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#Cc1ccc(S(=O)(=O)CCSc2ccncc2)cc1 | 705.089165 | 20 | [
"4-(2-pyridin-4-ylsulfanylethylsulfonyl)benzonitrile"
] | 250-1000 |
CC(Cl)c1nc2cc(I)c(F)cc2n1CCc1ccsc1 | 767.67063 | 21 | [
"2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-3-ylethyl)benzimidazole"
] | 250-1000 |
COc1cc(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)ccc1OC(F)F | 1,112.725766 | 31 | [
"N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-(difluoromethoxy)-3-methoxybenzamide"
] | 1000+ |
CC#CCN1C(N2CCC[C@@H](N)C2)=NC2C1C(=O)N(Cc1cccnc1C#N)C(=O)N2Cc1cccnc1C#N | 1,496.628604 | 40 | [
"3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(2-cyanopyridin-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-3-yl]methyl]pyridine-2-carbonitrile"
] | 1000+ |
CCOC(=O)C(C(=O)OCC)=C(C)O | 229.927929 | 14 | [
"diethyl 2-(1-hydroxyethylidene)propanedioate"
] | 0-250 |
CC1(C)CN(C(=O)c2cc(Cl)ccc2Br)CC[S@]1=O | 547.444796 | 19 | [
"(2-bromo-5-chlorophenyl)-[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone"
] | 250-1000 |
COC(C)(C)c1nc(-c2ccc(Oc3ncccn3)cc2)no1 | 769.53415 | 23 | [
"5-(2-methoxypropan-2-yl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole"
] | 250-1000 |
Cc1ccc(N(CCCCN2CCCC2C)c2ccccc2)cc1 | 605.626858 | 24 | [
"4-methyl-N-[4-(2-methylpyrrolidin-1-yl)butyl]-N-phenylaniline"
] | 250-1000 |
CCCCCC1CCc2[nH]c(=O)c(C(N)=O)cc2C1=O | 589.271689 | 20 | [
"2,5-dioxo-6-pentyl-1,6,7,8-tetrahydroquinoline-3-carboxamide"
] | 250-1000 |
CCNc1cccc(-c2cscn2)c1 | 395.4296 | 14 | [
"N-ethyl-3-(1,3-thiazol-4-yl)aniline"
] | 250-1000 |
O=C(OC1OC2(c3ccco3)C1C(F)(F)C(F)(F)C2(F)F)c1ccccc1 | 866.813495 | 27 | [
"[2,2,3,3,4,4-hexafluoro-5-(furan-2-yl)-6-oxabicyclo[3.2.0]heptan-7-yl] benzoate"
] | 250-1000 |
CC1C(c2ccccc2)CC(NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3[nH]c([C@H](C)[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc32)C(=O)N1CC=O | 2,020.898011 | 56 | [
"tert-butyl N-[(2R,3R)-3-[(4S)-3'-[[6-methyl-2-oxo-1-(2-oxoethyl)-5-phenylpiperidin-3-yl]carbamoyl]-5-oxospiro[1,6-dihydropyrrolo[2,3-b]pyrrole-4,6'-5,7-dihydrocyclopenta[b]pyridine]-2-yl]butan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate"
] | 1000+ |
C/C=C(\C=C/CN1CCCCC1=O)N1CCc2c(C(=O)OC)nn(-c3ccc(O)cc3)c2C(=O)C1 | 1,179.094211 | 35 | [
"methyl 1-(4-hydroxyphenyl)-8-oxo-6-[(2E,4Z)-6-(2-oxopiperidin-1-yl)hexa-2,4-dien-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-d]azepine-3-carboxylate"
] | 1000+ |
CCCNc1cc([N+](=O)[O-])cc(OCC2CCCCO2)n1 | 475.286966 | 21 | [
"4-nitro-6-(oxan-2-ylmethoxy)-N-propylpyridin-2-amine"
] | 250-1000 |
O=C(N[C@H]1CCc2ccccc21)c1ccc(-c2c3c(nc(CCc4ccc(F)cc4)c2C(=O)O)[C@@H]2CCC(=O)N2C3)c([N+](=O)[O-])c1 | 1,942.499152 | 46 | [
