2-methylpropanamide"
] | 250-1000 |
C=C(COC1=CC(CC(=O)OC)CC=C1)CN(CC1C=CC=C(C(F)(F)F)C1Cl)CC(c1ccccc1)C1C=CC=CC1 | 1,294.898753 | 43 | [
"methyl 2-[3-[2-[[[6-chloro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-cyclohexa-2,4-dien-1-yl-2-phenylethyl)amino]methyl]prop-2-enoxy]cyclohexa-2,4-dien-1-yl]acetate"
] | 1000+ |
C=C(NC(CCCC)C(=C)C(C)(C)C)C(C(C)C)N(C)C(C)(C)C | 406.666302 | 24 | [
"3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine"
] | 250-1000 |
O=C(Oc1ccc2cc(Cl)ccc2c1)c1ccc([NH+]([O-])O)cc1 | 862.101295 | 23 | [
"4-(6-chloronaphthalen-2-yl)oxycarbonyl-N-hydroxybenzeneamine oxide"
] | 250-1000 |
CC(C)C(C)(C)CNC(=O)N1CSCC1C(=O)O | 331.284213 | 18 | [
"3-(2,2,3-trimethylbutylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid"
] | 250-1000 |
ON=C1CCc2c(OCC(F)(F)F)cccc21 | 454.520032 | 17 | [
"N-[4-(2,2,2-trifluoroethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine"
] | 250-1000 |
Cn1c(C#N)cc(=O)n(N)c1=O | 461.907146 | 12 | [
"1-amino-3-methyl-2,6-dioxopyrimidine-4-carbonitrile"
] | 250-1000 |
CC(C)(C)OC(=O)NCc1cccc(-c2cc(C(C)(C)C(=O)O)cc(-c3cc4c(Cl)nccc4[nH]3)c2OCc2ccccc2)c1 | 1,858.409058 | 45 | [
"2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid"
] | 1000+ |
CN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O | 932.5595 | 23 | [
"4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide"
] | 250-1000 |
CCOC1CC(NCC2(O)CCCCC2)C1(C)C | 271.667167 | 18 | [
"1-[[(3-ethoxy-2,2-dimethylcyclobutyl)amino]methyl]cyclohexan-1-ol"
] | 250-1000 |
O=C(OCCN1CCN(C(=O)C(F)(F)F)CC1)c1ccccc1 | 540.648125 | 23 | [
"2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl benzoate"
] | 250-1000 |
CC#CSC1=NCCS1 | 175.232219 | 9 | [
"2-prop-1-ynylsulfanyl-4,5-dihydro-1,3-thiazole"
] | 0-250 |
Cc1cccc(NC(=O)NCc2ccn(-c3cc4nc(C)c(=O)[nH]c4cc3C(F)(F)F)c2)c1 | 1,405.482031 | 33 | [
"1-[[1-[3-methyl-2-oxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methyl]-3-(3-methylphenyl)urea"
] | 1000+ |
c1cc([C@@H]2CNCC23CCC3)[nH]n1 | 287.12832 | 13 | [
"(8S)-8-(1H-pyrazol-5-yl)-6-azaspiro[3.4]octane"
] | 250-1000 |
Cc1cc(COc2ccc(S(=O)(=O)/C=C/c3ccccc3C)cc2)c2cc(F)ccc2n1 | 1,411.218909 | 32 | [
"6-fluoro-2-methyl-4-[[4-[(E)-2-(2-methylphenyl)ethenyl]sulfonylphenoxy]methyl]quinoline"
] | 1000+ |
CCOP(=O)(CN(CCc1ccccn1)C(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC | 1,012.840208 | 36 | [
"2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(diethoxyphosphorylmethyl)-N-(2-pyridin-2-ylethyl)acetamide"
] | 1000+ |
COc1ccc(C#N)c2cc(O)sc12 | 524.6369 | 14 | [
"2-hydroxy-7-methoxy-1-benzothiophene-4-carbonitrile"
] | 250-1000 |
C[Si](C(=O)c1ncc[nH]1)(C(=O)c1ncc[nH]1)C(=O)c1ncc[nH]1 | 725.851318 | 23 | [
"[bis(1H-imidazole-2-carbonyl)-methylsilyl]-(1H-imidazol-2-yl)methanone"
] | 250-1000 |
Cc1ccc2c(n1)CC=C2 | 286.779782 | 10 | [
"2-methyl-7H-cyclopenta[b]pyridine"
] | 250-1000 |
COC(=O)c1cc(CNc2cc(OC)c(OC)c(OC)c2)ccc1OC | 749.614929 | 26 | [
"methyl 2-methoxy-5-[(3,4,5-trimethoxyanilino)methyl]benzoate"
] | 250-1000 |
CC(N)C/C=C/NC1=CC(=O)C(=O)c2cccnc21 | 573.808738 | 19 | [
"8-[[(E)-4-aminopent-1-enyl]amino]quinoline-5,6-dione"
] | 250-1000 |
CCOC(=O)/C=C(\c1ccc(N(C)C)cc1)C(F)(F)F | 490.135634 | 20 | [
"ethyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate"
] | 250-1000 |
CC1(C)OC[C@H](C[C@@H]([Se]c2ccccc2)[C@@H]2N=C(C(Cl)(Cl)Cl)O[C@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1 | 1,378.059373 | 45 | [
"tert-butyl-[2-[(4R,5S)-4-[(1R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylselanylethyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazol-5-yl]ethoxy]-diphenylsilane"
] | 1000+ |
C[C@H](Nc1nccc(-c2ccccn2)n1)C1=CCCCC1 | 621.697052 | 21 | [
"N-[(1S)-1-(cyclohexen-1-yl)ethyl]-4-pyridin-2-ylpyrimidin-2-amine"
] | 250-1000 |
CC1CC(NC(=O)C2CC2C)CC(C)(C)C1 | 284.459929 | 16 | [
"2-methyl-N-(3,3,5-trimethylcyclohexyl)cyclopropane-1-carboxamide"
] | 250-1000 |
NC(=S)c1ccc(Br)cc1N1CCCCc2ccccc21 | 684.240368 | 21 | [
"4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide"
] | 250-1000 |
CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)C(F)(F)C(=O)O | 569.85323 | 27 | [
"2,2,3,4,4,5,5,6,6,7,7,8,8-tridecafluoro-3-hydroxyundecanoic acid"
] | 250-1000 |
CC(C)=CC(C)(O)C1C2CNC1C2 | 226.474834 | 13 | [
"2-(2-azabicyclo[2.1.1]hexan-5-yl)-4-methylpent-3-en-2-ol"
] | 0-250 |
Cc1cccc(C)c1C(C(C)C)C(C)C | 292.560237 | 15 | [
"2-(2,4-dimethylpentan-3-yl)-1,3-dimethylbenzene"
] | 250-1000 |
C[C@@H]1C=C(c2ccccc2)[C@@H]2CC(=O)[C@]3(O)c4ccccc4[C@H]1[C@H]23 | 866.54847 | 24 | [
"(1R,8R,11R,14R,15S)-8-hydroxy-14-methyl-12-phenyltetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6,12-tetraen-9-one"
] | 250-1000 |
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