"(9aS)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-nitrophenyl]-2-[2-(4-fluorophenyl)ethyl]-7-oxo-5,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid"
] | 1000+ |
O=C(NO)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1Cc1ccccc1 | 1,466.639036 | 35 | [
"2-benzyl-4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-N-hydroxybenzamide"
] | 1000+ |
Cc1noc(-c2ccc3nc(Nc4cc(CCl)ccn4)[nH]c3c2)n1 | 1,008.656212 | 24 | [
"N-[4-(chloromethyl)pyridin-2-yl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine"
] | 1000+ |
CC[Si](CC)(CC)O[C@H]1[C@H](O)C=CO[C@@H]1COCc1ccccc1 | 493.083406 | 24 | [
"(2R,3S,4R)-2-(phenylmethoxymethyl)-3-triethylsilyloxy-3,4-dihydro-2H-pyran-4-ol"
] | 250-1000 |
Cc1c(Cl)cccc1N1CCC(n2cccn2)CC1 | 542.523259 | 19 | [
"1-(3-chloro-2-methylphenyl)-4-pyrazol-1-ylpiperidine"
] | 250-1000 |
Nc1cccc(C#Cc2ccc(Cl)cc2Cl)c1 | 609.104654 | 17 | [
"3-[2-(2,4-dichlorophenyl)ethynyl]aniline"
] | 250-1000 |
CCC[C@H]1C=CCN1C(=O)c1ccc(-c2cccc(C#N)n2)cc1 | 802.378828 | 24 | [
"6-[4-[(2S)-2-propyl-2,5-dihydropyrrole-1-carbonyl]phenyl]pyridine-2-carbonitrile"
] | 250-1000 |
Cc1[nH]n(-c2ccc(F)c(F)c2)c(=O)c1/N=N/c1cccc(-c2cccc(-c3nn[nH]n3)c2O)c1 | 1,623.296613 | 35 | [
"2-(3,4-difluorophenyl)-4-[[3-[2-hydroxy-3-(2H-tetrazol-5-yl)phenyl]phenyl]diazenyl]-5-methyl-1H-pyrazol-3-one"
] | 1000+ |
CC#[N+]CCC(=O)OC(C)(C)C | 204.793988 | 12 | [
"N-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]acetonitrilium"
] | 0-250 |
N#C[C@@H](c1cccc2ccccc12)[C@H](O)c1ccccc1 | 784.025457 | 21 | [
"(2R,3S)-3-hydroxy-2-naphthalen-1-yl-3-phenylpropanenitrile"
] | 250-1000 |
CCNC(=O)[C@@H]1CCC[C@H]1CC | 155.917569 | 12 | [
"(1R,2R)-N,2-diethylcyclopentane-1-carboxamide"
] | 0-250 |
Cc1cc(C(N)=S)ccc1NCc1ccccn1 | 552.220492 | 18 | [
"3-methyl-4-(pyridin-2-ylmethylamino)benzenecarbothioamide"
] | 250-1000 |
COCC(C)Oc1ccnc2cc(Br)cnc12 | 518.83183 | 17 | [
"3-bromo-8-(1-methoxypropan-2-yloxy)-1,5-naphthyridine"
] | 250-1000 |
CCOc1ccc(C(CC)CCSC#N)c(C)c1C | 450.797535 | 19 | [
"3-(4-ethoxy-2,3-dimethylphenyl)pentyl thiocyanate"
] | 250-1000 |
CCOc1cccc2sc(NC(=O)COc3ccc(Cl)cc3Cl)nc12 | 914.044393 | 25 | [
"2-(2,4-dichlorophenoxy)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide"
] | 250-1000 |
CC[C@@H](c1cccc(OC(=O)N2CCCCC2CNC(=O)[C@@H](N)CCC/N=C(\C)N)c1)[C@@H](C)CN(C)C | 886.42339 | 37 | [
"[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[[[(2S)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate"
] | 250-1000 |
CC(C)c1cc(/C=C/C(C)(C)C)ccn1 | 342.601487 | 15 | [
"4-[(E)-3,3-dimethylbut-1-enyl]-2-propan-2-ylpyridine"
] | 250-1000 |
CCOc1ccccc1-n1nnnc1SCc1nc(N)c2ccccc2n1 | 1,082.198964 | 27 | [
"2-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]quinazolin-4-amine"
] | 1000+ |
COc1ccc([C@H]2NC(=O)OCC2(C)C)c(Cl)c1OC | 530.150343 | 20 | [
"(4S)-4-(2-chloro-3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one"
] | 250-1000 |
CCCS(=O)(=O)N1CCC(F)(c2nc(-c3ccccc3)no2)CC1 | 783.908787 | 24 | [
"5-(4-fluoro-1-propylsulfonylpiperidin-4-yl)-3-phenyl-1,2,4-oxadiazole"
] | 250-1000 |
CN(CC(=O)N(Cc1ccco1)c1ccccc1)CC(C)(C)O | 602.951865 | 23 | [
"N-(furan-2-ylmethyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-phenylacetamide"
] | 250-1000 |
Cn1nnc(C(C)(C)O)n1 | 223.796977 | 10 | [
"2-(2-methyltetrazol-5-yl)propan-2-ol"
] | 0-250 |
COCCC(=O)NC1CCc2cc(Cc3c(C(C)C)[nH]c(C)c(C)c3=O)ccc21 | 959.328625 | 29 | [
"N-[5-[(5,6-dimethyl-4-oxo-2-propan-2-yl-1H-pyridin-3-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxypropanamide"
] | 250-1000 |
CCn1c(=O)c2[nH]c(Cc3ccccn3)nc2n(CC)c1=O | 920.741182 | 22 | [
"1,3-diethyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione"
] | 250-1000 |
F/C=C(\N1CCC(C(F)(F)F)CC1)C(F)(F)F | 282.699945 | 17 | [
"1-[(Z)-1,3,3,3-tetrafluoroprop-1-en-2-yl]-4-(trifluoromethyl)piperidine"
] | 250-1000 |
CSc1cc(F)cc(F)c1OC(C)=O | 366.074741 | 14 | [
"(2,4-difluoro-6-methylsulfanylphenyl) acetate"
] | 250-1000 |
CCCNCC1(O)CN(C(=O)c2cn(C)c(=O)cc2Nc2ccc(Br)cc2F)C1 | 972.684051 | 29 | [
"4-(4-bromo-2-fluoroanilino)-5-[3-hydroxy-3-(propylaminomethyl)azetidine-1-carbonyl]-1-methylpyridin-2-one"
] | 250-1000 |
COC(=O)C1C2C=CC(C(=O)Nc3ccccc3)(CC2)C1C(=O)OC | 713.784454 | 25 | [
"dimethyl 1-(phenylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate"
] | 250-1000 |
C1=CCCC(n2c3cnccc3c3cc(-c4ccc(-c5cc6c7ccncc7n(-c7ccccc7)c6cn5)cc4)ncc32)=C1 | 2,428.46126 | 44 | [
"4-[4-(8-cyclohexa-1,3-dien-1-yl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)phenyl]-8-phenyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene"
] | 1000+ |
CCCc1nc(NN)c(C)c(NCC2CCCS2)n1 | 417.739758 | 19 | [
"6-hydrazinyl-5-methyl-2-propyl-N-(thiolan-2-ylmethyl)pyrimidin-4-amine"
] | 250-1000 |
COc1ccc(Cc2nc(C(=O)Nc3cc(Cl)ccn3)cc(=O)[nH]2)cc1 | 986.226421 | 26 | [
"N-(4-chloropyridin-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide"
] | 250-1000 |
O=C(O)CCC/C=C/c1ccc(C(=O)NN2CCc3ccccc32)cc1 | 812.260832 | 26 | [
"(E)-6-[4-(2,3-dihydroindol-1-ylcarbamoyl)phenyl]hex-5-enoic acid"
] | 250-1000 |
CC1=C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@H]1C[C@@H](O)[C@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 708.590607 | 30 | [
"(1S,3aS,5aR,7R,8R,8aR,9aR)-7-hydroxy-1,5,8-trimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one"
] | 250-1000 |
CCN(CCN1CCO[C@@H](C)C1)CC(=O)N[C@H]1CCS(=O)(=O)C1 | 496.950457 | 23 | [
"N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[(2S)-2-methylmorpholin-4-yl]ethyl]amino]acetamide"
] | 250-1000 |
CN=S(C)(=O)c1nc(C)cc(=O)[nH]1 | 482.756176 | 13 | [
"2-(N,S-dimethylsulfonimidoyl)-4-methyl-1H-pyrimidin-6-one"
] | 250-1000 |
[B]C1=CC=C(C(=O)OC)CC1 | 228.246557 | 11 | [] | 0-250 |
CCOC(=O)CN(C(=O)c1scnc1C)c1ccc(C)cc1 | 664.285372 | 22 | [
"ethyl 2-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)acetate"
] | 250-1000 |
Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCC(C)C2)n1 | 604.061383 | 20 | [
"6-methyl-2-(3-methylcyclopentyl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine"
] | 250-1000 |
CCNc1nccn1Cc1ccc(C(C)C)cc1 | 482.694751 | 18 | [
"N-ethyl-1-[(4-propan-2-ylphenyl)methyl]imidazol-2-amine"
] | 250-1000 |
COc1nc(C)c(C(C)C)c(C)n1 | 284.78821 | 13 | [
"2-methoxy-4,6-dimethyl-5-propan-2-ylpyrimidine"
] | 250-1000 |
CCCCC(CC)CCCC1(CCCC(CC)CCCC)COc2c(CC)sc(C(C)(C)C)c2OC1 | 706.784437 | 36 | [
"6-tert-butyl-8-ethyl-3,3-bis(4-ethyloctyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine"
] | 250-1000 |
Cc1c(Cl)c(CSc2nnc(Cc3cccs3)n2C)nc2ccccc12 | 1,057.034628 | 26 | [
"3-chloro-4-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline"
] | 1000+ |
CNC1(c2ccc(I)cn2)CC1 | 277.084939 | 12 | [
"1-(5-iodopyridin-2-yl)-N-methylcyclopropan-1-amine"
] | 250-1000 |
Cc1nsc(C)c1C(=O)Nc1cccc(Oc2ccnc3ccccc23)c1 | 1,112.446968 | 27 | [
"3,5-dimethyl-N-(3-quinolin-4-yloxyphenyl)-1,2-thiazole-4-carboxamide"
] | 1000+ |
C=C/C=C\c1c(C)c(=CC#N)c2ccccc2/c1=C(\C#N)CCCCCC | 1,056.656754 | 27 | [
"(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-4-(cyanomethylidene)-3-methylnaphthalen-1-ylidene]octanenitrile"
] | 1000+ |
O=C(O)c1ccc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)cc1I | 1,228.689042 | 30 | [
"4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-iodobenzoic acid"
] | 1000+ |
CC1CN(C(C)c2cc(S(N)(=O)=O)nn2C)C1 | 516.408248 | 17 | [
"1-methyl-5-[1-(3-methylazetidin-1-yl)ethyl]pyrazole-3-sulfonamide"
] | 250-1000 |
CC(CC(F)(F)F)NC1CCCC(C2CC2)C1 | 247.539355 | 17 | [
"3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)cyclohexan-1-amine"
] | 0-250 |
CC1(C)CCC(=O)C1Sc1ccccc1 | 356.058519 | 15 | [
"3,3-dimethyl-2-phenylsulfanylcyclopentan-1-one"
] | 250-1000 |
CCCC(C)(CCCC(C)(C)OCC)OCC | 181.360841 | 17 | [
"2,6-diethoxy-2,6-dimethylnonane"
] | 0-250 |
COC(=O)[C@@H](N)Cc1cc(CC(=O)OCc2ccccc2)cc(C[C@H](N)C(=O)OC)c1 | 857.944639 | 31 | [
"methyl (2S)-2-amino-3-[3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]propanoate"
] | 250-1000 |
CC(=O)C1C(=O)N(C)N=C1C | 244.825129 | 11 | [
"4-acetyl-2,5-dimethyl-4H-pyrazol-3-one"
] | 0-250 |
Cn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5ccc6c(c5c5cccnc54)N(c4ccccc4)c4ccccc4C6(C)C)c3)c2)nc2ccccc21 | 3,514.178566 | 64 | [
"[3-(14,14-dimethyl-21-phenyl-7,9,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane"
] | 1000+ |
CSn1nc(C)cc1S(=O)(=O)c1cccc(C)c1 | 675.135899 | 18 | [
"3-methyl-5-(3-methylphenyl)sulfonyl-1-methylsulfanylpyrazole"
] | 250-1000 |
[2H]C([2H])([2H])C(=O)OC1c2ccccc2C1[Si](C)(C)C | 505.345173 | 16 | [
"(8-trimethylsilyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl) 2,2,2-trideuterioacetate"
] | 250-1000 |
COc1cncc(C(OC)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c1 | 686.354084 | 25 | [
"6-diazo-2-[[2-methoxy-2-(5-methoxypyridin-3-yl)acetyl]amino]-5-oxohexanoic acid"
] | 250-1000 |
CO[C@H]1OCCC=CC1(O)CCl | 171.685908 | 12 | [
"(7S)-6-(chloromethyl)-7-methoxy-3,7-dihydro-2H-oxepin-6-ol"
] | 0-250 |
CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2ccsc2c1=O | 997.21191 | 25 | [
"2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide"
] | 250-1000 |
C=N/C=C\C=C(/C)c1nnc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)o1 | 3,523.960974 | 68 | [
"N-[(1Z,3E)-4-[5-[3,5-bis(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]penta-1,3-dienyl]methanimine"
] | 1000+ |
CNc1cc(Cl)cc(Cl)c1OCC(C)C | 339.604961 | 15 | [
"3,5-dichloro-N-methyl-2-(2-methylpropoxy)aniline"
] | 250-1000 |
O=C1CCC[C@]2(c3ccccc3)OCCCN12 | 413.490203 | 17 | [
"(9aR)-9a-phenyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one"
] | 250-1000 |
CCCCOc1nc(NCc2ccccc2)c2nc(OC)n(C3CCCCO3)c2n1 | 954.311451 | 30 | [
"N-benzyl-2-butoxy-8-methoxy-9-(oxan-2-yl)purin-6-amine"
] | 250-1000 |
CCON(OCC)C(=O)C(C)(C)C | 156.732974 | 13 | [
"N,N-diethoxy-2,2-dimethylpropanamide"
] | 0-250 |
Clc1ccccc1Cn1nc(CNCCCSc2nnnn2-c2ccccc2)c(-c2ccccc2)n1 | 1,387.625961 | 36 | [
"N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine"
] | 1000+ |
COc1cc2c(cc1OC)C1(CCN(C(=O)[C@@H]3COCCN3C)CC1)OCC2 | 729.751281 | 28 | [
"(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[(3S)-4-methylmorpholin-3-yl]methanone"
] | 250-1000 |
COc1nccc(F)c1S(N)(=O)=O | 417.887583 | 13 | [
"4-fluoro-2-methoxypyridine-3-sulfonamide"
] | 250-1000 |
COC(=O)[C@]12[C@H]3C=C[C@H]4C3C3[C@H]1[C@H]1C(C)=C(c5ccccc5)C(c5ccccc5)=C(C)[C@@H]1[C@H]3[C@@]42C(=O)OC | 1,387.895095 | 38 | [
"dimethyl (1S,2S,3R,4S,7S,10S,11S,16S)-12,15-dimethyl-13,14-diphenylhexacyclo[7.7.0.02,7.03,10.04,8.011,16]hexadeca-5,12,14-triene-2,3-dicarboxylate"
] | 1000+ |
COc1ccc(C2=NN(C(=O)COc3ccc([N+](=O)[O-])cc3)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 | 1,202.609149 | 37 | [
"1-[(5R)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-2-(4-nitrophenoxy)ethanone"
] | 1000+ |
CCC(CC)C(Br)CNC(=O)c1ccn(C)c(=O)c1 | 480.579463 | 19 | [
"N-(2-bromo-3-ethylpentyl)-1-methyl-2-oxopyridine-4-carboxamide"
] | 250-1000 |
Cc1ccc(C#N)c(N2CCCC3(C2)CC3(F)F)n1 | 564.299771 | 19 | [
"2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-6-methylpyridine-3-carbonitrile"
] | 250-1000 |
Fc1cccc2ncoc12 | 355.133593 | 10 | [
"7-fluoro-1,3-benzoxazole"
] | 250-1000 |
CN(C(=O)C(C)(C)C(=O)O)c1ccc[nH]1 | 368.029037 | 15 | [
"2,2-dimethyl-3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid"
] | 250-1000 |
CN1CC(c2ccc3[nH]ccc3c2)c2ccccc2C1N1CCOCC1 | 912.401177 | 26 | [
"4-[4-(1H-indol-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]morpholine"
] | 250-1000 |
CCOC(=O)C[Si](C)(C)CN(C)C | 168.997637 | 13 | [
"ethyl 2-[(dimethylamino)methyl-dimethylsilyl]acetate"
] | 0-250 |
COc1ccccc1CN=[N+]=[N-] | 304.926212 | 12 | [
"1-(azidomethyl)-2-methoxybenzene"
] | 250-1000 |
CCCC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2c(I)nn(Cc3ncc(C(=O)O)cc3OC)c12 | 1,967.70903 | 52 | [
"6-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-1-yl]methyl]-5-methoxypyridine-3-carboxylic acid"
] | 1000+ |
C=Cn1cc(CN2CCCC(c3cc(N)n4nc(C)cc4n3)C2)c(C)n1 | 952.352683 | 26 | [
"5-[1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-amine"
] | 250-1000 |
Cc1csc(NC(=O)COC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)n1 | 1,341.887327 | 31 | [
"[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate"
] | 1000+ |
Cc1cc(F)c(N)cc1SCC(F)(F)F | 361.865356 | 15 | [
"2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline"
] | 250-1000 |
CCC1(CC)C(O)CC1OC1CCOCC1 | 219.217596 | 16 | [
"2,2-diethyl-3-(oxan-4-yloxy)cyclobutan-1-ol"
] | 0-250 |
Cn1cnc2c1CC(COc1ncccn1)N(C(=O)CC1(O)CCC1)C2 | 787.379183 | 26 | [
"2-(1-hydroxycyclobutyl)-1-[1-methyl-6-(pyrimidin-2-yloxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethanone"
] | 250-1000 |
CC[C@H](C)[C@H](NC(=O)CN(C)C)C(=O)C(C)C | 262.145077 | 17 | [
"2-(dimethylamino)-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide"
] | 250-1000 |
CC(=O)N[C@@H](C)CN1CCCc2cc(C)c(C)cc2C1 | 496.008526 | 20 | [
"N-[(2S)-1-(7,8-dimethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide"
] | 250-1000 |
Cc1c(C(=O)N2CCC[C@H]([C@H](C)N)C2)sc2ccccc12 | 661.853902 | 21 | [
"[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone"
] | 250-1000 |
O=C(CN(C1=NCCCS1)c1ccccc1)c1ccc2c(c1)OCCO2 | 823.060936 | 26 | [
"1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone"
] | 250-1000 |
C#C[C@@]12COC(=O)CCCCCCCCCCCCC(=O)O[C@H]1C[C@H](n1cnc3c(N)nc(F)nc31)O2 | 1,148.311258 | 37 | [
"(1S,19R,21R)-21-(6-amino-2-fluoropurin-9-yl)-19-ethynyl-2,17,20-trioxabicyclo[17.3.0]docosane-3,16-dione"
] | 1000+ |
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